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 1c9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVPLTPSQFA KAKSENFDKK VILSNLNKPH ALLWGPDNQI WLTERATGKI DATA SEQUENCE LRVNPESGSV KTVFQVPEIV NDADGQNGLL GFAFHPDFKN NPYIYISGTF DATA SEQUENCE KNPKSTDKEL PNQTIIRRYT YNKSTDTLEK PVDLLAGLPS SKDHQSGRLV DATA SEQUENCE IGPDQKIYYT IGDQGRNQLA YLFLPNQAQH TPTQQELNGK DYHTYMGKVL DATA SEQUENCE RLNLDGSIPK DNPSFNGVVS HIYTLGHRNP QGLAFTPNGK LLQSEQGPNS DATA SEQUENCE DDEINLIVKG GNYGWPNVAG YKDDSGYAYA NYSAAANKSI KDLAQNGVKV DATA SEQUENCE AAGVPVTKES EWTGKNFVPP LKTLYTVQDT YNYNDPTcGE MTYIcWPTVA DATA SEQUENCE PSSAYVYKGG KKAITGWENT LLVPSLKRGV IFRIKLDPTY STTYDDAVPM DATA SEQUENCE FKSNNRYRDV IASPDGNVLY VLTDTAGNVQ KDDGSVTNTL ENPGSLIKFT DATA SEQUENCE YK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.461 176.300 0.269 0.000 2.045 1 D CA 0.000 54.126 54.000 0.210 0.000 0.868 1 D CB 0.000 40.917 40.800 0.195 0.000 0.688 2 V N 1.893 121.888 119.914 0.135 0.000 2.546 2 V HA 0.408 4.527 4.120 -0.001 0.000 0.284 2 V C -1.967 173.937 176.094 -0.316 0.000 1.050 2 V CA -1.281 61.011 62.300 -0.012 0.000 0.981 2 V CB 1.072 32.874 31.823 -0.033 0.000 0.990 2 V HN 0.414 nan 8.190 nan 0.000 0.474 3 P HA 0.119 nan 4.420 nan 0.000 0.265 3 P C -0.303 176.589 177.300 -0.681 0.000 1.193 3 P CA 0.083 62.408 63.100 -1.291 0.000 0.765 3 P CB 0.394 31.743 31.700 -0.585 0.000 0.823 4 L N 1.893 122.703 121.223 -0.688 0.000 2.453 4 L HA 0.295 4.634 4.340 -0.001 0.000 0.261 4 L C 1.351 178.050 176.870 -0.285 0.000 1.179 4 L CA -0.289 54.246 54.840 -0.507 0.000 0.813 4 L CB 0.391 41.898 42.059 -0.919 0.000 1.110 4 L HN 0.426 nan 8.230 nan 0.000 0.466 5 T N -2.025 112.413 114.554 -0.193 0.000 2.918 5 T HA 0.283 4.633 4.350 -0.001 0.000 0.283 5 T C -1.964 172.802 174.700 0.111 0.000 1.001 5 T CA -1.910 60.187 62.100 -0.005 0.000 1.041 5 T CB 1.494 70.357 68.868 -0.009 0.000 1.028 5 T HN 0.317 nan 8.240 nan 0.000 0.511 6 P HA -0.183 nan 4.420 nan 0.000 0.217 6 P C 1.838 179.248 177.300 0.182 0.000 1.151 6 P CA 1.613 64.871 63.100 0.262 0.000 0.849 6 P CB -0.169 31.619 31.700 0.146 0.000 0.787 7 S N -1.014 114.740 115.700 0.089 0.000 2.383 7 S HA -0.185 4.284 4.470 -0.001 0.000 0.227 7 S C 2.035 176.650 174.600 0.025 0.000 1.026 7 S CA 0.895 59.125 58.200 0.050 0.000 0.981 7 S CB -1.212 62.002 63.200 0.024 0.000 0.818 7 S HN 0.216 nan 8.310 nan 0.000 0.472 8 Q N 0.174 119.955 119.800 -0.032 0.000 2.119 8 Q HA 0.076 4.415 4.340 -0.001 0.000 0.201 8 Q C 1.765 177.706 176.000 -0.099 0.000 0.972 8 Q CA 1.439 57.176 55.803 -0.110 0.000 0.847 8 Q CB -0.346 28.264 28.738 -0.212 0.000 0.903 8 Q HN 0.640 nan 8.270 nan 0.000 0.433 9 F N 0.250 120.208 119.950 0.013 0.000 2.146 9 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 9 F C 2.411 178.203 175.800 -0.015 0.000 1.096 9 F CA 0.672 58.671 58.000 -0.001 0.000 1.275 9 F CB -0.252 38.762 39.000 0.023 0.000 1.008 9 F HN 0.097 nan 8.300 nan 0.000 0.480 10 A N 0.887 123.823 122.820 0.192 0.000 1.940 10 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 10 A C 2.058 179.681 177.584 0.065 0.000 1.176 10 A CA 2.064 54.166 52.037 0.108 0.000 0.631 10 A CB -0.798 18.251 19.000 0.082 0.000 0.814 10 A HN 0.524 nan 8.150 nan 0.000 0.446 11 K N -0.480 119.945 120.400 0.042 0.000 2.487 11 K HA 0.371 4.691 4.320 -0.001 0.000 0.192 11 K C 0.810 177.413 176.600 0.005 0.000 1.027 11 K CA 0.726 57.024 56.287 0.020 0.000 1.054 11 K CB -0.189 32.314 32.500 0.006 0.000 0.824 11 K HN 0.226 nan 8.250 nan 0.000 0.510 12 A N 2.246 125.068 122.820 0.003 0.000 3.033 12 A HA 0.113 4.432 4.320 -0.001 0.000 0.250 12 A C 0.876 178.427 177.584 -0.055 0.000 1.633 12 A CA -0.390 51.619 52.037 -0.046 0.000 1.290 12 A CB -0.161 18.802 19.000 -0.062 0.000 1.048 12 A HN 0.138 nan 8.150 nan 0.000 0.648 13 K N 0.358 120.749 120.400 -0.014 0.000 2.296 13 K HA 0.025 4.345 4.320 -0.001 0.000 0.200 13 K C 0.245 176.854 176.600 0.014 0.000 1.048 13 K CA 0.639 56.939 56.287 0.021 0.000 0.966 13 K CB -0.131 32.398 32.500 0.049 0.000 0.754 13 K HN 0.539 nan 8.250 nan 0.000 0.466 14 S N 2.109 117.792 115.700 -0.028 0.000 3.488 14 S HA -0.070 4.400 4.470 -0.001 0.000 0.492 14 S C 0.550 175.244 174.600 0.156 0.000 0.779 14 S CA 0.378 58.578 58.200 -0.000 0.000 1.378 14 S CB -0.681 62.354 63.200 -0.276 0.000 0.924 14 S HN 0.337 nan 8.310 nan 0.000 0.719 15 E N 1.574 121.858 120.200 0.139 0.000 2.385 15 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 15 E C 1.471 178.161 176.600 0.150 0.000 1.013 15 E CA 0.578 57.060 56.400 0.137 0.000 0.866 15 E CB -0.273 29.475 29.700 0.080 0.000 0.832 15 E HN 0.913 nan 8.360 nan 0.000 0.500 16 N N 0.521 119.333 118.700 0.187 0.000 2.521 16 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 16 N C -0.328 175.204 175.510 0.037 0.000 1.146 16 N CA 0.212 53.314 53.050 0.086 0.000 0.893 16 N CB -0.376 38.183 38.487 0.120 0.000 0.975 16 N HN -0.030 nan 8.380 nan 0.000 0.451 17 F N 0.200 120.246 119.950 0.159 0.000 2.563 17 F HA 0.343 4.869 4.527 -0.001 0.000 0.316 17 F C -0.209 175.716 175.800 0.208 0.000 1.076 17 F CA -1.288 56.853 58.000 0.234 0.000 0.921 17 F CB 1.495 40.761 39.000 0.443 0.000 1.209 17 F HN -0.215 nan 8.300 nan 0.000 0.462 18 D N 2.404 122.996 120.400 0.320 0.000 2.295 18 D HA 0.107 4.746 4.640 -0.001 0.000 0.248 18 D C -0.304 176.142 176.300 0.244 0.000 1.154 18 D CA -0.223 53.904 54.000 0.212 0.000 0.857 18 D CB 1.525 42.382 40.800 0.093 0.000 1.117 18 D HN 0.380 nan 8.370 nan 0.000 0.468 19 K N 2.576 123.104 120.400 0.214 0.000 2.248 19 K HA 0.227 4.547 4.320 -0.001 0.000 0.281 19 K C -0.537 176.016 176.600 -0.078 0.000 1.054 19 K CA -0.544 55.779 56.287 0.060 0.000 0.903 19 K CB 0.745 33.372 32.500 0.212 0.000 1.077 19 K HN 0.227 nan 8.250 nan 0.000 0.474 20 K N 4.478 124.746 120.400 -0.219 0.000 2.637 20 K HA 0.172 4.492 4.320 -0.001 0.000 0.248 20 K C -1.344 175.152 176.600 -0.173 0.000 0.971 20 K CA -0.723 55.482 56.287 -0.136 0.000 0.858 20 K CB 1.527 33.984 32.500 -0.071 0.000 1.170 20 K HN 0.346 nan 8.250 nan 0.000 0.443 21 V N 6.829 126.667 119.914 -0.127 0.000 2.446 21 V HA 0.038 4.157 4.120 -0.001 0.000 0.276 21 V C 1.435 177.498 176.094 -0.052 0.000 1.030 21 V CA 0.220 62.459 62.300 -0.102 0.000 1.033 21 V CB 0.385 32.166 31.823 -0.070 0.000 0.993 21 V HN 0.786 nan 8.190 nan 0.000 0.477 22 I N 4.441 124.993 120.570 -0.031 0.000 2.364 22 I HA 0.096 4.265 4.170 -0.001 0.000 0.241 22 I C 0.651 176.762 176.117 -0.011 0.000 1.082 22 I CA 1.024 62.325 61.300 0.002 0.000 1.401 22 I CB 0.056 38.084 38.000 0.047 0.000 1.126 22 I HN 0.371 nan 8.210 nan 0.000 0.429 23 L N -0.506 120.709 121.223 -0.013 0.000 2.323 23 L HA 0.514 4.853 4.340 -0.001 0.000 0.265 23 L C -0.678 176.178 176.870 -0.023 0.000 1.012 23 L CA -0.348 54.480 54.840 -0.020 0.000 0.820 23 L CB 2.148 44.194 42.059 -0.022 0.000 1.334 23 L HN 0.030 nan 8.230 nan 0.000 0.427 24 S N 0.060 115.746 115.700 -0.024 0.000 2.588 24 S HA 0.336 4.805 4.470 -0.001 0.000 0.275 24 S C -0.344 174.241 174.600 -0.024 0.000 1.130 24 S CA -0.568 57.617 58.200 -0.024 0.000 0.855 24 S CB 1.707 64.892 63.200 -0.025 0.000 1.116 24 S HN 0.722 nan 8.310 nan 0.000 0.472 25 N N 0.542 119.228 118.700 -0.023 0.000 2.735 25 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 25 N C -0.793 174.703 175.510 -0.023 0.000 1.083 25 N CA 0.409 53.445 53.050 -0.023 0.000 0.703 25 N CB -1.478 36.996 38.487 -0.023 0.000 1.005 25 N HN 0.540 nan 8.380 nan 0.000 0.550 26 L N -0.246 120.964 121.223 -0.021 0.000 2.436 26 L HA 0.204 4.543 4.340 -0.001 0.000 0.265 26 L C 1.187 178.045 176.870 -0.019 0.000 1.168 26 L CA -0.426 54.401 54.840 -0.022 0.000 0.815 26 L CB 0.366 42.416 42.059 -0.016 0.000 1.109 26 L HN 0.240 nan 8.230 nan 0.000 0.462 27 N N 3.306 121.993 118.700 -0.023 0.000 2.555 27 N HA 0.036 4.775 4.740 -0.001 0.000 0.244 27 N C -0.658 174.845 175.510 -0.010 0.000 1.114 27 N CA -0.019 53.018 53.050 -0.021 0.000 0.963 27 N CB 0.083 38.552 38.487 -0.031 0.000 1.276 27 N HN 0.449 nan 8.380 nan 0.000 0.510 28 K N 0.928 121.329 120.400 0.001 0.000 3.689 28 K HA -0.135 4.184 4.320 -0.001 0.000 0.276 28 K C -2.374 174.254 176.600 0.048 0.000 0.932 28 K CA 0.085 56.386 56.287 0.024 0.000 0.758 28 K CB -1.045 31.467 32.500 0.020 0.000 1.500 28 K HN 0.495 nan 8.250 nan 0.000 0.448 29 P HA -0.061 nan 4.420 nan 0.000 0.267 29 P C -0.031 177.332 177.300 0.104 0.000 1.205 29 P CA 0.611 63.744 63.100 0.055 0.000 0.765 29 P CB 0.914 32.633 31.700 0.033 0.000 0.828 30 H N 3.324 122.408 119.070 0.023 0.000 2.317 30 H HA 0.497 5.053 4.556 -0.001 0.000 0.291 30 H C 0.005 175.382 175.328 0.082 0.000 0.999 30 H CA 0.699 56.773 56.048 0.044 0.000 1.336 30 H CB 0.552 30.334 29.762 0.033 0.000 1.485 30 H HN 0.508 nan 8.280 nan 0.000 0.597 31 A N 1.120 124.058 122.820 0.196 0.000 2.365 31 A HA 0.598 4.917 4.320 -0.001 0.000 0.318 31 A C -1.304 176.439 177.584 0.266 0.000 1.091 31 A CA -0.681 51.477 52.037 0.202 0.000 0.763 31 A CB 0.875 20.076 19.000 0.334 0.000 1.248 31 A HN 0.476 nan 8.150 nan 0.000 0.442 32 L N 0.381 121.745 121.223 0.235 0.000 2.381 32 L HA 0.967 5.306 4.340 -0.001 0.000 0.268 32 L C -1.576 175.449 176.870 0.257 0.000 0.997 32 L CA -0.774 54.226 54.840 0.266 0.000 0.818 32 L CB 1.673 43.842 42.059 0.183 0.000 1.310 32 L HN 0.599 nan 8.230 nan 0.000 0.416 33 L N 1.918 123.325 121.223 0.307 0.000 2.350 33 L HA 0.459 4.799 4.340 -0.001 0.000 0.260 33 L C -1.165 175.900 176.870 0.325 0.000 1.015 33 L CA -0.451 54.546 54.840 0.262 0.000 0.821 33 L CB 2.653 44.766 42.059 0.090 0.000 1.370 33 L HN 0.732 nan 8.230 nan 0.000 0.416 34 W N 2.356 123.732 121.300 0.126 0.000 2.357 34 W HA 0.428 5.088 4.660 -0.001 0.000 0.317 34 W C 0.142 176.615 176.519 -0.076 0.000 1.101 34 W CA -0.563 56.816 57.345 0.057 0.000 1.380 34 W CB 1.270 30.760 29.460 0.049 0.000 1.266 34 W HN 0.592 nan 8.180 nan 0.000 0.419 35 G N 6.655 115.190 108.800 -0.441 0.000 2.636 35 G HA2 0.090 4.050 3.960 -0.001 0.000 0.246 35 G HA3 0.090 4.050 3.960 -0.001 0.000 0.246 35 G C -1.457 173.078 174.900 -0.608 0.000 1.216 35 G CA -0.816 43.816 45.100 -0.780 0.000 0.854 35 G HN 0.378 nan 8.290 nan 0.000 0.572 36 P HA -0.076 nan 4.420 nan 0.000 0.218 36 P C 0.690 177.890 177.300 -0.167 0.000 1.149 36 P CA 1.242 64.118 63.100 -0.373 0.000 0.817 36 P CB 0.068 31.503 31.700 -0.442 0.000 0.785 37 D N -1.038 119.256 120.400 -0.176 0.000 2.346 37 D HA -0.049 4.590 4.640 -0.001 0.000 0.248 37 D C 0.309 176.552 176.300 -0.095 0.000 1.173 37 D CA -0.416 53.547 54.000 -0.062 0.000 0.878 37 D CB -1.426 39.380 40.800 0.009 0.000 0.919 37 D HN -0.046 nan 8.370 nan 0.000 0.513 38 N N 0.050 118.670 118.700 -0.133 0.000 2.681 38 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 38 N C -0.685 174.490 175.510 -0.558 0.000 1.133 38 N CA 0.876 53.850 53.050 -0.127 0.000 0.732 38 N CB -0.643 37.950 38.487 0.176 0.000 1.107 38 N HN 0.484 nan 8.380 nan 0.000 0.559 39 Q N -0.077 119.373 119.800 -0.582 0.000 2.297 39 Q HA 0.529 4.869 4.340 -0.001 0.000 0.268 39 Q C 0.566 176.204 176.000 -0.603 0.000 1.045 39 Q CA -0.560 54.920 55.803 -0.538 0.000 0.861 39 Q CB 1.613 30.176 28.738 -0.291 0.000 1.344 39 Q HN 0.244 nan 8.270 nan 0.000 0.452 40 I N 1.254 121.520 120.570 -0.506 0.000 2.315 40 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 40 I C -0.833 175.278 176.117 -0.010 0.000 1.006 40 I CA -0.493 60.637 61.300 -0.282 0.000 1.265 40 I CB 0.583 38.364 38.000 -0.364 0.000 1.387 40 I HN 0.301 nan 8.210 nan 0.000 0.475 41 W N 8.006 129.298 121.300 -0.012 0.000 2.478 41 W HA 0.628 5.287 4.660 -0.001 0.000 0.318 41 W C -0.632 176.026 176.519 0.232 0.000 1.062 41 W CA -0.784 56.660 57.345 0.165 0.000 1.210 41 W CB 1.173 30.899 29.460 0.443 0.000 1.325 41 W HN 0.186 nan 8.180 nan 0.000 0.496 42 L N 0.544 121.922 121.223 0.259 0.000 2.376 42 L HA 0.976 5.316 4.340 -0.001 0.000 0.258 42 L C -0.075 176.752 176.870 -0.072 0.000 1.013 42 L CA -0.831 54.096 54.840 0.144 0.000 0.822 42 L CB 1.815 43.925 42.059 0.085 0.000 1.388 42 L HN 0.315 nan 8.230 nan 0.000 0.413 43 T N -2.019 112.480 114.554 -0.092 0.000 2.918 43 T HA 0.648 4.998 4.350 -0.001 0.000 0.286 43 T C -0.461 174.211 174.700 -0.045 0.000 1.026 43 T CA -0.636 61.361 62.100 -0.172 0.000 1.031 43 T CB 1.536 70.276 68.868 -0.213 0.000 1.046 43 T HN 0.746 nan 8.240 nan 0.000 0.479 44 E N 1.177 121.335 120.200 -0.071 0.000 2.102 44 E HA 0.263 4.613 4.350 -0.001 0.000 0.263 44 E C 0.862 177.431 176.600 -0.051 0.000 0.894 44 E CA -0.624 55.752 56.400 -0.040 0.000 0.746 44 E CB 1.914 31.581 29.700 -0.055 0.000 1.129 44 E HN 0.678 nan 8.360 nan 0.000 0.416 45 R N 2.926 123.410 120.500 -0.026 0.000 2.083 45 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 45 R C 1.910 178.156 176.300 -0.089 0.000 1.137 45 R CA 1.985 58.036 56.100 -0.082 0.000 0.951 45 R CB -0.074 30.167 30.300 -0.099 0.000 0.851 45 R HN 0.580 nan 8.270 nan 0.000 0.434 46 A N -0.045 122.738 122.820 -0.062 0.000 1.858 46 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 46 A C 2.273 179.813 177.584 -0.074 0.000 1.190 46 A CA 2.219 54.218 52.037 -0.063 0.000 0.617 46 A CB -1.158 17.816 19.000 -0.043 0.000 0.827 46 A HN 0.650 nan 8.150 nan 0.000 0.443 47 T N -4.148 110.363 114.554 -0.072 0.000 2.985 47 T HA 0.328 4.677 4.350 -0.001 0.000 0.266 47 T C 1.538 176.178 174.700 -0.101 0.000 1.076 47 T CA 1.361 63.413 62.100 -0.081 0.000 1.135 47 T CB -0.347 68.474 68.868 -0.077 0.000 0.890 47 T HN 1.861 nan 8.240 nan 0.000 0.480 48 G N 1.429 110.166 108.800 -0.107 0.000 2.136 48 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.242 48 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.242 48 G C -0.079 174.740 174.900 -0.136 0.000 0.989 48 G CA 0.108 45.138 45.100 -0.116 0.000 0.682 48 G HN 0.695 nan 8.290 nan 0.000 0.522 49 K N -0.321 120.000 120.400 -0.133 0.000 2.154 49 K HA 0.647 4.966 4.320 -0.001 0.000 0.264 49 K C 0.248 176.764 176.600 -0.141 0.000 1.008 49 K CA -0.292 55.911 56.287 -0.140 0.000 0.937 49 K CB 1.172 33.602 32.500 -0.117 0.000 1.002 49 K HN 0.226 nan 8.250 nan 0.000 0.469 50 I N 4.118 124.620 120.570 -0.113 0.000 2.411 50 I HA 0.230 4.399 4.170 -0.001 0.000 0.284 50 I C -0.701 175.360 176.117 -0.094 0.000 1.012 50 I CA -0.568 60.656 61.300 -0.128 0.000 1.119 50 I CB 0.860 38.834 38.000 -0.044 0.000 1.261 50 I HN 0.283 nan 8.210 nan 0.000 0.448 51 L N 6.190 127.339 121.223 -0.122 0.000 2.322 51 L HA 0.602 4.942 4.340 -0.001 0.000 0.279 51 L C 0.051 176.760 176.870 -0.269 0.000 1.036 51 L CA -0.719 54.022 54.840 -0.165 0.000 0.807 51 L CB 1.665 43.650 42.059 -0.123 0.000 1.226 51 L HN 0.546 nan 8.230 nan 0.000 0.433 52 R N 2.209 122.447 120.500 -0.437 0.000 2.310 52 R HA 0.644 4.983 4.340 -0.001 0.000 0.324 52 R C -1.530 174.529 176.300 -0.401 0.000 0.955 52 R CA -0.470 55.223 56.100 -0.679 0.000 0.830 52 R CB 1.567 31.194 30.300 -1.123 0.000 1.154 52 R HN 0.477 nan 8.270 nan 0.000 0.458 53 V N 4.032 123.750 119.914 -0.327 0.000 2.581 53 V HA 0.250 4.369 4.120 -0.001 0.000 0.303 53 V C 0.023 175.972 176.094 -0.241 0.000 1.041 53 V CA -1.051 61.112 62.300 -0.229 0.000 0.907 53 V CB 1.746 33.469 31.823 -0.167 0.000 0.994 53 V HN 0.727 nan 8.190 nan 0.000 0.442 54 N N 4.860 123.456 118.700 -0.173 0.000 2.415 54 N HA 0.216 4.955 4.740 -0.001 0.000 0.246 54 N C -1.831 173.618 175.510 -0.102 0.000 1.078 54 N CA -1.637 51.327 53.050 -0.143 0.000 0.942 54 N CB 1.969 40.400 38.487 -0.093 0.000 1.140 54 N HN 0.280 nan 8.380 nan 0.000 0.501 55 P HA -0.186 nan 4.420 nan 0.000 0.217 55 P C 0.755 178.115 177.300 0.100 0.000 1.158 55 P CA 1.484 64.567 63.100 -0.027 0.000 0.887 55 P CB 0.474 32.199 31.700 0.042 0.000 0.792 56 E N -1.280 118.966 120.200 0.077 0.000 2.140 56 E HA -0.028 4.321 4.350 -0.001 0.000 0.191 56 E C 2.076 178.700 176.600 0.041 0.000 0.973 56 E CA 1.332 57.779 56.400 0.079 0.000 0.829 56 E CB -0.311 29.435 29.700 0.076 0.000 0.781 56 E HN 0.327 nan 8.360 nan 0.000 0.466 57 S N -1.009 114.698 115.700 0.013 0.000 2.456 57 S HA 0.158 4.627 4.470 -0.001 0.000 0.224 57 S C 1.665 176.259 174.600 -0.011 0.000 1.035 57 S CA 0.947 59.146 58.200 -0.001 0.000 0.940 57 S CB 0.572 63.765 63.200 -0.012 0.000 0.799 57 S HN 0.255 nan 8.310 nan 0.000 0.508 58 G N 1.650 110.436 108.800 -0.023 0.000 2.141 58 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 58 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 58 G C 0.113 174.982 174.900 -0.051 0.000 0.982 58 G CA 0.239 45.320 45.100 -0.032 0.000 0.662 58 G HN 1.532 nan 8.290 nan 0.000 0.527 59 S N -0.261 115.404 115.700 -0.059 0.000 2.515 59 S HA 0.555 5.024 4.470 -0.001 0.000 0.285 59 S C 0.511 175.055 174.600 -0.095 0.000 1.265 59 S CA 0.006 58.165 58.200 -0.068 0.000 1.079 59 S CB 1.945 65.106 63.200 -0.065 0.000 0.877 59 S HN 1.176 nan 8.310 nan 0.000 0.493 60 V N 2.889 122.751 119.914 -0.088 0.000 2.837 60 V HA 0.666 4.786 4.120 -0.001 0.000 0.310 60 V C 0.189 176.216 176.094 -0.111 0.000 1.059 60 V CA -0.893 61.341 62.300 -0.109 0.000 1.004 60 V CB 1.380 33.148 31.823 -0.091 0.000 1.045 60 V HN 1.002 nan 8.190 nan 0.000 0.465 61 K N 0.780 121.097 120.400 -0.140 0.000 2.588 61 K HA 0.342 4.661 4.320 -0.001 0.000 0.250 61 K C -1.013 175.505 176.600 -0.136 0.000 0.972 61 K CA -0.404 55.807 56.287 -0.127 0.000 0.821 61 K CB 1.926 34.344 32.500 -0.136 0.000 1.249 61 K HN 0.764 nan 8.250 nan 0.000 0.442 62 T N 3.582 118.080 114.554 -0.094 0.000 2.848 62 T HA 0.055 4.405 4.350 -0.001 0.000 0.283 62 T C 1.438 176.110 174.700 -0.046 0.000 0.919 62 T CA -0.302 61.749 62.100 -0.082 0.000 1.071 62 T CB 0.512 69.337 68.868 -0.073 0.000 0.912 62 T HN 0.378 nan 8.240 nan 0.000 0.570 63 V N 2.945 122.830 119.914 -0.049 0.000 2.358 63 V HA 0.084 4.203 4.120 -0.001 0.000 0.246 63 V C 0.465 176.689 176.094 0.217 0.000 1.047 63 V CA 1.254 63.584 62.300 0.049 0.000 1.035 63 V CB -0.453 31.367 31.823 -0.004 0.000 0.658 63 V HN 0.779 nan 8.190 nan 0.000 0.452 64 F N -0.767 119.169 119.950 -0.023 0.000 2.678 64 F HA 0.535 5.062 4.527 -0.001 0.000 0.308 64 F C -0.870 174.884 175.800 -0.078 0.000 1.118 64 F CA -1.112 56.864 58.000 -0.041 0.000 0.959 64 F CB 1.769 40.739 39.000 -0.050 0.000 1.305 64 F HN -0.111 nan 8.300 nan 0.000 0.443 65 Q N 4.638 123.872 119.800 -0.944 0.000 2.347 65 Q HA 0.550 4.890 4.340 -0.001 0.000 0.265 65 Q C -1.573 173.853 176.000 -0.956 0.000 1.024 65 Q CA -0.770 54.625 55.803 -0.680 0.000 0.731 65 Q CB 1.662 30.171 28.738 -0.383 0.000 1.245 65 Q HN 0.603 nan 8.270 nan 0.000 0.472 66 V N 6.939 126.517 119.914 -0.559 0.000 2.475 66 V HA 0.093 4.212 4.120 -0.001 0.000 0.292 66 V C -1.798 174.263 176.094 -0.055 0.000 1.003 66 V CA -0.688 61.507 62.300 -0.175 0.000 1.120 66 V CB -0.227 31.680 31.823 0.140 0.000 0.937 66 V HN 0.725 nan 8.190 nan 0.000 0.476 67 P HA 0.215 nan 4.420 nan 0.000 0.275 67 P C 0.137 177.571 177.300 0.224 0.000 1.228 67 P CA -0.048 63.100 63.100 0.081 0.000 0.786 67 P CB 0.749 32.504 31.700 0.092 0.000 0.927 68 E N -0.620 119.670 120.200 0.150 0.000 3.070 68 E HA -0.142 4.208 4.350 -0.001 0.000 0.285 68 E C -0.150 176.546 176.600 0.161 0.000 0.972 68 E CA 0.483 57.001 56.400 0.196 0.000 0.915 68 E CB -1.611 28.256 29.700 0.279 0.000 1.466 68 E HN 0.384 nan 8.360 nan 0.000 0.432 69 I N 1.404 121.975 120.570 0.001 0.000 2.581 69 I HA 0.003 4.173 4.170 -0.001 0.000 0.285 69 I C 0.716 176.735 176.117 -0.163 0.000 1.129 69 I CA 0.196 61.356 61.300 -0.233 0.000 1.397 69 I CB 0.094 37.974 38.000 -0.199 0.000 1.399 69 I HN -0.175 nan 8.210 nan 0.000 0.537 70 V N 7.381 127.177 119.914 -0.197 0.000 2.546 70 V HA 0.314 4.434 4.120 -0.001 0.000 0.284 70 V C 0.226 176.255 176.094 -0.108 0.000 1.050 70 V CA -0.529 61.709 62.300 -0.102 0.000 0.981 70 V CB 1.513 33.302 31.823 -0.057 0.000 0.990 70 V HN 0.876 nan 8.190 nan 0.000 0.474 71 N N 2.095 120.753 118.700 -0.069 0.000 2.455 71 N HA 0.329 5.069 4.740 -0.001 0.000 0.285 71 N C -1.703 173.785 175.510 -0.036 0.000 1.080 71 N CA -0.570 52.444 53.050 -0.060 0.000 0.932 71 N CB 1.895 40.340 38.487 -0.070 0.000 1.610 71 N HN 0.647 nan 8.380 nan 0.000 0.493 72 D N 2.426 122.811 120.400 -0.025 0.000 2.277 72 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 72 D C 0.979 177.268 176.300 -0.018 0.000 1.134 72 D CA -0.300 53.691 54.000 -0.015 0.000 0.863 72 D CB 1.478 42.276 40.800 -0.003 0.000 1.143 72 D HN 0.647 nan 8.370 nan 0.000 0.458 73 A N 3.236 126.046 122.820 -0.018 0.000 2.032 73 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 73 A C 1.558 179.133 177.584 -0.016 0.000 1.165 73 A CA 1.626 53.653 52.037 -0.017 0.000 0.645 73 A CB -0.259 18.731 19.000 -0.016 0.000 0.807 73 A HN 0.728 nan 8.150 nan 0.000 0.453 74 D N -1.545 118.845 120.400 -0.017 0.000 2.379 74 D HA 0.211 4.851 4.640 -0.001 0.000 0.208 74 D C 0.887 177.175 176.300 -0.020 0.000 1.065 74 D CA 0.714 54.702 54.000 -0.021 0.000 0.848 74 D CB -0.324 40.459 40.800 -0.029 0.000 0.949 74 D HN 0.297 nan 8.370 nan 0.000 0.509 75 G N 0.051 108.845 108.800 -0.011 0.000 2.552 75 G HA2 0.337 4.296 3.960 -0.001 0.000 0.318 75 G HA3 0.337 4.296 3.960 -0.001 0.000 0.318 75 G C 0.108 175.007 174.900 -0.001 0.000 1.240 75 G CA -0.548 44.551 45.100 -0.002 0.000 1.002 75 G HN 0.001 nan 8.290 nan 0.000 0.493 76 Q N -0.429 119.375 119.800 0.007 0.000 2.220 76 Q HA 0.097 4.436 4.340 -0.001 0.000 0.205 76 Q C 0.204 176.189 176.000 -0.024 0.000 0.865 76 Q CA -0.432 55.377 55.803 0.009 0.000 0.960 76 Q CB 0.197 28.958 28.738 0.038 0.000 1.097 76 Q HN 0.629 nan 8.270 nan 0.000 0.493 77 N N -0.344 118.338 118.700 -0.031 0.000 2.447 77 N HA 0.633 5.373 4.740 -0.001 0.000 0.271 77 N C 0.543 175.993 175.510 -0.100 0.000 1.226 77 N CA 0.354 53.370 53.050 -0.057 0.000 0.980 77 N CB 0.776 39.242 38.487 -0.035 0.000 1.206 77 N HN 0.044 nan 8.380 nan 0.000 0.558 78 G N -1.596 107.123 108.800 -0.134 0.000 2.255 78 G HA2 0.053 4.013 3.960 -0.001 0.000 0.216 78 G HA3 0.053 4.013 3.960 -0.001 0.000 0.216 78 G C -1.614 173.166 174.900 -0.200 0.000 1.307 78 G CA -0.386 44.611 45.100 -0.172 0.000 1.162 78 G HN 0.792 nan 8.290 nan 0.000 0.494 79 L N 1.603 122.718 121.223 -0.181 0.000 2.361 79 L HA 0.700 5.039 4.340 -0.001 0.000 0.278 79 L C 0.779 177.564 176.870 -0.142 0.000 1.113 79 L CA 0.349 55.109 54.840 -0.134 0.000 0.849 79 L CB 0.229 42.228 42.059 -0.101 0.000 1.155 79 L HN 0.623 nan 8.230 nan 0.000 0.452 80 L N 3.721 124.913 121.223 -0.051 0.000 3.087 80 L HA 0.476 4.816 4.340 -0.001 0.000 0.169 80 L C 1.198 178.171 176.870 0.173 0.000 1.276 80 L CA 0.184 55.000 54.840 -0.041 0.000 0.865 80 L CB -0.892 41.175 42.059 0.014 0.000 1.368 80 L HN 0.732 nan 8.230 nan 0.000 0.548 81 G N 0.129 109.102 108.800 0.288 0.000 2.414 81 G HA2 0.223 4.182 3.960 -0.001 0.000 0.236 81 G HA3 0.223 4.182 3.960 -0.001 0.000 0.236 81 G C -1.319 173.817 174.900 0.393 0.000 1.293 81 G CA 0.325 45.648 45.100 0.372 0.000 0.869 81 G HN 0.110 nan 8.290 nan 0.000 0.556 82 F N 1.830 121.871 119.950 0.152 0.000 2.839 82 F HA 0.607 5.134 4.527 -0.001 0.000 0.344 82 F C -0.499 175.305 175.800 0.006 0.000 1.242 82 F CA -1.109 56.932 58.000 0.068 0.000 1.091 82 F CB 1.126 40.152 39.000 0.042 0.000 1.374 82 F HN 0.855 nan 8.300 nan 0.000 0.553 83 A N 5.208 127.865 122.820 -0.271 0.000 2.549 83 A HA 0.793 5.113 4.320 -0.001 0.000 0.297 83 A C -1.956 175.457 177.584 -0.284 0.000 1.061 83 A CA -0.522 51.316 52.037 -0.332 0.000 0.690 83 A CB 1.012 20.011 19.000 -0.001 0.000 1.287 83 A HN 0.536 nan 8.150 nan 0.000 0.402 84 F N 0.010 119.885 119.950 -0.125 0.000 2.408 84 F HA 0.450 4.976 4.527 -0.001 0.000 0.325 84 F C 0.816 176.793 175.800 0.295 0.000 1.082 84 F CA -0.053 57.969 58.000 0.037 0.000 1.032 84 F CB 1.152 39.980 39.000 -0.286 0.000 1.259 84 F HN 0.761 nan 8.300 nan 0.000 0.503 85 H N 2.718 122.184 119.070 0.660 0.000 2.646 85 H HA 0.179 4.735 4.556 -0.001 0.000 0.325 85 H C -1.803 173.711 175.328 0.311 0.000 1.075 85 H CA -1.466 54.879 56.048 0.496 0.000 1.421 85 H CB 1.194 31.268 29.762 0.520 0.000 1.461 85 H HN 0.191 nan 8.280 nan 0.000 0.525 86 P HA -0.240 nan 4.420 nan 0.000 0.219 86 P C 0.093 177.480 177.300 0.145 0.000 1.158 86 P CA 1.696 64.812 63.100 0.026 0.000 0.895 86 P CB 0.194 31.826 31.700 -0.113 0.000 0.792 87 D N -2.020 118.545 120.400 0.274 0.000 2.772 87 D HA 0.088 4.727 4.640 -0.001 0.000 0.273 87 D C 0.588 177.019 176.300 0.219 0.000 1.233 87 D CA -0.701 53.429 54.000 0.216 0.000 0.984 87 D CB -1.099 39.802 40.800 0.168 0.000 1.000 87 D HN -0.110 nan 8.370 nan 0.000 0.514 88 F N 1.494 121.476 119.950 0.053 0.000 2.307 88 F HA -0.167 4.360 4.527 -0.001 0.000 0.301 88 F C 1.581 177.334 175.800 -0.078 0.000 1.076 88 F CA 1.307 59.291 58.000 -0.026 0.000 1.383 88 F CB 0.358 39.273 39.000 -0.141 0.000 1.055 88 F HN 0.101 nan 8.300 nan 0.000 0.526 89 K N -0.206 120.221 120.400 0.045 0.000 2.116 89 K HA -0.042 4.277 4.320 -0.001 0.000 0.203 89 K C 1.615 178.155 176.600 -0.099 0.000 1.052 89 K CA 1.288 57.569 56.287 -0.011 0.000 0.952 89 K CB -0.332 32.190 32.500 0.036 0.000 0.729 89 K HN 0.117 nan 8.250 nan 0.000 0.446 90 N N 0.295 118.942 118.700 -0.089 0.000 2.368 90 N HA -0.002 4.737 4.740 -0.001 0.000 0.176 90 N C -0.307 175.074 175.510 -0.214 0.000 1.021 90 N CA 0.674 53.662 53.050 -0.104 0.000 0.888 90 N CB 0.198 38.663 38.487 -0.036 0.000 0.995 90 N HN 0.175 nan 8.380 nan 0.000 0.437 91 N N 0.930 119.452 118.700 -0.297 0.000 2.841 91 N HA 0.188 4.928 4.740 -0.001 0.000 0.257 91 N C -2.749 172.213 175.510 -0.914 0.000 1.396 91 N CA -1.013 51.688 53.050 -0.582 0.000 0.823 91 N CB 2.042 40.240 38.487 -0.482 0.000 1.162 91 N HN 0.030 nan 8.380 nan 0.000 0.503 92 P HA 0.026 nan 4.420 nan 0.000 0.241 92 P C -1.318 175.283 177.300 -1.165 0.000 1.760 92 P CA 0.359 62.592 63.100 -1.445 0.000 1.081 92 P CB -0.630 30.503 31.700 -0.945 0.000 1.975 93 Y N 1.074 121.188 120.300 -0.310 0.000 2.409 93 Y HA 0.518 5.068 4.550 -0.001 0.000 0.343 93 Y C 0.785 176.702 175.900 0.028 0.000 0.973 93 Y CA -1.364 56.638 58.100 -0.165 0.000 1.064 93 Y CB 2.086 40.358 38.460 -0.313 0.000 1.207 93 Y HN -0.010 nan 8.280 nan 0.000 0.452 94 I N 3.564 124.197 120.570 0.105 0.000 2.404 94 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 94 I C -1.260 174.810 176.117 -0.079 0.000 0.992 94 I CA -0.891 60.484 61.300 0.125 0.000 1.149 94 I CB 1.112 39.259 38.000 0.246 0.000 1.315 94 I HN 0.509 nan 8.210 nan 0.000 0.446 95 Y N 6.667 127.095 120.300 0.213 0.000 2.335 95 Y HA 0.613 5.162 4.550 -0.001 0.000 0.338 95 Y C 0.032 176.076 175.900 0.240 0.000 0.977 95 Y CA -0.967 57.253 58.100 0.199 0.000 1.114 95 Y CB 1.417 39.960 38.460 0.138 0.000 1.182 95 Y HN 0.412 nan 8.280 nan 0.000 0.463 96 I N -0.515 120.288 120.570 0.388 0.000 3.206 96 I HA 0.966 5.135 4.170 -0.001 0.000 0.313 96 I C -0.480 175.803 176.117 0.277 0.000 1.103 96 I CA -1.016 60.503 61.300 0.365 0.000 0.985 96 I CB 2.441 40.679 38.000 0.397 0.000 1.240 96 I HN 0.418 nan 8.210 nan 0.000 0.464 97 S N 0.633 116.487 115.700 0.256 0.000 2.546 97 S HA 0.988 5.458 4.470 -0.001 0.000 0.274 97 S C -0.637 174.070 174.600 0.177 0.000 1.121 97 S CA -0.045 58.265 58.200 0.183 0.000 0.887 97 S CB 1.332 64.594 63.200 0.104 0.000 1.094 97 S HN 1.705 nan 8.310 nan 0.000 0.474 98 G N 0.611 109.499 108.800 0.147 0.000 2.623 98 G HA2 0.562 4.522 3.960 -0.001 0.000 0.290 98 G HA3 0.562 4.522 3.960 -0.001 0.000 0.290 98 G C -1.245 173.460 174.900 -0.326 0.000 1.437 98 G CA -0.671 44.337 45.100 -0.155 0.000 0.798 98 G HN 0.787 nan 8.290 nan 0.000 0.488 99 T N 1.067 115.358 114.554 -0.438 0.000 2.761 99 T HA 0.562 4.912 4.350 -0.001 0.000 0.296 99 T C -0.968 173.408 174.700 -0.540 0.000 0.934 99 T CA 0.539 62.456 62.100 -0.305 0.000 1.091 99 T CB -0.039 68.724 68.868 -0.175 0.000 0.896 99 T HN 0.266 nan 8.240 nan 0.000 0.515 100 F N 1.394 121.363 119.950 0.032 0.000 2.578 100 F HA 0.433 4.960 4.527 -0.001 0.000 0.311 100 F C 0.371 176.186 175.800 0.025 0.000 1.094 100 F CA -1.520 56.498 58.000 0.030 0.000 0.923 100 F CB 1.695 40.716 39.000 0.034 0.000 1.230 100 F HN 0.345 nan 8.300 nan 0.000 0.450 101 K N 1.857 122.383 120.400 0.209 0.000 2.524 101 K HA -0.056 4.263 4.320 -0.001 0.000 0.279 101 K C -0.616 176.054 176.600 0.118 0.000 0.993 101 K CA 0.137 56.498 56.287 0.124 0.000 1.030 101 K CB 0.316 32.873 32.500 0.096 0.000 0.891 101 K HN 0.720 nan 8.250 nan 0.000 0.488 102 N N 5.196 123.946 118.700 0.082 0.000 2.609 102 N HA 0.253 4.993 4.740 -0.001 0.000 0.234 102 N C -2.196 173.338 175.510 0.041 0.000 1.001 102 N CA -2.212 50.875 53.050 0.063 0.000 0.926 102 N CB 1.494 40.016 38.487 0.058 0.000 1.130 102 N HN 0.380 nan 8.380 nan 0.000 0.510 103 P HA -0.106 nan 4.420 nan 0.000 0.222 103 P C -0.319 176.989 177.300 0.014 0.000 1.142 103 P CA 1.182 64.295 63.100 0.021 0.000 0.788 103 P CB 0.253 31.962 31.700 0.015 0.000 0.767 104 K N -0.853 119.555 120.400 0.012 0.000 2.965 104 K HA 0.259 4.579 4.320 -0.001 0.000 0.216 104 K C 0.284 176.887 176.600 0.005 0.000 1.164 104 K CA -0.130 56.159 56.287 0.004 0.000 1.153 104 K CB 0.056 32.553 32.500 -0.005 0.000 1.045 104 K HN -0.079 nan 8.250 nan 0.000 0.460 105 S N -0.039 115.669 115.700 0.012 0.000 2.722 105 S HA 0.474 4.944 4.470 -0.001 0.000 0.292 105 S C 0.157 174.762 174.600 0.009 0.000 1.135 105 S CA -0.539 57.669 58.200 0.013 0.000 1.003 105 S CB 0.775 63.989 63.200 0.023 0.000 1.067 105 S HN 0.371 nan 8.310 nan 0.000 0.546 106 T N -0.144 114.415 114.554 0.009 0.000 3.823 106 T HA 0.526 4.876 4.350 -0.001 0.000 0.261 106 T C -1.011 173.697 174.700 0.013 0.000 0.983 106 T CA -0.587 61.517 62.100 0.007 0.000 1.151 106 T CB -0.460 68.407 68.868 -0.001 0.000 1.062 106 T HN 0.508 nan 8.240 nan 0.000 0.542 107 D N 0.259 120.671 120.400 0.020 0.000 2.653 107 D HA 0.313 4.953 4.640 -0.001 0.000 0.258 107 D C -1.466 174.856 176.300 0.037 0.000 1.252 107 D CA -0.789 53.228 54.000 0.029 0.000 0.777 107 D CB 1.562 42.382 40.800 0.032 0.000 1.339 107 D HN 0.035 nan 8.370 nan 0.000 0.422 108 K N 2.559 122.986 120.400 0.045 0.000 2.248 108 K HA 0.387 4.706 4.320 -0.001 0.000 0.281 108 K C -0.406 176.242 176.600 0.080 0.000 1.054 108 K CA 0.030 56.348 56.287 0.053 0.000 0.903 108 K CB 0.955 33.483 32.500 0.047 0.000 1.077 108 K HN 0.556 nan 8.250 nan 0.000 0.474 109 E N 2.348 122.599 120.200 0.084 0.000 9.216 109 E HA -0.287 4.063 4.350 -0.001 0.000 0.459 109 E C 0.190 176.837 176.600 0.078 0.000 1.406 109 E CA 1.520 57.989 56.400 0.115 0.000 2.442 109 E CB -0.507 29.331 29.700 0.231 0.000 1.033 109 E HN 0.804 nan 8.360 nan 0.000 0.376 110 L N -2.738 118.519 121.223 0.057 0.000 4.179 110 L HA -0.236 4.104 4.340 -0.001 0.000 0.418 110 L C -1.263 175.630 176.870 0.038 0.000 1.168 110 L CA 0.851 55.711 54.840 0.034 0.000 0.972 110 L CB -1.534 40.541 42.059 0.028 0.000 2.005 110 L HN 0.423 nan 8.230 nan 0.000 0.935 111 P HA 0.043 nan 4.420 nan 0.000 0.239 111 P C 0.447 177.775 177.300 0.047 0.000 1.188 111 P CA 0.766 63.890 63.100 0.041 0.000 0.794 111 P CB 0.365 32.090 31.700 0.040 0.000 0.937 112 N N 0.488 119.217 118.700 0.049 0.000 2.483 112 N HA 0.270 5.010 4.740 -0.001 0.000 0.285 112 N C 0.106 175.659 175.510 0.072 0.000 1.210 112 N CA -0.365 52.723 53.050 0.063 0.000 0.931 112 N CB 1.090 39.606 38.487 0.049 0.000 1.220 112 N HN 0.155 nan 8.380 nan 0.000 0.542 113 Q N -1.310 118.553 119.800 0.105 0.000 2.451 113 Q HA 0.612 4.951 4.340 -0.001 0.000 0.281 113 Q C -1.238 174.854 176.000 0.153 0.000 1.099 113 Q CA -0.838 55.035 55.803 0.117 0.000 0.806 113 Q CB 1.310 30.118 28.738 0.117 0.000 1.419 113 Q HN 0.270 nan 8.270 nan 0.000 0.427 114 T N 1.981 116.620 114.554 0.141 0.000 2.795 114 T HA 0.587 4.937 4.350 -0.001 0.000 0.282 114 T C -0.410 174.383 174.700 0.155 0.000 0.980 114 T CA -0.450 61.740 62.100 0.150 0.000 1.012 114 T CB 0.351 69.296 68.868 0.129 0.000 0.936 114 T HN 0.428 nan 8.240 nan 0.000 0.457 115 I N 3.569 124.286 120.570 0.245 0.000 2.447 115 I HA 0.423 4.592 4.170 -0.001 0.000 0.287 115 I C -0.378 175.797 176.117 0.097 0.000 1.023 115 I CA -0.821 60.572 61.300 0.156 0.000 1.083 115 I CB 1.815 39.887 38.000 0.121 0.000 1.245 115 I HN 0.465 nan 8.210 nan 0.000 0.434 116 I N 6.519 127.052 120.570 -0.062 0.000 2.352 116 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 116 I C 0.201 176.314 176.117 -0.007 0.000 1.036 116 I CA -0.089 61.159 61.300 -0.086 0.000 1.336 116 I CB 0.731 38.588 38.000 -0.238 0.000 1.407 116 I HN 0.562 nan 8.210 nan 0.000 0.497 117 R N 6.507 127.046 120.500 0.064 0.000 2.744 117 R HA 0.544 4.883 4.340 -0.001 0.000 0.279 117 R C -1.072 175.224 176.300 -0.006 0.000 0.977 117 R CA -0.886 55.205 56.100 -0.015 0.000 0.906 117 R CB 2.113 32.373 30.300 -0.067 0.000 1.197 117 R HN 0.586 nan 8.270 nan 0.000 0.463 118 R N 2.867 123.269 120.500 -0.163 0.000 2.460 118 R HA 0.313 4.652 4.340 -0.001 0.000 0.303 118 R C -1.546 174.525 176.300 -0.381 0.000 0.968 118 R CA -0.330 55.615 56.100 -0.259 0.000 0.889 118 R CB 0.911 31.033 30.300 -0.296 0.000 1.123 118 R HN 0.562 nan 8.270 nan 0.000 0.455 119 Y N 0.675 120.893 120.300 -0.137 0.000 2.429 119 Y HA 0.286 4.835 4.550 -0.001 0.000 0.342 119 Y C 0.114 176.011 175.900 -0.005 0.000 1.004 119 Y CA -0.543 57.506 58.100 -0.084 0.000 1.075 119 Y CB 2.682 41.074 38.460 -0.113 0.000 1.214 119 Y HN 0.461 nan 8.280 nan 0.000 0.455 120 T N 2.978 117.641 114.554 0.181 0.000 2.767 120 T HA 0.135 4.485 4.350 -0.001 0.000 0.288 120 T C -1.277 173.501 174.700 0.130 0.000 0.963 120 T CA -0.386 61.820 62.100 0.176 0.000 1.019 120 T CB -0.009 68.943 68.868 0.139 0.000 0.923 120 T HN 0.400 nan 8.240 nan 0.000 0.468 121 Y N 4.607 124.895 120.300 -0.020 0.000 2.365 121 Y HA 0.366 4.916 4.550 -0.001 0.000 0.340 121 Y C 0.213 176.112 175.900 -0.001 0.000 1.016 121 Y CA -1.149 56.983 58.100 0.054 0.000 1.196 121 Y CB 0.440 39.041 38.460 0.236 0.000 1.167 121 Y HN 0.474 nan 8.280 nan 0.000 0.509 122 N N 6.243 124.590 118.700 -0.589 0.000 2.414 122 N HA 0.109 4.849 4.740 -0.001 0.000 0.256 122 N C 0.692 175.709 175.510 -0.821 0.000 1.029 122 N CA -0.072 52.668 53.050 -0.517 0.000 0.948 122 N CB 0.915 39.245 38.487 -0.262 0.000 1.102 122 N HN 0.718 nan 8.380 nan 0.000 0.496 123 K N 1.890 121.981 120.400 -0.515 0.000 1.977 123 K HA -0.093 4.227 4.320 -0.001 0.000 0.218 123 K C 1.428 177.943 176.600 -0.140 0.000 1.051 123 K CA 1.593 57.731 56.287 -0.248 0.000 0.953 123 K CB -0.493 31.980 32.500 -0.045 0.000 0.727 123 K HN 0.528 nan 8.250 nan 0.000 0.445 124 S N 0.350 115.989 115.700 -0.103 0.000 2.406 124 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 124 S C 1.946 176.515 174.600 -0.051 0.000 1.020 124 S CA 1.510 59.680 58.200 -0.051 0.000 0.965 124 S CB -0.196 62.981 63.200 -0.040 0.000 0.798 124 S HN 0.376 nan 8.310 nan 0.000 0.488 125 T N 0.610 115.111 114.554 -0.089 0.000 3.043 125 T HA 0.045 4.394 4.350 -0.001 0.000 0.263 125 T C 0.383 175.060 174.700 -0.039 0.000 1.094 125 T CA 0.612 62.678 62.100 -0.058 0.000 1.127 125 T CB -0.496 68.334 68.868 -0.064 0.000 0.905 125 T HN 0.491 nan 8.240 nan 0.000 0.490 126 D N 1.007 121.354 120.400 -0.088 0.000 2.812 126 D HA -0.138 4.501 4.640 -0.001 0.000 0.237 126 D C -0.326 176.050 176.300 0.128 0.000 1.162 126 D CA 0.985 55.009 54.000 0.041 0.000 0.740 126 D CB -0.866 40.000 40.800 0.111 0.000 1.000 126 D HN 0.377 nan 8.370 nan 0.000 0.416 127 T N -0.127 114.470 114.554 0.072 0.000 2.722 127 T HA 0.481 4.830 4.350 -0.001 0.000 0.314 127 T C -1.748 172.986 174.700 0.058 0.000 1.675 127 T CA -0.872 61.326 62.100 0.163 0.000 1.003 127 T CB 0.505 69.466 68.868 0.155 0.000 1.602 127 T HN 0.063 nan 8.240 nan 0.000 0.496 128 L N 3.578 124.716 121.223 -0.142 0.000 2.276 128 L HA 0.597 4.937 4.340 -0.001 0.000 0.286 128 L C 0.537 177.209 176.870 -0.330 0.000 1.061 128 L CA 0.071 54.688 54.840 -0.372 0.000 0.807 128 L CB 1.043 42.532 42.059 -0.950 0.000 1.177 128 L HN 0.750 nan 8.230 nan 0.000 0.429 129 E N 1.862 122.029 120.200 -0.056 0.000 2.404 129 E HA 0.528 4.878 4.350 -0.001 0.000 0.264 129 E C -1.094 175.547 176.600 0.067 0.000 0.946 129 E CA -1.155 55.260 56.400 0.024 0.000 0.806 129 E CB 0.934 30.636 29.700 0.004 0.000 1.334 129 E HN 0.284 nan 8.360 nan 0.000 0.429 130 K N 0.449 120.872 120.400 0.038 0.000 4.418 130 K HA -0.107 4.213 4.320 -0.001 0.000 0.285 130 K C -2.309 174.238 176.600 -0.088 0.000 0.874 130 K CA 0.358 56.639 56.287 -0.011 0.000 0.844 130 K CB -1.465 31.028 32.500 -0.011 0.000 1.691 130 K HN 0.478 nan 8.250 nan 0.000 0.433 131 P HA 0.109 nan 4.420 nan 0.000 0.276 131 P C -0.402 176.707 177.300 -0.318 0.000 1.230 131 P CA -0.182 62.654 63.100 -0.441 0.000 0.776 131 P CB 1.172 32.649 31.700 -0.371 0.000 0.888 132 V N 3.232 122.930 119.914 -0.360 0.000 2.482 132 V HA 0.167 4.286 4.120 -0.001 0.000 0.295 132 V C -0.144 175.825 176.094 -0.209 0.000 1.026 132 V CA -0.601 61.561 62.300 -0.231 0.000 0.856 132 V CB 1.522 33.233 31.823 -0.187 0.000 1.001 132 V HN 0.385 nan 8.190 nan 0.000 0.424 133 D N 3.761 124.060 120.400 -0.169 0.000 2.358 133 D HA 0.295 4.934 4.640 -0.001 0.000 0.258 133 D C 0.851 177.100 176.300 -0.085 0.000 1.223 133 D CA 0.275 54.195 54.000 -0.134 0.000 0.886 133 D CB 1.381 42.105 40.800 -0.127 0.000 1.120 133 D HN 0.408 nan 8.370 nan 0.000 0.482 134 L N 2.043 123.227 121.223 -0.065 0.000 2.269 134 L HA 0.210 4.549 4.340 -0.001 0.000 0.200 134 L C 0.382 177.227 176.870 -0.042 0.000 1.069 134 L CA 0.214 55.031 54.840 -0.038 0.000 0.804 134 L CB 0.047 42.099 42.059 -0.011 0.000 0.987 134 L HN 0.238 nan 8.230 nan 0.000 0.468 135 L N 0.388 121.566 121.223 -0.075 0.000 2.491 135 L HA 0.736 5.076 4.340 -0.001 0.000 0.267 135 L C -0.641 176.191 176.870 -0.063 0.000 0.971 135 L CA -0.244 54.532 54.840 -0.106 0.000 0.857 135 L CB 1.302 43.204 42.059 -0.262 0.000 1.226 135 L HN -0.005 nan 8.230 nan 0.000 0.408 136 A N 2.804 125.634 122.820 0.017 0.000 2.344 136 A HA 0.829 5.148 4.320 -0.001 0.000 0.307 136 A C 0.876 178.537 177.584 0.127 0.000 1.151 136 A CA -0.101 51.962 52.037 0.043 0.000 0.842 136 A CB 1.160 20.163 19.000 0.006 0.000 1.350 136 A HN 1.853 nan 8.150 nan 0.000 0.459 137 G N -1.118 107.746 108.800 0.106 0.000 2.147 137 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.244 137 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.244 137 G C -0.019 174.980 174.900 0.164 0.000 1.005 137 G CA 0.418 45.584 45.100 0.111 0.000 0.713 137 G HN 0.738 nan 8.290 nan 0.000 0.515 138 L N 0.565 121.880 121.223 0.153 0.000 2.395 138 L HA 0.380 4.720 4.340 -0.001 0.000 0.269 138 L C -1.473 175.478 176.870 0.136 0.000 1.133 138 L CA -2.165 52.769 54.840 0.156 0.000 0.812 138 L CB 0.594 42.722 42.059 0.115 0.000 1.125 138 L HN -0.105 nan 8.230 nan 0.000 0.452 139 P HA -0.016 nan 4.420 nan 0.000 0.267 139 P C -0.810 176.543 177.300 0.087 0.000 1.201 139 P CA 0.189 63.354 63.100 0.108 0.000 0.775 139 P CB 0.722 32.492 31.700 0.117 0.000 0.854 140 S N 0.508 116.236 115.700 0.048 0.000 2.537 140 S HA 0.748 5.217 4.470 -0.001 0.000 0.270 140 S C -1.044 173.546 174.600 -0.017 0.000 1.142 140 S CA -0.072 58.146 58.200 0.031 0.000 0.870 140 S CB 0.713 63.942 63.200 0.047 0.000 1.112 140 S HN 0.638 nan 8.310 nan 0.000 0.466 141 S N 3.094 118.779 115.700 -0.025 0.000 2.694 141 S HA 0.483 4.953 4.470 -0.001 0.000 0.273 141 S C -0.296 174.324 174.600 0.034 0.000 1.180 141 S CA -0.788 57.384 58.200 -0.046 0.000 0.864 141 S CB 0.568 63.590 63.200 -0.296 0.000 1.198 141 S HN 0.626 nan 8.310 nan 0.000 0.499 142 K N 0.117 120.606 120.400 0.149 0.000 2.314 142 K HA 0.286 4.605 4.320 -0.001 0.000 0.198 142 K C -0.602 176.056 176.600 0.097 0.000 1.045 142 K CA 0.617 56.984 56.287 0.133 0.000 0.988 142 K CB -0.084 32.512 32.500 0.161 0.000 0.783 142 K HN 0.468 nan 8.250 nan 0.000 0.484 143 D N -0.018 120.455 120.400 0.123 0.000 2.299 143 D HA 0.171 4.811 4.640 -0.001 0.000 0.243 143 D C -0.700 175.573 176.300 -0.044 0.000 0.982 143 D CA -0.593 53.386 54.000 -0.036 0.000 0.924 143 D CB 0.745 41.470 40.800 -0.125 0.000 1.238 143 D HN 0.098 nan 8.370 nan 0.000 0.484 144 H N 0.552 119.644 119.070 0.036 0.000 2.252 144 H HA -0.151 4.405 4.556 -0.001 0.000 0.314 144 H C 0.522 175.845 175.328 -0.009 0.000 0.918 144 H CA -0.073 55.973 56.048 -0.003 0.000 1.042 144 H CB -0.367 29.386 29.762 -0.014 0.000 1.604 144 H HN 0.198 nan 8.280 nan 0.000 0.331 145 Q N 0.579 120.438 119.800 0.099 0.000 2.392 145 Q HA 0.036 4.375 4.340 -0.001 0.000 0.219 145 Q C 1.649 177.658 176.000 0.016 0.000 0.895 145 Q CA 0.859 56.696 55.803 0.056 0.000 0.929 145 Q CB 0.806 29.567 28.738 0.039 0.000 1.077 145 Q HN 0.667 nan 8.270 nan 0.000 0.532 146 S N -0.158 115.546 115.700 0.007 0.000 4.158 146 S HA -0.309 4.161 4.470 -0.001 0.000 0.539 146 S C 1.257 175.817 174.600 -0.067 0.000 1.860 146 S CA 2.538 60.703 58.200 -0.058 0.000 4.243 146 S CB -1.579 61.529 63.200 -0.153 0.000 0.295 146 S HN 0.820 nan 8.310 nan 0.000 0.455 147 G N 1.010 109.657 108.800 -0.255 0.000 2.136 147 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.242 147 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.242 147 G C -0.194 174.581 174.900 -0.208 0.000 0.989 147 G CA 0.896 45.837 45.100 -0.264 0.000 0.682 147 G HN 0.740 nan 8.290 nan 0.000 0.522 148 R N -0.150 120.188 120.500 -0.270 0.000 2.491 148 R HA 0.669 5.009 4.340 -0.001 0.000 0.283 148 R C -0.021 176.232 176.300 -0.079 0.000 1.072 148 R CA -0.200 55.842 56.100 -0.097 0.000 1.048 148 R CB 0.398 30.639 30.300 -0.098 0.000 0.983 148 R HN 0.413 nan 8.270 nan 0.000 0.450 149 L N 5.808 127.103 121.223 0.119 0.000 2.406 149 L HA 0.533 4.873 4.340 -0.001 0.000 0.270 149 L C -1.244 175.710 176.870 0.141 0.000 0.982 149 L CA -0.836 54.143 54.840 0.232 0.000 0.843 149 L CB 1.535 43.818 42.059 0.374 0.000 1.225 149 L HN 0.576 nan 8.230 nan 0.000 0.412 150 V N 2.307 122.305 119.914 0.139 0.000 3.001 150 V HA 0.610 4.729 4.120 -0.001 0.000 0.314 150 V C -0.421 175.752 176.094 0.132 0.000 1.099 150 V CA -0.739 61.634 62.300 0.122 0.000 0.989 150 V CB 2.289 34.201 31.823 0.148 0.000 1.040 150 V HN 0.564 nan 8.190 nan 0.000 0.434 151 I N 3.127 123.713 120.570 0.027 0.000 2.328 151 I HA 0.491 4.660 4.170 -0.001 0.000 0.287 151 I C 1.166 177.191 176.117 -0.154 0.000 1.012 151 I CA -0.183 61.073 61.300 -0.073 0.000 1.195 151 I CB 1.116 38.966 38.000 -0.250 0.000 1.350 151 I HN 0.998 nan 8.210 nan 0.000 0.464 152 G N 6.974 115.717 108.800 -0.094 0.000 2.614 152 G HA2 0.126 4.085 3.960 -0.001 0.000 0.239 152 G HA3 0.126 4.085 3.960 -0.001 0.000 0.239 152 G C -1.781 172.790 174.900 -0.548 0.000 1.240 152 G CA -0.786 43.927 45.100 -0.646 0.000 0.842 152 G HN 0.445 nan 8.290 nan 0.000 0.584 153 P HA -0.028 nan 4.420 nan 0.000 0.228 153 P C 0.848 178.013 177.300 -0.226 0.000 1.151 153 P CA 1.149 63.998 63.100 -0.418 0.000 0.770 153 P CB 0.228 31.677 31.700 -0.418 0.000 0.786 154 D N -1.983 118.314 120.400 -0.172 0.000 2.342 154 D HA -0.021 4.618 4.640 -0.001 0.000 0.221 154 D C 0.482 176.748 176.300 -0.057 0.000 1.101 154 D CA -0.094 53.867 54.000 -0.066 0.000 0.837 154 D CB -0.467 40.336 40.800 0.004 0.000 0.938 154 D HN -0.089 nan 8.370 nan 0.000 0.508 155 Q N -1.430 118.313 119.800 -0.095 0.000 2.465 155 Q HA -0.181 4.158 4.340 -0.001 0.000 0.248 155 Q C -0.588 175.358 176.000 -0.091 0.000 0.819 155 Q CA 0.911 56.659 55.803 -0.093 0.000 1.219 155 Q CB -1.997 26.721 28.738 -0.033 0.000 1.472 155 Q HN 0.355 nan 8.270 nan 0.000 0.630 156 K N 0.245 120.599 120.400 -0.076 0.000 2.123 156 K HA 0.598 4.918 4.320 -0.001 0.000 0.259 156 K C 0.333 176.843 176.600 -0.150 0.000 0.960 156 K CA -0.494 55.701 56.287 -0.153 0.000 0.872 156 K CB 0.903 33.232 32.500 -0.286 0.000 1.079 156 K HN 0.073 nan 8.250 nan 0.000 0.440 157 I N 3.826 124.268 120.570 -0.213 0.000 2.396 157 I HA 0.115 4.284 4.170 -0.001 0.000 0.289 157 I C -0.591 175.421 176.117 -0.175 0.000 1.056 157 I CA -0.324 60.890 61.300 -0.143 0.000 1.365 157 I CB 0.215 38.125 38.000 -0.150 0.000 1.407 157 I HN 0.388 nan 8.210 nan 0.000 0.509 158 Y N 6.562 126.854 120.300 -0.014 0.000 2.328 158 Y HA 0.413 4.963 4.550 -0.001 0.000 0.337 158 Y C -0.478 175.459 175.900 0.062 0.000 1.008 158 Y CA -0.484 57.609 58.100 -0.013 0.000 1.129 158 Y CB 1.027 39.470 38.460 -0.028 0.000 1.185 158 Y HN 0.383 nan 8.280 nan 0.000 0.476 159 Y N 2.309 122.614 120.300 0.007 0.000 2.406 159 Y HA 0.476 5.026 4.550 -0.001 0.000 0.340 159 Y C -0.442 175.428 175.900 -0.050 0.000 0.975 159 Y CA -1.243 56.848 58.100 -0.015 0.000 1.056 159 Y CB 1.615 40.056 38.460 -0.031 0.000 1.210 159 Y HN 0.632 nan 8.280 nan 0.000 0.448 160 T N 4.840 118.966 114.554 -0.713 0.000 2.767 160 T HA 0.541 4.891 4.350 -0.001 0.000 0.288 160 T C -0.672 173.661 174.700 -0.612 0.000 0.963 160 T CA -0.529 61.247 62.100 -0.540 0.000 1.019 160 T CB 1.000 69.613 68.868 -0.426 0.000 0.923 160 T HN 0.666 nan 8.240 nan 0.000 0.468 161 I N 3.120 123.550 120.570 -0.233 0.000 2.448 161 I HA 0.572 4.741 4.170 -0.001 0.000 0.281 161 I C 0.694 176.806 176.117 -0.008 0.000 1.027 161 I CA -0.506 60.775 61.300 -0.032 0.000 1.111 161 I CB 0.574 38.682 38.000 0.181 0.000 1.236 161 I HN 0.923 nan 8.210 nan 0.000 0.452 162 G N 4.510 113.304 108.800 -0.010 0.000 2.750 162 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.250 162 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.250 162 G C 0.586 175.535 174.900 0.083 0.000 1.230 162 G CA 0.243 45.354 45.100 0.019 0.000 0.883 162 G HN 0.819 nan 8.290 nan 0.000 0.573 163 D N -1.027 119.444 120.400 0.118 0.000 2.338 163 D HA -0.055 4.584 4.640 -0.001 0.000 0.239 163 D C 0.902 177.297 176.300 0.159 0.000 1.095 163 D CA 0.097 54.206 54.000 0.181 0.000 0.888 163 D CB 0.092 41.078 40.800 0.310 0.000 0.899 163 D HN 0.314 nan 8.370 nan 0.000 0.525 164 Q N -1.393 118.477 119.800 0.117 0.000 2.416 164 Q HA -0.198 4.141 4.340 -0.001 0.000 0.235 164 Q C 1.293 177.226 176.000 -0.113 0.000 0.773 164 Q CA 1.123 56.907 55.803 -0.031 0.000 1.286 164 Q CB -2.538 26.131 28.738 -0.114 0.000 1.556 164 Q HN 0.759 nan 8.270 nan 0.000 0.650 165 G N 0.118 108.978 108.800 0.100 0.000 2.162 165 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 165 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 165 G C 0.201 175.247 174.900 0.243 0.000 0.976 165 G CA 0.506 45.626 45.100 0.032 0.000 0.655 165 G HN 0.366 nan 8.290 nan 0.000 0.533 166 R N -0.210 120.410 120.500 0.200 0.000 2.623 166 R HA 0.310 4.649 4.340 -0.001 0.000 0.271 166 R C 1.102 177.560 176.300 0.264 0.000 1.043 166 R CA 0.506 56.732 56.100 0.209 0.000 1.083 166 R CB 0.109 30.489 30.300 0.133 0.000 0.974 166 R HN 0.344 nan 8.270 nan 0.000 0.436 167 N N 0.521 119.348 118.700 0.212 0.000 2.882 167 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 167 N C -1.734 173.876 175.510 0.166 0.000 1.079 167 N CA 1.550 54.724 53.050 0.206 0.000 0.800 167 N CB -0.670 37.983 38.487 0.277 0.000 1.124 167 N HN 0.739 nan 8.380 nan 0.000 0.557 168 Q N -1.167 118.692 119.800 0.099 0.000 2.479 168 Q HA 0.699 5.038 4.340 -0.001 0.000 0.276 168 Q C 0.621 176.593 176.000 -0.047 0.000 0.989 168 Q CA -0.332 55.491 55.803 0.033 0.000 0.864 168 Q CB 0.887 29.721 28.738 0.160 0.000 1.444 168 Q HN 0.002 nan 8.270 nan 0.000 0.388 169 L N -0.240 120.914 121.223 -0.115 0.000 5.704 169 L HA -0.444 3.895 4.340 -0.001 0.000 0.053 169 L C 1.548 178.286 176.870 -0.220 0.000 2.571 169 L CA 1.587 56.334 54.840 -0.154 0.000 1.641 169 L CB -1.686 40.291 42.059 -0.136 0.000 2.792 169 L HN 1.019 nan 8.230 nan 0.000 0.961 170 A N -1.282 121.339 122.820 -0.332 0.000 2.248 170 A HA -0.003 4.317 4.320 -0.001 0.000 0.210 170 A C 1.081 178.290 177.584 -0.626 0.000 1.174 170 A CA 1.722 53.458 52.037 -0.503 0.000 0.750 170 A CB -0.665 17.930 19.000 -0.674 0.000 0.780 170 A HN 0.559 nan 8.150 nan 0.000 0.478 171 Y N -2.223 118.051 120.300 -0.044 0.000 2.719 171 Y HA 0.237 4.786 4.550 -0.001 0.000 0.251 171 Y C 1.303 177.183 175.900 -0.034 0.000 1.159 171 Y CA -0.715 57.381 58.100 -0.006 0.000 1.166 171 Y CB 0.149 38.614 38.460 0.009 0.000 1.219 171 Y HN 0.189 nan 8.280 nan 0.000 0.551 172 L N 0.159 121.331 121.223 -0.084 0.000 2.034 172 L HA -0.260 4.080 4.340 -0.001 0.000 0.217 172 L C 1.151 177.832 176.870 -0.316 0.000 1.077 172 L CA 2.267 56.909 54.840 -0.329 0.000 0.769 172 L CB -0.538 41.078 42.059 -0.740 0.000 0.890 172 L HN 0.300 nan 8.230 nan 0.000 0.435 173 F N -1.113 118.903 119.950 0.109 0.000 2.692 173 F HA 0.222 4.749 4.527 -0.001 0.000 0.303 173 F C 0.609 176.482 175.800 0.122 0.000 1.114 173 F CA -0.541 57.533 58.000 0.123 0.000 1.361 173 F CB -0.116 38.936 39.000 0.087 0.000 1.063 173 F HN -0.117 nan 8.300 nan 0.000 0.550 174 L N 3.596 124.965 121.223 0.243 0.000 2.305 174 L HA 0.292 4.632 4.340 -0.001 0.000 0.281 174 L C -2.090 174.871 176.870 0.151 0.000 1.085 174 L CA -2.139 52.813 54.840 0.187 0.000 0.813 174 L CB 0.667 42.828 42.059 0.171 0.000 1.157 174 L HN -0.220 nan 8.230 nan 0.000 0.436 175 P HA -0.034 nan 4.420 nan 0.000 0.270 175 P C -0.580 176.741 177.300 0.034 0.000 1.242 175 P CA -0.123 63.033 63.100 0.094 0.000 0.768 175 P CB 0.405 32.154 31.700 0.082 0.000 0.820 176 N N 3.649 122.389 118.700 0.066 0.000 2.412 176 N HA -0.062 4.678 4.740 -0.001 0.000 0.254 176 N C 0.710 176.145 175.510 -0.124 0.000 1.232 176 N CA 0.403 53.468 53.050 0.025 0.000 0.880 176 N CB 0.585 39.089 38.487 0.028 0.000 1.076 176 N HN 0.354 nan 8.380 nan 0.000 0.458 177 Q N 1.995 121.718 119.800 -0.129 0.000 2.159 177 Q HA 0.157 4.496 4.340 -0.001 0.000 0.217 177 Q C 1.226 177.237 176.000 0.018 0.000 0.818 177 Q CA -0.153 55.480 55.803 -0.282 0.000 1.008 177 Q CB 0.391 29.005 28.738 -0.206 0.000 1.148 177 Q HN 0.681 nan 8.270 nan 0.000 0.491 178 A N 1.007 123.872 122.820 0.075 0.000 1.948 178 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 178 A C 1.906 179.554 177.584 0.106 0.000 1.177 178 A CA 1.349 53.465 52.037 0.131 0.000 0.636 178 A CB -0.024 19.106 19.000 0.217 0.000 0.815 178 A HN 0.175 nan 8.150 nan 0.000 0.449 179 Q N -0.306 119.576 119.800 0.138 0.000 2.360 179 Q HA 0.075 4.415 4.340 -0.001 0.000 0.202 179 Q C -0.203 175.894 176.000 0.162 0.000 0.915 179 Q CA 0.106 55.991 55.803 0.135 0.000 0.943 179 Q CB 0.001 28.816 28.738 0.127 0.000 1.064 179 Q HN 0.791 nan 8.270 nan 0.000 0.511 180 H N -0.031 119.051 119.070 0.020 0.000 2.615 180 H HA 0.232 4.787 4.556 -0.001 0.000 0.363 180 H C -0.224 175.107 175.328 0.006 0.000 1.148 180 H CA 0.391 56.457 56.048 0.031 0.000 1.401 180 H CB 1.331 31.121 29.762 0.046 0.000 1.461 180 H HN -0.141 nan 8.280 nan 0.000 0.588 181 T N 3.154 117.768 114.554 0.100 0.000 2.900 181 T HA 0.266 4.615 4.350 -0.001 0.000 0.295 181 T C -2.605 172.167 174.700 0.121 0.000 1.044 181 T CA -1.813 60.344 62.100 0.096 0.000 0.995 181 T CB 1.485 70.410 68.868 0.095 0.000 1.072 181 T HN 0.434 nan 8.240 nan 0.000 0.473 182 P HA 0.266 nan 4.420 nan 0.000 0.279 182 P C -0.094 177.295 177.300 0.150 0.000 1.239 182 P CA -0.245 62.948 63.100 0.155 0.000 0.789 182 P CB 0.538 32.386 31.700 0.247 0.000 0.933 183 T N -0.850 113.780 114.554 0.127 0.000 2.816 183 T HA 0.083 4.432 4.350 -0.001 0.000 0.282 183 T C 1.284 176.045 174.700 0.102 0.000 0.993 183 T CA -0.183 61.981 62.100 0.107 0.000 0.994 183 T CB 0.848 69.772 68.868 0.093 0.000 1.025 183 T HN 0.258 nan 8.240 nan 0.000 0.529 184 Q N 0.364 120.214 119.800 0.084 0.000 2.084 184 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 184 Q C 2.301 178.337 176.000 0.060 0.000 0.978 184 Q CA 1.800 57.648 55.803 0.075 0.000 0.844 184 Q CB -0.686 28.087 28.738 0.058 0.000 0.898 184 Q HN 0.795 nan 8.270 nan 0.000 0.426 185 Q N 0.294 120.125 119.800 0.051 0.000 2.152 185 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 185 Q C 1.855 177.871 176.000 0.026 0.000 0.985 185 Q CA 1.920 57.744 55.803 0.035 0.000 0.863 185 Q CB -0.067 28.691 28.738 0.034 0.000 0.904 185 Q HN 0.549 nan 8.270 nan 0.000 0.422 186 E N -0.626 119.600 120.200 0.044 0.000 2.107 186 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 186 E C 1.563 178.146 176.600 -0.028 0.000 0.982 186 E CA 0.440 56.853 56.400 0.021 0.000 0.809 186 E CB 0.006 29.752 29.700 0.077 0.000 0.756 186 E HN 0.153 nan 8.360 nan 0.000 0.459 187 L N 1.370 122.620 121.223 0.046 0.000 2.141 187 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 187 L C 1.597 178.498 176.870 0.052 0.000 1.094 187 L CA 1.375 56.276 54.840 0.101 0.000 0.763 187 L CB -0.271 41.885 42.059 0.163 0.000 0.908 187 L HN 0.057 nan 8.230 nan 0.000 0.437 188 N N -0.650 118.065 118.700 0.026 0.000 2.270 188 N HA -0.044 4.696 4.740 -0.001 0.000 0.181 188 N C 1.602 177.099 175.510 -0.022 0.000 1.016 188 N CA 1.244 54.303 53.050 0.014 0.000 0.870 188 N CB -0.349 38.148 38.487 0.016 0.000 0.979 188 N HN 0.342 nan 8.380 nan 0.000 0.431 189 G N -0.057 108.708 108.800 -0.058 0.000 3.284 189 G HA2 0.026 3.985 3.960 -0.001 0.000 0.236 189 G HA3 0.026 3.985 3.960 -0.001 0.000 0.236 189 G C -0.014 174.776 174.900 -0.184 0.000 1.158 189 G CA -0.311 44.735 45.100 -0.089 0.000 0.774 189 G HN 0.134 nan 8.290 nan 0.000 0.545 190 K N 0.255 120.492 120.400 -0.272 0.000 3.035 190 K HA -0.198 4.121 4.320 -0.001 0.000 0.262 190 K C -0.541 175.483 176.600 -0.959 0.000 1.024 190 K CA 0.804 56.710 56.287 -0.634 0.000 0.748 190 K CB -0.847 31.467 32.500 -0.310 0.000 1.247 190 K HN 0.418 nan 8.250 nan 0.000 0.482 191 D N 0.696 120.708 120.400 -0.645 0.000 2.441 191 D HA 0.108 4.748 4.640 -0.001 0.000 0.221 191 D C -0.316 175.725 176.300 -0.431 0.000 1.156 191 D CA -0.228 53.528 54.000 -0.407 0.000 0.896 191 D CB 0.087 40.813 40.800 -0.123 0.000 1.028 191 D HN 0.231 nan 8.370 nan 0.000 0.509 192 Y N 3.121 123.286 120.300 -0.225 0.000 2.801 192 Y HA 0.081 4.631 4.550 -0.001 0.000 0.318 192 Y C 2.018 177.744 175.900 -0.291 0.000 1.073 192 Y CA -0.657 57.096 58.100 -0.578 0.000 1.360 192 Y CB 0.006 37.971 38.460 -0.826 0.000 1.220 192 Y HN 0.553 nan 8.280 nan 0.000 0.536 193 H N -1.177 117.870 119.070 -0.038 0.000 2.456 193 H HA -0.113 4.443 4.556 -0.001 0.000 0.296 193 H C 1.536 176.922 175.328 0.096 0.000 1.079 193 H CA 1.699 57.765 56.048 0.030 0.000 1.322 193 H CB -0.425 29.345 29.762 0.013 0.000 1.388 193 H HN 0.411 nan 8.280 nan 0.000 0.538 194 T N -2.305 111.939 114.554 -0.516 0.000 3.148 194 T HA -0.019 4.330 4.350 -0.001 0.000 0.253 194 T C 0.947 175.763 174.700 0.194 0.000 1.134 194 T CA -0.208 61.766 62.100 -0.210 0.000 1.051 194 T CB -1.030 67.736 68.868 -0.170 0.000 0.959 194 T HN 0.454 nan 8.240 nan 0.000 0.525 195 Y N 2.103 122.410 120.300 0.011 0.000 2.889 195 Y HA 0.393 4.942 4.550 -0.001 0.000 0.367 195 Y C 0.464 176.400 175.900 0.059 0.000 1.197 195 Y CA -0.899 57.231 58.100 0.051 0.000 1.993 195 Y CB -0.674 37.825 38.460 0.065 0.000 2.112 195 Y HN 0.177 nan 8.280 nan 0.000 0.413 196 M N 0.066 119.774 119.600 0.181 0.000 2.395 196 M HA 0.428 4.907 4.480 -0.001 0.000 0.307 196 M C 0.518 176.894 176.300 0.126 0.000 1.091 196 M CA -0.631 54.748 55.300 0.132 0.000 0.919 196 M CB 2.235 34.897 32.600 0.103 0.000 1.662 196 M HN 0.499 nan 8.290 nan 0.000 0.440 197 G N 2.193 111.066 108.800 0.122 0.000 2.314 197 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.292 197 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.292 197 G C -0.522 174.502 174.900 0.207 0.000 1.059 197 G CA 0.057 45.252 45.100 0.158 0.000 0.982 197 G HN 0.530 nan 8.290 nan 0.000 0.505 198 K N -1.066 119.398 120.400 0.107 0.000 2.482 198 K HA 0.680 4.999 4.320 -0.001 0.000 0.257 198 K C -0.518 176.020 176.600 -0.104 0.000 0.969 198 K CA -0.960 55.381 56.287 0.090 0.000 0.842 198 K CB 2.625 35.119 32.500 -0.011 0.000 1.359 198 K HN 0.141 nan 8.250 nan 0.000 0.441 199 V N 2.994 122.845 119.914 -0.104 0.000 2.328 199 V HA 0.336 4.456 4.120 -0.001 0.000 0.278 199 V C 0.016 176.132 176.094 0.036 0.000 1.021 199 V CA -0.797 61.437 62.300 -0.110 0.000 0.838 199 V CB 0.804 32.553 31.823 -0.123 0.000 0.999 199 V HN 0.483 nan 8.190 nan 0.000 0.447 200 L N 5.099 126.326 121.223 0.007 0.000 2.357 200 L HA 0.648 4.987 4.340 -0.001 0.000 0.273 200 L C 0.307 177.123 176.870 -0.088 0.000 1.080 200 L CA -0.428 54.396 54.840 -0.027 0.000 0.803 200 L CB 1.058 43.087 42.059 -0.049 0.000 1.174 200 L HN 0.573 nan 8.230 nan 0.000 0.443 201 R N 3.969 124.381 120.500 -0.146 0.000 2.451 201 R HA 0.687 5.026 4.340 -0.001 0.000 0.307 201 R C -1.585 174.591 176.300 -0.206 0.000 0.965 201 R CA -0.508 55.331 56.100 -0.435 0.000 0.865 201 R CB 0.996 30.932 30.300 -0.606 0.000 1.174 201 R HN 0.655 nan 8.270 nan 0.000 0.455 202 L N 0.681 121.784 121.223 -0.201 0.000 2.350 202 L HA 0.661 5.000 4.340 -0.001 0.000 0.260 202 L C -0.593 176.225 176.870 -0.087 0.000 1.015 202 L CA -1.469 53.353 54.840 -0.030 0.000 0.821 202 L CB 1.714 43.840 42.059 0.111 0.000 1.370 202 L HN 0.375 nan 8.230 nan 0.000 0.416 203 N N 0.526 119.207 118.700 -0.031 0.000 2.326 203 N HA 0.247 4.987 4.740 -0.001 0.000 0.239 203 N C 0.971 176.462 175.510 -0.031 0.000 1.301 203 N CA -0.268 52.759 53.050 -0.037 0.000 0.909 203 N CB 1.161 39.640 38.487 -0.013 0.000 1.156 203 N HN 0.728 nan 8.380 nan 0.000 0.462 204 L N 0.160 121.369 121.223 -0.023 0.000 2.201 204 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 204 L C 1.422 178.305 176.870 0.021 0.000 1.105 204 L CA 1.034 55.875 54.840 0.001 0.000 0.775 204 L CB -0.373 41.711 42.059 0.042 0.000 0.913 204 L HN 0.580 nan 8.230 nan 0.000 0.440 205 D N -0.624 119.780 120.400 0.007 0.000 2.340 205 D HA 0.009 4.649 4.640 -0.001 0.000 0.220 205 D C 1.426 177.735 176.300 0.015 0.000 1.039 205 D CA 0.799 54.800 54.000 0.002 0.000 0.866 205 D CB 0.222 41.020 40.800 -0.003 0.000 0.913 205 D HN 0.246 nan 8.370 nan 0.000 0.523 206 G N 0.028 108.843 108.800 0.025 0.000 2.175 206 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 206 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 206 G C 0.360 175.353 174.900 0.155 0.000 0.982 206 G CA 0.381 45.506 45.100 0.042 0.000 0.641 206 G HN 0.782 nan 8.290 nan 0.000 0.527 207 S N -0.425 115.352 115.700 0.128 0.000 2.693 207 S HA 0.750 5.219 4.470 -0.001 0.000 0.276 207 S C 0.474 175.088 174.600 0.022 0.000 1.192 207 S CA -0.874 57.409 58.200 0.137 0.000 0.994 207 S CB 1.635 64.868 63.200 0.055 0.000 1.012 207 S HN 0.570 nan 8.310 nan 0.000 0.550 208 I N 2.417 122.864 120.570 -0.204 0.000 2.505 208 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 208 I C -2.189 173.846 176.117 -0.136 0.000 1.104 208 I CA -1.793 59.291 61.300 -0.361 0.000 1.387 208 I CB -0.026 37.753 38.000 -0.368 0.000 1.404 208 I HN 0.423 nan 8.210 nan 0.000 0.528 209 P HA 0.005 nan 4.420 nan 0.000 0.265 209 P C 0.267 177.548 177.300 -0.033 0.000 1.193 209 P CA -0.286 62.783 63.100 -0.052 0.000 0.765 209 P CB 0.468 32.138 31.700 -0.051 0.000 0.823 210 K N 2.246 122.635 120.400 -0.019 0.000 2.283 210 K HA -0.125 4.195 4.320 -0.001 0.000 0.202 210 K C 0.385 176.985 176.600 0.000 0.000 1.048 210 K CA 1.361 57.642 56.287 -0.009 0.000 0.948 210 K CB -0.310 32.187 32.500 -0.005 0.000 0.742 210 K HN 0.390 nan 8.250 nan 0.000 0.458 211 D N 0.242 120.648 120.400 0.010 0.000 2.615 211 D HA 0.080 4.720 4.640 -0.001 0.000 0.236 211 D C -0.626 175.704 176.300 0.050 0.000 1.233 211 D CA -0.515 53.500 54.000 0.025 0.000 0.829 211 D CB -0.316 40.503 40.800 0.033 0.000 1.024 211 D HN -0.052 nan 8.370 nan 0.000 0.490 212 N N 2.514 121.241 118.700 0.044 0.000 2.530 212 N HA 0.255 4.994 4.740 -0.001 0.000 0.277 212 N C -2.294 173.233 175.510 0.028 0.000 1.168 212 N CA -1.511 51.591 53.050 0.087 0.000 0.979 212 N CB 0.830 39.366 38.487 0.081 0.000 1.141 212 N HN 0.060 nan 8.380 nan 0.000 0.459 213 P HA -0.023 nan 4.420 nan 0.000 0.268 213 P C -0.488 176.661 177.300 -0.252 0.000 1.208 213 P CA -0.046 62.939 63.100 -0.192 0.000 0.777 213 P CB 0.538 32.051 31.700 -0.312 0.000 0.875 214 S N 0.958 116.431 115.700 -0.378 0.000 2.525 214 S HA 0.638 5.108 4.470 -0.001 0.000 0.290 214 S C -1.306 172.975 174.600 -0.531 0.000 1.152 214 S CA -0.585 57.450 58.200 -0.274 0.000 1.072 214 S CB -0.298 62.815 63.200 -0.145 0.000 1.027 214 S HN 0.227 nan 8.310 nan 0.000 0.500 215 F N 3.750 123.719 119.950 0.031 0.000 2.577 215 F HA 0.478 5.005 4.527 -0.001 0.000 0.344 215 F C 0.710 176.532 175.800 0.037 0.000 1.145 215 F CA -0.823 57.199 58.000 0.037 0.000 0.996 215 F CB 1.180 40.214 39.000 0.055 0.000 1.248 215 F HN 0.680 nan 8.300 nan 0.000 0.447 216 N N 2.503 121.296 118.700 0.156 0.000 2.735 216 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 216 N C 1.034 176.589 175.510 0.075 0.000 1.083 216 N CA 1.141 54.251 53.050 0.100 0.000 0.703 216 N CB -0.971 37.583 38.487 0.111 0.000 1.005 216 N HN 1.165 nan 8.380 nan 0.000 0.550 217 G N -2.462 106.368 108.800 0.051 0.000 2.195 217 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.246 217 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.246 217 G C -0.072 174.858 174.900 0.050 0.000 0.984 217 G CA 0.301 45.423 45.100 0.036 0.000 0.633 217 G HN 0.504 nan 8.290 nan 0.000 0.525 218 V N 1.008 120.974 119.914 0.086 0.000 2.495 218 V HA 0.648 4.768 4.120 -0.001 0.000 0.298 218 V C 0.439 176.604 176.094 0.118 0.000 1.031 218 V CA -0.977 61.383 62.300 0.100 0.000 0.871 218 V CB 2.026 33.926 31.823 0.128 0.000 0.988 218 V HN 0.258 nan 8.190 nan 0.000 0.432 219 V N 4.862 124.823 119.914 0.080 0.000 2.368 219 V HA 0.468 4.588 4.120 -0.001 0.000 0.266 219 V C 0.658 176.804 176.094 0.086 0.000 1.045 219 V CA 0.279 62.622 62.300 0.072 0.000 0.899 219 V CB 0.831 32.668 31.823 0.024 0.000 1.006 219 V HN 1.118 nan 8.190 nan 0.000 0.470 220 S N 2.695 118.478 115.700 0.137 0.000 2.837 220 S HA 0.416 4.886 4.470 -0.001 0.000 0.314 220 S C 0.793 175.404 174.600 0.018 0.000 1.098 220 S CA -0.578 57.700 58.200 0.130 0.000 0.903 220 S CB 0.820 64.215 63.200 0.325 0.000 1.310 220 S HN 0.633 nan 8.310 nan 0.000 0.581 221 H N -0.249 118.848 119.070 0.044 0.000 2.561 221 H HA 0.337 4.892 4.556 -0.001 0.000 0.278 221 H C -0.033 175.178 175.328 -0.195 0.000 1.014 221 H CA 0.591 56.562 56.048 -0.128 0.000 1.211 221 H CB -0.510 29.119 29.762 -0.221 0.000 1.365 221 H HN 0.327 nan 8.280 nan 0.000 0.594 222 I N 0.673 121.193 120.570 -0.084 0.000 2.618 222 I HA -0.174 3.995 4.170 -0.001 0.000 0.284 222 I C 0.781 177.059 176.117 0.268 0.000 1.146 222 I CA 0.375 61.663 61.300 -0.020 0.000 1.425 222 I CB 0.541 38.480 38.000 -0.101 0.000 1.383 222 I HN 0.222 nan 8.210 nan 0.000 0.562 223 Y N 5.224 125.595 120.300 0.118 0.000 2.506 223 Y HA 0.087 4.637 4.550 -0.001 0.000 0.287 223 Y C 1.043 177.147 175.900 0.339 0.000 1.147 223 Y CA 0.437 58.664 58.100 0.211 0.000 1.241 223 Y CB 0.680 39.222 38.460 0.138 0.000 1.279 223 Y HN 0.637 nan 8.280 nan 0.000 0.527 224 T N -0.079 114.670 114.554 0.325 0.000 2.916 224 T HA 0.586 4.936 4.350 -0.001 0.000 0.305 224 T C -1.020 173.847 174.700 0.278 0.000 1.119 224 T CA -0.666 61.650 62.100 0.360 0.000 1.008 224 T CB 1.892 71.042 68.868 0.470 0.000 1.129 224 T HN 0.268 nan 8.240 nan 0.000 0.480 225 L N -0.675 120.630 121.223 0.137 0.000 2.235 225 L HA 1.019 5.358 4.340 -0.001 0.000 0.260 225 L C 0.760 177.571 176.870 -0.098 0.000 1.025 225 L CA -0.208 54.637 54.840 0.009 0.000 0.836 225 L CB 0.410 42.324 42.059 -0.241 0.000 1.395 225 L HN 1.334 nan 8.230 nan 0.000 0.443 226 G N -0.385 108.383 108.800 -0.053 0.000 2.291 226 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.271 226 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.271 226 G C -0.278 174.532 174.900 -0.149 0.000 1.099 226 G CA 0.182 45.249 45.100 -0.055 0.000 0.919 226 G HN 0.943 nan 8.290 nan 0.000 0.496 227 H N -1.389 117.764 119.070 0.139 0.000 2.621 227 H HA 0.525 5.081 4.556 -0.001 0.000 0.360 227 H C 1.006 176.263 175.328 -0.119 0.000 1.163 227 H CA -0.323 55.721 56.048 -0.006 0.000 1.194 227 H CB 2.043 31.744 29.762 -0.102 0.000 1.649 227 H HN 0.280 nan 8.280 nan 0.000 0.532 228 R N 0.832 121.089 120.500 -0.405 0.000 1.986 228 R HA 0.022 4.362 4.340 -0.001 0.000 0.208 228 R C -0.130 175.857 176.300 -0.523 0.000 1.376 228 R CA 0.430 55.999 56.100 -0.886 0.000 1.075 228 R CB 0.300 29.595 30.300 -1.675 0.000 0.925 228 R HN 0.430 nan 8.270 nan 0.000 0.475 229 N N 0.847 119.235 118.700 -0.520 0.000 2.750 229 N HA 0.267 5.007 4.740 -0.001 0.000 0.253 229 N C -2.814 172.546 175.510 -0.249 0.000 1.408 229 N CA -2.084 50.762 53.050 -0.340 0.000 0.780 229 N CB 1.778 40.025 38.487 -0.401 0.000 1.191 229 N HN 0.047 nan 8.380 nan 0.000 0.511 230 P HA 0.216 nan 4.420 nan 0.000 0.260 230 P C 0.100 177.283 177.300 -0.195 0.000 1.651 230 P CA 0.144 63.104 63.100 -0.234 0.000 1.139 230 P CB 0.497 32.000 31.700 -0.329 0.000 1.756 231 Q N 1.192 120.908 119.800 -0.140 0.000 2.398 231 Q HA 0.111 4.451 4.340 -0.001 0.000 0.204 231 Q C 1.145 177.093 176.000 -0.086 0.000 0.932 231 Q CA 0.239 55.990 55.803 -0.087 0.000 0.916 231 Q CB 0.293 29.006 28.738 -0.042 0.000 1.024 231 Q HN 0.414 nan 8.270 nan 0.000 0.504 232 G N 0.885 109.618 108.800 -0.111 0.000 2.343 232 G HA2 0.543 4.503 3.960 -0.001 0.000 0.319 232 G HA3 0.543 4.503 3.960 -0.001 0.000 0.319 232 G C -1.498 173.313 174.900 -0.149 0.000 1.126 232 G CA -0.240 44.801 45.100 -0.097 0.000 0.889 232 G HN 0.036 nan 8.290 nan 0.000 0.457 233 L N 1.735 122.875 121.223 -0.137 0.000 2.710 233 L HA 0.722 5.062 4.340 -0.001 0.000 0.262 233 L C -0.590 176.164 176.870 -0.192 0.000 0.940 233 L CA -0.110 54.605 54.840 -0.209 0.000 0.944 233 L CB 1.702 43.630 42.059 -0.218 0.000 1.348 233 L HN 1.003 nan 8.230 nan 0.000 0.425 234 A N 3.805 126.455 122.820 -0.283 0.000 2.540 234 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 234 A C -1.673 175.688 177.584 -0.371 0.000 1.056 234 A CA -0.411 51.484 52.037 -0.235 0.000 0.700 234 A CB 0.794 19.711 19.000 -0.138 0.000 1.280 234 A HN 0.399 nan 8.150 nan 0.000 0.398 235 F N 1.839 121.642 119.950 -0.244 0.000 2.396 235 F HA 0.469 4.995 4.527 -0.001 0.000 0.343 235 F C 1.628 177.229 175.800 -0.331 0.000 1.104 235 F CA 0.628 58.458 58.000 -0.284 0.000 1.161 235 F CB 1.810 40.648 39.000 -0.271 0.000 1.146 235 F HN 0.656 nan 8.300 nan 0.000 0.522 236 T N 0.565 114.971 114.554 -0.247 0.000 2.849 236 T HA 0.251 4.600 4.350 -0.001 0.000 0.284 236 T C -1.926 172.591 174.700 -0.307 0.000 1.004 236 T CA -1.837 59.933 62.100 -0.549 0.000 1.021 236 T CB 1.381 69.556 68.868 -1.154 0.000 1.013 236 T HN 0.287 nan 8.240 nan 0.000 0.527 237 P HA -0.077 nan 4.420 nan 0.000 0.218 237 P C 0.800 178.065 177.300 -0.060 0.000 1.146 237 P CA 1.145 64.184 63.100 -0.102 0.000 0.813 237 P CB -0.339 31.351 31.700 -0.017 0.000 0.778 238 N N -2.064 116.605 118.700 -0.052 0.000 2.295 238 N HA 0.182 4.922 4.740 -0.001 0.000 0.221 238 N C 0.973 176.476 175.510 -0.011 0.000 1.129 238 N CA 0.315 53.366 53.050 0.001 0.000 0.836 238 N CB -0.332 38.197 38.487 0.071 0.000 1.040 238 N HN 0.022 nan 8.380 nan 0.000 0.494 239 G N 0.594 109.377 108.800 -0.029 0.000 2.179 239 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 239 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 239 G C -0.066 174.904 174.900 0.117 0.000 0.977 239 G CA 0.002 45.115 45.100 0.022 0.000 0.641 239 G HN 0.417 nan 8.290 nan 0.000 0.533 240 K N -0.476 119.935 120.400 0.019 0.000 2.202 240 K HA 0.554 4.873 4.320 -0.001 0.000 0.264 240 K C -0.280 176.240 176.600 -0.134 0.000 1.010 240 K CA -0.661 55.613 56.287 -0.022 0.000 0.940 240 K CB 1.111 33.584 32.500 -0.046 0.000 0.983 240 K HN 0.120 nan 8.250 nan 0.000 0.475 241 L N 4.364 125.438 121.223 -0.248 0.000 2.301 241 L HA 0.313 4.652 4.340 -0.001 0.000 0.278 241 L C -1.189 175.453 176.870 -0.380 0.000 1.022 241 L CA -0.122 54.367 54.840 -0.586 0.000 0.854 241 L CB 0.401 42.003 42.059 -0.760 0.000 1.226 241 L HN 0.478 nan 8.230 nan 0.000 0.429 242 L N 4.245 125.251 121.223 -0.361 0.000 2.375 242 L HA 0.563 4.903 4.340 -0.001 0.000 0.271 242 L C -0.075 176.640 176.870 -0.258 0.000 1.107 242 L CA -0.306 54.389 54.840 -0.241 0.000 0.806 242 L CB 1.376 43.325 42.059 -0.183 0.000 1.146 242 L HN 0.591 nan 8.230 nan 0.000 0.447 243 Q N 2.021 121.697 119.800 -0.206 0.000 2.377 243 Q HA 0.409 4.748 4.340 -0.001 0.000 0.279 243 Q C -1.608 174.290 176.000 -0.169 0.000 1.049 243 Q CA -0.577 55.098 55.803 -0.214 0.000 0.825 243 Q CB 2.575 31.148 28.738 -0.275 0.000 1.401 243 Q HN 0.685 nan 8.270 nan 0.000 0.404 244 S N 1.921 117.527 115.700 -0.157 0.000 2.503 244 S HA 0.740 5.210 4.470 -0.001 0.000 0.301 244 S C -0.743 173.761 174.600 -0.160 0.000 1.087 244 S CA -0.522 57.594 58.200 -0.140 0.000 1.042 244 S CB 2.113 65.252 63.200 -0.102 0.000 1.043 244 S HN 0.650 nan 8.310 nan 0.000 0.489 245 E N 1.488 121.585 120.200 -0.173 0.000 2.331 245 E HA 0.247 4.597 4.350 -0.001 0.000 0.275 245 E C -1.296 175.166 176.600 -0.230 0.000 0.895 245 E CA -0.625 55.653 56.400 -0.203 0.000 0.753 245 E CB 1.624 31.203 29.700 -0.202 0.000 1.216 245 E HN 0.774 nan 8.360 nan 0.000 0.434 246 Q N 1.777 121.419 119.800 -0.263 0.000 2.279 246 Q HA 0.376 4.715 4.340 -0.001 0.000 0.256 246 Q C 0.066 175.814 176.000 -0.420 0.000 0.937 246 Q CA -0.343 55.297 55.803 -0.272 0.000 0.933 246 Q CB 1.753 30.362 28.738 -0.215 0.000 1.189 246 Q HN 0.621 nan 8.270 nan 0.000 0.417 247 G N 3.101 111.684 108.800 -0.361 0.000 2.568 247 G HA2 0.452 4.411 3.960 -0.001 0.000 0.293 247 G HA3 0.452 4.411 3.960 -0.001 0.000 0.293 247 G C -2.136 172.548 174.900 -0.359 0.000 1.347 247 G CA -0.999 43.817 45.100 -0.474 0.000 1.039 247 G HN 0.343 nan 8.290 nan 0.000 0.523 248 P HA 0.003 nan 4.420 nan 0.000 0.262 248 P C 0.503 177.738 177.300 -0.109 0.000 1.339 248 P CA 0.280 63.308 63.100 -0.119 0.000 0.706 248 P CB 0.496 32.216 31.700 0.034 0.000 1.424 249 N N -1.112 117.395 118.700 -0.321 0.000 2.550 249 N HA -0.015 4.725 4.740 -0.001 0.000 0.186 249 N C 0.703 176.131 175.510 -0.137 0.000 1.110 249 N CA 0.487 53.151 53.050 -0.642 0.000 0.912 249 N CB -0.257 37.260 38.487 -1.617 0.000 0.968 249 N HN 0.396 nan 8.380 nan 0.000 0.448 250 S N -2.275 113.381 115.700 -0.074 0.000 2.757 250 S HA 0.320 4.790 4.470 -0.001 0.000 0.285 250 S C -1.370 173.184 174.600 -0.076 0.000 1.196 250 S CA -0.921 57.289 58.200 0.017 0.000 0.856 250 S CB 1.405 64.654 63.200 0.082 0.000 1.212 250 S HN 0.058 nan 8.310 nan 0.000 0.516 251 D N 1.393 121.750 120.400 -0.071 0.000 2.737 251 D HA -0.094 4.545 4.640 -0.001 0.000 0.238 251 D C -1.070 175.102 176.300 -0.214 0.000 1.157 251 D CA 1.145 55.058 54.000 -0.145 0.000 0.694 251 D CB -1.255 39.456 40.800 -0.148 0.000 1.021 251 D HN 0.534 nan 8.370 nan 0.000 0.420 252 D N 1.119 121.386 120.400 -0.223 0.000 2.368 252 D HA 0.247 4.886 4.640 -0.001 0.000 0.240 252 D C 0.917 177.061 176.300 -0.260 0.000 1.169 252 D CA 0.525 54.379 54.000 -0.244 0.000 0.906 252 D CB 0.850 41.510 40.800 -0.233 0.000 1.187 252 D HN 0.268 nan 8.370 nan 0.000 0.435 253 E N 0.226 120.285 120.200 -0.235 0.000 2.343 253 E HA 0.445 4.794 4.350 -0.001 0.000 0.270 253 E C -0.635 175.855 176.600 -0.184 0.000 0.895 253 E CA -0.822 55.449 56.400 -0.215 0.000 0.767 253 E CB 2.163 31.754 29.700 -0.182 0.000 1.248 253 E HN 0.187 nan 8.360 nan 0.000 0.440 254 I N 2.704 123.174 120.570 -0.167 0.000 2.359 254 I HA 0.319 4.489 4.170 -0.001 0.000 0.284 254 I C -0.466 175.592 176.117 -0.099 0.000 1.018 254 I CA -0.574 60.647 61.300 -0.132 0.000 1.173 254 I CB 0.379 38.306 38.000 -0.122 0.000 1.326 254 I HN 0.402 nan 8.210 nan 0.000 0.462 255 N N 4.940 123.585 118.700 -0.093 0.000 2.404 255 N HA 0.470 5.210 4.740 -0.001 0.000 0.297 255 N C -1.021 174.462 175.510 -0.045 0.000 1.163 255 N CA -0.686 52.344 53.050 -0.034 0.000 0.864 255 N CB 3.017 41.484 38.487 -0.034 0.000 1.247 255 N HN 0.270 nan 8.380 nan 0.000 0.510 256 L N 2.744 123.991 121.223 0.039 0.000 2.277 256 L HA 0.411 4.751 4.340 -0.001 0.000 0.284 256 L C -0.680 176.241 176.870 0.086 0.000 1.028 256 L CA -0.617 54.233 54.840 0.017 0.000 0.835 256 L CB 0.246 42.323 42.059 0.029 0.000 1.215 256 L HN 0.380 nan 8.230 nan 0.000 0.425 257 I N 6.373 126.927 120.570 -0.028 0.000 2.505 257 I HA 0.107 4.276 4.170 -0.001 0.000 0.287 257 I C 0.066 176.287 176.117 0.174 0.000 1.104 257 I CA 0.148 61.463 61.300 0.025 0.000 1.387 257 I CB 0.594 38.543 38.000 -0.084 0.000 1.404 257 I HN 0.189 nan 8.210 nan 0.000 0.528 258 V N 7.339 127.417 119.914 0.274 0.000 2.448 258 V HA 0.230 4.349 4.120 -0.001 0.000 0.295 258 V C 0.556 176.633 176.094 -0.029 0.000 1.025 258 V CA -1.245 61.139 62.300 0.140 0.000 0.859 258 V CB 1.847 33.733 31.823 0.106 0.000 0.988 258 V HN 0.676 nan 8.190 nan 0.000 0.431 259 K N 3.385 123.648 120.400 -0.230 0.000 2.473 259 K HA 0.136 4.456 4.320 -0.001 0.000 0.277 259 K C 1.227 177.654 176.600 -0.287 0.000 1.052 259 K CA 1.335 57.257 56.287 -0.607 0.000 1.114 259 K CB -0.154 32.157 32.500 -0.316 0.000 0.869 259 K HN 1.197 nan 8.250 nan 0.000 0.481 260 G N 2.607 111.267 108.800 -0.232 0.000 2.184 260 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.264 260 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.264 260 G C 0.396 175.398 174.900 0.170 0.000 0.975 260 G CA 0.062 45.124 45.100 -0.063 0.000 0.642 260 G HN 0.968 nan 8.290 nan 0.000 0.536 261 G N -0.283 108.620 108.800 0.172 0.000 2.441 261 G HA2 0.392 4.351 3.960 -0.001 0.000 0.243 261 G HA3 0.392 4.351 3.960 -0.001 0.000 0.243 261 G C -0.017 175.015 174.900 0.220 0.000 1.281 261 G CA 0.209 45.383 45.100 0.123 0.000 0.854 261 G HN 0.407 nan 8.290 nan 0.000 0.560 262 N N 1.487 120.219 118.700 0.053 0.000 2.501 262 N HA 0.159 4.899 4.740 -0.001 0.000 0.245 262 N C -0.318 175.201 175.510 0.015 0.000 0.974 262 N CA -0.624 52.525 53.050 0.165 0.000 0.941 262 N CB 0.833 39.504 38.487 0.307 0.000 1.122 262 N HN 0.442 nan 8.380 nan 0.000 0.507 263 Y N 1.965 122.232 120.300 -0.056 0.000 2.502 263 Y HA 0.186 4.735 4.550 -0.001 0.000 0.295 263 Y C 1.951 177.889 175.900 0.063 0.000 1.193 263 Y CA 0.606 58.648 58.100 -0.095 0.000 1.295 263 Y CB 0.022 38.244 38.460 -0.396 0.000 1.059 263 Y HN 0.796 nan 8.280 nan 0.000 0.514 264 G N -0.694 108.194 108.800 0.146 0.000 2.347 264 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.247 264 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.247 264 G C 0.532 175.162 174.900 -0.451 0.000 1.037 264 G CA 0.119 45.045 45.100 -0.291 0.000 0.622 264 G HN 0.480 nan 8.290 nan 0.000 0.521 265 W N 3.219 124.312 121.300 -0.345 0.000 2.314 265 W HA 0.300 4.959 4.660 -0.001 0.000 0.339 265 W C -1.318 174.979 176.519 -0.370 0.000 1.293 265 W CA -0.318 56.818 57.345 -0.348 0.000 1.288 265 W CB 0.952 30.274 29.460 -0.230 0.000 1.186 265 W HN 0.207 nan 8.180 nan 0.000 0.566 266 P HA -0.013 nan 4.420 nan 0.000 0.267 266 P C 0.616 177.052 177.300 -1.440 0.000 1.289 266 P CA 0.546 62.414 63.100 -2.052 0.000 0.866 266 P CB 0.215 30.670 31.700 -2.074 0.000 1.309 267 N N 0.094 118.037 118.700 -1.262 0.000 2.381 267 N HA 0.020 4.760 4.740 -0.001 0.000 0.182 267 N C 0.143 175.327 175.510 -0.543 0.000 1.025 267 N CA 0.894 53.356 53.050 -0.981 0.000 0.888 267 N CB 0.392 38.081 38.487 -1.330 0.000 0.965 267 N HN 0.087 nan 8.380 nan 0.000 0.438 268 V N 0.462 120.048 119.914 -0.548 0.000 2.668 268 V HA 0.510 4.630 4.120 -0.001 0.000 0.304 268 V C -0.727 175.314 176.094 -0.088 0.000 1.071 268 V CA -1.115 61.032 62.300 -0.256 0.000 0.894 268 V CB 1.704 33.245 31.823 -0.471 0.000 1.008 268 V HN 0.017 nan 8.190 nan 0.000 0.425 269 A N 3.479 126.243 122.820 -0.093 0.000 2.258 269 A HA 0.903 5.222 4.320 -0.001 0.000 0.316 269 A C 0.789 178.325 177.584 -0.081 0.000 1.279 269 A CA 0.387 52.315 52.037 -0.181 0.000 0.876 269 A CB 0.570 19.192 19.000 -0.629 0.000 1.170 269 A HN 2.219 nan 8.150 nan 0.000 0.520 270 G N 1.597 110.342 108.800 -0.091 0.000 2.527 270 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.268 270 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.268 270 G C -0.042 174.833 174.900 -0.041 0.000 1.175 270 G CA 0.297 45.285 45.100 -0.187 0.000 0.962 270 G HN 1.041 nan 8.290 nan 0.000 0.560 271 Y N 1.018 121.414 120.300 0.160 0.000 2.357 271 Y HA 0.445 4.995 4.550 -0.000 0.000 0.340 271 Y C 1.403 177.435 175.900 0.220 0.000 1.260 271 Y CA 0.443 58.684 58.100 0.236 0.000 1.425 271 Y CB 0.664 39.213 38.460 0.148 0.000 1.326 271 Y HN 0.478 nan 8.280 nan 0.000 0.580 272 K N 2.457 123.110 120.400 0.422 0.000 2.155 272 K HA -0.003 4.316 4.320 -0.001 0.000 0.240 272 K C -0.767 175.936 176.600 0.172 0.000 1.193 272 K CA -0.050 56.328 56.287 0.152 0.000 1.104 272 K CB -0.420 32.078 32.500 -0.004 0.000 1.558 272 K HN 0.782 nan 8.250 nan 0.000 0.313 273 D N 0.308 120.816 120.400 0.180 0.000 2.474 273 D HA -0.002 4.638 4.640 -0.001 0.000 0.213 273 D C -0.316 176.051 176.300 0.112 0.000 1.120 273 D CA -0.269 53.816 54.000 0.143 0.000 0.836 273 D CB 0.254 41.156 40.800 0.169 0.000 1.019 273 D HN 0.293 nan 8.370 nan 0.000 0.507 274 D N -0.286 120.182 120.400 0.114 0.000 2.811 274 D HA -0.181 4.458 4.640 -0.001 0.000 0.231 274 D C -0.823 175.538 176.300 0.101 0.000 1.157 274 D CA 1.024 55.079 54.000 0.093 0.000 0.716 274 D CB -1.632 39.205 40.800 0.062 0.000 1.077 274 D HN 0.293 nan 8.370 nan 0.000 0.428 275 S N -1.526 114.255 115.700 0.135 0.000 2.596 275 S HA 0.538 5.008 4.470 -0.001 0.000 0.318 275 S C 1.249 175.951 174.600 0.170 0.000 1.097 275 S CA 0.712 58.992 58.200 0.133 0.000 1.080 275 S CB 1.364 64.637 63.200 0.122 0.000 0.991 275 S HN 0.746 nan 8.310 nan 0.000 0.471 276 G N 3.435 112.340 108.800 0.175 0.000 2.304 276 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 276 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 276 G C -0.193 174.901 174.900 0.324 0.000 1.014 276 G CA 0.813 46.060 45.100 0.245 0.000 0.619 276 G HN 1.084 nan 8.290 nan 0.000 0.525 277 Y N 0.939 121.306 120.300 0.111 0.000 2.576 277 Y HA 0.724 5.273 4.550 -0.001 0.000 0.346 277 Y C -0.385 175.544 175.900 0.049 0.000 1.018 277 Y CA -0.335 57.805 58.100 0.066 0.000 1.050 277 Y CB 1.972 40.467 38.460 0.059 0.000 1.280 277 Y HN 0.980 nan 8.280 nan 0.000 0.474 278 A N 3.392 125.664 122.820 -0.913 0.000 2.547 278 A HA 0.448 4.767 4.320 -0.001 0.000 0.297 278 A C -2.572 174.439 177.584 -0.955 0.000 1.056 278 A CA -0.629 50.997 52.037 -0.685 0.000 0.688 278 A CB 0.673 19.489 19.000 -0.306 0.000 1.282 278 A HN 0.737 nan 8.150 nan 0.000 0.400 279 Y N 2.507 122.404 120.300 -0.670 0.000 2.585 279 Y HA 0.513 5.063 4.550 -0.001 0.000 0.354 279 Y C 0.292 175.979 175.900 -0.356 0.000 1.024 279 Y CA -0.819 56.991 58.100 -0.483 0.000 1.321 279 Y CB 0.227 38.497 38.460 -0.317 0.000 1.151 279 Y HN 0.856 nan 8.280 nan 0.000 0.525 280 A N 6.112 128.593 122.820 -0.564 0.000 2.253 280 A HA 0.279 4.598 4.320 -0.001 0.000 0.316 280 A C -0.290 176.762 177.584 -0.885 0.000 1.327 280 A CA -0.803 50.813 52.037 -0.702 0.000 0.917 280 A CB -0.097 18.549 19.000 -0.588 0.000 1.162 280 A HN 0.747 nan 8.150 nan 0.000 0.535 281 N N 2.780 120.916 118.700 -0.940 0.000 2.482 281 N HA 0.145 4.884 4.740 -0.001 0.000 0.242 281 N C 0.114 175.392 175.510 -0.386 0.000 1.100 281 N CA -0.075 52.585 53.050 -0.650 0.000 0.946 281 N CB -0.095 38.060 38.487 -0.554 0.000 1.227 281 N HN 0.630 nan 8.380 nan 0.000 0.508 282 Y N 0.940 121.184 120.300 -0.092 0.000 2.373 282 Y HA -0.174 4.376 4.550 -0.001 0.000 0.293 282 Y C 2.485 178.508 175.900 0.204 0.000 1.129 282 Y CA 1.154 59.262 58.100 0.014 0.000 1.226 282 Y CB 0.086 38.441 38.460 -0.175 0.000 1.000 282 Y HN 0.610 nan 8.280 nan 0.000 0.549 283 S N -0.196 115.659 115.700 0.259 0.000 2.469 283 S HA -0.107 4.363 4.470 -0.001 0.000 0.238 283 S C 1.680 176.382 174.600 0.171 0.000 0.998 283 S CA 0.801 59.157 58.200 0.260 0.000 0.957 283 S CB -0.330 62.979 63.200 0.181 0.000 0.764 283 S HN 0.299 nan 8.310 nan 0.000 0.514 284 A N 0.431 123.307 122.820 0.094 0.000 2.465 284 A HA 0.789 5.108 4.320 -0.001 0.000 0.255 284 A C 0.856 178.456 177.584 0.027 0.000 1.274 284 A CA 0.040 52.099 52.037 0.038 0.000 0.920 284 A CB -0.484 18.508 19.000 -0.013 0.000 1.033 284 A HN 0.760 nan 8.150 nan 0.000 0.516 285 A N -0.123 122.754 122.820 0.095 0.000 2.540 285 A HA 0.479 4.799 4.320 -0.001 0.000 0.239 285 A C 1.588 179.200 177.584 0.047 0.000 1.061 285 A CA 0.437 52.532 52.037 0.097 0.000 0.758 285 A CB 0.042 19.217 19.000 0.292 0.000 0.991 285 A HN 1.235 nan 8.150 nan 0.000 0.502 286 A N 3.002 125.835 122.820 0.022 0.000 1.841 286 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 286 A C 1.111 178.694 177.584 -0.002 0.000 1.199 286 A CA 1.584 53.624 52.037 0.005 0.000 0.621 286 A CB -0.552 18.449 19.000 0.001 0.000 0.835 286 A HN 1.070 nan 8.150 nan 0.000 0.445 287 N N -0.391 118.315 118.700 0.010 0.000 2.444 287 N HA 0.248 4.987 4.740 -0.001 0.000 0.262 287 N C -0.719 174.779 175.510 -0.019 0.000 0.974 287 N CA -0.405 52.638 53.050 -0.012 0.000 0.933 287 N CB 1.457 39.944 38.487 0.001 0.000 1.137 287 N HN 0.294 nan 8.380 nan 0.000 0.498 288 K N 0.477 120.794 120.400 -0.139 0.000 2.546 288 K HA 0.017 4.336 4.320 -0.001 0.000 0.198 288 K C 0.979 177.392 176.600 -0.313 0.000 1.028 288 K CA 0.078 56.136 56.287 -0.383 0.000 1.150 288 K CB 0.151 32.197 32.500 -0.758 0.000 0.876 288 K HN 0.699 nan 8.250 nan 0.000 0.508 289 S N 0.218 115.870 115.700 -0.080 0.000 2.548 289 S HA 0.029 4.498 4.470 -0.001 0.000 0.215 289 S C 0.824 175.480 174.600 0.093 0.000 0.976 289 S CA -0.558 57.641 58.200 -0.003 0.000 0.908 289 S CB -0.673 62.522 63.200 -0.009 0.000 0.781 289 S HN 0.271 nan 8.310 nan 0.000 0.519 290 I N 0.131 120.783 120.570 0.137 0.000 3.045 290 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 290 I C 0.081 176.316 176.117 0.198 0.000 1.238 290 I CA -0.323 61.077 61.300 0.167 0.000 1.396 290 I CB 0.218 38.334 38.000 0.193 0.000 1.355 290 I HN -0.086 nan 8.210 nan 0.000 0.601 291 K N 1.703 122.174 120.400 0.118 0.000 2.156 291 K HA 0.254 4.574 4.320 -0.001 0.000 0.250 291 K C -0.959 175.629 176.600 -0.019 0.000 0.955 291 K CA -0.801 55.511 56.287 0.042 0.000 0.855 291 K CB 1.089 33.610 32.500 0.035 0.000 1.101 291 K HN 0.746 nan 8.250 nan 0.000 0.434 292 D N 3.118 123.409 120.400 -0.183 0.000 2.336 292 D HA 0.056 4.696 4.640 -0.001 0.000 0.249 292 D C 0.937 177.205 176.300 -0.053 0.000 1.213 292 D CA 0.028 53.864 54.000 -0.273 0.000 0.870 292 D CB 0.647 41.110 40.800 -0.562 0.000 1.076 292 D HN 0.431 nan 8.370 nan 0.000 0.483 293 L N 3.719 124.968 121.223 0.043 0.000 2.450 293 L HA -0.078 4.261 4.340 -0.001 0.000 0.224 293 L C 1.558 178.486 176.870 0.097 0.000 1.149 293 L CA 0.773 55.660 54.840 0.078 0.000 0.816 293 L CB -0.570 41.547 42.059 0.096 0.000 0.932 293 L HN 0.695 nan 8.230 nan 0.000 0.449 294 A N 0.067 122.926 122.820 0.066 0.000 2.822 294 A HA -0.252 4.068 4.320 -0.001 0.000 0.287 294 A C 0.841 178.419 177.584 -0.010 0.000 1.479 294 A CA 0.978 53.063 52.037 0.080 0.000 0.779 294 A CB -1.861 17.303 19.000 0.273 0.000 1.022 294 A HN 0.643 nan 8.150 nan 0.000 0.532 295 Q N -0.344 119.433 119.800 -0.038 0.000 2.241 295 Q HA 0.275 4.615 4.340 -0.001 0.000 0.296 295 Q C 0.600 176.476 176.000 -0.207 0.000 0.889 295 Q CA 0.159 55.942 55.803 -0.032 0.000 1.089 295 Q CB -0.020 28.810 28.738 0.154 0.000 1.195 295 Q HN 0.767 nan 8.270 nan 0.000 0.451 296 N N 0.405 118.842 118.700 -0.438 0.000 2.693 296 N HA -0.289 4.451 4.740 -0.001 0.000 0.249 296 N C 0.690 176.120 175.510 -0.133 0.000 1.119 296 N CA 0.373 53.227 53.050 -0.327 0.000 0.717 296 N CB -0.519 37.589 38.487 -0.631 0.000 1.071 296 N HN 0.762 nan 8.380 nan 0.000 0.555 297 G N -2.204 106.530 108.800 -0.109 0.000 2.205 297 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.261 297 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.261 297 G C 0.825 175.652 174.900 -0.121 0.000 0.980 297 G CA 0.562 45.558 45.100 -0.172 0.000 0.632 297 G HN 0.339 nan 8.290 nan 0.000 0.533 298 V N 0.247 120.146 119.914 -0.025 0.000 2.307 298 V HA 0.123 4.242 4.120 -0.001 0.000 0.245 298 V C 1.363 177.471 176.094 0.023 0.000 1.045 298 V CA 2.481 64.798 62.300 0.029 0.000 1.024 298 V CB -0.108 31.793 31.823 0.131 0.000 0.651 298 V HN 0.543 nan 8.190 nan 0.000 0.449 299 K N 0.926 121.353 120.400 0.046 0.000 2.502 299 K HA 0.553 4.872 4.320 -0.001 0.000 0.254 299 K C -1.187 175.442 176.600 0.047 0.000 0.947 299 K CA -0.413 55.901 56.287 0.044 0.000 0.834 299 K CB 1.915 34.456 32.500 0.068 0.000 1.112 299 K HN 0.143 nan 8.250 nan 0.000 0.427 300 V N 0.682 120.614 119.914 0.030 0.000 3.001 300 V HA 0.851 4.971 4.120 -0.001 0.000 0.314 300 V C 0.050 176.183 176.094 0.065 0.000 1.099 300 V CA -1.098 61.238 62.300 0.061 0.000 0.989 300 V CB 1.352 33.172 31.823 -0.006 0.000 1.040 300 V HN 0.875 nan 8.190 nan 0.000 0.434 301 A N 1.881 124.771 122.820 0.117 0.000 2.429 301 A HA 0.712 5.031 4.320 -0.001 0.000 0.242 301 A C 0.884 178.509 177.584 0.067 0.000 1.088 301 A CA 0.266 52.363 52.037 0.100 0.000 0.784 301 A CB -0.216 18.866 19.000 0.137 0.000 1.038 301 A HN 2.368 nan 8.150 nan 0.000 0.501 302 A N -0.619 122.233 122.820 0.053 0.000 2.462 302 A HA 0.507 4.826 4.320 -0.001 0.000 0.243 302 A C 1.560 179.165 177.584 0.035 0.000 1.076 302 A CA 0.759 52.814 52.037 0.031 0.000 0.773 302 A CB -0.608 18.408 19.000 0.027 0.000 1.010 302 A HN 2.737 nan 8.150 nan 0.000 0.493 303 G N 0.201 109.006 108.800 0.008 0.000 2.213 303 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.236 303 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.236 303 G C 0.424 175.313 174.900 -0.018 0.000 0.991 303 G CA 0.262 45.364 45.100 0.005 0.000 0.629 303 G HN 2.023 nan 8.290 nan 0.000 0.517 304 V N 3.676 123.558 119.914 -0.053 0.000 2.406 304 V HA 0.641 4.761 4.120 -0.001 0.000 0.272 304 V C -1.743 174.211 176.094 -0.232 0.000 1.043 304 V CA -1.925 60.270 62.300 -0.175 0.000 0.915 304 V CB 1.267 32.874 31.823 -0.360 0.000 0.988 304 V HN 0.200 nan 8.190 nan 0.000 0.466 305 P HA 0.167 nan 4.420 nan 0.000 0.267 305 P C -0.916 176.187 177.300 -0.327 0.000 1.209 305 P CA 0.201 63.166 63.100 -0.226 0.000 0.763 305 P CB 0.995 32.584 31.700 -0.185 0.000 0.816 306 V N 4.073 123.836 119.914 -0.253 0.000 2.540 306 V HA 0.407 4.526 4.120 -0.001 0.000 0.302 306 V C 0.223 176.208 176.094 -0.182 0.000 1.035 306 V CA -0.230 61.907 62.300 -0.271 0.000 0.873 306 V CB 2.080 33.773 31.823 -0.216 0.000 0.992 306 V HN 0.516 nan 8.190 nan 0.000 0.428 307 T N 4.769 119.221 114.554 -0.170 0.000 2.809 307 T HA 0.389 4.739 4.350 -0.001 0.000 0.284 307 T C -0.196 174.497 174.700 -0.013 0.000 0.992 307 T CA -0.750 61.324 62.100 -0.043 0.000 0.957 307 T CB 1.120 70.017 68.868 0.049 0.000 0.942 307 T HN 0.546 nan 8.240 nan 0.000 0.439 308 K N 2.145 122.541 120.400 -0.007 0.000 2.319 308 K HA 0.108 4.427 4.320 -0.001 0.000 0.265 308 K C 1.164 177.791 176.600 0.045 0.000 1.000 308 K CA -0.184 56.104 56.287 0.002 0.000 0.943 308 K CB 0.941 33.446 32.500 0.008 0.000 0.950 308 K HN 0.660 nan 8.250 nan 0.000 0.485 309 E N 0.582 120.807 120.200 0.042 0.000 2.118 309 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 309 E C 1.790 178.451 176.600 0.100 0.000 0.992 309 E CA 1.748 58.178 56.400 0.051 0.000 0.804 309 E CB 0.017 29.741 29.700 0.039 0.000 0.741 309 E HN 0.628 nan 8.360 nan 0.000 0.458 310 S N 0.648 116.391 115.700 0.072 0.000 2.481 310 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 310 S C 1.493 176.130 174.600 0.063 0.000 0.996 310 S CA 0.616 58.853 58.200 0.061 0.000 0.942 310 S CB -0.057 63.168 63.200 0.042 0.000 0.768 310 S HN 0.225 nan 8.310 nan 0.000 0.520 311 E N -0.165 120.083 120.200 0.081 0.000 2.489 311 E HA 0.076 4.426 4.350 -0.001 0.000 0.193 311 E C -0.184 176.492 176.600 0.127 0.000 1.057 311 E CA -0.466 55.978 56.400 0.072 0.000 0.866 311 E CB 0.070 29.802 29.700 0.054 0.000 0.916 311 E HN 0.682 nan 8.360 nan 0.000 0.500 312 W N 2.945 124.212 121.300 -0.056 0.000 2.368 312 W HA 0.008 4.668 4.660 -0.001 0.000 0.316 312 W C 0.694 177.175 176.519 -0.064 0.000 1.375 312 W CA -0.248 57.055 57.345 -0.069 0.000 1.261 312 W CB 0.599 29.984 29.460 -0.125 0.000 1.298 312 W HN -0.178 nan 8.180 nan 0.000 0.539 313 T N 3.341 117.725 114.554 -0.284 0.000 3.332 313 T HA 0.399 4.749 4.350 -0.001 0.000 0.246 313 T C 0.607 174.896 174.700 -0.686 0.000 0.943 313 T CA -0.130 61.735 62.100 -0.391 0.000 0.922 313 T CB -0.505 68.268 68.868 -0.158 0.000 1.086 313 T HN 0.498 nan 8.240 nan 0.000 0.590 314 G N 0.937 108.774 108.800 -1.605 0.000 2.528 314 G HA2 0.632 4.592 3.960 -0.001 0.000 0.289 314 G HA3 0.632 4.592 3.960 -0.001 0.000 0.289 314 G C -0.659 173.697 174.900 -0.906 0.000 1.192 314 G CA -1.026 43.218 45.100 -1.426 0.000 0.921 314 G HN 0.474 nan 8.290 nan 0.000 0.512 315 K N -0.700 119.439 120.400 -0.435 0.000 2.433 315 K HA 0.409 4.728 4.320 -0.001 0.000 0.252 315 K C -0.362 176.216 176.600 -0.036 0.000 1.015 315 K CA -1.048 55.116 56.287 -0.206 0.000 0.860 315 K CB 1.538 33.969 32.500 -0.116 0.000 1.359 315 K HN 0.324 nan 8.250 nan 0.000 0.452 316 N N 0.350 119.046 118.700 -0.006 0.000 2.741 316 N HA -0.221 4.519 4.740 -0.001 0.000 0.250 316 N C -1.030 174.516 175.510 0.059 0.000 1.115 316 N CA 0.436 53.500 53.050 0.023 0.000 0.724 316 N CB -1.357 37.158 38.487 0.048 0.000 1.090 316 N HN 0.516 nan 8.380 nan 0.000 0.558 317 F N 0.715 120.645 119.950 -0.032 0.000 2.543 317 F HA 0.325 4.852 4.527 -0.001 0.000 0.375 317 F C 0.158 175.905 175.800 -0.088 0.000 1.075 317 F CA -0.468 57.556 58.000 0.041 0.000 1.225 317 F CB 0.524 39.650 39.000 0.210 0.000 1.099 317 F HN -0.111 nan 8.300 nan 0.000 0.561 318 V N 9.097 128.439 119.914 -0.952 0.000 2.378 318 V HA 0.350 4.470 4.120 -0.001 0.000 0.288 318 V C -2.008 173.376 176.094 -1.183 0.000 1.016 318 V CA -1.676 60.028 62.300 -0.994 0.000 0.840 318 V CB 1.207 32.451 31.823 -0.965 0.000 0.994 318 V HN 0.669 nan 8.190 nan 0.000 0.431 319 P HA 0.350 nan 4.420 nan 0.000 0.276 319 P C -2.738 174.432 177.300 -0.216 0.000 1.244 319 P CA -1.832 60.962 63.100 -0.511 0.000 0.801 319 P CB 0.376 32.004 31.700 -0.121 0.000 1.006 320 P HA 0.184 nan 4.420 nan 0.000 0.274 320 P C 1.123 178.372 177.300 -0.085 0.000 1.231 320 P CA -0.215 62.793 63.100 -0.153 0.000 0.790 320 P CB 0.965 32.496 31.700 -0.281 0.000 0.951 321 L N 0.021 121.219 121.223 -0.042 0.000 2.141 321 L HA 0.002 4.341 4.340 -0.001 0.000 0.209 321 L C 1.399 178.281 176.870 0.021 0.000 1.094 321 L CA 1.530 56.372 54.840 0.004 0.000 0.763 321 L CB -0.410 41.639 42.059 -0.018 0.000 0.908 321 L HN 0.525 nan 8.230 nan 0.000 0.437 322 K N -0.238 120.125 120.400 -0.062 0.000 2.557 322 K HA 0.264 4.584 4.320 -0.001 0.000 0.261 322 K C -1.114 175.377 176.600 -0.181 0.000 0.932 322 K CA -0.478 55.773 56.287 -0.060 0.000 0.829 322 K CB 1.996 34.455 32.500 -0.069 0.000 1.358 322 K HN -0.092 nan 8.250 nan 0.000 0.430 323 T N 0.957 115.416 114.554 -0.158 0.000 2.829 323 T HA 0.572 4.921 4.350 -0.001 0.000 0.280 323 T C -0.276 174.268 174.700 -0.260 0.000 0.999 323 T CA -0.887 61.078 62.100 -0.224 0.000 0.983 323 T CB 0.704 69.453 68.868 -0.197 0.000 0.968 323 T HN 0.410 nan 8.240 nan 0.000 0.446 324 L N 3.457 124.405 121.223 -0.457 0.000 2.457 324 L HA 0.510 4.850 4.340 -0.001 0.000 0.252 324 L C -1.331 175.078 176.870 -0.768 0.000 1.132 324 L CA -0.772 53.433 54.840 -1.059 0.000 0.938 324 L CB -0.063 41.327 42.059 -1.115 0.000 1.246 324 L HN 0.704 nan 8.230 nan 0.000 0.476 325 Y N -0.710 119.576 120.300 -0.024 0.000 2.665 325 Y HA 0.600 5.150 4.550 -0.001 0.000 0.336 325 Y C 0.417 176.305 175.900 -0.019 0.000 1.085 325 Y CA -0.980 57.106 58.100 -0.024 0.000 1.096 325 Y CB 2.166 40.622 38.460 -0.007 0.000 1.301 325 Y HN 0.055 nan 8.280 nan 0.000 0.493 326 T N 2.499 117.170 114.554 0.196 0.000 2.823 326 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 326 T C -0.757 173.995 174.700 0.087 0.000 0.998 326 T CA -0.681 61.503 62.100 0.140 0.000 0.994 326 T CB 0.910 69.900 68.868 0.204 0.000 0.960 326 T HN 0.577 nan 8.240 nan 0.000 0.448 327 V N 1.120 121.057 119.914 0.037 0.000 3.160 327 V HA 0.662 4.781 4.120 -0.001 0.000 0.310 327 V C -0.780 175.343 176.094 0.049 0.000 1.181 327 V CA -1.327 60.959 62.300 -0.023 0.000 1.047 327 V CB 1.720 33.371 31.823 -0.286 0.000 1.068 327 V HN 0.803 nan 8.190 nan 0.000 0.441 328 Q N -0.120 119.721 119.800 0.067 0.000 2.249 328 Q HA 0.318 4.657 4.340 -0.001 0.000 0.226 328 Q C 0.056 176.118 176.000 0.103 0.000 0.983 328 Q CA -0.494 55.360 55.803 0.085 0.000 0.930 328 Q CB 0.906 29.687 28.738 0.071 0.000 1.193 328 Q HN 0.793 nan 8.270 nan 0.000 0.508 329 D N 0.420 120.877 120.400 0.096 0.000 2.221 329 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 329 D C 1.627 177.978 176.300 0.085 0.000 0.982 329 D CA 1.652 55.712 54.000 0.101 0.000 0.857 329 D CB -0.220 40.627 40.800 0.077 0.000 0.934 329 D HN 0.683 nan 8.370 nan 0.000 0.475 330 T N -2.503 112.091 114.554 0.066 0.000 3.160 330 T HA -0.114 4.235 4.350 -0.001 0.000 0.257 330 T C 0.776 175.481 174.700 0.009 0.000 1.147 330 T CA -0.335 61.787 62.100 0.036 0.000 1.064 330 T CB -0.686 68.198 68.868 0.026 0.000 0.949 330 T HN 0.062 nan 8.240 nan 0.000 0.526 331 Y N 2.792 123.017 120.300 -0.124 0.000 2.511 331 Y HA 0.205 4.755 4.550 -0.001 0.000 0.332 331 Y C 0.479 176.192 175.900 -0.311 0.000 1.177 331 Y CA -1.016 56.935 58.100 -0.249 0.000 1.422 331 Y CB 0.229 38.448 38.460 -0.403 0.000 1.271 331 Y HN 0.171 nan 8.280 nan 0.000 0.550 332 N N 5.224 123.401 118.700 -0.872 0.000 2.437 332 N HA 0.068 4.808 4.740 -0.001 0.000 0.243 332 N C -0.293 174.940 175.510 -0.463 0.000 1.041 332 N CA -0.258 52.487 53.050 -0.507 0.000 0.940 332 N CB 0.275 38.547 38.487 -0.359 0.000 1.133 332 N HN 0.768 nan 8.380 nan 0.000 0.506 333 Y N 1.347 121.710 120.300 0.105 0.000 2.546 333 Y HA 0.092 4.642 4.550 -0.001 0.000 0.287 333 Y C 0.494 176.661 175.900 0.445 0.000 1.158 333 Y CA -0.025 58.290 58.100 0.359 0.000 1.307 333 Y CB 0.314 38.883 38.460 0.181 0.000 1.036 333 Y HN 0.504 nan 8.280 nan 0.000 0.532 334 N N 2.111 121.009 118.700 0.331 0.000 3.105 334 N HA 0.067 4.807 4.740 -0.001 0.000 0.256 334 N C -1.553 174.035 175.510 0.129 0.000 1.174 334 N CA -0.036 53.161 53.050 0.246 0.000 1.030 334 N CB 0.298 38.892 38.487 0.177 0.000 1.305 334 N HN 0.319 nan 8.380 nan 0.000 0.509 335 D N 0.157 120.643 120.400 0.144 0.000 2.380 335 D HA 0.196 4.836 4.640 -0.001 0.000 0.230 335 D C -1.762 174.559 176.300 0.037 0.000 1.154 335 D CA -1.592 52.449 54.000 0.069 0.000 0.859 335 D CB 1.140 42.005 40.800 0.108 0.000 1.045 335 D HN 0.136 nan 8.370 nan 0.000 0.495 336 P HA -0.061 nan 4.420 nan 0.000 0.239 336 P C 0.628 177.927 177.300 -0.002 0.000 1.184 336 P CA 0.630 63.735 63.100 0.009 0.000 0.760 336 P CB 0.261 31.965 31.700 0.008 0.000 0.884 337 T N -2.850 111.703 114.554 -0.002 0.000 3.100 337 T HA -0.002 4.347 4.350 -0.001 0.000 0.253 337 T C 1.385 176.068 174.700 -0.029 0.000 1.118 337 T CA 0.559 62.654 62.100 -0.008 0.000 1.058 337 T CB -0.573 68.298 68.868 0.004 0.000 0.953 337 T HN 0.182 nan 8.240 nan 0.000 0.515 338 c N 0.810 119.383 118.600 -0.045 0.000 3.070 338 c HA 0.540 5.109 4.570 -0.001 0.000 0.280 338 c C 2.284 176.323 174.090 -0.085 0.000 1.264 338 c CA -0.365 55.908 56.329 -0.094 0.000 1.690 338 c CB -1.116 41.303 42.510 -0.151 0.000 2.049 338 c HN 0.763 nan 8.230 nan 0.000 0.636 339 G N 1.362 110.134 108.800 -0.046 0.000 2.672 339 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.332 339 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.332 339 G C 0.970 175.853 174.900 -0.028 0.000 1.213 339 G CA 1.011 46.094 45.100 -0.029 0.000 0.980 339 G HN 0.465 nan 8.290 nan 0.000 0.548 340 E N 0.047 120.230 120.200 -0.028 0.000 2.265 340 E HA -0.012 4.338 4.350 -0.001 0.000 0.196 340 E C 1.027 177.615 176.600 -0.019 0.000 0.996 340 E CA 0.930 57.322 56.400 -0.014 0.000 0.832 340 E CB -0.076 29.617 29.700 -0.011 0.000 0.756 340 E HN 0.371 nan 8.360 nan 0.000 0.491 341 M N 0.167 119.725 119.600 -0.071 0.000 2.986 341 M HA 0.055 4.535 4.480 -0.001 0.000 0.241 341 M C 0.580 176.731 176.300 -0.248 0.000 1.191 341 M CA -0.021 55.203 55.300 -0.126 0.000 1.143 341 M CB 1.097 33.559 32.600 -0.231 0.000 1.242 341 M HN -0.131 nan 8.290 nan 0.000 0.543 342 T N -2.200 112.263 114.554 -0.151 0.000 3.139 342 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 342 T C 1.315 175.639 174.700 -0.626 0.000 1.164 342 T CA 1.178 63.161 62.100 -0.196 0.000 1.075 342 T CB -0.747 68.132 68.868 0.018 0.000 0.904 342 T HN 0.645 nan 8.240 nan 0.000 0.540 343 Y N -0.381 119.394 120.300 -0.874 0.000 2.476 343 Y HA 0.468 5.018 4.550 -0.001 0.000 0.283 343 Y C 1.836 177.249 175.900 -0.811 0.000 1.109 343 Y CA -0.578 56.568 58.100 -1.590 0.000 1.246 343 Y CB -0.395 37.399 38.460 -1.111 0.000 1.068 343 Y HN 0.183 nan 8.280 nan 0.000 0.552 344 I N -0.028 120.001 120.570 -0.902 0.000 2.676 344 I HA -0.192 3.978 4.170 -0.001 0.000 0.259 344 I C 1.364 177.369 176.117 -0.186 0.000 1.194 344 I CA 0.762 61.752 61.300 -0.516 0.000 1.473 344 I CB -0.213 37.430 38.000 -0.595 0.000 1.096 344 I HN 0.390 nan 8.210 nan 0.000 0.443 345 c N 0.256 118.767 118.600 -0.148 0.000 2.626 345 c HA 0.037 4.606 4.570 -0.001 0.000 0.266 345 c C 0.840 175.141 174.090 0.352 0.000 1.317 345 c CA -0.983 55.397 56.329 0.085 0.000 1.716 345 c CB -1.347 41.206 42.510 0.071 0.000 1.819 345 c HN 0.381 nan 8.230 nan 0.000 0.578 346 W N 2.213 123.672 121.300 0.265 0.000 2.137 346 W HA 0.217 4.876 4.660 -0.001 0.000 0.344 346 W C -1.945 174.752 176.519 0.296 0.000 1.286 346 W CA -2.351 55.216 57.345 0.370 0.000 1.240 346 W CB -0.674 28.995 29.460 0.349 0.000 1.141 346 W HN 0.056 nan 8.180 nan 0.000 0.579 347 P HA 0.019 nan 4.420 nan 0.000 0.235 347 P C -0.308 177.251 177.300 0.432 0.000 1.765 347 P CA 0.429 63.734 63.100 0.343 0.000 1.034 347 P CB -0.466 31.215 31.700 -0.032 0.000 1.984 348 T N -2.607 112.206 114.554 0.431 0.000 2.812 348 T HA 0.464 4.814 4.350 -0.001 0.000 0.294 348 T C 0.724 175.564 174.700 0.233 0.000 1.159 348 T CA -0.576 61.666 62.100 0.237 0.000 1.008 348 T CB 1.833 70.837 68.868 0.226 0.000 1.289 348 T HN -0.065 nan 8.240 nan 0.000 0.514 349 V N -3.206 116.765 119.914 0.095 0.000 3.411 349 V HA 0.724 4.844 4.120 -0.001 0.000 0.287 349 V C 0.968 177.137 176.094 0.125 0.000 1.543 349 V CA 0.225 62.624 62.300 0.164 0.000 1.028 349 V CB -0.620 31.347 31.823 0.240 0.000 0.840 349 V HN 2.267 nan 8.190 nan 0.000 0.435 350 A N 1.298 124.162 122.820 0.073 0.000 2.303 350 A HA -0.077 4.242 4.320 -0.001 0.000 0.286 350 A C -1.526 176.089 177.584 0.053 0.000 1.429 350 A CA 0.569 52.642 52.037 0.060 0.000 0.738 350 A CB -2.134 16.925 19.000 0.098 0.000 1.149 350 A HN 0.663 nan 8.150 nan 0.000 0.364 351 P HA 0.129 nan 4.420 nan 0.000 0.261 351 P C 0.996 178.301 177.300 0.007 0.000 1.203 351 P CA 0.881 63.990 63.100 0.016 0.000 0.767 351 P CB 0.888 32.555 31.700 -0.054 0.000 0.785 352 S N 1.742 117.465 115.700 0.038 0.000 2.503 352 S HA 0.145 4.615 4.470 -0.001 0.000 0.217 352 S C 0.814 175.407 174.600 -0.011 0.000 0.999 352 S CA 0.216 58.425 58.200 0.015 0.000 0.914 352 S CB -0.076 63.145 63.200 0.035 0.000 0.782 352 S HN 0.554 nan 8.310 nan 0.000 0.520 353 S N -0.711 114.993 115.700 0.006 0.000 2.683 353 S HA 0.698 5.167 4.470 -0.001 0.000 0.269 353 S C -2.213 172.399 174.600 0.020 0.000 1.165 353 S CA -0.149 58.054 58.200 0.006 0.000 0.840 353 S CB 0.918 64.132 63.200 0.024 0.000 1.169 353 S HN 1.176 nan 8.310 nan 0.000 0.490 354 A N 1.759 124.602 122.820 0.038 0.000 2.466 354 A HA 0.667 4.986 4.320 -0.001 0.000 0.284 354 A C -1.935 175.719 177.584 0.117 0.000 1.049 354 A CA -0.257 51.803 52.037 0.040 0.000 0.760 354 A CB 0.730 19.704 19.000 -0.043 0.000 1.274 354 A HN 1.039 nan 8.150 nan 0.000 0.412 355 Y N 2.624 122.934 120.300 0.016 0.000 2.361 355 Y HA 0.562 5.111 4.550 -0.001 0.000 0.337 355 Y C -0.877 175.065 175.900 0.070 0.000 0.965 355 Y CA -0.815 57.315 58.100 0.050 0.000 1.091 355 Y CB 1.952 40.471 38.460 0.097 0.000 1.182 355 Y HN 0.476 nan 8.280 nan 0.000 0.450 356 V N 7.796 127.395 119.914 -0.524 0.000 2.389 356 V HA 0.005 4.124 4.120 -0.001 0.000 0.264 356 V C -0.516 175.279 176.094 -0.499 0.000 1.049 356 V CA -0.493 61.586 62.300 -0.369 0.000 0.932 356 V CB -0.271 31.361 31.823 -0.317 0.000 1.011 356 V HN 0.725 nan 8.190 nan 0.000 0.475 357 Y N 5.407 125.598 120.300 -0.182 0.000 2.697 357 Y HA 0.113 4.663 4.550 -0.001 0.000 0.349 357 Y C 1.274 177.200 175.900 0.043 0.000 1.120 357 Y CA 0.062 58.188 58.100 0.043 0.000 1.468 357 Y CB 0.390 39.010 38.460 0.266 0.000 1.182 357 Y HN 0.597 nan 8.280 nan 0.000 0.525 358 K N 5.069 125.214 120.400 -0.426 0.000 2.444 358 K HA 0.226 4.545 4.320 -0.001 0.000 0.193 358 K C 1.256 177.621 176.600 -0.392 0.000 1.024 358 K CA 0.443 56.547 56.287 -0.304 0.000 1.077 358 K CB -0.043 32.325 32.500 -0.221 0.000 0.833 358 K HN 1.076 nan 8.250 nan 0.000 0.517 359 G N 0.669 108.932 108.800 -0.895 0.000 2.527 359 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.268 359 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.268 359 G C 0.255 174.978 174.900 -0.294 0.000 1.175 359 G CA -0.542 44.262 45.100 -0.494 0.000 0.962 359 G HN 0.697 nan 8.290 nan 0.000 0.560 360 G N -1.899 106.831 108.800 -0.117 0.000 2.359 360 G HA2 0.529 4.489 3.960 -0.001 0.000 0.303 360 G HA3 0.529 4.489 3.960 -0.001 0.000 0.303 360 G C 0.455 175.337 174.900 -0.030 0.000 1.293 360 G CA 0.471 45.522 45.100 -0.082 0.000 0.964 360 G HN 1.761 nan 8.290 nan 0.000 0.531 361 K N -0.500 119.885 120.400 -0.025 0.000 2.574 361 K HA 0.106 4.426 4.320 -0.001 0.000 0.193 361 K C 1.086 177.689 176.600 0.005 0.000 1.035 361 K CA 1.290 57.574 56.287 -0.006 0.000 0.982 361 K CB 0.191 32.688 32.500 -0.005 0.000 0.795 361 K HN 0.298 nan 8.250 nan 0.000 0.491 362 K N 0.668 121.073 120.400 0.009 0.000 2.564 362 K HA 0.242 4.561 4.320 -0.001 0.000 0.201 362 K C -0.541 176.085 176.600 0.042 0.000 1.086 362 K CA -0.249 56.052 56.287 0.024 0.000 1.062 362 K CB 1.302 33.815 32.500 0.021 0.000 0.849 362 K HN 0.189 nan 8.250 nan 0.000 0.529 363 A N 1.565 124.418 122.820 0.056 0.000 2.624 363 A HA -0.035 4.284 4.320 -0.001 0.000 0.231 363 A C 0.361 177.963 177.584 0.030 0.000 1.034 363 A CA 0.355 52.468 52.037 0.127 0.000 0.754 363 A CB -0.323 18.761 19.000 0.141 0.000 0.953 363 A HN 0.337 nan 8.150 nan 0.000 0.509 364 I N 1.937 122.440 120.570 -0.111 0.000 2.556 364 I HA 0.046 4.216 4.170 -0.001 0.000 0.284 364 I C 0.890 176.789 176.117 -0.364 0.000 1.114 364 I CA 0.036 60.947 61.300 -0.648 0.000 1.418 364 I CB 0.507 37.544 38.000 -1.605 0.000 1.394 364 I HN 0.633 nan 8.210 nan 0.000 0.552 365 T N 5.511 119.907 114.554 -0.263 0.000 2.831 365 T HA 0.161 4.511 4.350 -0.001 0.000 0.291 365 T C 1.150 175.887 174.700 0.063 0.000 0.981 365 T CA 0.933 63.014 62.100 -0.031 0.000 1.174 365 T CB 0.445 69.342 68.868 0.047 0.000 0.929 365 T HN 1.100 nan 8.240 nan 0.000 0.532 366 G N 2.683 111.568 108.800 0.141 0.000 2.159 366 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.256 366 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.256 366 G C 0.442 175.520 174.900 0.298 0.000 0.977 366 G CA -0.211 45.006 45.100 0.196 0.000 0.652 366 G HN 0.754 nan 8.290 nan 0.000 0.531 367 W N 1.426 122.693 121.300 -0.056 0.000 3.316 367 W HA 0.522 5.181 4.660 -0.001 0.000 0.327 367 W C 0.703 177.273 176.519 0.086 0.000 1.232 367 W CA -0.581 56.707 57.345 -0.096 0.000 1.805 367 W CB 0.175 29.389 29.460 -0.411 0.000 1.090 367 W HN 0.297 nan 8.180 nan 0.000 0.654 368 E N 1.563 121.934 120.200 0.285 0.000 2.415 368 E HA -0.030 4.319 4.350 -0.001 0.000 0.263 368 E C 0.718 177.389 176.600 0.118 0.000 0.995 368 E CA 0.602 57.136 56.400 0.222 0.000 0.915 368 E CB -0.137 29.643 29.700 0.133 0.000 0.951 368 E HN 0.029 nan 8.360 nan 0.000 0.449 369 N N 0.825 119.596 118.700 0.119 0.000 2.758 369 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 369 N C -0.682 174.831 175.510 0.005 0.000 1.076 369 N CA 1.273 54.285 53.050 -0.062 0.000 0.696 369 N CB -2.016 36.186 38.487 -0.475 0.000 0.979 369 N HN 0.653 nan 8.380 nan 0.000 0.550 370 T N -2.417 112.217 114.554 0.134 0.000 2.944 370 T HA 0.702 5.051 4.350 -0.001 0.000 0.284 370 T C 0.100 174.851 174.700 0.086 0.000 1.010 370 T CA -1.001 61.113 62.100 0.024 0.000 1.025 370 T CB 2.660 71.427 68.868 -0.168 0.000 1.079 370 T HN 0.158 nan 8.240 nan 0.000 0.516 371 L N 1.737 122.963 121.223 0.005 0.000 2.372 371 L HA 0.523 4.863 4.340 -0.001 0.000 0.274 371 L C -1.126 175.749 176.870 0.008 0.000 0.988 371 L CA -0.859 53.996 54.840 0.026 0.000 0.833 371 L CB 1.048 43.112 42.059 0.008 0.000 1.236 371 L HN 0.690 nan 8.230 nan 0.000 0.410 372 L N 6.204 127.483 121.223 0.093 0.000 2.278 372 L HA 0.474 4.814 4.340 -0.001 0.000 0.287 372 L C -0.607 176.326 176.870 0.106 0.000 1.072 372 L CA -0.692 54.201 54.840 0.088 0.000 0.819 372 L CB 1.130 43.308 42.059 0.199 0.000 1.176 372 L HN 0.312 nan 8.230 nan 0.000 0.435 373 V N 5.082 125.049 119.914 0.089 0.000 2.304 373 V HA 0.291 4.410 4.120 -0.001 0.000 0.278 373 V C -2.161 174.021 176.094 0.146 0.000 1.018 373 V CA -1.804 60.562 62.300 0.110 0.000 0.814 373 V CB 1.349 33.227 31.823 0.092 0.000 1.021 373 V HN 0.573 nan 8.190 nan 0.000 0.440 374 P HA 0.161 nan 4.420 nan 0.000 0.271 374 P C -0.272 177.125 177.300 0.162 0.000 1.220 374 P CA 0.246 63.408 63.100 0.103 0.000 0.768 374 P CB 0.916 32.686 31.700 0.116 0.000 0.848 375 S N 2.918 118.729 115.700 0.184 0.000 2.462 375 S HA 0.331 4.800 4.470 -0.001 0.000 0.294 375 S C 1.109 175.812 174.600 0.172 0.000 1.144 375 S CA -0.686 57.633 58.200 0.199 0.000 1.088 375 S CB -0.018 63.307 63.200 0.209 0.000 1.009 375 S HN 0.265 nan 8.310 nan 0.000 0.484 376 L N 4.807 126.102 121.223 0.120 0.000 2.034 376 L HA 0.086 4.425 4.340 -0.001 0.000 0.203 376 L C 2.404 179.300 176.870 0.042 0.000 1.074 376 L CA 1.119 56.007 54.840 0.080 0.000 0.748 376 L CB -0.418 41.686 42.059 0.074 0.000 0.905 376 L HN 0.735 nan 8.230 nan 0.000 0.439 377 K N -0.752 119.675 120.400 0.044 0.000 2.459 377 K HA 0.014 4.333 4.320 -0.001 0.000 0.193 377 K C 1.665 178.211 176.600 -0.091 0.000 1.030 377 K CA 0.534 56.816 56.287 -0.008 0.000 1.026 377 K CB 0.227 32.741 32.500 0.024 0.000 0.809 377 K HN 0.091 nan 8.250 nan 0.000 0.504 378 R N 0.176 120.610 120.500 -0.110 0.000 2.335 378 R HA 0.136 4.476 4.340 -0.001 0.000 0.210 378 R C 0.582 176.774 176.300 -0.180 0.000 0.892 378 R CA 0.675 56.593 56.100 -0.304 0.000 1.048 378 R CB 0.473 30.441 30.300 -0.553 0.000 1.067 378 R HN 0.443 nan 8.270 nan 0.000 0.524 379 G N 2.065 110.856 108.800 -0.015 0.000 2.314 379 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.292 379 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.292 379 G C 0.091 175.176 174.900 0.308 0.000 1.059 379 G CA 0.632 45.803 45.100 0.119 0.000 0.982 379 G HN 0.306 nan 8.290 nan 0.000 0.505 380 V N -2.990 117.042 119.914 0.197 0.000 3.188 380 V HA 0.848 4.967 4.120 -0.001 0.000 0.305 380 V C 0.026 175.911 176.094 -0.348 0.000 1.232 380 V CA -1.829 60.386 62.300 -0.141 0.000 1.043 380 V CB 2.200 33.809 31.823 -0.357 0.000 1.068 380 V HN 0.365 nan 8.190 nan 0.000 0.439 381 I N 2.110 122.401 120.570 -0.465 0.000 2.405 381 I HA 0.423 4.593 4.170 -0.001 0.000 0.280 381 I C -0.796 175.136 176.117 -0.307 0.000 1.027 381 I CA -0.146 60.958 61.300 -0.326 0.000 1.161 381 I CB 1.053 38.927 38.000 -0.210 0.000 1.300 381 I HN 0.535 nan 8.210 nan 0.000 0.463 382 F N 5.434 125.324 119.950 -0.101 0.000 2.538 382 F HA 0.225 4.752 4.527 -0.001 0.000 0.371 382 F C 1.069 176.759 175.800 -0.183 0.000 1.087 382 F CA 0.007 57.942 58.000 -0.108 0.000 1.250 382 F CB 0.470 39.441 39.000 -0.048 0.000 1.110 382 F HN 0.365 nan 8.300 nan 0.000 0.570 383 R N 5.846 126.301 120.500 -0.075 0.000 2.275 383 R HA 0.452 4.791 4.340 -0.001 0.000 0.326 383 R C -1.230 174.956 176.300 -0.189 0.000 0.973 383 R CA -0.451 55.475 56.100 -0.290 0.000 0.854 383 R CB 0.484 30.389 30.300 -0.659 0.000 1.156 383 R HN 0.700 nan 8.270 nan 0.000 0.487 384 I N 4.206 124.693 120.570 -0.137 0.000 2.330 384 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 384 I C 0.237 176.292 176.117 -0.104 0.000 1.001 384 I CA -0.652 60.590 61.300 -0.095 0.000 1.193 384 I CB 1.672 39.630 38.000 -0.070 0.000 1.345 384 I HN 0.241 nan 8.210 nan 0.000 0.461 385 K N 6.173 126.521 120.400 -0.087 0.000 2.205 385 K HA 0.655 4.974 4.320 -0.001 0.000 0.279 385 K C -1.224 175.311 176.600 -0.109 0.000 1.027 385 K CA -0.265 55.981 56.287 -0.068 0.000 0.932 385 K CB 0.883 33.388 32.500 0.008 0.000 1.032 385 K HN 0.423 nan 8.250 nan 0.000 0.466 386 L N 2.388 123.483 121.223 -0.214 0.000 2.283 386 L HA 0.365 4.704 4.340 -0.001 0.000 0.259 386 L C -0.290 176.193 176.870 -0.645 0.000 1.027 386 L CA -0.737 53.856 54.840 -0.411 0.000 0.828 386 L CB 1.473 43.369 42.059 -0.272 0.000 1.380 386 L HN 0.836 nan 8.230 nan 0.000 0.425 387 D N -0.349 119.562 120.400 -0.815 0.000 2.377 387 D HA 0.114 4.753 4.640 -0.001 0.000 0.245 387 D C -2.140 173.883 176.300 -0.461 0.000 1.196 387 D CA -1.363 52.253 54.000 -0.640 0.000 0.962 387 D CB 0.871 41.368 40.800 -0.505 0.000 1.127 387 D HN 0.222 nan 8.370 nan 0.000 0.471 388 P HA -0.121 nan 4.420 nan 0.000 0.220 388 P C 1.246 178.415 177.300 -0.217 0.000 1.144 388 P CA 1.899 64.856 63.100 -0.240 0.000 0.800 388 P CB -0.088 31.565 31.700 -0.079 0.000 0.772 389 T N -6.966 107.495 114.554 -0.154 0.000 3.086 389 T HA 0.016 4.366 4.350 -0.001 0.000 0.250 389 T C 0.290 175.051 174.700 0.101 0.000 1.074 389 T CA -0.356 61.743 62.100 -0.002 0.000 0.988 389 T CB -1.039 67.832 68.868 0.004 0.000 0.988 389 T HN 0.033 nan 8.240 nan 0.000 0.530 390 Y N 1.014 121.263 120.300 -0.085 0.000 3.234 390 Y HA -0.247 4.303 4.550 -0.001 0.000 0.207 390 Y C 1.547 177.394 175.900 -0.088 0.000 1.316 390 Y CA 0.404 58.447 58.100 -0.095 0.000 1.309 390 Y CB -2.653 35.765 38.460 -0.070 0.000 1.408 390 Y HN 0.311 nan 8.280 nan 0.000 0.544 391 S N -2.081 113.605 115.700 -0.023 0.000 2.499 391 S HA 0.123 4.593 4.470 -0.001 0.000 0.225 391 S C 0.887 175.456 174.600 -0.052 0.000 1.050 391 S CA 0.824 59.011 58.200 -0.022 0.000 0.928 391 S CB 0.971 64.154 63.200 -0.028 0.000 0.803 391 S HN 0.528 nan 8.310 nan 0.000 0.506 392 T N 1.926 116.405 114.554 -0.126 0.000 2.883 392 T HA 0.503 4.853 4.350 -0.001 0.000 0.296 392 T C -0.932 173.639 174.700 -0.216 0.000 1.117 392 T CA -0.581 61.440 62.100 -0.131 0.000 1.006 392 T CB 1.659 70.461 68.868 -0.110 0.000 1.191 392 T HN 0.212 nan 8.240 nan 0.000 0.508 393 T N 1.430 115.907 114.554 -0.129 0.000 2.909 393 T HA 0.604 4.954 4.350 -0.001 0.000 0.286 393 T C -1.087 173.578 174.700 -0.058 0.000 1.002 393 T CA -0.493 61.534 62.100 -0.120 0.000 1.074 393 T CB 0.445 69.287 68.868 -0.043 0.000 0.984 393 T HN 0.438 nan 8.240 nan 0.000 0.495 394 Y N 2.025 122.299 120.300 -0.043 0.000 2.331 394 Y HA 0.372 4.922 4.550 -0.001 0.000 0.338 394 Y C 1.082 176.960 175.900 -0.038 0.000 0.992 394 Y CA -0.962 57.114 58.100 -0.040 0.000 1.121 394 Y CB 0.145 38.575 38.460 -0.050 0.000 1.184 394 Y HN 0.907 nan 8.280 nan 0.000 0.469 395 D N 0.500 120.984 120.400 0.140 0.000 3.395 395 D HA -0.234 4.405 4.640 -0.001 0.000 0.238 395 D C -0.912 175.413 176.300 0.043 0.000 1.741 395 D CA 1.073 55.109 54.000 0.061 0.000 1.135 395 D CB -0.177 40.644 40.800 0.034 0.000 0.767 395 D HN 0.455 nan 8.370 nan 0.000 0.934 396 D N -0.110 120.305 120.400 0.025 0.000 2.487 396 D HA 0.586 5.225 4.640 -0.001 0.000 0.262 396 D C -0.225 176.079 176.300 0.008 0.000 1.130 396 D CA -0.284 53.728 54.000 0.020 0.000 1.038 396 D CB 0.404 41.224 40.800 0.032 0.000 1.142 396 D HN 0.514 nan 8.370 nan 0.000 0.575 397 A N 0.384 123.201 122.820 -0.005 0.000 2.347 397 A HA 0.425 4.745 4.320 -0.001 0.000 0.287 397 A C -0.138 177.588 177.584 0.236 0.000 1.199 397 A CA -0.516 51.533 52.037 0.020 0.000 0.851 397 A CB -0.117 18.717 19.000 -0.277 0.000 1.118 397 A HN 0.277 nan 8.150 nan 0.000 0.525 398 V N 6.320 126.338 119.914 0.174 0.000 2.406 398 V HA 0.294 4.414 4.120 -0.001 0.000 0.272 398 V C -1.962 174.162 176.094 0.050 0.000 1.043 398 V CA -1.523 60.833 62.300 0.094 0.000 0.915 398 V CB 1.099 32.893 31.823 -0.049 0.000 0.988 398 V HN 0.820 nan 8.190 nan 0.000 0.466 399 P HA 0.321 nan 4.420 nan 0.000 0.276 399 P C -0.842 176.249 177.300 -0.348 0.000 1.230 399 P CA -0.072 62.819 63.100 -0.347 0.000 0.776 399 P CB 0.884 32.474 31.700 -0.183 0.000 0.888 400 M N 1.917 121.221 119.600 -0.494 0.000 2.593 400 M HA 0.398 4.877 4.480 -0.001 0.000 0.290 400 M C -0.163 175.741 176.300 -0.660 0.000 1.244 400 M CA -0.732 54.127 55.300 -0.735 0.000 0.857 400 M CB 1.649 33.549 32.600 -1.168 0.000 1.738 400 M HN 0.165 nan 8.290 nan 0.000 0.461 401 F N -0.677 119.042 119.950 -0.385 0.000 3.027 401 F HA -0.222 4.305 4.527 -0.001 0.000 0.276 401 F C 0.435 176.171 175.800 -0.106 0.000 0.967 401 F CA 0.106 57.868 58.000 -0.397 0.000 0.929 401 F CB -1.439 37.023 39.000 -0.896 0.000 0.873 401 F HN 0.506 nan 8.300 nan 0.000 0.787 402 K N 2.358 122.788 120.400 0.050 0.000 2.489 402 K HA 0.427 4.747 4.320 -0.001 0.000 0.278 402 K C 0.163 176.866 176.600 0.171 0.000 1.000 402 K CA 0.806 57.159 56.287 0.110 0.000 1.012 402 K CB 0.748 33.290 32.500 0.069 0.000 0.903 402 K HN 0.515 nan 8.250 nan 0.000 0.485 403 S N 1.754 117.553 115.700 0.166 0.000 2.611 403 S HA 0.233 4.702 4.470 -0.001 0.000 0.270 403 S C -1.127 173.487 174.600 0.023 0.000 1.131 403 S CA -1.180 57.087 58.200 0.112 0.000 0.826 403 S CB 0.215 63.512 63.200 0.163 0.000 1.095 403 S HN 0.632 nan 8.310 nan 0.000 0.461 404 N N 1.077 119.773 118.700 -0.008 0.000 3.178 404 N HA 0.303 5.043 4.740 -0.001 0.000 0.300 404 N C -0.872 174.580 175.510 -0.096 0.000 1.242 404 N CA -0.063 52.959 53.050 -0.045 0.000 1.192 404 N CB -0.259 38.210 38.487 -0.030 0.000 1.463 404 N HN 0.460 nan 8.380 nan 0.000 0.539 405 N N -0.036 118.560 118.700 -0.173 0.000 2.329 405 N HA 0.303 5.042 4.740 -0.001 0.000 0.282 405 N C -1.047 174.261 175.510 -0.337 0.000 1.198 405 N CA -0.784 52.087 53.050 -0.299 0.000 0.790 405 N CB 1.837 40.029 38.487 -0.491 0.000 1.579 405 N HN 0.101 nan 8.380 nan 0.000 0.475 406 R N 2.008 122.358 120.500 -0.250 0.000 2.391 406 R HA 0.217 4.557 4.340 -0.001 0.000 0.310 406 R C -0.944 175.278 176.300 -0.129 0.000 1.174 406 R CA -0.416 55.602 56.100 -0.136 0.000 1.118 406 R CB 0.041 30.310 30.300 -0.052 0.000 1.134 406 R HN 0.482 nan 8.270 nan 0.000 0.524 407 Y N 1.652 121.964 120.300 0.021 0.000 2.650 407 Y HA -0.108 4.442 4.550 -0.001 0.000 0.331 407 Y C 1.655 177.565 175.900 0.016 0.000 1.165 407 Y CA 0.146 58.264 58.100 0.030 0.000 1.473 407 Y CB 0.414 38.898 38.460 0.039 0.000 1.224 407 Y HN 0.427 nan 8.280 nan 0.000 0.533 408 R N 1.162 121.747 120.500 0.143 0.000 2.142 408 R HA 0.150 4.490 4.340 -0.001 0.000 0.204 408 R C -0.705 175.602 176.300 0.012 0.000 1.059 408 R CA 1.037 57.159 56.100 0.037 0.000 1.055 408 R CB 0.412 30.707 30.300 -0.008 0.000 0.976 408 R HN 0.712 nan 8.270 nan 0.000 0.483 409 D N -1.574 118.863 120.400 0.061 0.000 2.615 409 D HA 0.423 5.062 4.640 -0.001 0.000 0.267 409 D C -1.919 174.425 176.300 0.073 0.000 1.236 409 D CA -0.400 53.627 54.000 0.045 0.000 0.839 409 D CB 2.222 43.035 40.800 0.020 0.000 1.380 409 D HN -0.122 nan 8.370 nan 0.000 0.433 410 V N 1.874 121.804 119.914 0.027 0.000 3.000 410 V HA 0.717 4.836 4.120 -0.001 0.000 0.300 410 V C -1.202 174.700 176.094 -0.320 0.000 1.251 410 V CA -0.494 61.784 62.300 -0.037 0.000 0.972 410 V CB 1.583 33.407 31.823 0.001 0.000 1.065 410 V HN 0.637 nan 8.190 nan 0.000 0.431 411 I N 3.346 123.697 120.570 -0.366 0.000 3.279 411 I HA 1.063 5.233 4.170 -0.001 0.000 0.315 411 I C -0.593 175.353 176.117 -0.286 0.000 1.187 411 I CA -0.930 59.878 61.300 -0.820 0.000 0.953 411 I CB 2.204 40.072 38.000 -0.220 0.000 1.279 411 I HN 0.855 nan 8.210 nan 0.000 0.465 412 A N 1.521 124.293 122.820 -0.081 0.000 2.401 412 A HA 0.765 5.085 4.320 -0.001 0.000 0.310 412 A C -0.208 177.412 177.584 0.059 0.000 1.075 412 A CA -0.366 51.794 52.037 0.204 0.000 0.746 412 A CB 1.385 20.653 19.000 0.447 0.000 1.277 412 A HN 0.979 nan 8.150 nan 0.000 0.425 413 S N 1.900 117.588 115.700 -0.021 0.000 2.584 413 S HA 0.295 4.764 4.470 -0.001 0.000 0.270 413 S C -1.822 172.479 174.600 -0.498 0.000 1.346 413 S CA -0.441 57.453 58.200 -0.510 0.000 1.018 413 S CB 0.208 63.278 63.200 -0.216 0.000 0.899 413 S HN 0.438 nan 8.310 nan 0.000 0.542 414 P HA -0.104 nan 4.420 nan 0.000 0.216 414 P C 0.665 177.830 177.300 -0.225 0.000 1.153 414 P CA 1.290 64.134 63.100 -0.427 0.000 0.858 414 P CB -0.072 31.398 31.700 -0.383 0.000 0.789 415 D N -1.832 118.464 120.400 -0.172 0.000 2.219 415 D HA -0.000 4.639 4.640 -0.001 0.000 0.205 415 D C 1.706 177.974 176.300 -0.052 0.000 0.970 415 D CA 1.652 55.604 54.000 -0.080 0.000 0.851 415 D CB -0.665 40.113 40.800 -0.036 0.000 0.943 415 D HN 0.218 nan 8.370 nan 0.000 0.488 416 G N 0.913 109.684 108.800 -0.048 0.000 2.157 416 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.248 416 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.248 416 G C 0.736 175.732 174.900 0.160 0.000 0.979 416 G CA 0.615 45.753 45.100 0.063 0.000 0.650 416 G HN 0.551 nan 8.290 nan 0.000 0.529 417 N N -1.037 117.708 118.700 0.075 0.000 2.336 417 N HA 0.378 5.117 4.740 -0.001 0.000 0.189 417 N C 0.274 175.836 175.510 0.087 0.000 1.113 417 N CA 0.489 53.577 53.050 0.063 0.000 0.858 417 N CB 0.757 39.274 38.487 0.049 0.000 0.970 417 N HN 0.355 nan 8.380 nan 0.000 0.471 418 V N 1.131 121.089 119.914 0.072 0.000 2.789 418 V HA 0.406 4.526 4.120 -0.001 0.000 0.311 418 V C -0.604 175.460 176.094 -0.050 0.000 1.073 418 V CA -0.918 61.381 62.300 -0.001 0.000 0.921 418 V CB 2.179 33.909 31.823 -0.155 0.000 1.009 418 V HN 0.124 nan 8.190 nan 0.000 0.426 419 L N 3.913 125.098 121.223 -0.064 0.000 2.329 419 L HA 0.602 4.941 4.340 -0.001 0.000 0.279 419 L C -1.389 175.339 176.870 -0.237 0.000 1.014 419 L CA -0.602 54.215 54.840 -0.039 0.000 0.814 419 L CB 1.524 43.623 42.059 0.067 0.000 1.257 419 L HN 0.559 nan 8.230 nan 0.000 0.424 420 Y N 2.399 122.751 120.300 0.086 0.000 2.328 420 Y HA 0.531 5.081 4.550 -0.001 0.000 0.337 420 Y C 0.145 176.077 175.900 0.053 0.000 0.966 420 Y CA -0.898 57.243 58.100 0.069 0.000 1.136 420 Y CB 2.008 40.544 38.460 0.126 0.000 1.170 420 Y HN 0.334 nan 8.280 nan 0.000 0.470 421 V N 2.660 122.687 119.914 0.188 0.000 2.960 421 V HA 0.742 4.862 4.120 -0.001 0.000 0.315 421 V C -1.158 175.041 176.094 0.174 0.000 1.087 421 V CA -1.161 61.255 62.300 0.193 0.000 0.982 421 V CB 2.129 34.124 31.823 0.286 0.000 1.039 421 V HN 0.662 nan 8.190 nan 0.000 0.437 422 L N 3.193 124.513 121.223 0.162 0.000 2.346 422 L HA 0.800 5.139 4.340 -0.001 0.000 0.276 422 L C 0.215 177.143 176.870 0.095 0.000 1.006 422 L CA -0.376 54.527 54.840 0.105 0.000 0.817 422 L CB 2.321 44.425 42.059 0.074 0.000 1.272 422 L HN 1.021 nan 8.230 nan 0.000 0.421 423 T N -2.792 111.778 114.554 0.027 0.000 2.932 423 T HA 0.456 4.806 4.350 -0.001 0.000 0.289 423 T C -0.560 174.120 174.700 -0.033 0.000 1.039 423 T CA -1.027 61.045 62.100 -0.047 0.000 1.024 423 T CB 1.977 70.762 68.868 -0.138 0.000 1.090 423 T HN 0.252 nan 8.240 nan 0.000 0.496 424 D N 1.300 121.675 120.400 -0.042 0.000 2.372 424 D HA 0.277 4.917 4.640 -0.001 0.000 0.243 424 D C 1.271 177.556 176.300 -0.024 0.000 1.121 424 D CA -0.155 53.835 54.000 -0.016 0.000 0.898 424 D CB 1.168 41.964 40.800 -0.007 0.000 1.202 424 D HN 0.630 nan 8.370 nan 0.000 0.428 425 T N 0.259 114.806 114.554 -0.010 0.000 2.737 425 T HA 0.124 4.474 4.350 -0.001 0.000 0.265 425 T C 0.658 175.348 174.700 -0.018 0.000 1.038 425 T CA 1.121 63.212 62.100 -0.015 0.000 1.144 425 T CB 0.145 69.008 68.868 -0.010 0.000 0.866 425 T HN 0.521 nan 8.240 nan 0.000 0.434 426 A N -0.666 122.148 122.820 -0.011 0.000 2.527 426 A HA 0.814 5.133 4.320 -0.001 0.000 0.293 426 A C 0.006 177.589 177.584 -0.002 0.000 1.117 426 A CA -0.106 51.925 52.037 -0.010 0.000 0.723 426 A CB 1.476 20.471 19.000 -0.007 0.000 1.313 426 A HN 0.735 nan 8.150 nan 0.000 0.411 427 G N -0.198 108.602 108.800 0.001 0.000 2.369 427 G HA2 0.249 4.208 3.960 -0.001 0.000 0.307 427 G HA3 0.249 4.208 3.960 -0.001 0.000 0.307 427 G C -1.395 173.513 174.900 0.013 0.000 1.327 427 G CA -0.723 44.387 45.100 0.018 0.000 0.963 427 G HN 0.913 nan 8.290 nan 0.000 0.590 428 N N -1.412 117.312 118.700 0.040 0.000 2.487 428 N HA 0.662 5.401 4.740 -0.001 0.000 0.292 428 N C -0.908 174.580 175.510 -0.037 0.000 1.108 428 N CA -0.563 52.486 53.050 -0.003 0.000 0.956 428 N CB 2.668 41.157 38.487 0.002 0.000 1.176 428 N HN 0.584 nan 8.380 nan 0.000 0.484 429 V N 1.128 120.996 119.914 -0.077 0.000 3.012 429 V HA 0.202 4.322 4.120 -0.001 0.000 0.307 429 V C -1.264 174.765 176.094 -0.108 0.000 1.166 429 V CA -0.648 61.599 62.300 -0.089 0.000 0.974 429 V CB 2.190 33.967 31.823 -0.077 0.000 1.040 429 V HN 0.676 nan 8.190 nan 0.000 0.428 430 Q N 3.771 123.497 119.800 -0.122 0.000 2.286 430 Q HA 0.359 4.699 4.340 -0.001 0.000 0.257 430 Q C -0.219 175.735 176.000 -0.077 0.000 0.941 430 Q CA -0.088 55.646 55.803 -0.116 0.000 0.912 430 Q CB 1.075 29.726 28.738 -0.146 0.000 1.192 430 Q HN 0.702 nan 8.270 nan 0.000 0.410 431 K N 2.281 122.650 120.400 -0.051 0.000 2.117 431 K HA 0.031 4.350 4.320 -0.001 0.000 0.240 431 K C 0.224 176.825 176.600 0.001 0.000 1.031 431 K CA -0.405 55.868 56.287 -0.023 0.000 0.909 431 K CB 0.696 33.184 32.500 -0.020 0.000 1.097 431 K HN 0.612 nan 8.250 nan 0.000 0.492 432 D N 0.730 121.140 120.400 0.018 0.000 2.182 432 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 432 D C 0.934 177.260 176.300 0.044 0.000 0.986 432 D CA 1.302 55.327 54.000 0.041 0.000 0.847 432 D CB -0.002 40.821 40.800 0.039 0.000 0.942 432 D HN 0.627 nan 8.370 nan 0.000 0.467 433 D N -1.346 119.070 120.400 0.027 0.000 2.340 433 D HA 0.036 4.675 4.640 -0.001 0.000 0.220 433 D C 1.448 177.764 176.300 0.027 0.000 1.039 433 D CA 0.941 54.956 54.000 0.026 0.000 0.866 433 D CB 0.403 41.212 40.800 0.014 0.000 0.913 433 D HN 0.265 nan 8.370 nan 0.000 0.523 434 G N 0.793 109.609 108.800 0.026 0.000 2.234 434 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.235 434 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.235 434 G C 0.484 175.377 174.900 -0.013 0.000 0.997 434 G CA 0.379 45.493 45.100 0.024 0.000 0.623 434 G HN 0.730 nan 8.290 nan 0.000 0.514 435 S N -0.238 115.449 115.700 -0.022 0.000 2.655 435 S HA 0.772 5.241 4.470 -0.001 0.000 0.265 435 S C 0.446 175.007 174.600 -0.066 0.000 1.240 435 S CA -0.039 58.136 58.200 -0.043 0.000 0.986 435 S CB 1.952 65.133 63.200 -0.031 0.000 0.985 435 S HN 1.639 nan 8.310 nan 0.000 0.562 436 V N -0.520 119.342 119.914 -0.085 0.000 2.612 436 V HA 0.881 5.001 4.120 -0.001 0.000 0.301 436 V C 0.245 176.295 176.094 -0.073 0.000 1.046 436 V CA -0.421 61.816 62.300 -0.104 0.000 0.946 436 V CB 0.670 32.397 31.823 -0.160 0.000 1.003 436 V HN 1.213 nan 8.190 nan 0.000 0.459 437 T N -0.207 114.305 114.554 -0.070 0.000 2.883 437 T HA 0.564 4.914 4.350 -0.001 0.000 0.296 437 T C -0.095 174.577 174.700 -0.047 0.000 1.117 437 T CA -0.208 61.862 62.100 -0.050 0.000 1.006 437 T CB 2.005 70.849 68.868 -0.041 0.000 1.191 437 T HN 0.843 nan 8.240 nan 0.000 0.508 438 N N -1.376 117.304 118.700 -0.034 0.000 2.159 438 N HA 0.156 4.896 4.740 -0.001 0.000 0.217 438 N C -0.225 175.269 175.510 -0.026 0.000 1.223 438 N CA -0.397 52.637 53.050 -0.026 0.000 0.896 438 N CB 0.322 38.800 38.487 -0.016 0.000 1.064 438 N HN 0.571 nan 8.380 nan 0.000 0.518 439 T N 2.422 116.959 114.554 -0.027 0.000 2.987 439 T HA 0.268 4.617 4.350 -0.001 0.000 0.288 439 T C 0.060 174.741 174.700 -0.032 0.000 0.981 439 T CA -0.309 61.776 62.100 -0.025 0.000 1.031 439 T CB -0.229 68.626 68.868 -0.020 0.000 0.976 439 T HN 0.163 nan 8.240 nan 0.000 0.612 440 L N 2.916 124.117 121.223 -0.036 0.000 2.290 440 L HA 0.304 4.644 4.340 -0.001 0.000 0.284 440 L C 1.899 178.743 176.870 -0.043 0.000 1.078 440 L CA -0.525 54.285 54.840 -0.050 0.000 0.815 440 L CB 0.779 42.803 42.059 -0.059 0.000 1.162 440 L HN 0.579 nan 8.230 nan 0.000 0.435 441 E N 3.224 123.397 120.200 -0.044 0.000 2.058 441 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 441 E C -0.017 176.564 176.600 -0.032 0.000 0.997 441 E CA 1.545 57.928 56.400 -0.028 0.000 0.801 441 E CB 0.236 29.927 29.700 -0.013 0.000 0.746 441 E HN 0.740 nan 8.360 nan 0.000 0.450 442 N N 1.233 119.903 118.700 -0.050 0.000 2.841 442 N HA 0.264 5.003 4.740 -0.001 0.000 0.257 442 N C -2.753 172.724 175.510 -0.056 0.000 1.396 442 N CA -1.350 51.671 53.050 -0.048 0.000 0.823 442 N CB 1.776 40.234 38.487 -0.047 0.000 1.162 442 N HN 0.032 nan 8.380 nan 0.000 0.503 443 P HA 0.108 nan 4.420 nan 0.000 0.267 443 P C 0.819 178.099 177.300 -0.033 0.000 1.205 443 P CA 0.354 63.430 63.100 -0.040 0.000 0.765 443 P CB 0.570 32.251 31.700 -0.031 0.000 0.828 444 G N 2.343 111.126 108.800 -0.029 0.000 2.412 444 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.297 444 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.297 444 G C 0.037 174.927 174.900 -0.017 0.000 0.965 444 G CA 0.022 45.111 45.100 -0.018 0.000 1.134 444 G HN 0.509 nan 8.290 nan 0.000 0.511 445 S N -0.995 114.693 115.700 -0.019 0.000 2.621 445 S HA 0.706 5.175 4.470 -0.001 0.000 0.302 445 S C -0.197 174.405 174.600 0.004 0.000 1.093 445 S CA -0.726 57.464 58.200 -0.017 0.000 1.017 445 S CB 1.998 65.179 63.200 -0.032 0.000 1.077 445 S HN 0.925 nan 8.310 nan 0.000 0.517 446 L N 3.035 124.261 121.223 0.005 0.000 2.313 446 L HA 0.587 4.926 4.340 -0.001 0.000 0.273 446 L C -1.380 175.498 176.870 0.013 0.000 1.028 446 L CA -0.082 54.779 54.840 0.036 0.000 0.871 446 L CB -0.246 41.836 42.059 0.039 0.000 1.242 446 L HN 0.555 nan 8.230 nan 0.000 0.434 447 I N 4.661 125.212 120.570 -0.031 0.000 2.392 447 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 447 I C -0.058 175.873 176.117 -0.311 0.000 0.985 447 I CA -0.666 60.495 61.300 -0.231 0.000 1.221 447 I CB 1.452 39.213 38.000 -0.399 0.000 1.366 447 I HN 0.571 nan 8.210 nan 0.000 0.467 448 K N 6.008 126.176 120.400 -0.386 0.000 2.235 448 K HA 0.524 4.843 4.320 -0.001 0.000 0.266 448 K C -1.683 174.585 176.600 -0.553 0.000 0.980 448 K CA -0.357 55.668 56.287 -0.436 0.000 0.849 448 K CB 1.136 33.484 32.500 -0.254 0.000 1.098 448 K HN 0.359 nan 8.250 nan 0.000 0.445 449 F N 2.036 121.824 119.950 -0.269 0.000 2.403 449 F HA 0.252 4.779 4.527 -0.001 0.000 0.355 449 F C -0.205 175.673 175.800 0.131 0.000 1.119 449 F CA -0.699 57.224 58.000 -0.128 0.000 1.007 449 F CB 2.293 40.981 39.000 -0.519 0.000 1.194 449 F HN 0.456 nan 8.300 nan 0.000 0.443 450 T N 2.963 117.712 114.554 0.325 0.000 2.829 450 T HA 0.210 4.560 4.350 -0.001 0.000 0.282 450 T C -0.929 173.835 174.700 0.107 0.000 0.990 450 T CA -0.420 61.800 62.100 0.200 0.000 1.028 450 T CB 0.846 69.751 68.868 0.060 0.000 0.951 450 T HN 0.361 nan 8.240 nan 0.000 0.460 451 Y N 2.805 122.921 120.300 -0.307 0.000 2.307 451 Y HA 0.396 4.945 4.550 -0.001 0.000 0.324 451 Y C 0.939 176.582 175.900 -0.428 0.000 1.238 451 Y CA -0.995 56.627 58.100 -0.795 0.000 1.280 451 Y CB 0.711 38.599 38.460 -0.953 0.000 1.248 451 Y HN 0.609 nan 8.280 nan 0.000 0.508 452 K N 0.000 119.616 120.400 -1.306 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 452 K CA 0.000 55.698 56.287 -0.982 0.000 0.838 452 K CB 0.000 31.761 32.500 -1.232 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543