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 1cq1_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVPLTPSQFA KAKSENFDKK VILSNLNKPH ALLWGPDNQI WLTERATGKI DATA SEQUENCE LRVNPESGSV KTVFQVPEIV NDADGQNGLL GFAFHPDFKN NPYIYISGTF DATA SEQUENCE KNPKXXXXXX 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 0.000 176.451 176.300 0.252 0.000 2.045 1 D CA 0.000 54.128 54.000 0.213 0.000 0.868 1 D CB 0.000 40.926 40.800 0.210 0.000 0.688 2 V N 1.814 121.786 119.914 0.096 0.000 2.509 2 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 2 V C -1.964 173.881 176.094 -0.414 0.000 1.047 2 V CA -1.273 60.993 62.300 -0.056 0.000 0.952 2 V CB 1.223 33.016 31.823 -0.050 0.000 0.988 2 V HN 0.410 nan 8.190 nan 0.000 0.469 3 P HA 0.134 nan 4.420 nan 0.000 0.266 3 P C -0.350 176.552 177.300 -0.664 0.000 1.195 3 P CA 0.034 62.406 63.100 -1.214 0.000 0.768 3 P CB 0.407 31.834 31.700 -0.456 0.000 0.838 4 L N 1.529 122.370 121.223 -0.637 0.000 2.453 4 L HA 0.311 4.651 4.340 -0.000 0.000 0.261 4 L C 1.319 178.087 176.870 -0.169 0.000 1.179 4 L CA -0.344 54.241 54.840 -0.426 0.000 0.813 4 L CB 0.337 41.909 42.059 -0.812 0.000 1.110 4 L HN 0.422 nan 8.230 nan 0.000 0.466 5 T N -2.296 112.188 114.554 -0.116 0.000 2.899 5 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 5 T C -1.973 172.823 174.700 0.160 0.000 1.004 5 T CA -1.849 60.274 62.100 0.037 0.000 1.043 5 T CB 1.424 70.296 68.868 0.007 0.000 1.013 5 T HN 0.326 nan 8.240 nan 0.000 0.518 6 P HA -0.119 nan 4.420 nan 0.000 0.217 6 P C 1.788 179.200 177.300 0.187 0.000 1.148 6 P CA 1.002 64.251 63.100 0.247 0.000 0.828 6 P CB -0.023 31.759 31.700 0.137 0.000 0.783 7 S N -1.016 114.746 115.700 0.104 0.000 2.387 7 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 7 S C 1.924 176.552 174.600 0.046 0.000 1.026 7 S CA 1.132 59.370 58.200 0.064 0.000 0.972 7 S CB -0.655 62.565 63.200 0.034 0.000 0.814 7 S HN 0.175 nan 8.310 nan 0.000 0.477 8 Q N -0.718 119.083 119.800 0.001 0.000 2.172 8 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 8 Q C 1.727 177.692 176.000 -0.059 0.000 0.964 8 Q CA 1.398 57.158 55.803 -0.072 0.000 0.855 8 Q CB -0.234 28.401 28.738 -0.173 0.000 0.918 8 Q HN 0.612 nan 8.270 nan 0.000 0.444 9 F N 0.687 120.658 119.950 0.035 0.000 2.084 9 F HA -0.179 4.348 4.527 -0.000 0.000 0.296 9 F C 2.487 178.293 175.800 0.009 0.000 1.111 9 F CA 0.750 58.767 58.000 0.028 0.000 1.224 9 F CB -0.315 38.715 39.000 0.050 0.000 0.991 9 F HN 0.074 nan 8.300 nan 0.000 0.471 10 A N 0.901 123.850 122.820 0.215 0.000 1.948 10 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 10 A C 2.021 179.653 177.584 0.080 0.000 1.177 10 A CA 2.264 54.373 52.037 0.121 0.000 0.636 10 A CB -0.909 18.146 19.000 0.092 0.000 0.815 10 A HN 0.549 nan 8.150 nan 0.000 0.449 11 K N -0.422 120.013 120.400 0.058 0.000 2.525 11 K HA 0.367 4.687 4.320 -0.000 0.000 0.192 11 K C 0.709 177.320 176.600 0.018 0.000 1.029 11 K CA 0.764 57.070 56.287 0.032 0.000 1.029 11 K CB -0.212 32.298 32.500 0.016 0.000 0.814 11 K HN 0.236 nan 8.250 nan 0.000 0.503 12 A N 2.078 124.910 122.820 0.020 0.000 3.091 12 A HA 0.154 4.474 4.320 -0.000 0.000 0.264 12 A C 0.425 177.986 177.584 -0.037 0.000 1.673 12 A CA -0.555 51.466 52.037 -0.027 0.000 1.362 12 A CB -0.043 18.934 19.000 -0.039 0.000 1.137 12 A HN 0.113 nan 8.150 nan 0.000 0.617 13 K N 0.299 120.694 120.400 -0.010 0.000 2.379 13 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 13 K C 0.374 176.979 176.600 0.008 0.000 1.031 13 K CA 0.463 56.765 56.287 0.025 0.000 1.037 13 K CB 0.015 32.552 32.500 0.062 0.000 0.824 13 K HN 0.570 nan 8.250 nan 0.000 0.516 14 S N 2.192 117.857 115.700 -0.058 0.000 3.667 14 S HA -0.083 4.387 4.470 -0.000 0.000 0.405 14 S C 0.560 175.263 174.600 0.172 0.000 0.913 14 S CA 0.377 58.556 58.200 -0.034 0.000 1.288 14 S CB -0.980 61.930 63.200 -0.483 0.000 0.905 14 S HN 0.314 nan 8.310 nan 0.000 0.550 15 E N 1.070 121.346 120.200 0.127 0.000 2.478 15 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 15 E C 1.480 178.147 176.600 0.113 0.000 1.046 15 E CA 0.652 57.126 56.400 0.122 0.000 0.870 15 E CB -0.246 29.495 29.700 0.068 0.000 0.818 15 E HN 0.949 nan 8.360 nan 0.000 0.527 16 N N -0.027 118.758 118.700 0.141 0.000 2.398 16 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 16 N C -0.234 175.196 175.510 -0.133 0.000 1.122 16 N CA 0.079 53.111 53.050 -0.030 0.000 0.866 16 N CB -0.210 38.257 38.487 -0.033 0.000 0.970 16 N HN -0.056 nan 8.380 nan 0.000 0.462 17 F N 0.439 120.487 119.950 0.165 0.000 2.532 17 F HA 0.369 4.896 4.527 -0.000 0.000 0.321 17 F C -0.032 175.904 175.800 0.228 0.000 1.089 17 F CA -1.180 56.975 58.000 0.259 0.000 0.926 17 F CB 1.498 40.796 39.000 0.497 0.000 1.168 17 F HN -0.217 nan 8.300 nan 0.000 0.459 18 D N 2.357 122.961 120.400 0.339 0.000 2.249 18 D HA 0.135 4.775 4.640 -0.000 0.000 0.246 18 D C -0.424 176.017 176.300 0.235 0.000 1.114 18 D CA -0.294 53.840 54.000 0.223 0.000 0.854 18 D CB 1.766 42.630 40.800 0.106 0.000 1.132 18 D HN 0.396 nan 8.370 nan 0.000 0.461 19 K N 2.422 122.929 120.400 0.179 0.000 2.183 19 K HA 0.264 4.584 4.320 -0.000 0.000 0.274 19 K C -0.603 175.948 176.600 -0.083 0.000 1.009 19 K CA -0.589 55.695 56.287 -0.005 0.000 0.888 19 K CB 1.033 33.589 32.500 0.094 0.000 1.078 19 K HN 0.225 nan 8.250 nan 0.000 0.459 20 K N 4.453 124.740 120.400 -0.187 0.000 2.578 20 K HA 0.184 4.504 4.320 -0.000 0.000 0.250 20 K C -1.369 175.146 176.600 -0.141 0.000 0.955 20 K CA -0.706 55.515 56.287 -0.110 0.000 0.825 20 K CB 1.728 34.196 32.500 -0.052 0.000 1.151 20 K HN 0.377 nan 8.250 nan 0.000 0.432 21 V N 6.934 126.789 119.914 -0.099 0.000 2.415 21 V HA 0.075 4.195 4.120 -0.000 0.000 0.267 21 V C 1.499 177.568 176.094 -0.042 0.000 1.042 21 V CA 0.127 62.379 62.300 -0.081 0.000 1.000 21 V CB 0.512 32.303 31.823 -0.055 0.000 1.015 21 V HN 0.810 nan 8.190 nan 0.000 0.478 22 I N 4.510 125.063 120.570 -0.028 0.000 2.400 22 I HA 0.080 4.250 4.170 -0.000 0.000 0.248 22 I C 0.559 176.667 176.117 -0.015 0.000 1.109 22 I CA 1.228 62.524 61.300 -0.006 0.000 1.425 22 I CB 0.184 38.200 38.000 0.025 0.000 1.094 22 I HN 0.396 nan 8.210 nan 0.000 0.425 23 L N -1.154 120.058 121.223 -0.017 0.000 2.424 23 L HA 0.463 4.803 4.340 -0.000 0.000 0.258 23 L C -0.926 175.932 176.870 -0.019 0.000 0.995 23 L CA -0.402 54.425 54.840 -0.021 0.000 0.821 23 L CB 2.392 44.436 42.059 -0.024 0.000 1.383 23 L HN -0.102 nan 8.230 nan 0.000 0.410 24 S N -0.132 115.557 115.700 -0.020 0.000 2.651 24 S HA 0.391 4.861 4.470 -0.000 0.000 0.279 24 S C -0.050 174.539 174.600 -0.018 0.000 1.148 24 S CA -0.666 57.524 58.200 -0.018 0.000 0.837 24 S CB 1.930 65.119 63.200 -0.018 0.000 1.138 24 S HN 0.811 nan 8.310 nan 0.000 0.478 25 N N 0.144 118.833 118.700 -0.017 0.000 2.725 25 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 25 N C -0.732 174.767 175.510 -0.019 0.000 1.103 25 N CA 0.074 53.114 53.050 -0.017 0.000 0.707 25 N CB -1.031 37.445 38.487 -0.018 0.000 1.043 25 N HN 0.497 nan 8.380 nan 0.000 0.553 26 L N 0.498 121.711 121.223 -0.016 0.000 2.473 26 L HA 0.086 4.426 4.340 -0.000 0.000 0.268 26 L C 1.223 178.085 176.870 -0.014 0.000 1.215 26 L CA -0.046 54.783 54.840 -0.017 0.000 0.823 26 L CB 0.188 42.240 42.059 -0.012 0.000 1.099 26 L HN 0.150 nan 8.230 nan 0.000 0.483 27 N N 2.780 121.469 118.700 -0.018 0.000 2.767 27 N HA 0.080 4.820 4.740 -0.000 0.000 0.238 27 N C -0.849 174.656 175.510 -0.009 0.000 1.083 27 N CA -0.162 52.877 53.050 -0.018 0.000 0.964 27 N CB -0.034 38.436 38.487 -0.028 0.000 1.252 27 N HN 0.433 nan 8.380 nan 0.000 0.512 28 K N 0.752 121.155 120.400 0.005 0.000 3.393 28 K HA -0.121 4.199 4.320 -0.000 0.000 0.272 28 K C -2.418 174.214 176.600 0.053 0.000 1.004 28 K CA 0.108 56.411 56.287 0.027 0.000 0.764 28 K CB -1.163 31.345 32.500 0.013 0.000 1.373 28 K HN 0.494 nan 8.250 nan 0.000 0.458 29 P HA -0.046 nan 4.420 nan 0.000 0.268 29 P C -0.036 177.342 177.300 0.131 0.000 1.204 29 P CA 0.600 63.740 63.100 0.067 0.000 0.768 29 P CB 0.924 32.650 31.700 0.043 0.000 0.842 30 H N 2.634 121.720 119.070 0.028 0.000 2.258 30 H HA 0.504 5.060 4.556 -0.000 0.000 0.250 30 H C -0.192 175.187 175.328 0.084 0.000 0.908 30 H CA 0.553 56.630 56.048 0.048 0.000 1.096 30 H CB 0.586 30.368 29.762 0.034 0.000 1.422 30 H HN 0.502 nan 8.280 nan 0.000 0.469 31 A N 1.534 124.441 122.820 0.145 0.000 2.365 31 A HA 0.619 4.939 4.320 -0.000 0.000 0.318 31 A C -1.252 176.479 177.584 0.246 0.000 1.091 31 A CA -0.658 51.480 52.037 0.168 0.000 0.763 31 A CB 0.861 20.063 19.000 0.337 0.000 1.248 31 A HN 0.463 nan 8.150 nan 0.000 0.442 32 L N 0.250 121.606 121.223 0.222 0.000 2.388 32 L HA 0.960 5.300 4.340 -0.000 0.000 0.264 32 L C -1.711 175.308 176.870 0.247 0.000 0.998 32 L CA -0.837 54.157 54.840 0.257 0.000 0.817 32 L CB 1.797 43.957 42.059 0.169 0.000 1.338 32 L HN 0.590 nan 8.230 nan 0.000 0.414 33 L N 2.091 123.490 121.223 0.293 0.000 2.409 33 L HA 0.422 4.762 4.340 -0.000 0.000 0.262 33 L C -1.072 175.957 176.870 0.265 0.000 0.992 33 L CA -0.414 54.569 54.840 0.239 0.000 0.817 33 L CB 2.649 44.774 42.059 0.111 0.000 1.350 33 L HN 0.733 nan 8.230 nan 0.000 0.411 34 W N 3.036 124.389 121.300 0.089 0.000 2.485 34 W HA 0.358 5.018 4.660 -0.000 0.000 0.315 34 W C 0.225 176.690 176.519 -0.090 0.000 1.304 34 W CA -0.311 57.056 57.345 0.037 0.000 1.345 34 W CB 1.228 30.716 29.460 0.046 0.000 1.368 34 W HN 0.613 nan 8.180 nan 0.000 0.497 35 G N 6.218 114.757 108.800 -0.436 0.000 2.606 35 G HA2 0.157 4.117 3.960 -0.000 0.000 0.252 35 G HA3 0.157 4.117 3.960 -0.000 0.000 0.252 35 G C -1.972 172.522 174.900 -0.675 0.000 1.206 35 G CA -0.919 43.714 45.100 -0.778 0.000 0.861 35 G HN 0.346 nan 8.290 nan 0.000 0.561 36 P HA 0.011 nan 4.420 nan 0.000 0.230 36 P C 0.648 177.770 177.300 -0.298 0.000 1.158 36 P CA 0.962 63.706 63.100 -0.593 0.000 0.769 36 P CB 0.272 31.463 31.700 -0.848 0.000 0.807 37 D N -2.477 117.746 120.400 -0.295 0.000 2.368 37 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 37 D C 0.177 176.415 176.300 -0.102 0.000 1.112 37 D CA -0.571 53.371 54.000 -0.097 0.000 0.834 37 D CB -1.163 39.639 40.800 0.002 0.000 0.953 37 D HN -0.068 nan 8.370 nan 0.000 0.505 38 N N 0.500 119.086 118.700 -0.191 0.000 2.741 38 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 38 N C -0.758 174.365 175.510 -0.644 0.000 1.115 38 N CA 0.721 53.619 53.050 -0.254 0.000 0.724 38 N CB -0.638 37.947 38.487 0.163 0.000 1.090 38 N HN 0.445 nan 8.380 nan 0.000 0.558 39 Q N 0.272 119.732 119.800 -0.567 0.000 2.297 39 Q HA 0.470 4.810 4.340 -0.000 0.000 0.268 39 Q C 0.558 176.252 176.000 -0.510 0.000 1.045 39 Q CA -0.605 54.898 55.803 -0.501 0.000 0.861 39 Q CB 1.708 30.283 28.738 -0.273 0.000 1.344 39 Q HN 0.138 nan 8.270 nan 0.000 0.452 40 I N 1.611 121.886 120.570 -0.492 0.000 2.396 40 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 40 I C -0.505 175.594 176.117 -0.029 0.000 1.056 40 I CA -0.138 60.989 61.300 -0.288 0.000 1.365 40 I CB -0.279 37.492 38.000 -0.383 0.000 1.407 40 I HN 0.390 nan 8.210 nan 0.000 0.509 41 W N 8.091 129.370 121.300 -0.035 0.000 2.573 41 W HA 0.658 5.318 4.660 -0.000 0.000 0.326 41 W C -0.388 176.267 176.519 0.226 0.000 1.049 41 W CA -0.785 56.647 57.345 0.146 0.000 1.220 41 W CB 1.248 30.950 29.460 0.403 0.000 1.373 41 W HN 0.277 nan 8.180 nan 0.000 0.507 42 L N 0.153 121.547 121.223 0.286 0.000 2.469 42 L HA 0.953 5.293 4.340 -0.000 0.000 0.256 42 L C -0.184 176.650 176.870 -0.060 0.000 1.006 42 L CA -0.851 54.083 54.840 0.156 0.000 0.832 42 L CB 1.761 43.876 42.059 0.093 0.000 1.421 42 L HN 0.331 nan 8.230 nan 0.000 0.410 43 T N -2.198 112.306 114.554 -0.084 0.000 2.925 43 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 43 T C -0.442 174.236 174.700 -0.037 0.000 1.021 43 T CA -0.623 61.385 62.100 -0.154 0.000 1.042 43 T CB 1.666 70.430 68.868 -0.172 0.000 1.037 43 T HN 0.748 nan 8.240 nan 0.000 0.481 44 E N 0.926 121.090 120.200 -0.061 0.000 2.102 44 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 44 E C 0.916 177.487 176.600 -0.048 0.000 0.894 44 E CA -0.579 55.801 56.400 -0.034 0.000 0.746 44 E CB 1.686 31.357 29.700 -0.049 0.000 1.129 44 E HN 0.703 nan 8.360 nan 0.000 0.416 45 R N 3.024 123.504 120.500 -0.033 0.000 2.091 45 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 45 R C 1.792 178.034 176.300 -0.098 0.000 1.136 45 R CA 1.991 58.028 56.100 -0.106 0.000 0.959 45 R CB -0.019 30.181 30.300 -0.166 0.000 0.856 45 R HN 0.545 nan 8.270 nan 0.000 0.437 46 A N -0.341 122.440 122.820 -0.066 0.000 1.898 46 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 46 A C 2.124 179.667 177.584 -0.069 0.000 1.181 46 A CA 1.853 53.852 52.037 -0.063 0.000 0.620 46 A CB -0.577 18.397 19.000 -0.043 0.000 0.819 46 A HN 0.624 nan 8.150 nan 0.000 0.442 47 T N -5.434 109.079 114.554 -0.069 0.000 3.037 47 T HA 0.415 4.765 4.350 -0.000 0.000 0.251 47 T C 1.437 176.083 174.700 -0.089 0.000 1.079 47 T CA 1.131 63.186 62.100 -0.074 0.000 1.067 47 T CB 0.311 69.136 68.868 -0.071 0.000 0.948 47 T HN 1.691 nan 8.240 nan 0.000 0.496 48 G N 1.649 110.393 108.800 -0.093 0.000 2.157 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 48 G C -0.069 174.763 174.900 -0.113 0.000 0.979 48 G CA 0.031 45.076 45.100 -0.092 0.000 0.650 48 G HN 0.659 nan 8.290 nan 0.000 0.529 49 K N 0.016 120.346 120.400 -0.117 0.000 2.218 49 K HA 0.582 4.902 4.320 -0.000 0.000 0.276 49 K C 0.217 176.744 176.600 -0.123 0.000 1.022 49 K CA -0.247 55.965 56.287 -0.125 0.000 0.946 49 K CB 1.165 33.599 32.500 -0.109 0.000 1.000 49 K HN 0.248 nan 8.250 nan 0.000 0.468 50 I N 4.890 125.402 120.570 -0.096 0.000 2.354 50 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 50 I C -0.435 175.634 176.117 -0.081 0.000 1.007 50 I CA -0.535 60.697 61.300 -0.113 0.000 1.167 50 I CB 0.642 38.620 38.000 -0.037 0.000 1.320 50 I HN 0.291 nan 8.210 nan 0.000 0.458 51 L N 6.354 127.510 121.223 -0.112 0.000 2.322 51 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 51 L C 0.090 176.800 176.870 -0.266 0.000 1.036 51 L CA -0.720 54.025 54.840 -0.158 0.000 0.807 51 L CB 1.528 43.514 42.059 -0.120 0.000 1.226 51 L HN 0.563 nan 8.230 nan 0.000 0.433 52 R N 2.057 122.292 120.500 -0.443 0.000 2.343 52 R HA 0.630 4.970 4.340 -0.000 0.000 0.320 52 R C -1.506 174.541 176.300 -0.422 0.000 0.956 52 R CA -0.489 55.192 56.100 -0.698 0.000 0.836 52 R CB 1.666 31.253 30.300 -1.188 0.000 1.151 52 R HN 0.462 nan 8.270 nan 0.000 0.450 53 V N 4.461 124.166 119.914 -0.348 0.000 2.513 53 V HA 0.244 4.364 4.120 -0.000 0.000 0.299 53 V C 0.051 175.992 176.094 -0.256 0.000 1.035 53 V CA -1.044 61.109 62.300 -0.246 0.000 0.889 53 V CB 1.650 33.362 31.823 -0.185 0.000 0.988 53 V HN 0.742 nan 8.190 nan 0.000 0.440 54 N N 5.524 124.112 118.700 -0.187 0.000 2.411 54 N HA 0.196 4.936 4.740 -0.000 0.000 0.259 54 N C -1.904 173.539 175.510 -0.111 0.000 1.103 54 N CA -1.453 51.506 53.050 -0.151 0.000 0.954 54 N CB 2.229 40.655 38.487 -0.102 0.000 1.085 54 N HN 0.285 nan 8.380 nan 0.000 0.485 55 P HA -0.083 nan 4.420 nan 0.000 0.218 55 P C 0.468 177.815 177.300 0.079 0.000 1.148 55 P CA 1.336 64.422 63.100 -0.023 0.000 0.822 55 P CB 0.445 32.166 31.700 0.035 0.000 0.784 56 E N -0.555 119.675 120.200 0.050 0.000 2.060 56 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 56 E C 2.000 178.617 176.600 0.029 0.000 0.974 56 E CA 1.544 57.977 56.400 0.056 0.000 0.808 56 E CB -0.281 29.447 29.700 0.046 0.000 0.768 56 E HN 0.305 nan 8.360 nan 0.000 0.453 57 S N -1.007 114.695 115.700 0.003 0.000 2.486 57 S HA 0.206 4.675 4.470 -0.000 0.000 0.220 57 S C 1.749 176.340 174.600 -0.015 0.000 1.011 57 S CA 0.402 58.599 58.200 -0.007 0.000 0.921 57 S CB 0.743 63.933 63.200 -0.017 0.000 0.785 57 S HN 0.380 nan 8.310 nan 0.000 0.517 58 G N 1.424 110.210 108.800 -0.024 0.000 2.179 58 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 58 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 58 G C 0.230 175.098 174.900 -0.054 0.000 0.977 58 G CA 0.372 45.453 45.100 -0.033 0.000 0.641 58 G HN 1.178 nan 8.290 nan 0.000 0.533 59 S N -0.059 115.607 115.700 -0.057 0.000 2.626 59 S HA 0.363 4.833 4.470 -0.000 0.000 0.303 59 S C 0.562 175.105 174.600 -0.096 0.000 1.256 59 S CA 0.489 58.648 58.200 -0.067 0.000 1.069 59 S CB 0.479 63.641 63.200 -0.063 0.000 0.807 59 S HN 1.270 nan 8.310 nan 0.000 0.500 60 V N 5.522 125.381 119.914 -0.092 0.000 2.513 60 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 60 V C -0.021 176.004 176.094 -0.115 0.000 1.035 60 V CA -0.929 61.303 62.300 -0.114 0.000 0.889 60 V CB 1.544 33.310 31.823 -0.095 0.000 0.988 60 V HN 0.903 nan 8.190 nan 0.000 0.440 61 K N 1.708 122.016 120.400 -0.152 0.000 2.397 61 K HA 0.506 4.826 4.320 -0.000 0.000 0.253 61 K C -0.552 175.960 176.600 -0.146 0.000 0.932 61 K CA -0.382 55.822 56.287 -0.137 0.000 0.795 61 K CB 1.847 34.259 32.500 -0.146 0.000 1.159 61 K HN 0.733 nan 8.250 nan 0.000 0.424 62 T N 3.796 118.290 114.554 -0.100 0.000 2.987 62 T HA 0.060 4.410 4.350 -0.000 0.000 0.288 62 T C 1.320 175.989 174.700 -0.052 0.000 0.981 62 T CA -0.388 61.661 62.100 -0.086 0.000 1.031 62 T CB 0.441 69.263 68.868 -0.076 0.000 0.976 62 T HN 0.423 nan 8.240 nan 0.000 0.612 63 V N 2.845 122.726 119.914 -0.056 0.000 2.427 63 V HA 0.075 4.195 4.120 -0.000 0.000 0.248 63 V C 0.456 176.676 176.094 0.210 0.000 1.051 63 V CA 1.294 63.619 62.300 0.042 0.000 1.048 63 V CB -0.513 31.305 31.823 -0.009 0.000 0.666 63 V HN 0.789 nan 8.190 nan 0.000 0.456 64 F N -1.048 118.880 119.950 -0.036 0.000 2.725 64 F HA 0.517 5.044 4.527 -0.000 0.000 0.309 64 F C -0.974 174.779 175.800 -0.079 0.000 1.132 64 F CA -1.091 56.879 58.000 -0.049 0.000 0.957 64 F CB 1.645 40.608 39.000 -0.061 0.000 1.286 64 F HN -0.123 nan 8.300 nan 0.000 0.440 65 Q N 4.025 123.220 119.800 -1.009 0.000 2.309 65 Q HA 0.617 4.957 4.340 -0.000 0.000 0.270 65 Q C -1.699 173.739 176.000 -0.936 0.000 1.023 65 Q CA -0.820 54.567 55.803 -0.693 0.000 0.758 65 Q CB 1.890 30.382 28.738 -0.410 0.000 1.247 65 Q HN 0.612 nan 8.270 nan 0.000 0.455 66 V N 6.753 126.443 119.914 -0.373 0.000 2.485 66 V HA 0.159 4.279 4.120 -0.000 0.000 0.287 66 V C -2.013 174.092 176.094 0.019 0.000 1.022 66 V CA -0.956 61.340 62.300 -0.005 0.000 1.067 66 V CB 0.247 32.223 31.823 0.255 0.000 0.967 66 V HN 0.769 nan 8.190 nan 0.000 0.479 67 P HA 0.204 nan 4.420 nan 0.000 0.275 67 P C 0.264 177.698 177.300 0.223 0.000 1.227 67 P CA -0.183 62.973 63.100 0.093 0.000 0.781 67 P CB 0.289 32.050 31.700 0.102 0.000 0.906 68 E N -0.294 119.992 120.200 0.144 0.000 2.971 68 E HA -0.169 4.181 4.350 -0.000 0.000 0.278 68 E C -0.078 176.634 176.600 0.187 0.000 1.009 68 E CA 0.038 56.544 56.400 0.175 0.000 0.862 68 E CB -1.163 28.666 29.700 0.215 0.000 1.436 68 E HN 0.394 nan 8.360 nan 0.000 0.434 69 I N 1.768 122.373 120.570 0.058 0.000 2.668 69 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 69 I C 0.828 176.860 176.117 -0.142 0.000 1.168 69 I CA 0.554 61.737 61.300 -0.194 0.000 1.424 69 I CB 0.594 38.481 38.000 -0.188 0.000 1.377 69 I HN -0.144 nan 8.210 nan 0.000 0.560 70 V N 8.113 127.911 119.914 -0.193 0.000 2.439 70 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 70 V C 0.360 176.389 176.094 -0.108 0.000 1.039 70 V CA -0.659 61.581 62.300 -0.100 0.000 0.913 70 V CB 1.529 33.320 31.823 -0.054 0.000 0.983 70 V HN 0.775 nan 8.190 nan 0.000 0.460 71 N N 2.844 121.501 118.700 -0.071 0.000 2.287 71 N HA 0.278 5.018 4.740 -0.000 0.000 0.289 71 N C -1.817 173.670 175.510 -0.038 0.000 1.066 71 N CA -0.516 52.496 53.050 -0.063 0.000 0.841 71 N CB 2.654 41.098 38.487 -0.072 0.000 1.599 71 N HN 0.612 nan 8.380 nan 0.000 0.476 72 D N 2.009 122.392 120.400 -0.028 0.000 2.168 72 D HA 0.263 4.903 4.640 -0.000 0.000 0.246 72 D C 0.955 177.243 176.300 -0.020 0.000 1.050 72 D CA -0.303 53.687 54.000 -0.017 0.000 0.857 72 D CB 2.145 42.942 40.800 -0.005 0.000 1.169 72 D HN 0.665 nan 8.370 nan 0.000 0.453 73 A N 2.669 125.477 122.820 -0.019 0.000 1.948 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 73 A C 1.221 178.794 177.584 -0.019 0.000 1.177 73 A CA 1.518 53.544 52.037 -0.019 0.000 0.636 73 A CB -0.135 18.854 19.000 -0.018 0.000 0.815 73 A HN 0.627 nan 8.150 nan 0.000 0.449 74 D N -1.292 119.096 120.400 -0.020 0.000 2.491 74 D HA 0.348 4.988 4.640 -0.000 0.000 0.228 74 D C 0.472 176.759 176.300 -0.022 0.000 1.183 74 D CA 0.557 54.542 54.000 -0.025 0.000 0.827 74 D CB -0.326 40.454 40.800 -0.033 0.000 0.989 74 D HN 0.288 nan 8.370 nan 0.000 0.494 75 G N -0.520 108.272 108.800 -0.013 0.000 2.630 75 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 75 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 75 G C -0.097 174.800 174.900 -0.005 0.000 1.285 75 G CA -0.673 44.425 45.100 -0.002 0.000 0.958 75 G HN 0.024 nan 8.290 nan 0.000 0.479 76 Q N -0.376 119.427 119.800 0.006 0.000 2.220 76 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 76 Q C 0.413 176.392 176.000 -0.034 0.000 0.865 76 Q CA -0.458 55.346 55.803 0.001 0.000 0.960 76 Q CB 0.252 29.013 28.738 0.039 0.000 1.097 76 Q HN 0.646 nan 8.270 nan 0.000 0.493 77 N N -0.344 118.334 118.700 -0.038 0.000 2.413 77 N HA 0.598 5.338 4.740 -0.000 0.000 0.266 77 N C 0.575 176.020 175.510 -0.108 0.000 1.238 77 N CA 0.449 53.461 53.050 -0.063 0.000 0.972 77 N CB 0.833 39.297 38.487 -0.039 0.000 1.210 77 N HN 0.055 nan 8.380 nan 0.000 0.547 78 G N -1.523 107.191 108.800 -0.143 0.000 2.250 78 G HA2 0.054 4.014 3.960 -0.000 0.000 0.196 78 G HA3 0.054 4.014 3.960 -0.000 0.000 0.196 78 G C -1.702 173.072 174.900 -0.211 0.000 1.308 78 G CA -0.317 44.675 45.100 -0.180 0.000 1.207 78 G HN 0.768 nan 8.290 nan 0.000 0.505 79 L N 1.695 122.808 121.223 -0.183 0.000 2.281 79 L HA 0.777 5.117 4.340 -0.000 0.000 0.285 79 L C 0.665 177.459 176.870 -0.126 0.000 1.074 79 L CA 0.117 54.879 54.840 -0.131 0.000 0.817 79 L CB 0.526 42.531 42.059 -0.091 0.000 1.168 79 L HN 0.642 nan 8.230 nan 0.000 0.434 80 L N 3.504 124.713 121.223 -0.024 0.000 3.223 80 L HA 0.495 4.835 4.340 -0.000 0.000 0.168 80 L C 1.145 178.153 176.870 0.230 0.000 1.239 80 L CA 0.164 55.015 54.840 0.018 0.000 0.856 80 L CB -0.833 41.252 42.059 0.043 0.000 1.415 80 L HN 0.724 nan 8.230 nan 0.000 0.562 81 G N 0.035 109.020 108.800 0.308 0.000 2.491 81 G HA2 0.259 4.219 3.960 -0.000 0.000 0.238 81 G HA3 0.259 4.219 3.960 -0.000 0.000 0.238 81 G C -1.363 173.782 174.900 0.408 0.000 1.277 81 G CA 0.308 45.637 45.100 0.382 0.000 0.851 81 G HN 0.107 nan 8.290 nan 0.000 0.573 82 F N 1.440 121.488 119.950 0.163 0.000 2.749 82 F HA 0.610 5.137 4.527 -0.000 0.000 0.339 82 F C -0.545 175.275 175.800 0.033 0.000 1.211 82 F CA -0.938 57.111 58.000 0.081 0.000 1.099 82 F CB 1.087 40.123 39.000 0.059 0.000 1.359 82 F HN 0.910 nan 8.300 nan 0.000 0.549 83 A N 4.747 127.421 122.820 -0.244 0.000 2.606 83 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 83 A C -2.087 175.310 177.584 -0.311 0.000 1.082 83 A CA -0.571 51.262 52.037 -0.340 0.000 0.685 83 A CB 1.020 20.014 19.000 -0.011 0.000 1.284 83 A HN 0.525 nan 8.150 nan 0.000 0.408 84 F N 0.081 119.949 119.950 -0.137 0.000 2.403 84 F HA 0.464 4.991 4.527 -0.000 0.000 0.326 84 F C 0.875 176.848 175.800 0.288 0.000 1.081 84 F CA 0.001 58.017 58.000 0.027 0.000 1.041 84 F CB 1.108 39.933 39.000 -0.292 0.000 1.234 84 F HN 0.777 nan 8.300 nan 0.000 0.503 85 H N 4.086 123.542 119.070 0.644 0.000 2.886 85 H HA 0.090 4.646 4.556 -0.000 0.000 0.329 85 H C -1.552 173.974 175.328 0.329 0.000 1.044 85 H CA -1.187 55.163 56.048 0.504 0.000 1.456 85 H CB 1.034 31.124 29.762 0.546 0.000 1.464 85 H HN 0.208 nan 8.280 nan 0.000 0.573 86 P HA -0.202 nan 4.420 nan 0.000 0.217 86 P C 0.212 177.634 177.300 0.203 0.000 1.148 86 P CA 1.480 64.617 63.100 0.061 0.000 0.828 86 P CB 0.274 31.912 31.700 -0.103 0.000 0.783 87 D N -1.741 118.925 120.400 0.445 0.000 3.088 87 D HA 0.102 4.741 4.640 -0.000 0.000 0.310 87 D C 0.898 177.359 176.300 0.269 0.000 1.351 87 D CA -0.892 53.298 54.000 0.317 0.000 0.921 87 D CB -0.869 40.085 40.800 0.255 0.000 1.045 87 D HN -0.211 nan 8.370 nan 0.000 0.504 88 F N 1.521 121.542 119.950 0.119 0.000 2.091 88 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 88 F C 1.883 177.653 175.800 -0.050 0.000 1.103 88 F CA 1.495 59.505 58.000 0.017 0.000 1.228 88 F CB 0.163 39.115 39.000 -0.080 0.000 0.984 88 F HN 0.052 nan 8.300 nan 0.000 0.477 89 K N 0.185 120.638 120.400 0.089 0.000 2.228 89 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 89 K C 1.425 177.962 176.600 -0.104 0.000 1.045 89 K CA 1.760 58.050 56.287 0.006 0.000 0.931 89 K CB -0.311 32.215 32.500 0.044 0.000 0.727 89 K HN 0.329 nan 8.250 nan 0.000 0.458 90 N N -0.488 118.138 118.700 -0.123 0.000 2.273 90 N HA 0.046 4.785 4.740 -0.000 0.000 0.192 90 N C -0.693 174.655 175.510 -0.270 0.000 1.132 90 N CA 0.236 53.196 53.050 -0.150 0.000 0.887 90 N CB 0.612 39.059 38.487 -0.067 0.000 1.048 90 N HN 0.123 nan 8.380 nan 0.000 0.490 91 N N 0.971 119.422 118.700 -0.415 0.000 2.725 91 N HA 0.164 4.904 4.740 -0.000 0.000 0.248 91 N C -2.809 172.124 175.510 -0.962 0.000 1.402 91 N CA -0.861 51.800 53.050 -0.648 0.000 0.766 91 N CB 1.918 39.932 38.487 -0.789 0.000 1.223 91 N HN -0.012 nan 8.380 nan 0.000 0.515 92 P HA -0.005 nan 4.420 nan 0.000 0.231 92 P C -1.097 175.608 177.300 -0.992 0.000 1.756 92 P CA 0.325 62.474 63.100 -1.585 0.000 0.990 92 P CB -0.570 30.531 31.700 -0.999 0.000 1.973 93 Y N 0.523 120.757 120.300 -0.111 0.000 2.468 93 Y HA 0.551 5.101 4.550 -0.000 0.000 0.342 93 Y C 0.904 176.898 175.900 0.158 0.000 1.021 93 Y CA -1.344 56.757 58.100 0.002 0.000 1.079 93 Y CB 2.003 40.360 38.460 -0.172 0.000 1.226 93 Y HN -0.052 nan 8.280 nan 0.000 0.460 94 I N 2.897 123.529 120.570 0.103 0.000 2.436 94 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 94 I C -1.346 174.677 176.117 -0.158 0.000 1.010 94 I CA -0.895 60.414 61.300 0.016 0.000 1.098 94 I CB 1.394 39.446 38.000 0.087 0.000 1.266 94 I HN 0.524 nan 8.210 nan 0.000 0.434 95 Y N 6.643 127.040 120.300 0.160 0.000 2.341 95 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 95 Y C 0.047 176.077 175.900 0.217 0.000 1.014 95 Y CA -0.854 57.344 58.100 0.162 0.000 1.111 95 Y CB 1.608 40.128 38.460 0.101 0.000 1.194 95 Y HN 0.416 nan 8.280 nan 0.000 0.462 96 I N -0.708 120.074 120.570 0.353 0.000 3.174 96 I HA 0.919 5.089 4.170 -0.000 0.000 0.313 96 I C -0.664 175.611 176.117 0.263 0.000 1.155 96 I CA -0.997 60.510 61.300 0.344 0.000 0.977 96 I CB 2.437 40.663 38.000 0.378 0.000 1.248 96 I HN 0.401 nan 8.210 nan 0.000 0.453 97 S N 0.975 116.828 115.700 0.255 0.000 2.549 97 S HA 1.002 5.471 4.470 -0.000 0.000 0.280 97 S C -0.569 174.143 174.600 0.187 0.000 1.109 97 S CA -0.091 58.226 58.200 0.194 0.000 0.905 97 S CB 1.422 64.709 63.200 0.145 0.000 1.081 97 S HN 1.642 nan 8.310 nan 0.000 0.477 98 G N 0.566 109.464 108.800 0.163 0.000 2.677 98 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 98 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 98 G C -1.234 173.447 174.900 -0.365 0.000 1.435 98 G CA -0.713 44.271 45.100 -0.194 0.000 0.826 98 G HN 0.762 nan 8.290 nan 0.000 0.491 99 T N 1.399 115.662 114.554 -0.485 0.000 2.727 99 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 99 T C -0.876 173.498 174.700 -0.544 0.000 0.915 99 T CA 0.442 62.348 62.100 -0.323 0.000 1.066 99 T CB -0.244 68.511 68.868 -0.187 0.000 0.891 99 T HN 0.262 nan 8.240 nan 0.000 0.516 100 F N 1.002 120.974 119.950 0.036 0.000 2.603 100 F HA 0.490 5.017 4.527 -0.000 0.000 0.317 100 F C 0.497 176.314 175.800 0.029 0.000 1.066 100 F CA -1.522 56.498 58.000 0.033 0.000 0.941 100 F CB 1.536 40.558 39.000 0.037 0.000 1.291 100 F HN 0.236 nan 8.300 nan 0.000 0.472 101 K N 1.585 122.119 120.400 0.224 0.000 2.448 101 K HA 0.026 4.346 4.320 -0.000 0.000 0.278 101 K C -0.541 176.129 176.600 0.116 0.000 1.009 101 K CA -0.127 56.237 56.287 0.128 0.000 0.995 101 K CB 0.369 32.926 32.500 0.096 0.000 0.917 101 K HN 0.614 nan 8.250 nan 0.000 0.481 102 N N 5.809 124.559 118.700 0.084 0.000 2.462 102 N HA 0.149 4.889 4.740 -0.000 0.000 0.242 102 N C -1.819 173.717 175.510 0.043 0.000 1.010 102 N CA -2.259 50.830 53.050 0.065 0.000 0.939 102 N CB 1.277 39.799 38.487 0.059 0.000 1.127 102 N HN 0.395 nan 8.380 nan 0.000 0.509 103 P HA -0.164 nan 4.420 nan 0.000 0.215 103 P C -0.072 177.237 177.300 0.014 0.000 1.157 103 P CA 1.372 64.485 63.100 0.021 0.000 0.868 103 P CB 0.447 32.155 31.700 0.013 0.000 0.788 112 N N 1.391 120.122 118.700 0.052 0.000 2.483 112 N HA 0.458 5.198 4.740 -0.000 0.000 0.285 112 N C -0.091 175.464 175.510 0.073 0.000 1.210 112 N CA -0.162 52.926 53.050 0.063 0.000 0.931 112 N CB 1.577 40.091 38.487 0.045 0.000 1.220 112 N HN 0.384 nan 8.380 nan 0.000 0.542 113 Q N -1.324 118.538 119.800 0.103 0.000 2.484 113 Q HA 0.624 4.963 4.340 -0.000 0.000 0.285 113 Q C -1.251 174.838 176.000 0.147 0.000 1.097 113 Q CA -0.835 55.039 55.803 0.118 0.000 0.802 113 Q CB 1.270 30.081 28.738 0.122 0.000 1.444 113 Q HN 0.290 nan 8.270 nan 0.000 0.429 114 T N 1.525 116.166 114.554 0.144 0.000 2.824 114 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 114 T C -0.408 174.393 174.700 0.168 0.000 0.995 114 T CA -0.497 61.696 62.100 0.155 0.000 1.009 114 T CB 0.510 69.462 68.868 0.139 0.000 0.955 114 T HN 0.425 nan 8.240 nan 0.000 0.452 115 I N 2.823 123.540 120.570 0.244 0.000 2.545 115 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 115 I C -0.647 175.525 176.117 0.093 0.000 1.040 115 I CA -1.004 60.390 61.300 0.155 0.000 1.068 115 I CB 2.184 40.273 38.000 0.149 0.000 1.251 115 I HN 0.446 nan 8.210 nan 0.000 0.424 116 I N 5.680 126.220 120.570 -0.050 0.000 2.336 116 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 116 I C -0.044 176.063 176.117 -0.017 0.000 0.991 116 I CA -0.311 60.937 61.300 -0.086 0.000 1.227 116 I CB 1.247 39.100 38.000 -0.246 0.000 1.366 116 I HN 0.520 nan 8.210 nan 0.000 0.466 117 R N 6.148 126.675 120.500 0.045 0.000 2.673 117 R HA 0.524 4.864 4.340 -0.000 0.000 0.281 117 R C -1.128 175.140 176.300 -0.052 0.000 0.991 117 R CA -0.845 55.229 56.100 -0.044 0.000 0.896 117 R CB 2.131 32.377 30.300 -0.090 0.000 1.201 117 R HN 0.598 nan 8.270 nan 0.000 0.457 118 R N 2.834 123.218 120.500 -0.193 0.000 2.474 118 R HA 0.330 4.670 4.340 -0.000 0.000 0.295 118 R C -1.452 174.596 176.300 -0.421 0.000 0.980 118 R CA -0.276 55.641 56.100 -0.304 0.000 0.934 118 R CB 0.896 31.002 30.300 -0.324 0.000 1.101 118 R HN 0.562 nan 8.270 nan 0.000 0.469 119 Y N 0.252 120.467 120.300 -0.141 0.000 2.485 119 Y HA 0.291 4.841 4.550 -0.000 0.000 0.345 119 Y C -0.041 175.878 175.900 0.032 0.000 0.998 119 Y CA -0.612 57.444 58.100 -0.073 0.000 1.059 119 Y CB 2.733 41.125 38.460 -0.112 0.000 1.234 119 Y HN 0.474 nan 8.280 nan 0.000 0.461 120 T N 2.541 117.226 114.554 0.218 0.000 2.767 120 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 120 T C -1.258 173.525 174.700 0.138 0.000 0.963 120 T CA -0.444 61.761 62.100 0.174 0.000 1.019 120 T CB 0.144 69.083 68.868 0.118 0.000 0.923 120 T HN 0.400 nan 8.240 nan 0.000 0.468 121 Y N 4.026 124.337 120.300 0.018 0.000 2.316 121 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 121 Y C 0.170 176.088 175.900 0.029 0.000 1.083 121 Y CA -1.064 57.099 58.100 0.106 0.000 1.206 121 Y CB 0.630 39.306 38.460 0.361 0.000 1.195 121 Y HN 0.506 nan 8.280 nan 0.000 0.497 122 N N 6.414 124.692 118.700 -0.702 0.000 2.501 122 N HA 0.098 4.838 4.740 -0.000 0.000 0.245 122 N C 0.645 175.666 175.510 -0.814 0.000 0.974 122 N CA -0.169 52.550 53.050 -0.552 0.000 0.941 122 N CB 1.138 39.457 38.487 -0.279 0.000 1.122 122 N HN 0.819 nan 8.380 nan 0.000 0.507 123 K N 2.013 122.095 120.400 -0.529 0.000 2.097 123 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 123 K C 1.403 177.937 176.600 -0.111 0.000 1.049 123 K CA 1.416 57.576 56.287 -0.212 0.000 0.933 123 K CB 0.012 32.528 32.500 0.027 0.000 0.717 123 K HN 0.654 nan 8.250 nan 0.000 0.442 124 S N -0.477 115.153 115.700 -0.118 0.000 2.406 124 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 124 S C 1.866 176.432 174.600 -0.057 0.000 1.020 124 S CA 1.536 59.699 58.200 -0.061 0.000 0.965 124 S CB -0.455 62.714 63.200 -0.051 0.000 0.798 124 S HN 0.412 nan 8.310 nan 0.000 0.488 125 T N -2.203 112.297 114.554 -0.091 0.000 3.060 125 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 125 T C 0.296 174.973 174.700 -0.039 0.000 1.079 125 T CA 0.427 62.495 62.100 -0.054 0.000 1.013 125 T CB -0.567 68.274 68.868 -0.046 0.000 0.975 125 T HN 0.320 nan 8.240 nan 0.000 0.518 126 D N 0.727 121.078 120.400 -0.083 0.000 2.737 126 D HA -0.147 4.493 4.640 -0.000 0.000 0.238 126 D C -0.286 176.086 176.300 0.119 0.000 1.157 126 D CA 1.326 55.354 54.000 0.047 0.000 0.694 126 D CB -1.423 39.453 40.800 0.127 0.000 1.021 126 D HN 0.596 nan 8.370 nan 0.000 0.420 127 T N -0.622 113.938 114.554 0.011 0.000 2.739 127 T HA 0.593 4.943 4.350 -0.000 0.000 0.303 127 T C -1.369 173.357 174.700 0.043 0.000 1.389 127 T CA -0.800 61.377 62.100 0.128 0.000 1.001 127 T CB 0.595 69.537 68.868 0.123 0.000 1.436 127 T HN 0.031 nan 8.240 nan 0.000 0.500 128 L N 3.003 124.152 121.223 -0.124 0.000 2.325 128 L HA 0.684 5.024 4.340 -0.000 0.000 0.279 128 L C 0.376 177.049 176.870 -0.329 0.000 1.054 128 L CA 0.029 54.650 54.840 -0.365 0.000 0.804 128 L CB 1.265 42.700 42.059 -1.039 0.000 1.200 128 L HN 0.801 nan 8.230 nan 0.000 0.436 129 E N 0.644 120.817 120.200 -0.045 0.000 2.460 129 E HA 0.486 4.836 4.350 -0.000 0.000 0.277 129 E C -1.174 175.486 176.600 0.101 0.000 1.010 129 E CA -1.182 55.247 56.400 0.049 0.000 0.838 129 E CB 0.914 30.622 29.700 0.014 0.000 1.448 129 E HN 0.265 nan 8.360 nan 0.000 0.462 130 K N 0.402 120.834 120.400 0.053 0.000 3.689 130 K HA -0.106 4.214 4.320 -0.000 0.000 0.276 130 K C -2.305 174.241 176.600 -0.090 0.000 0.932 130 K CA 0.527 56.814 56.287 -0.001 0.000 0.758 130 K CB -1.475 31.031 32.500 0.010 0.000 1.500 130 K HN 0.449 nan 8.250 nan 0.000 0.448 131 P HA 0.076 nan 4.420 nan 0.000 0.271 131 P C -0.400 176.716 177.300 -0.308 0.000 1.216 131 P CA -0.050 62.762 63.100 -0.479 0.000 0.771 131 P CB 1.146 32.561 31.700 -0.475 0.000 0.864 132 V N 3.448 123.166 119.914 -0.326 0.000 2.525 132 V HA 0.167 4.287 4.120 -0.000 0.000 0.299 132 V C -0.241 175.737 176.094 -0.193 0.000 1.034 132 V CA -0.636 61.541 62.300 -0.206 0.000 0.863 132 V CB 1.724 33.452 31.823 -0.159 0.000 0.999 132 V HN 0.396 nan 8.190 nan 0.000 0.423 133 D N 4.204 124.510 120.400 -0.156 0.000 2.358 133 D HA 0.278 4.918 4.640 -0.000 0.000 0.258 133 D C 0.977 177.229 176.300 -0.080 0.000 1.223 133 D CA 0.111 54.035 54.000 -0.126 0.000 0.886 133 D CB 1.603 42.331 40.800 -0.121 0.000 1.120 133 D HN 0.374 nan 8.370 nan 0.000 0.482 134 L N 1.772 122.956 121.223 -0.065 0.000 2.127 134 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 134 L C 0.496 177.331 176.870 -0.058 0.000 1.080 134 L CA 0.494 55.306 54.840 -0.046 0.000 0.768 134 L CB 0.018 42.063 42.059 -0.023 0.000 0.924 134 L HN 0.233 nan 8.230 nan 0.000 0.444 135 L N 0.038 121.209 121.223 -0.087 0.000 2.528 135 L HA 0.699 5.039 4.340 -0.000 0.000 0.267 135 L C -0.740 176.097 176.870 -0.055 0.000 0.961 135 L CA -0.260 54.514 54.840 -0.110 0.000 0.866 135 L CB 1.342 43.235 42.059 -0.276 0.000 1.248 135 L HN -0.047 nan 8.230 nan 0.000 0.404 136 A N 2.733 125.571 122.820 0.031 0.000 2.344 136 A HA 0.849 5.169 4.320 -0.000 0.000 0.307 136 A C 0.905 178.581 177.584 0.153 0.000 1.151 136 A CA -0.037 52.038 52.037 0.064 0.000 0.842 136 A CB 1.230 20.248 19.000 0.029 0.000 1.350 136 A HN 1.949 nan 8.150 nan 0.000 0.459 137 G N -1.203 107.674 108.800 0.129 0.000 2.159 137 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.256 137 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.256 137 G C 0.094 175.110 174.900 0.193 0.000 0.977 137 G CA 0.327 45.508 45.100 0.136 0.000 0.652 137 G HN 0.778 nan 8.290 nan 0.000 0.531 138 L N 0.980 122.311 121.223 0.181 0.000 2.461 138 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 138 L C -1.384 175.575 176.870 0.149 0.000 1.197 138 L CA -1.845 53.101 54.840 0.176 0.000 0.836 138 L CB 0.259 42.396 42.059 0.131 0.000 1.105 138 L HN -0.081 nan 8.230 nan 0.000 0.477 139 P HA -0.026 nan 4.420 nan 0.000 0.267 139 P C -0.788 176.564 177.300 0.087 0.000 1.201 139 P CA 0.187 63.353 63.100 0.110 0.000 0.775 139 P CB 0.681 32.445 31.700 0.106 0.000 0.854 140 S N 0.444 116.173 115.700 0.049 0.000 2.543 140 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 140 S C -1.002 173.588 174.600 -0.016 0.000 1.148 140 S CA -0.224 57.995 58.200 0.031 0.000 0.914 140 S CB 0.578 63.806 63.200 0.045 0.000 1.096 140 S HN 0.585 nan 8.310 nan 0.000 0.471 141 S N 3.433 119.117 115.700 -0.026 0.000 2.727 141 S HA 0.534 5.004 4.470 -0.000 0.000 0.278 141 S C -0.344 174.284 174.600 0.048 0.000 1.186 141 S CA -0.847 57.326 58.200 -0.046 0.000 0.836 141 S CB 0.890 63.899 63.200 -0.318 0.000 1.186 141 S HN 0.637 nan 8.310 nan 0.000 0.499 142 K N -0.153 120.346 120.400 0.166 0.000 2.444 142 K HA 0.294 4.614 4.320 -0.000 0.000 0.193 142 K C -0.594 176.071 176.600 0.108 0.000 1.024 142 K CA 0.363 56.730 56.287 0.134 0.000 1.077 142 K CB -0.049 32.538 32.500 0.144 0.000 0.833 142 K HN 0.521 nan 8.250 nan 0.000 0.517 143 D N -0.432 120.044 120.400 0.126 0.000 2.671 143 D HA 0.157 4.797 4.640 -0.000 0.000 0.232 143 D C -1.041 175.275 176.300 0.027 0.000 1.114 143 D CA -0.620 53.389 54.000 0.016 0.000 0.858 143 D CB 0.711 41.486 40.800 -0.043 0.000 1.544 143 D HN 0.164 nan 8.370 nan 0.000 0.471 144 H N 1.614 120.702 119.070 0.029 0.000 2.496 144 H HA -0.152 4.404 4.556 -0.000 0.000 0.323 144 H C 0.406 175.726 175.328 -0.014 0.000 1.054 144 H CA -0.032 56.012 56.048 -0.006 0.000 1.095 144 H CB -0.122 29.632 29.762 -0.014 0.000 1.595 144 H HN 0.336 nan 8.280 nan 0.000 0.388 145 Q N 0.047 119.907 119.800 0.099 0.000 2.302 145 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 145 Q C 1.640 177.643 176.000 0.006 0.000 0.936 145 Q CA 0.979 56.813 55.803 0.051 0.000 0.886 145 Q CB 0.617 29.377 28.738 0.036 0.000 0.986 145 Q HN 0.644 nan 8.270 nan 0.000 0.487 146 S N -0.581 115.115 115.700 -0.007 0.000 4.157 146 S HA -0.283 4.187 4.470 -0.000 0.000 0.578 146 S C 1.152 175.709 174.600 -0.072 0.000 1.867 146 S CA 2.331 60.486 58.200 -0.075 0.000 4.249 146 S CB -1.579 61.520 63.200 -0.169 0.000 0.208 146 S HN 0.827 nan 8.310 nan 0.000 0.457 147 G N 1.115 109.765 108.800 -0.250 0.000 2.137 147 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.237 147 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.237 147 G C -0.253 174.550 174.900 -0.161 0.000 1.002 147 G CA 0.952 45.900 45.100 -0.253 0.000 0.702 147 G HN 0.736 nan 8.290 nan 0.000 0.515 148 R N -0.148 120.207 120.500 -0.242 0.000 2.389 148 R HA 0.697 5.037 4.340 -0.000 0.000 0.295 148 R C -0.012 176.263 176.300 -0.042 0.000 1.075 148 R CA -0.321 55.734 56.100 -0.075 0.000 1.005 148 R CB 0.469 30.718 30.300 -0.086 0.000 0.987 148 R HN 0.438 nan 8.270 nan 0.000 0.452 149 L N 5.945 127.255 121.223 0.145 0.000 2.406 149 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 149 L C -1.276 175.689 176.870 0.157 0.000 0.980 149 L CA -0.849 54.145 54.840 0.257 0.000 0.831 149 L CB 1.618 43.917 42.059 0.399 0.000 1.253 149 L HN 0.601 nan 8.230 nan 0.000 0.406 150 V N 2.164 122.172 119.914 0.157 0.000 3.078 150 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 150 V C -0.620 175.555 176.094 0.135 0.000 1.138 150 V CA -0.748 61.632 62.300 0.133 0.000 1.007 150 V CB 2.233 34.151 31.823 0.159 0.000 1.045 150 V HN 0.638 nan 8.190 nan 0.000 0.432 151 I N 2.395 122.986 120.570 0.036 0.000 2.362 151 I HA 0.658 4.828 4.170 -0.000 0.000 0.289 151 I C 1.004 177.019 176.117 -0.169 0.000 0.994 151 I CA -0.283 60.980 61.300 -0.062 0.000 1.158 151 I CB 1.542 39.420 38.000 -0.202 0.000 1.315 151 I HN 0.980 nan 8.210 nan 0.000 0.451 152 G N 6.104 114.773 108.800 -0.217 0.000 2.562 152 G HA2 0.297 4.257 3.960 -0.000 0.000 0.275 152 G HA3 0.297 4.257 3.960 -0.000 0.000 0.275 152 G C -1.601 172.934 174.900 -0.608 0.000 1.196 152 G CA -1.028 43.530 45.100 -0.902 0.000 0.908 152 G HN 0.431 nan 8.290 nan 0.000 0.524 153 P HA -0.076 nan 4.420 nan 0.000 0.223 153 P C 0.688 177.850 177.300 -0.230 0.000 1.144 153 P CA 1.189 64.062 63.100 -0.379 0.000 0.783 153 P CB 0.142 31.637 31.700 -0.342 0.000 0.771 154 D N -0.880 119.396 120.400 -0.206 0.000 2.328 154 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 154 D C 0.445 176.694 176.300 -0.086 0.000 1.066 154 D CA 0.005 53.949 54.000 -0.094 0.000 0.861 154 D CB -0.685 40.100 40.800 -0.024 0.000 0.912 154 D HN 0.036 nan 8.370 nan 0.000 0.521 155 Q N -0.806 118.914 119.800 -0.132 0.000 2.494 155 Q HA -0.160 4.180 4.340 -0.000 0.000 0.272 155 Q C -0.534 175.393 176.000 -0.121 0.000 1.145 155 Q CA 0.896 56.618 55.803 -0.135 0.000 0.943 155 Q CB -1.701 26.988 28.738 -0.081 0.000 1.338 155 Q HN 0.436 nan 8.270 nan 0.000 0.492 156 K N 0.381 120.724 120.400 -0.095 0.000 2.221 156 K HA 0.602 4.922 4.320 -0.000 0.000 0.243 156 K C 0.568 177.086 176.600 -0.137 0.000 0.968 156 K CA -0.985 55.214 56.287 -0.146 0.000 0.846 156 K CB 1.258 33.607 32.500 -0.252 0.000 1.141 156 K HN 0.070 nan 8.250 nan 0.000 0.434 157 I N 2.382 122.819 120.570 -0.222 0.000 2.371 157 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 157 I C -0.602 175.404 176.117 -0.186 0.000 1.028 157 I CA -0.466 60.741 61.300 -0.153 0.000 1.345 157 I CB 0.280 38.170 38.000 -0.184 0.000 1.407 157 I HN 0.288 nan 8.210 nan 0.000 0.501 158 Y N 6.411 126.701 120.300 -0.016 0.000 2.341 158 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 158 Y C -0.594 175.350 175.900 0.074 0.000 1.014 158 Y CA -0.573 57.525 58.100 -0.004 0.000 1.111 158 Y CB 1.239 39.698 38.460 -0.002 0.000 1.194 158 Y HN 0.371 nan 8.280 nan 0.000 0.462 159 Y N 2.323 122.629 120.300 0.011 0.000 2.386 159 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 159 Y C -0.466 175.404 175.900 -0.049 0.000 1.002 159 Y CA -1.204 56.887 58.100 -0.014 0.000 1.068 159 Y CB 1.533 39.971 38.460 -0.036 0.000 1.203 159 Y HN 0.650 nan 8.280 nan 0.000 0.443 160 T N 4.960 119.133 114.554 -0.634 0.000 2.806 160 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 160 T C -0.621 173.696 174.700 -0.638 0.000 0.966 160 T CA -0.496 61.292 62.100 -0.520 0.000 1.060 160 T CB 0.953 69.573 68.868 -0.412 0.000 0.927 160 T HN 0.679 nan 8.240 nan 0.000 0.485 161 I N 3.063 123.470 120.570 -0.271 0.000 2.439 161 I HA 0.599 4.769 4.170 -0.000 0.000 0.285 161 I C 0.644 176.736 176.117 -0.041 0.000 1.021 161 I CA -0.619 60.632 61.300 -0.082 0.000 1.091 161 I CB 0.924 39.012 38.000 0.145 0.000 1.242 161 I HN 0.928 nan 8.210 nan 0.000 0.439 162 G N 4.285 113.066 108.800 -0.031 0.000 2.684 162 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.255 162 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.255 162 G C 0.554 175.491 174.900 0.061 0.000 1.219 162 G CA 0.157 45.257 45.100 -0.000 0.000 0.901 162 G HN 0.809 nan 8.290 nan 0.000 0.548 163 D N -1.256 119.204 120.400 0.100 0.000 2.352 163 D HA -0.065 4.574 4.640 -0.000 0.000 0.232 163 D C 0.968 177.339 176.300 0.119 0.000 1.055 163 D CA 0.168 54.257 54.000 0.149 0.000 0.891 163 D CB 0.102 41.066 40.800 0.272 0.000 0.897 163 D HN 0.298 nan 8.370 nan 0.000 0.529 164 Q N -1.594 118.261 119.800 0.091 0.000 2.374 164 Q HA -0.193 4.146 4.340 -0.000 0.000 0.218 164 Q C 1.330 177.268 176.000 -0.103 0.000 0.691 164 Q CA 1.228 57.009 55.803 -0.037 0.000 1.340 164 Q CB -2.436 26.226 28.738 -0.126 0.000 1.498 164 Q HN 0.761 nan 8.270 nan 0.000 0.739 165 G N 0.067 108.892 108.800 0.041 0.000 2.176 165 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.253 165 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.253 165 G C 0.190 175.184 174.900 0.156 0.000 0.979 165 G CA 0.367 45.439 45.100 -0.047 0.000 0.641 165 G HN 0.332 nan 8.290 nan 0.000 0.530 166 R N -0.134 120.451 120.500 0.141 0.000 2.698 166 R HA 0.309 4.649 4.340 -0.000 0.000 0.266 166 R C 1.123 177.549 176.300 0.209 0.000 1.026 166 R CA 0.628 56.827 56.100 0.165 0.000 1.102 166 R CB 0.054 30.416 30.300 0.104 0.000 0.978 166 R HN 0.382 nan 8.270 nan 0.000 0.436 167 N N 0.103 118.898 118.700 0.157 0.000 2.882 167 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 167 N C -1.483 174.064 175.510 0.062 0.000 1.079 167 N CA 1.696 54.828 53.050 0.138 0.000 0.800 167 N CB -0.613 38.022 38.487 0.246 0.000 1.124 167 N HN 0.773 nan 8.380 nan 0.000 0.557 168 Q N -1.357 118.452 119.800 0.014 0.000 2.575 168 Q HA 0.629 4.969 4.340 -0.000 0.000 0.290 168 Q C 0.545 176.487 176.000 -0.097 0.000 0.963 168 Q CA -0.482 55.285 55.803 -0.061 0.000 0.783 168 Q CB 1.158 29.926 28.738 0.050 0.000 1.467 168 Q HN -0.026 nan 8.270 nan 0.000 0.402 169 L N -0.730 120.410 121.223 -0.137 0.000 5.704 169 L HA -0.460 3.879 4.340 -0.000 0.000 0.053 169 L C 1.599 178.356 176.870 -0.189 0.000 2.571 169 L CA 1.744 56.495 54.840 -0.148 0.000 1.641 169 L CB -1.734 40.241 42.059 -0.139 0.000 2.792 169 L HN 1.013 nan 8.230 nan 0.000 0.961 170 A N -1.508 121.134 122.820 -0.296 0.000 2.119 170 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 170 A C 1.250 178.578 177.584 -0.427 0.000 1.152 170 A CA 1.578 53.367 52.037 -0.413 0.000 0.708 170 A CB -0.476 18.147 19.000 -0.630 0.000 0.805 170 A HN 0.572 nan 8.150 nan 0.000 0.460 171 Y N -1.251 119.031 120.300 -0.031 0.000 2.681 171 Y HA 0.247 4.797 4.550 -0.000 0.000 0.267 171 Y C 1.467 177.353 175.900 -0.023 0.000 1.166 171 Y CA -0.697 57.405 58.100 0.003 0.000 1.209 171 Y CB 0.172 38.633 38.460 0.002 0.000 1.161 171 Y HN 0.238 nan 8.280 nan 0.000 0.534 172 L N 0.015 121.215 121.223 -0.038 0.000 2.034 172 L HA -0.267 4.073 4.340 -0.000 0.000 0.217 172 L C 1.171 177.851 176.870 -0.316 0.000 1.077 172 L CA 2.208 56.862 54.840 -0.311 0.000 0.769 172 L CB -0.547 41.119 42.059 -0.655 0.000 0.890 172 L HN 0.270 nan 8.230 nan 0.000 0.435 173 F N -1.437 118.571 119.950 0.098 0.000 2.693 173 F HA 0.219 4.746 4.527 -0.000 0.000 0.303 173 F C 0.413 176.287 175.800 0.124 0.000 1.097 173 F CA -0.834 57.240 58.000 0.124 0.000 1.330 173 F CB -0.150 38.908 39.000 0.097 0.000 1.067 173 F HN -0.084 nan 8.300 nan 0.000 0.565 174 L N 2.585 123.954 121.223 0.243 0.000 2.350 174 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 174 L C -2.161 174.800 176.870 0.151 0.000 1.099 174 L CA -2.078 52.875 54.840 0.188 0.000 0.808 174 L CB -0.164 41.990 42.059 0.159 0.000 1.149 174 L HN -0.216 nan 8.230 nan 0.000 0.442 175 P HA 0.034 nan 4.420 nan 0.000 0.282 175 P C -0.582 176.733 177.300 0.025 0.000 1.274 175 P CA -0.397 62.765 63.100 0.103 0.000 0.770 175 P CB 0.519 32.287 31.700 0.113 0.000 0.867 176 N N 3.548 122.275 118.700 0.044 0.000 2.412 176 N HA -0.052 4.688 4.740 -0.000 0.000 0.254 176 N C 0.697 176.090 175.510 -0.196 0.000 1.232 176 N CA 0.391 53.431 53.050 -0.017 0.000 0.880 176 N CB 0.580 39.070 38.487 0.004 0.000 1.076 176 N HN 0.336 nan 8.380 nan 0.000 0.458 177 Q N 2.208 121.862 119.800 -0.243 0.000 2.198 177 Q HA 0.145 4.485 4.340 -0.000 0.000 0.209 177 Q C 1.208 177.142 176.000 -0.109 0.000 0.848 177 Q CA -0.140 55.392 55.803 -0.450 0.000 0.974 177 Q CB 0.360 28.839 28.738 -0.433 0.000 1.115 177 Q HN 0.683 nan 8.270 nan 0.000 0.494 178 A N 0.849 123.662 122.820 -0.012 0.000 1.978 178 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 178 A C 1.940 179.562 177.584 0.064 0.000 1.170 178 A CA 1.237 53.315 52.037 0.069 0.000 0.636 178 A CB 0.017 19.117 19.000 0.167 0.000 0.810 178 A HN 0.154 nan 8.150 nan 0.000 0.448 179 Q N -0.180 119.683 119.800 0.105 0.000 2.424 179 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 179 Q C -0.151 175.969 176.000 0.201 0.000 0.933 179 Q CA 0.311 56.203 55.803 0.147 0.000 0.929 179 Q CB -0.035 28.791 28.738 0.147 0.000 1.037 179 Q HN 0.824 nan 8.270 nan 0.000 0.511 180 H N 0.521 119.592 119.070 0.001 0.000 2.511 180 H HA 0.317 4.873 4.556 -0.000 0.000 0.346 180 H C 0.310 175.647 175.328 0.015 0.000 1.128 180 H CA -0.006 56.052 56.048 0.018 0.000 1.342 180 H CB 1.184 30.952 29.762 0.009 0.000 1.470 180 H HN -0.005 nan 8.280 nan 0.000 0.546 181 T N -0.243 114.404 114.554 0.155 0.000 2.906 181 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 181 T C -2.893 171.920 174.700 0.190 0.000 1.075 181 T CA -2.179 60.008 62.100 0.146 0.000 1.005 181 T CB 2.133 71.060 68.868 0.098 0.000 1.136 181 T HN 0.341 nan 8.240 nan 0.000 0.498 182 P HA 0.246 nan 4.420 nan 0.000 0.275 182 P C 0.211 177.614 177.300 0.170 0.000 1.228 182 P CA -0.142 63.088 63.100 0.217 0.000 0.786 182 P CB 0.548 32.414 31.700 0.277 0.000 0.927 183 T N -0.985 113.650 114.554 0.135 0.000 2.849 183 T HA 0.096 4.446 4.350 -0.000 0.000 0.284 183 T C 1.326 176.084 174.700 0.097 0.000 1.004 183 T CA -0.512 61.651 62.100 0.104 0.000 1.021 183 T CB 0.684 69.601 68.868 0.081 0.000 1.013 183 T HN 0.297 nan 8.240 nan 0.000 0.527 184 Q N 0.337 120.185 119.800 0.080 0.000 2.226 184 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 184 Q C 2.268 178.300 176.000 0.054 0.000 0.975 184 Q CA 1.686 57.532 55.803 0.071 0.000 0.866 184 Q CB -0.181 28.590 28.738 0.056 0.000 0.915 184 Q HN 0.822 nan 8.270 nan 0.000 0.440 185 Q N 0.126 119.953 119.800 0.045 0.000 2.016 185 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 185 Q C 1.943 177.952 176.000 0.015 0.000 0.978 185 Q CA 1.358 57.177 55.803 0.027 0.000 0.833 185 Q CB -0.044 28.708 28.738 0.024 0.000 0.895 185 Q HN 0.420 nan 8.270 nan 0.000 0.427 186 E N 0.484 120.700 120.200 0.027 0.000 2.085 186 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 186 E C 1.957 178.538 176.600 -0.032 0.000 0.994 186 E CA 0.962 57.362 56.400 0.001 0.000 0.801 186 E CB -0.142 29.587 29.700 0.048 0.000 0.743 186 E HN 0.147 nan 8.360 nan 0.000 0.453 187 L N 1.612 122.859 121.223 0.041 0.000 2.046 187 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 187 L C 1.633 178.527 176.870 0.039 0.000 1.077 187 L CA 1.622 56.514 54.840 0.086 0.000 0.747 187 L CB -0.324 41.824 42.059 0.150 0.000 0.896 187 L HN 0.051 nan 8.230 nan 0.000 0.432 188 N N -0.364 118.350 118.700 0.023 0.000 2.309 188 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 188 N C 1.591 177.086 175.510 -0.026 0.000 1.018 188 N CA 1.232 54.288 53.050 0.012 0.000 0.876 188 N CB -0.427 38.069 38.487 0.014 0.000 0.972 188 N HN 0.466 nan 8.380 nan 0.000 0.434 189 G N 0.102 108.866 108.800 -0.061 0.000 3.141 189 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.218 189 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.218 189 G C 0.138 174.925 174.900 -0.189 0.000 1.170 189 G CA -0.274 44.769 45.100 -0.094 0.000 0.769 189 G HN 0.146 nan 8.290 nan 0.000 0.546 190 K N 0.359 120.596 120.400 -0.272 0.000 3.096 190 K HA -0.188 4.132 4.320 -0.000 0.000 0.266 190 K C -0.688 175.363 176.600 -0.914 0.000 1.043 190 K CA 0.773 56.674 56.287 -0.643 0.000 0.758 190 K CB -0.850 31.450 32.500 -0.335 0.000 1.260 190 K HN 0.422 nan 8.250 nan 0.000 0.481 191 D N 0.620 120.641 120.400 -0.631 0.000 2.456 191 D HA 0.119 4.759 4.640 -0.000 0.000 0.219 191 D C -0.171 175.899 176.300 -0.384 0.000 1.126 191 D CA -0.301 53.455 54.000 -0.407 0.000 0.890 191 D CB 0.117 40.818 40.800 -0.165 0.000 1.025 191 D HN 0.251 nan 8.370 nan 0.000 0.511 192 Y N 2.505 122.684 120.300 -0.201 0.000 2.746 192 Y HA 0.050 4.600 4.550 -0.000 0.000 0.312 192 Y C 2.081 177.881 175.900 -0.167 0.000 1.117 192 Y CA -0.604 57.215 58.100 -0.468 0.000 1.324 192 Y CB 0.075 38.136 38.460 -0.665 0.000 1.173 192 Y HN 0.587 nan 8.280 nan 0.000 0.529 193 H N 0.466 119.534 119.070 -0.002 0.000 2.489 193 H HA -0.122 4.434 4.556 -0.000 0.000 0.293 193 H C 1.583 176.971 175.328 0.100 0.000 1.066 193 H CA 1.781 57.856 56.048 0.046 0.000 1.305 193 H CB 0.172 29.947 29.762 0.021 0.000 1.386 193 H HN 0.442 nan 8.280 nan 0.000 0.551 194 T N -2.453 112.061 114.554 -0.067 0.000 3.148 194 T HA -0.021 4.329 4.350 -0.000 0.000 0.253 194 T C 1.018 175.849 174.700 0.218 0.000 1.134 194 T CA -0.123 61.962 62.100 -0.026 0.000 1.051 194 T CB -0.952 67.996 68.868 0.134 0.000 0.959 194 T HN 0.408 nan 8.240 nan 0.000 0.525 195 Y N 2.314 122.645 120.300 0.052 0.000 2.851 195 Y HA 0.394 4.944 4.550 -0.000 0.000 0.369 195 Y C 0.473 176.397 175.900 0.040 0.000 1.226 195 Y CA -0.933 57.204 58.100 0.063 0.000 1.949 195 Y CB -0.683 37.823 38.460 0.077 0.000 2.059 195 Y HN 0.177 nan 8.280 nan 0.000 0.420 196 M N 0.074 119.758 119.600 0.140 0.000 2.395 196 M HA 0.455 4.935 4.480 -0.000 0.000 0.307 196 M C 0.503 176.851 176.300 0.080 0.000 1.091 196 M CA -0.683 54.666 55.300 0.082 0.000 0.919 196 M CB 2.247 34.860 32.600 0.023 0.000 1.662 196 M HN 0.472 nan 8.290 nan 0.000 0.440 197 G N 2.020 110.872 108.800 0.087 0.000 2.298 197 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.287 197 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.287 197 G C -0.524 174.477 174.900 0.168 0.000 1.075 197 G CA -0.075 45.103 45.100 0.131 0.000 0.960 197 G HN 0.530 nan 8.290 nan 0.000 0.502 198 K N -1.197 119.251 120.400 0.081 0.000 2.466 198 K HA 0.743 5.063 4.320 -0.000 0.000 0.260 198 K C -0.523 176.019 176.600 -0.097 0.000 1.011 198 K CA -0.943 55.387 56.287 0.071 0.000 0.871 198 K CB 2.410 34.899 32.500 -0.019 0.000 1.404 198 K HN 0.207 nan 8.250 nan 0.000 0.450 199 V N 2.632 122.505 119.914 -0.069 0.000 2.357 199 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 199 V C -0.095 176.026 176.094 0.044 0.000 1.018 199 V CA -0.821 61.434 62.300 -0.075 0.000 0.841 199 V CB 1.127 32.925 31.823 -0.042 0.000 0.991 199 V HN 0.461 nan 8.190 nan 0.000 0.437 200 L N 4.920 126.147 121.223 0.007 0.000 2.360 200 L HA 0.694 5.034 4.340 -0.000 0.000 0.271 200 L C 0.136 176.944 176.870 -0.103 0.000 1.057 200 L CA -0.648 54.170 54.840 -0.036 0.000 0.803 200 L CB 1.398 43.412 42.059 -0.074 0.000 1.207 200 L HN 0.555 nan 8.230 nan 0.000 0.445 201 R N 3.098 123.496 120.500 -0.171 0.000 2.476 201 R HA 0.722 5.062 4.340 -0.000 0.000 0.305 201 R C -1.692 174.474 176.300 -0.223 0.000 0.965 201 R CA -0.502 55.316 56.100 -0.469 0.000 0.867 201 R CB 1.193 31.086 30.300 -0.677 0.000 1.176 201 R HN 0.635 nan 8.270 nan 0.000 0.447 202 L N 0.933 122.020 121.223 -0.228 0.000 2.393 202 L HA 0.627 4.967 4.340 -0.000 0.000 0.260 202 L C -0.558 176.247 176.870 -0.109 0.000 1.002 202 L CA -1.511 53.295 54.840 -0.057 0.000 0.818 202 L CB 1.683 43.754 42.059 0.020 0.000 1.369 202 L HN 0.392 nan 8.230 nan 0.000 0.412 203 N N 0.743 119.415 118.700 -0.046 0.000 2.415 203 N HA 0.205 4.945 4.740 -0.000 0.000 0.248 203 N C 0.953 176.426 175.510 -0.061 0.000 1.271 203 N CA -0.171 52.846 53.050 -0.054 0.000 0.913 203 N CB 1.308 39.782 38.487 -0.020 0.000 1.129 203 N HN 0.725 nan 8.380 nan 0.000 0.444 204 L N 0.473 121.658 121.223 -0.064 0.000 2.450 204 L HA -0.183 4.157 4.340 -0.000 0.000 0.224 204 L C 1.126 177.995 176.870 -0.002 0.000 1.149 204 L CA 1.053 55.856 54.840 -0.062 0.000 0.816 204 L CB -0.313 41.734 42.059 -0.019 0.000 0.932 204 L HN 0.579 nan 8.230 nan 0.000 0.449 205 D N -1.633 118.761 120.400 -0.008 0.000 2.349 205 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 205 D C 1.422 177.724 176.300 0.003 0.000 1.063 205 D CA 0.695 54.693 54.000 -0.005 0.000 0.847 205 D CB 0.451 41.245 40.800 -0.009 0.000 0.933 205 D HN 0.161 nan 8.370 nan 0.000 0.513 206 G N 0.208 109.010 108.800 0.003 0.000 2.194 206 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 206 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 206 G C 0.492 175.464 174.900 0.121 0.000 0.987 206 G CA 0.316 45.423 45.100 0.011 0.000 0.635 206 G HN 0.773 nan 8.290 nan 0.000 0.520 207 S N 0.005 115.769 115.700 0.107 0.000 2.624 207 S HA 0.673 5.143 4.470 -0.000 0.000 0.263 207 S C 0.527 175.190 174.600 0.105 0.000 1.287 207 S CA -0.542 57.739 58.200 0.135 0.000 0.990 207 S CB 1.282 64.516 63.200 0.057 0.000 0.950 207 S HN 0.603 nan 8.310 nan 0.000 0.561 208 I N 2.122 122.668 120.570 -0.041 0.000 2.379 208 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 208 I C -2.294 173.775 176.117 -0.080 0.000 1.063 208 I CA -2.190 58.990 61.300 -0.200 0.000 1.351 208 I CB 0.299 38.120 38.000 -0.299 0.000 1.410 208 I HN 0.398 nan 8.210 nan 0.000 0.505 209 P HA -0.005 nan 4.420 nan 0.000 0.263 209 P C 0.298 177.583 177.300 -0.024 0.000 1.195 209 P CA -0.179 62.898 63.100 -0.038 0.000 0.762 209 P CB 0.421 32.093 31.700 -0.048 0.000 0.799 210 K N 2.530 122.921 120.400 -0.014 0.000 2.211 210 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 210 K C 0.874 177.474 176.600 0.001 0.000 1.047 210 K CA 1.510 57.793 56.287 -0.007 0.000 0.935 210 K CB -0.472 32.026 32.500 -0.003 0.000 0.728 210 K HN 0.615 nan 8.250 nan 0.000 0.452 211 D N 0.013 120.418 120.400 0.009 0.000 2.325 211 D HA -0.015 4.625 4.640 -0.000 0.000 0.225 211 D C 0.049 176.378 176.300 0.048 0.000 1.096 211 D CA -0.283 53.732 54.000 0.024 0.000 0.844 211 D CB -0.487 40.333 40.800 0.032 0.000 0.925 211 D HN -0.158 nan 8.370 nan 0.000 0.513 212 N N 2.488 121.215 118.700 0.045 0.000 2.415 212 N HA 0.154 4.894 4.740 -0.000 0.000 0.248 212 N C -2.217 173.314 175.510 0.035 0.000 1.271 212 N CA -1.174 51.931 53.050 0.091 0.000 0.913 212 N CB 0.358 38.895 38.487 0.082 0.000 1.129 212 N HN 0.093 nan 8.380 nan 0.000 0.444 213 P HA -0.003 nan 4.420 nan 0.000 0.270 213 P C -0.644 176.499 177.300 -0.262 0.000 1.223 213 P CA -0.117 62.859 63.100 -0.206 0.000 0.785 213 P CB 0.562 32.038 31.700 -0.373 0.000 0.923 214 S N 1.162 116.644 115.700 -0.363 0.000 2.437 214 S HA 0.593 5.063 4.470 -0.000 0.000 0.305 214 S C -1.272 173.100 174.600 -0.381 0.000 1.109 214 S CA -0.601 57.459 58.200 -0.233 0.000 1.099 214 S CB -0.562 62.566 63.200 -0.121 0.000 1.004 214 S HN 0.213 nan 8.310 nan 0.000 0.475 215 F N 4.077 124.052 119.950 0.042 0.000 2.477 215 F HA 0.460 4.987 4.527 -0.000 0.000 0.335 215 F C 0.930 176.759 175.800 0.049 0.000 1.130 215 F CA -0.869 57.160 58.000 0.048 0.000 0.948 215 F CB 1.354 40.395 39.000 0.069 0.000 1.154 215 F HN 0.613 nan 8.300 nan 0.000 0.439 216 N N 2.477 121.296 118.700 0.198 0.000 2.708 216 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 216 N C 0.998 176.562 175.510 0.090 0.000 1.097 216 N CA 1.368 54.492 53.050 0.123 0.000 0.710 216 N CB -1.062 37.502 38.487 0.129 0.000 1.032 216 N HN 1.165 nan 8.380 nan 0.000 0.551 217 G N -2.915 105.925 108.800 0.067 0.000 2.175 217 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 217 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 217 G C -0.159 174.777 174.900 0.058 0.000 0.982 217 G CA 0.239 45.367 45.100 0.046 0.000 0.641 217 G HN 0.516 nan 8.290 nan 0.000 0.527 218 V N 0.339 120.308 119.914 0.092 0.000 2.709 218 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 218 V C 0.206 176.371 176.094 0.119 0.000 1.062 218 V CA -0.974 61.388 62.300 0.104 0.000 0.901 218 V CB 2.211 34.114 31.823 0.133 0.000 1.003 218 V HN 0.270 nan 8.190 nan 0.000 0.425 219 V N 4.197 124.162 119.914 0.084 0.000 2.364 219 V HA 0.585 4.705 4.120 -0.000 0.000 0.272 219 V C 0.509 176.652 176.094 0.082 0.000 1.036 219 V CA 0.189 62.533 62.300 0.073 0.000 0.880 219 V CB 1.061 32.900 31.823 0.025 0.000 0.991 219 V HN 1.126 nan 8.190 nan 0.000 0.460 220 S N 2.669 118.442 115.700 0.123 0.000 2.855 220 S HA 0.421 4.891 4.470 -0.000 0.000 0.308 220 S C 0.750 175.327 174.600 -0.038 0.000 1.077 220 S CA -0.562 57.697 58.200 0.100 0.000 0.896 220 S CB 0.858 64.246 63.200 0.314 0.000 1.339 220 S HN 0.626 nan 8.310 nan 0.000 0.602 221 H N -0.328 118.781 119.070 0.066 0.000 2.547 221 H HA 0.400 4.956 4.556 -0.000 0.000 0.272 221 H C -0.101 175.114 175.328 -0.189 0.000 0.989 221 H CA 0.368 56.344 56.048 -0.120 0.000 1.214 221 H CB -0.386 29.235 29.762 -0.236 0.000 1.389 221 H HN 0.309 nan 8.280 nan 0.000 0.577 222 I N 0.802 121.323 120.570 -0.082 0.000 2.618 222 I HA -0.181 3.989 4.170 -0.000 0.000 0.284 222 I C 0.803 177.085 176.117 0.274 0.000 1.146 222 I CA 0.346 61.636 61.300 -0.017 0.000 1.425 222 I CB 0.535 38.488 38.000 -0.077 0.000 1.383 222 I HN 0.226 nan 8.210 nan 0.000 0.562 223 Y N 5.365 125.738 120.300 0.122 0.000 2.422 223 Y HA 0.093 4.643 4.550 -0.000 0.000 0.291 223 Y C 1.111 177.227 175.900 0.359 0.000 1.144 223 Y CA 0.523 58.755 58.100 0.220 0.000 1.208 223 Y CB 0.547 39.089 38.460 0.137 0.000 1.195 223 Y HN 0.655 nan 8.280 nan 0.000 0.535 224 T N -0.039 114.709 114.554 0.322 0.000 2.883 224 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 224 T C -0.895 173.928 174.700 0.206 0.000 1.117 224 T CA -0.492 61.799 62.100 0.319 0.000 1.006 224 T CB 1.892 71.018 68.868 0.431 0.000 1.191 224 T HN 0.349 nan 8.240 nan 0.000 0.508 225 L N -1.994 119.314 121.223 0.141 0.000 2.301 225 L HA 0.898 5.238 4.340 -0.000 0.000 0.249 225 L C 0.445 177.298 176.870 -0.029 0.000 1.069 225 L CA -0.742 54.122 54.840 0.039 0.000 0.865 225 L CB 1.195 43.133 42.059 -0.201 0.000 1.467 225 L HN 1.302 nan 8.230 nan 0.000 0.419 226 G N 0.315 109.110 108.800 -0.009 0.000 2.248 226 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.263 226 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.263 226 G C -0.376 174.465 174.900 -0.098 0.000 1.082 226 G CA 0.124 45.208 45.100 -0.027 0.000 0.863 226 G HN 0.931 nan 8.290 nan 0.000 0.495 227 H N -1.309 117.842 119.070 0.135 0.000 2.569 227 H HA 0.511 5.067 4.556 -0.000 0.000 0.357 227 H C 0.992 176.280 175.328 -0.066 0.000 1.153 227 H CA -0.327 55.729 56.048 0.014 0.000 1.193 227 H CB 2.057 31.769 29.762 -0.083 0.000 1.602 227 H HN 0.280 nan 8.280 nan 0.000 0.523 228 R N 1.001 121.316 120.500 -0.310 0.000 1.950 228 R HA 0.021 4.361 4.340 -0.000 0.000 0.200 228 R C -0.169 175.846 176.300 -0.474 0.000 1.476 228 R CA 0.362 56.008 56.100 -0.757 0.000 1.145 228 R CB 0.249 29.587 30.300 -1.602 0.000 0.942 228 R HN 0.429 nan 8.270 nan 0.000 0.484 229 N N 1.215 119.593 118.700 -0.536 0.000 2.727 229 N HA 0.261 5.001 4.740 -0.000 0.000 0.252 229 N C -2.811 172.530 175.510 -0.282 0.000 1.283 229 N CA -2.106 50.707 53.050 -0.396 0.000 0.782 229 N CB 1.872 40.016 38.487 -0.572 0.000 1.199 229 N HN 0.078 nan 8.380 nan 0.000 0.520 230 P HA 0.215 nan 4.420 nan 0.000 0.274 230 P C -0.216 176.964 177.300 -0.200 0.000 1.470 230 P CA 0.065 63.023 63.100 -0.236 0.000 1.001 230 P CB 0.837 32.343 31.700 -0.324 0.000 1.332 231 Q N 1.423 121.134 119.800 -0.148 0.000 2.392 231 Q HA 0.193 4.533 4.340 -0.000 0.000 0.203 231 Q C 0.991 176.935 176.000 -0.094 0.000 0.917 231 Q CA 0.073 55.818 55.803 -0.098 0.000 0.939 231 Q CB 0.552 29.259 28.738 -0.053 0.000 1.063 231 Q HN 0.470 nan 8.270 nan 0.000 0.516 232 G N 0.736 109.466 108.800 -0.117 0.000 2.461 232 G HA2 0.602 4.562 3.960 -0.000 0.000 0.323 232 G HA3 0.602 4.562 3.960 -0.000 0.000 0.323 232 G C -1.769 173.044 174.900 -0.144 0.000 1.229 232 G CA -0.304 44.738 45.100 -0.097 0.000 0.941 232 G HN 0.032 nan 8.290 nan 0.000 0.477 233 L N 1.453 122.597 121.223 -0.131 0.000 2.614 233 L HA 0.784 5.124 4.340 -0.000 0.000 0.264 233 L C -0.644 176.118 176.870 -0.179 0.000 0.940 233 L CA -0.219 54.503 54.840 -0.197 0.000 0.903 233 L CB 1.899 43.836 42.059 -0.203 0.000 1.306 233 L HN 1.045 nan 8.230 nan 0.000 0.410 234 A N 3.930 126.587 122.820 -0.273 0.000 2.513 234 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 234 A C -1.515 175.856 177.584 -0.355 0.000 1.052 234 A CA -0.402 51.502 52.037 -0.221 0.000 0.714 234 A CB 0.684 19.593 19.000 -0.151 0.000 1.279 234 A HN 0.435 nan 8.150 nan 0.000 0.397 235 F N 1.586 121.393 119.950 -0.240 0.000 2.389 235 F HA 0.488 5.015 4.527 -0.000 0.000 0.337 235 F C 1.660 177.268 175.800 -0.321 0.000 1.112 235 F CA 0.903 58.737 58.000 -0.276 0.000 1.192 235 F CB 1.654 40.495 39.000 -0.265 0.000 1.185 235 F HN 0.666 nan 8.300 nan 0.000 0.552 236 T N -0.359 114.073 114.554 -0.204 0.000 2.912 236 T HA 0.327 4.677 4.350 -0.000 0.000 0.280 236 T C -2.022 172.503 174.700 -0.292 0.000 0.989 236 T CA -1.927 59.879 62.100 -0.491 0.000 0.995 236 T CB 1.542 69.830 68.868 -0.968 0.000 1.077 236 T HN 0.256 nan 8.240 nan 0.000 0.531 237 P HA -0.050 nan 4.420 nan 0.000 0.219 237 P C 0.792 178.052 177.300 -0.066 0.000 1.146 237 P CA 1.089 64.118 63.100 -0.117 0.000 0.808 237 P CB -0.327 31.350 31.700 -0.038 0.000 0.779 238 N N -1.962 116.703 118.700 -0.058 0.000 2.295 238 N HA 0.191 4.931 4.740 -0.000 0.000 0.221 238 N C 0.902 176.409 175.510 -0.004 0.000 1.129 238 N CA 0.300 53.352 53.050 0.004 0.000 0.836 238 N CB -0.347 38.185 38.487 0.075 0.000 1.040 238 N HN 0.017 nan 8.380 nan 0.000 0.494 239 G N 0.475 109.264 108.800 -0.019 0.000 2.159 239 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 239 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 239 G C -0.126 174.850 174.900 0.126 0.000 0.977 239 G CA -0.005 45.120 45.100 0.042 0.000 0.652 239 G HN 0.417 nan 8.290 nan 0.000 0.531 240 K N -0.702 119.719 120.400 0.035 0.000 2.090 240 K HA 0.653 4.973 4.320 -0.000 0.000 0.250 240 K C -0.446 176.063 176.600 -0.152 0.000 1.004 240 K CA -0.842 55.437 56.287 -0.014 0.000 0.919 240 K CB 1.338 33.818 32.500 -0.034 0.000 1.045 240 K HN 0.109 nan 8.250 nan 0.000 0.471 241 L N 3.327 124.388 121.223 -0.270 0.000 2.318 241 L HA 0.334 4.674 4.340 -0.000 0.000 0.277 241 L C -1.210 175.433 176.870 -0.378 0.000 1.008 241 L CA -0.200 54.286 54.840 -0.590 0.000 0.846 241 L CB 0.527 42.130 42.059 -0.759 0.000 1.220 241 L HN 0.479 nan 8.230 nan 0.000 0.423 242 L N 4.172 125.181 121.223 -0.356 0.000 2.399 242 L HA 0.591 4.931 4.340 -0.000 0.000 0.266 242 L C -0.056 176.661 176.870 -0.255 0.000 1.114 242 L CA -0.330 54.366 54.840 -0.240 0.000 0.804 242 L CB 1.350 43.300 42.059 -0.181 0.000 1.146 242 L HN 0.592 nan 8.230 nan 0.000 0.451 243 Q N 1.532 121.212 119.800 -0.200 0.000 2.391 243 Q HA 0.432 4.772 4.340 -0.000 0.000 0.279 243 Q C -1.740 174.163 176.000 -0.161 0.000 1.028 243 Q CA -0.547 55.133 55.803 -0.205 0.000 0.836 243 Q CB 2.629 31.212 28.738 -0.258 0.000 1.414 243 Q HN 0.716 nan 8.270 nan 0.000 0.397 244 S N 1.415 117.024 115.700 -0.152 0.000 2.542 244 S HA 0.767 5.237 4.470 -0.000 0.000 0.293 244 S C -0.889 173.617 174.600 -0.157 0.000 1.089 244 S CA -0.630 57.488 58.200 -0.137 0.000 0.961 244 S CB 2.328 65.468 63.200 -0.101 0.000 1.062 244 S HN 0.626 nan 8.310 nan 0.000 0.483 245 E N 1.182 121.282 120.200 -0.167 0.000 2.308 245 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 245 E C -1.162 175.302 176.600 -0.226 0.000 0.890 245 E CA -0.612 55.669 56.400 -0.198 0.000 0.754 245 E CB 1.462 31.054 29.700 -0.181 0.000 1.207 245 E HN 0.715 nan 8.360 nan 0.000 0.426 246 Q N 1.986 121.630 119.800 -0.261 0.000 2.296 246 Q HA 0.306 4.646 4.340 -0.000 0.000 0.262 246 Q C 0.133 175.893 176.000 -0.401 0.000 0.981 246 Q CA -0.004 55.636 55.803 -0.272 0.000 0.905 246 Q CB 1.597 30.180 28.738 -0.258 0.000 1.186 246 Q HN 0.631 nan 8.270 nan 0.000 0.399 247 G N 3.127 111.725 108.800 -0.337 0.000 2.531 247 G HA2 0.457 4.417 3.960 -0.000 0.000 0.313 247 G HA3 0.457 4.417 3.960 -0.000 0.000 0.313 247 G C -2.081 172.624 174.900 -0.326 0.000 1.238 247 G CA -1.013 43.828 45.100 -0.431 0.000 0.994 247 G HN 0.339 nan 8.290 nan 0.000 0.493 248 P HA -0.001 nan 4.420 nan 0.000 0.224 248 P C 0.474 177.698 177.300 -0.127 0.000 1.190 248 P CA 0.486 63.503 63.100 -0.137 0.000 0.644 248 P CB 0.530 32.237 31.700 0.011 0.000 0.895 249 N N -1.057 117.418 118.700 -0.376 0.000 2.467 249 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 249 N C 0.586 175.997 175.510 -0.164 0.000 1.106 249 N CA 0.312 52.963 53.050 -0.665 0.000 0.892 249 N CB -0.209 37.301 38.487 -1.628 0.000 0.969 249 N HN 0.362 nan 8.380 nan 0.000 0.454 250 S N -1.896 113.744 115.700 -0.099 0.000 2.688 250 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 250 S C -1.208 173.344 174.600 -0.081 0.000 1.175 250 S CA -0.912 57.282 58.200 -0.010 0.000 0.818 250 S CB 1.784 65.014 63.200 0.049 0.000 1.157 250 S HN 0.071 nan 8.310 nan 0.000 0.482 251 D N 0.934 121.292 120.400 -0.070 0.000 2.699 251 D HA -0.099 4.541 4.640 -0.000 0.000 0.239 251 D C -1.018 175.161 176.300 -0.202 0.000 1.136 251 D CA 1.071 54.988 54.000 -0.137 0.000 0.668 251 D CB -1.239 39.474 40.800 -0.146 0.000 1.060 251 D HN 0.586 nan 8.370 nan 0.000 0.429 252 D N 1.104 121.382 120.400 -0.204 0.000 2.378 252 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 252 D C 0.934 177.091 176.300 -0.238 0.000 1.180 252 D CA 0.710 54.575 54.000 -0.226 0.000 0.895 252 D CB 0.773 41.443 40.800 -0.218 0.000 1.192 252 D HN 0.281 nan 8.370 nan 0.000 0.438 253 E N 0.239 120.307 120.200 -0.219 0.000 2.312 253 E HA 0.452 4.801 4.350 -0.000 0.000 0.267 253 E C -0.556 175.940 176.600 -0.174 0.000 0.894 253 E CA -0.864 55.415 56.400 -0.201 0.000 0.773 253 E CB 2.046 31.644 29.700 -0.170 0.000 1.241 253 E HN 0.196 nan 8.360 nan 0.000 0.432 254 I N 2.517 122.992 120.570 -0.158 0.000 2.330 254 I HA 0.333 4.502 4.170 -0.000 0.000 0.289 254 I C -0.348 175.711 176.117 -0.096 0.000 1.001 254 I CA -0.585 60.639 61.300 -0.126 0.000 1.193 254 I CB 0.486 38.418 38.000 -0.114 0.000 1.345 254 I HN 0.418 nan 8.210 nan 0.000 0.461 255 N N 5.075 123.721 118.700 -0.091 0.000 2.328 255 N HA 0.492 5.232 4.740 -0.000 0.000 0.299 255 N C -1.219 174.258 175.510 -0.055 0.000 1.179 255 N CA -0.684 52.341 53.050 -0.042 0.000 0.793 255 N CB 2.983 41.444 38.487 -0.044 0.000 1.366 255 N HN 0.246 nan 8.380 nan 0.000 0.493 256 L N 2.298 123.532 121.223 0.019 0.000 2.287 256 L HA 0.463 4.802 4.340 -0.000 0.000 0.287 256 L C -0.744 176.165 176.870 0.065 0.000 1.022 256 L CA -0.645 54.197 54.840 0.002 0.000 0.814 256 L CB 0.585 42.655 42.059 0.018 0.000 1.217 256 L HN 0.396 nan 8.230 nan 0.000 0.420 257 I N 6.406 126.957 120.570 -0.032 0.000 2.337 257 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 257 I C 0.056 176.254 176.117 0.136 0.000 1.046 257 I CA -0.370 60.936 61.300 0.010 0.000 1.324 257 I CB 1.149 39.098 38.000 -0.084 0.000 1.409 257 I HN 0.361 nan 8.210 nan 0.000 0.494 258 V N 4.095 124.132 119.914 0.206 0.000 2.604 258 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 258 V C 0.112 176.153 176.094 -0.088 0.000 1.043 258 V CA -1.274 61.081 62.300 0.092 0.000 0.888 258 V CB 1.781 33.645 31.823 0.069 0.000 0.995 258 V HN 0.795 nan 8.190 nan 0.000 0.429 259 K N 3.184 123.416 120.400 -0.280 0.000 2.504 259 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 259 K C 1.274 177.682 176.600 -0.319 0.000 1.025 259 K CA 1.459 57.343 56.287 -0.671 0.000 1.093 259 K CB -0.294 32.026 32.500 -0.299 0.000 0.873 259 K HN 2.060 nan 8.250 nan 0.000 0.483 260 G N 2.586 111.231 108.800 -0.259 0.000 2.184 260 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 260 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 260 G C 0.437 175.451 174.900 0.188 0.000 0.975 260 G CA 0.082 45.148 45.100 -0.056 0.000 0.642 260 G HN 1.005 nan 8.290 nan 0.000 0.536 261 G N -0.370 108.523 108.800 0.156 0.000 2.554 261 G HA2 0.384 4.344 3.960 -0.000 0.000 0.238 261 G HA3 0.384 4.344 3.960 -0.000 0.000 0.238 261 G C -0.057 174.959 174.900 0.193 0.000 1.259 261 G CA 0.362 45.525 45.100 0.105 0.000 0.843 261 G HN 0.510 nan 8.290 nan 0.000 0.582 262 N N 0.561 119.247 118.700 -0.023 0.000 2.479 262 N HA 0.198 4.938 4.740 -0.000 0.000 0.261 262 N C -0.640 174.803 175.510 -0.111 0.000 0.979 262 N CA -0.694 52.410 53.050 0.090 0.000 0.930 262 N CB 1.147 39.787 38.487 0.255 0.000 1.172 262 N HN 0.410 nan 8.380 nan 0.000 0.499 263 Y N 1.960 122.207 120.300 -0.089 0.000 2.470 263 Y HA 0.237 4.787 4.550 -0.000 0.000 0.284 263 Y C 1.888 177.838 175.900 0.084 0.000 1.188 263 Y CA 0.489 58.507 58.100 -0.137 0.000 1.269 263 Y CB 0.128 38.302 38.460 -0.477 0.000 1.094 263 Y HN 0.819 nan 8.280 nan 0.000 0.518 264 G N -0.661 108.271 108.800 0.219 0.000 2.347 264 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.247 264 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.247 264 G C 0.499 175.148 174.900 -0.417 0.000 1.037 264 G CA 0.129 45.145 45.100 -0.140 0.000 0.622 264 G HN 0.472 nan 8.290 nan 0.000 0.521 265 W N 3.118 124.220 121.300 -0.330 0.000 2.181 265 W HA 0.395 5.055 4.660 -0.000 0.000 0.335 265 W C -1.356 174.926 176.519 -0.395 0.000 1.310 265 W CA -0.793 56.337 57.345 -0.358 0.000 1.226 265 W CB 1.210 30.531 29.460 -0.232 0.000 1.155 265 W HN 0.155 nan 8.180 nan 0.000 0.565 266 P HA -0.043 nan 4.420 nan 0.000 0.261 266 P C 0.752 177.147 177.300 -1.509 0.000 1.268 266 P CA 0.634 62.388 63.100 -2.244 0.000 0.833 266 P CB 0.206 30.599 31.700 -2.179 0.000 1.231 267 N N 0.172 118.085 118.700 -1.313 0.000 2.289 267 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 267 N C 0.366 175.531 175.510 -0.575 0.000 1.016 267 N CA 1.031 53.468 53.050 -1.020 0.000 0.872 267 N CB 0.215 37.771 38.487 -1.551 0.000 0.973 267 N HN 0.111 nan 8.380 nan 0.000 0.433 268 V N 0.263 119.820 119.914 -0.595 0.000 2.686 268 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 268 V C -0.649 175.349 176.094 -0.160 0.000 1.065 268 V CA -1.127 60.994 62.300 -0.298 0.000 0.894 268 V CB 1.777 33.316 31.823 -0.473 0.000 1.004 268 V HN 0.047 nan 8.190 nan 0.000 0.424 269 A N 3.400 126.090 122.820 -0.216 0.000 2.258 269 A HA 0.884 5.204 4.320 -0.000 0.000 0.316 269 A C 0.779 178.291 177.584 -0.120 0.000 1.279 269 A CA 0.381 52.265 52.037 -0.255 0.000 0.876 269 A CB 0.479 19.034 19.000 -0.742 0.000 1.170 269 A HN 2.174 nan 8.150 nan 0.000 0.520 270 G N 1.631 110.371 108.800 -0.099 0.000 2.509 270 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.259 270 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.259 270 G C -0.012 174.855 174.900 -0.054 0.000 1.169 270 G CA 0.300 45.289 45.100 -0.184 0.000 0.953 270 G HN 1.010 nan 8.290 nan 0.000 0.563 271 Y N 1.136 121.520 120.300 0.140 0.000 2.357 271 Y HA 0.427 4.977 4.550 -0.000 0.000 0.340 271 Y C 1.420 177.430 175.900 0.182 0.000 1.260 271 Y CA 0.511 58.734 58.100 0.205 0.000 1.425 271 Y CB 0.658 39.198 38.460 0.133 0.000 1.326 271 Y HN 0.470 nan 8.280 nan 0.000 0.580 272 K N 2.650 123.278 120.400 0.379 0.000 2.155 272 K HA -0.005 4.315 4.320 -0.000 0.000 0.240 272 K C -0.798 175.900 176.600 0.163 0.000 1.193 272 K CA -0.038 56.333 56.287 0.139 0.000 1.104 272 K CB -0.435 32.075 32.500 0.017 0.000 1.558 272 K HN 0.774 nan 8.250 nan 0.000 0.313 273 D N 0.630 121.133 120.400 0.171 0.000 2.500 273 D HA 0.000 4.640 4.640 -0.000 0.000 0.217 273 D C -0.378 175.990 176.300 0.114 0.000 1.159 273 D CA -0.298 53.784 54.000 0.138 0.000 0.828 273 D CB 0.207 41.102 40.800 0.159 0.000 1.039 273 D HN 0.285 nan 8.370 nan 0.000 0.512 274 D N -0.048 120.423 120.400 0.118 0.000 2.792 274 D HA -0.189 4.451 4.640 -0.000 0.000 0.231 274 D C -0.750 175.618 176.300 0.113 0.000 1.160 274 D CA 1.005 55.068 54.000 0.105 0.000 0.697 274 D CB -1.658 39.185 40.800 0.072 0.000 1.070 274 D HN 0.266 nan 8.370 nan 0.000 0.426 275 S N -1.356 114.429 115.700 0.143 0.000 2.566 275 S HA 0.519 4.989 4.470 -0.000 0.000 0.324 275 S C 1.182 175.889 174.600 0.178 0.000 1.081 275 S CA 0.467 58.751 58.200 0.139 0.000 1.105 275 S CB 1.269 64.545 63.200 0.126 0.000 0.981 275 S HN 0.711 nan 8.310 nan 0.000 0.464 276 G N 3.231 112.142 108.800 0.185 0.000 2.184 276 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 276 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 276 G C -0.266 174.833 174.900 0.332 0.000 0.975 276 G CA 0.933 46.188 45.100 0.259 0.000 0.642 276 G HN 1.102 nan 8.290 nan 0.000 0.536 277 Y N -0.160 120.206 120.300 0.109 0.000 2.552 277 Y HA 0.642 5.191 4.550 -0.000 0.000 0.337 277 Y C -0.642 175.287 175.900 0.049 0.000 1.094 277 Y CA -0.126 58.013 58.100 0.064 0.000 1.028 277 Y CB 1.464 39.960 38.460 0.060 0.000 1.321 277 Y HN 0.972 nan 8.280 nan 0.000 0.456 278 A N 3.421 125.764 122.820 -0.796 0.000 2.572 278 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 278 A C -2.640 174.414 177.584 -0.884 0.000 1.072 278 A CA -0.658 51.029 52.037 -0.583 0.000 0.691 278 A CB 1.042 19.886 19.000 -0.260 0.000 1.291 278 A HN 0.773 nan 8.150 nan 0.000 0.404 279 Y N 2.015 121.969 120.300 -0.576 0.000 2.535 279 Y HA 0.558 5.108 4.550 -0.000 0.000 0.349 279 Y C 0.213 175.922 175.900 -0.318 0.000 0.992 279 Y CA -1.137 56.697 58.100 -0.443 0.000 1.248 279 Y CB 0.363 38.648 38.460 -0.290 0.000 1.124 279 Y HN 0.843 nan 8.280 nan 0.000 0.520 280 A N 5.796 128.311 122.820 -0.508 0.000 2.260 280 A HA 0.274 4.594 4.320 -0.000 0.000 0.312 280 A C -0.258 176.867 177.584 -0.765 0.000 1.321 280 A CA -0.721 50.940 52.037 -0.627 0.000 0.928 280 A CB -0.212 18.509 19.000 -0.465 0.000 1.158 280 A HN 0.745 nan 8.150 nan 0.000 0.542 281 N N 2.797 120.958 118.700 -0.899 0.000 2.719 281 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 281 N C 0.133 175.449 175.510 -0.324 0.000 1.104 281 N CA -0.262 52.416 53.050 -0.619 0.000 0.981 281 N CB -0.230 37.902 38.487 -0.592 0.000 1.290 281 N HN 0.604 nan 8.380 nan 0.000 0.513 282 Y N 0.745 120.947 120.300 -0.164 0.000 2.333 282 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 282 Y C 2.506 178.474 175.900 0.113 0.000 1.144 282 Y CA 1.444 59.484 58.100 -0.101 0.000 1.228 282 Y CB -0.123 38.096 38.460 -0.401 0.000 0.985 282 Y HN 0.584 nan 8.280 nan 0.000 0.542 283 S N -0.464 115.361 115.700 0.210 0.000 2.469 283 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 283 S C 1.789 176.486 174.600 0.162 0.000 0.998 283 S CA 0.754 59.095 58.200 0.235 0.000 0.957 283 S CB -0.368 62.940 63.200 0.180 0.000 0.764 283 S HN 0.320 nan 8.310 nan 0.000 0.514 284 A N 0.432 123.299 122.820 0.079 0.000 2.348 284 A HA 0.782 5.101 4.320 -0.000 0.000 0.224 284 A C 1.026 178.621 177.584 0.019 0.000 1.227 284 A CA 0.138 52.194 52.037 0.031 0.000 0.885 284 A CB -0.476 18.508 19.000 -0.027 0.000 0.933 284 A HN 0.765 nan 8.150 nan 0.000 0.506 285 A N -0.527 122.334 122.820 0.068 0.000 2.466 285 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 285 A C 1.627 179.248 177.584 0.061 0.000 1.074 285 A CA 0.333 52.409 52.037 0.064 0.000 0.774 285 A CB 0.052 19.169 19.000 0.196 0.000 1.015 285 A HN 1.223 nan 8.150 nan 0.000 0.498 286 A N 1.731 124.569 122.820 0.029 0.000 1.978 286 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 286 A C 0.783 178.368 177.584 0.002 0.000 1.170 286 A CA 1.893 53.937 52.037 0.012 0.000 0.636 286 A CB -0.807 18.196 19.000 0.004 0.000 0.810 286 A HN 1.406 nan 8.150 nan 0.000 0.448 287 N N -3.732 114.972 118.700 0.007 0.000 2.598 287 N HA 0.305 5.045 4.740 -0.000 0.000 0.263 287 N C -0.716 174.692 175.510 -0.170 0.000 1.254 287 N CA -0.773 52.236 53.050 -0.067 0.000 0.863 287 N CB 0.831 39.287 38.487 -0.050 0.000 1.586 287 N HN -0.065 nan 8.380 nan 0.000 0.491 288 K N -0.221 119.916 120.400 -0.438 0.000 2.591 288 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 288 K C 0.473 176.757 176.600 -0.527 0.000 1.026 288 K CA 0.356 55.988 56.287 -1.092 0.000 1.127 288 K CB -0.025 31.894 32.500 -0.968 0.000 0.871 288 K HN 0.604 nan 8.250 nan 0.000 0.507 289 S N 0.771 116.377 115.700 -0.156 0.000 2.524 289 S HA 0.080 4.550 4.470 -0.000 0.000 0.215 289 S C 0.735 175.404 174.600 0.115 0.000 0.986 289 S CA -0.667 57.529 58.200 -0.006 0.000 0.911 289 S CB -0.070 63.120 63.200 -0.017 0.000 0.805 289 S HN 0.375 nan 8.310 nan 0.000 0.501 290 I N 0.154 120.850 120.570 0.210 0.000 2.779 290 I HA 0.473 4.643 4.170 -0.000 0.000 0.285 290 I C -0.176 176.108 176.117 0.278 0.000 1.134 290 I CA -0.675 60.769 61.300 0.240 0.000 1.398 290 I CB 0.608 38.764 38.000 0.260 0.000 1.404 290 I HN -0.172 nan 8.210 nan 0.000 0.587 291 K N 3.366 123.875 120.400 0.180 0.000 2.098 291 K HA 0.234 4.554 4.320 -0.000 0.000 0.261 291 K C -0.841 175.815 176.600 0.093 0.000 0.987 291 K CA -0.447 55.909 56.287 0.115 0.000 0.916 291 K CB 0.951 33.501 32.500 0.082 0.000 1.039 291 K HN 0.688 nan 8.250 nan 0.000 0.455 292 D N 2.575 122.940 120.400 -0.060 0.000 2.380 292 D HA 0.084 4.724 4.640 -0.000 0.000 0.230 292 D C 0.991 177.300 176.300 0.015 0.000 1.154 292 D CA -0.136 53.787 54.000 -0.128 0.000 0.859 292 D CB 0.493 41.036 40.800 -0.430 0.000 1.045 292 D HN 0.349 nan 8.370 nan 0.000 0.495 293 L N 3.670 124.945 121.223 0.087 0.000 2.349 293 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 293 L C 1.513 178.446 176.870 0.106 0.000 1.130 293 L CA 0.842 55.740 54.840 0.096 0.000 0.791 293 L CB -0.552 41.568 42.059 0.101 0.000 0.918 293 L HN 0.695 nan 8.230 nan 0.000 0.444 294 A N -0.030 122.835 122.820 0.074 0.000 2.846 294 A HA -0.212 4.108 4.320 -0.000 0.000 0.287 294 A C 0.978 178.565 177.584 0.005 0.000 1.469 294 A CA 0.844 52.926 52.037 0.075 0.000 0.757 294 A CB -1.595 17.551 19.000 0.243 0.000 1.033 294 A HN 0.585 nan 8.150 nan 0.000 0.516 295 Q N -0.133 119.649 119.800 -0.030 0.000 2.189 295 Q HA 0.224 4.564 4.340 -0.000 0.000 0.221 295 Q C 0.591 176.442 176.000 -0.248 0.000 0.848 295 Q CA 0.323 56.108 55.803 -0.031 0.000 1.007 295 Q CB -0.174 28.644 28.738 0.134 0.000 1.116 295 Q HN 0.877 nan 8.270 nan 0.000 0.481 296 N N 0.140 118.602 118.700 -0.398 0.000 2.741 296 N HA -0.265 4.474 4.740 -0.000 0.000 0.251 296 N C 0.678 176.065 175.510 -0.204 0.000 1.112 296 N CA 0.300 53.153 53.050 -0.328 0.000 0.750 296 N CB -0.545 37.571 38.487 -0.618 0.000 1.119 296 N HN 0.642 nan 8.380 nan 0.000 0.561 297 G N -1.917 106.786 108.800 -0.160 0.000 2.225 297 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 297 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 297 G C 0.786 175.602 174.900 -0.139 0.000 0.988 297 G CA 0.547 45.522 45.100 -0.208 0.000 0.625 297 G HN 0.332 nan 8.290 nan 0.000 0.527 298 V N 0.265 120.149 119.914 -0.050 0.000 2.358 298 V HA 0.102 4.222 4.120 -0.000 0.000 0.246 298 V C 1.406 177.517 176.094 0.028 0.000 1.047 298 V CA 2.246 64.561 62.300 0.025 0.000 1.035 298 V CB -0.161 31.747 31.823 0.142 0.000 0.658 298 V HN 0.423 nan 8.190 nan 0.000 0.452 299 K N 0.550 120.976 120.400 0.043 0.000 2.463 299 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 299 K C -1.153 175.467 176.600 0.034 0.000 0.942 299 K CA -0.204 56.109 56.287 0.043 0.000 0.814 299 K CB 2.510 35.054 32.500 0.073 0.000 1.122 299 K HN 0.192 nan 8.250 nan 0.000 0.425 300 V N -1.006 118.915 119.914 0.012 0.000 3.102 300 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 300 V C -0.298 175.811 176.094 0.024 0.000 1.135 300 V CA -1.154 61.158 62.300 0.020 0.000 1.022 300 V CB 1.686 33.474 31.823 -0.058 0.000 1.056 300 V HN 0.772 nan 8.190 nan 0.000 0.436 301 A N 1.835 124.691 122.820 0.059 0.000 2.386 301 A HA 0.805 5.125 4.320 -0.000 0.000 0.248 301 A C 0.829 178.424 177.584 0.018 0.000 1.082 301 A CA 0.116 52.188 52.037 0.058 0.000 0.789 301 A CB 0.157 19.221 19.000 0.106 0.000 1.025 301 A HN 2.396 nan 8.150 nan 0.000 0.490 302 A N 0.419 123.250 122.820 0.018 0.000 2.531 302 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 302 A C 1.578 179.162 177.584 0.000 0.000 1.062 302 A CA 0.906 52.943 52.037 0.000 0.000 0.760 302 A CB -0.601 18.404 19.000 0.008 0.000 0.995 302 A HN 2.743 nan 8.150 nan 0.000 0.501 303 G N 0.002 108.788 108.800 -0.023 0.000 2.213 303 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.226 303 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.226 303 G C 0.315 175.179 174.900 -0.060 0.000 0.992 303 G CA 0.232 45.319 45.100 -0.021 0.000 0.632 303 G HN 1.999 nan 8.290 nan 0.000 0.511 304 V N 3.056 122.893 119.914 -0.129 0.000 2.370 304 V HA 0.697 4.817 4.120 -0.000 0.000 0.283 304 V C -2.023 173.909 176.094 -0.270 0.000 1.023 304 V CA -2.081 60.057 62.300 -0.270 0.000 0.857 304 V CB 1.549 33.031 31.823 -0.569 0.000 0.985 304 V HN 0.136 nan 8.190 nan 0.000 0.443 305 P HA 0.246 nan 4.420 nan 0.000 0.271 305 P C -0.932 176.177 177.300 -0.318 0.000 1.226 305 P CA 0.129 63.092 63.100 -0.228 0.000 0.765 305 P CB 0.909 32.499 31.700 -0.183 0.000 0.835 306 V N 4.036 123.802 119.914 -0.248 0.000 2.459 306 V HA 0.424 4.543 4.120 -0.000 0.000 0.295 306 V C 0.273 176.264 176.094 -0.171 0.000 1.029 306 V CA -0.226 61.917 62.300 -0.261 0.000 0.874 306 V CB 2.002 33.700 31.823 -0.210 0.000 0.985 306 V HN 0.494 nan 8.190 nan 0.000 0.438 307 T N 4.701 119.165 114.554 -0.149 0.000 2.807 307 T HA 0.402 4.752 4.350 -0.000 0.000 0.279 307 T C -0.161 174.534 174.700 -0.008 0.000 0.993 307 T CA -0.731 61.350 62.100 -0.032 0.000 0.970 307 T CB 1.232 70.136 68.868 0.061 0.000 0.950 307 T HN 0.530 nan 8.240 nan 0.000 0.441 308 K N 1.980 122.383 120.400 0.006 0.000 2.219 308 K HA 0.131 4.451 4.320 -0.000 0.000 0.258 308 K C 1.225 177.860 176.600 0.058 0.000 1.008 308 K CA -0.262 56.036 56.287 0.018 0.000 0.928 308 K CB 0.832 33.346 32.500 0.022 0.000 0.983 308 K HN 0.665 nan 8.250 nan 0.000 0.484 309 E N 0.465 120.705 120.200 0.067 0.000 2.118 309 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 309 E C 1.736 178.392 176.600 0.094 0.000 0.992 309 E CA 1.691 58.132 56.400 0.067 0.000 0.804 309 E CB 0.000 29.739 29.700 0.065 0.000 0.741 309 E HN 0.617 nan 8.360 nan 0.000 0.458 310 S N 0.690 116.434 115.700 0.074 0.000 2.481 310 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 310 S C 1.490 176.130 174.600 0.066 0.000 0.996 310 S CA 0.710 58.948 58.200 0.063 0.000 0.942 310 S CB -0.089 63.139 63.200 0.046 0.000 0.768 310 S HN 0.249 nan 8.310 nan 0.000 0.520 311 E N -0.318 119.933 120.200 0.085 0.000 2.474 311 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 311 E C 0.059 176.736 176.600 0.130 0.000 1.041 311 E CA -0.509 55.937 56.400 0.076 0.000 0.874 311 E CB 0.043 29.777 29.700 0.056 0.000 0.914 311 E HN 0.673 nan 8.360 nan 0.000 0.498 312 W N 2.893 124.164 121.300 -0.049 0.000 2.223 312 W HA -0.027 4.633 4.660 -0.000 0.000 0.334 312 W C 0.839 177.325 176.519 -0.056 0.000 1.334 312 W CA 0.363 57.672 57.345 -0.059 0.000 1.246 312 W CB 0.718 30.111 29.460 -0.111 0.000 1.184 312 W HN -0.160 nan 8.180 nan 0.000 0.563 313 T N 2.938 117.277 114.554 -0.358 0.000 3.243 313 T HA 0.405 4.755 4.350 -0.000 0.000 0.264 313 T C 0.587 174.817 174.700 -0.784 0.000 1.000 313 T CA -0.070 61.742 62.100 -0.480 0.000 0.901 313 T CB -0.483 68.265 68.868 -0.200 0.000 1.083 313 T HN 0.542 nan 8.240 nan 0.000 0.559 314 G N 0.994 108.740 108.800 -1.757 0.000 2.616 314 G HA2 0.490 4.450 3.960 -0.000 0.000 0.268 314 G HA3 0.490 4.450 3.960 -0.000 0.000 0.268 314 G C -0.643 173.740 174.900 -0.861 0.000 1.213 314 G CA -0.804 43.578 45.100 -1.196 0.000 0.926 314 G HN 0.556 nan 8.290 nan 0.000 0.523 315 K N -0.661 119.517 120.400 -0.370 0.000 2.350 315 K HA 0.290 4.610 4.320 -0.000 0.000 0.241 315 K C -0.253 176.331 176.600 -0.026 0.000 0.994 315 K CA -0.659 55.520 56.287 -0.180 0.000 0.839 315 K CB 1.012 33.451 32.500 -0.103 0.000 1.244 315 K HN 0.374 nan 8.250 nan 0.000 0.443 316 N N 0.803 119.499 118.700 -0.006 0.000 2.735 316 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 316 N C -0.954 174.580 175.510 0.040 0.000 1.083 316 N CA 0.765 53.824 53.050 0.015 0.000 0.703 316 N CB -1.819 36.688 38.487 0.034 0.000 1.005 316 N HN 0.539 nan 8.380 nan 0.000 0.550 317 F N 0.723 120.645 119.950 -0.047 0.000 2.506 317 F HA 0.351 4.878 4.527 -0.000 0.000 0.371 317 F C 0.155 175.894 175.800 -0.100 0.000 1.078 317 F CA -0.508 57.502 58.000 0.016 0.000 1.195 317 F CB 0.643 39.757 39.000 0.190 0.000 1.099 317 F HN -0.089 nan 8.300 nan 0.000 0.548 318 V N 9.088 128.358 119.914 -1.074 0.000 2.357 318 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 318 V C -2.006 173.333 176.094 -1.259 0.000 1.018 318 V CA -1.676 59.994 62.300 -1.051 0.000 0.841 318 V CB 1.252 32.452 31.823 -1.038 0.000 0.991 318 V HN 0.670 nan 8.190 nan 0.000 0.437 319 P HA 0.356 nan 4.420 nan 0.000 0.276 319 P C -2.717 174.455 177.300 -0.213 0.000 1.244 319 P CA -1.845 60.970 63.100 -0.474 0.000 0.801 319 P CB 0.488 32.147 31.700 -0.069 0.000 1.006 320 P HA 0.150 nan 4.420 nan 0.000 0.272 320 P C 1.087 178.341 177.300 -0.077 0.000 1.230 320 P CA -0.136 62.875 63.100 -0.148 0.000 0.788 320 P CB 0.930 32.460 31.700 -0.284 0.000 0.949 321 L N -0.358 120.843 121.223 -0.038 0.000 2.109 321 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 321 L C 1.430 178.313 176.870 0.022 0.000 1.086 321 L CA 1.415 56.260 54.840 0.008 0.000 0.760 321 L CB -0.473 41.579 42.059 -0.011 0.000 0.910 321 L HN 0.487 nan 8.230 nan 0.000 0.437 322 K N 0.134 120.501 120.400 -0.055 0.000 2.542 322 K HA 0.293 4.613 4.320 -0.000 0.000 0.259 322 K C -1.053 175.457 176.600 -0.149 0.000 0.932 322 K CA -0.462 55.797 56.287 -0.046 0.000 0.820 322 K CB 2.077 34.543 32.500 -0.057 0.000 1.345 322 K HN -0.058 nan 8.250 nan 0.000 0.432 323 T N 0.886 115.369 114.554 -0.118 0.000 2.855 323 T HA 0.586 4.936 4.350 -0.000 0.000 0.281 323 T C -0.251 174.334 174.700 -0.191 0.000 1.007 323 T CA -0.878 61.115 62.100 -0.178 0.000 1.009 323 T CB 0.769 69.548 68.868 -0.148 0.000 0.983 323 T HN 0.430 nan 8.240 nan 0.000 0.455 324 L N 3.231 124.230 121.223 -0.373 0.000 2.481 324 L HA 0.487 4.827 4.340 -0.000 0.000 0.255 324 L C -1.441 175.022 176.870 -0.679 0.000 1.192 324 L CA -0.709 53.587 54.840 -0.908 0.000 0.924 324 L CB 0.081 41.553 42.059 -0.977 0.000 1.179 324 L HN 0.732 nan 8.230 nan 0.000 0.491 325 Y N -0.888 119.400 120.300 -0.020 0.000 2.677 325 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 325 Y C 0.345 176.237 175.900 -0.012 0.000 1.154 325 Y CA -0.963 57.128 58.100 -0.016 0.000 1.070 325 Y CB 2.264 40.727 38.460 0.004 0.000 1.294 325 Y HN 0.008 nan 8.280 nan 0.000 0.475 326 T N 2.545 117.224 114.554 0.208 0.000 2.824 326 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 326 T C -0.736 174.021 174.700 0.095 0.000 0.995 326 T CA -0.657 61.531 62.100 0.146 0.000 1.009 326 T CB 0.900 69.895 68.868 0.213 0.000 0.955 326 T HN 0.569 nan 8.240 nan 0.000 0.452 327 V N 1.308 121.250 119.914 0.047 0.000 3.158 327 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 327 V C -0.799 175.336 176.094 0.067 0.000 1.181 327 V CA -1.270 61.033 62.300 0.004 0.000 1.054 327 V CB 1.737 33.420 31.823 -0.234 0.000 1.085 327 V HN 0.795 nan 8.190 nan 0.000 0.446 328 Q N -0.216 119.638 119.800 0.090 0.000 2.199 328 Q HA 0.334 4.674 4.340 -0.000 0.000 0.232 328 Q C 0.062 176.130 176.000 0.114 0.000 0.969 328 Q CA -0.567 55.295 55.803 0.098 0.000 0.925 328 Q CB 1.024 29.810 28.738 0.081 0.000 1.198 328 Q HN 0.785 nan 8.270 nan 0.000 0.494 329 D N 0.471 120.933 120.400 0.104 0.000 2.221 329 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 329 D C 1.714 178.070 176.300 0.093 0.000 0.982 329 D CA 1.777 55.843 54.000 0.110 0.000 0.857 329 D CB -0.186 40.665 40.800 0.085 0.000 0.934 329 D HN 0.693 nan 8.370 nan 0.000 0.475 330 T N -2.548 112.047 114.554 0.070 0.000 3.118 330 T HA -0.115 4.235 4.350 -0.000 0.000 0.260 330 T C 0.922 175.626 174.700 0.006 0.000 1.139 330 T CA -0.336 61.786 62.100 0.036 0.000 1.085 330 T CB -0.632 68.250 68.868 0.023 0.000 0.934 330 T HN 0.073 nan 8.240 nan 0.000 0.518 331 Y N 3.202 123.427 120.300 -0.126 0.000 2.702 331 Y HA 0.213 4.763 4.550 -0.000 0.000 0.336 331 Y C 0.426 176.136 175.900 -0.315 0.000 1.235 331 Y CA -0.684 57.269 58.100 -0.246 0.000 1.492 331 Y CB 0.288 38.516 38.460 -0.387 0.000 1.308 331 Y HN 0.091 nan 8.280 nan 0.000 0.589 332 N N 5.113 123.329 118.700 -0.807 0.000 2.437 332 N HA 0.044 4.784 4.740 -0.000 0.000 0.243 332 N C -0.726 174.613 175.510 -0.285 0.000 1.041 332 N CA 0.011 52.810 53.050 -0.418 0.000 0.940 332 N CB -0.116 38.184 38.487 -0.313 0.000 1.133 332 N HN 0.707 nan 8.380 nan 0.000 0.506 333 Y N 1.862 122.285 120.300 0.206 0.000 2.529 333 Y HA 0.157 4.707 4.550 -0.000 0.000 0.290 333 Y C 0.099 176.256 175.900 0.428 0.000 1.177 333 Y CA 0.056 58.397 58.100 0.401 0.000 1.305 333 Y CB 0.208 38.812 38.460 0.241 0.000 1.047 333 Y HN 0.479 nan 8.280 nan 0.000 0.522 334 N N 0.815 119.713 118.700 0.330 0.000 2.841 334 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 334 N C -1.659 173.923 175.510 0.120 0.000 1.396 334 N CA -0.371 52.824 53.050 0.241 0.000 0.823 334 N CB 0.506 39.110 38.487 0.196 0.000 1.162 334 N HN 0.036 nan 8.380 nan 0.000 0.503 335 D N 1.711 122.178 120.400 0.112 0.000 2.359 335 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 335 D C -2.086 174.233 176.300 0.031 0.000 1.118 335 D CA -2.300 51.724 54.000 0.040 0.000 0.844 335 D CB 1.074 41.893 40.800 0.032 0.000 1.059 335 D HN 0.200 nan 8.370 nan 0.000 0.493 336 P HA 0.130 nan 4.420 nan 0.000 0.225 336 P C -0.105 177.195 177.300 0.001 0.000 1.768 336 P CA -0.080 63.026 63.100 0.010 0.000 0.943 336 P CB 0.374 32.080 31.700 0.011 0.000 1.936 337 T N -1.868 112.684 114.554 -0.004 0.000 3.010 337 T HA 0.054 4.404 4.350 -0.000 0.000 0.253 337 T C 1.055 175.739 174.700 -0.026 0.000 0.939 337 T CA 0.425 62.519 62.100 -0.009 0.000 0.910 337 T CB -0.015 68.852 68.868 -0.001 0.000 1.226 337 T HN 0.208 nan 8.240 nan 0.000 0.508 338 c N 2.732 121.308 118.600 -0.040 0.000 2.525 338 c HA 0.590 5.160 4.570 -0.000 0.000 0.313 338 c C 2.097 176.141 174.090 -0.076 0.000 1.311 338 c CA -0.547 55.732 56.329 -0.083 0.000 1.725 338 c CB -1.804 40.623 42.510 -0.137 0.000 1.926 338 c HN 0.818 nan 8.230 nan 0.000 0.595 339 G N 2.251 111.027 108.800 -0.041 0.000 2.698 339 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.337 339 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.337 339 G C 0.858 175.745 174.900 -0.022 0.000 1.286 339 G CA 1.016 46.100 45.100 -0.027 0.000 1.000 339 G HN 0.494 nan 8.290 nan 0.000 0.547 340 E N 0.436 120.624 120.200 -0.019 0.000 2.502 340 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 340 E C 1.738 178.335 176.600 -0.006 0.000 1.062 340 E CA 0.601 56.998 56.400 -0.004 0.000 0.867 340 E CB 0.120 29.822 29.700 0.002 0.000 0.888 340 E HN 0.576 nan 8.360 nan 0.000 0.510 341 M N 0.916 120.484 119.600 -0.052 0.000 3.076 341 M HA 0.135 4.615 4.480 -0.000 0.000 0.296 341 M C 0.894 177.040 176.300 -0.257 0.000 1.185 341 M CA -0.112 55.128 55.300 -0.101 0.000 0.932 341 M CB 0.593 33.097 32.600 -0.160 0.000 1.288 341 M HN -0.185 nan 8.290 nan 0.000 0.536 342 T N -0.106 114.361 114.554 -0.145 0.000 2.653 342 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 342 T C 1.530 175.934 174.700 -0.493 0.000 1.037 342 T CA 2.626 64.621 62.100 -0.176 0.000 1.159 342 T CB -0.716 68.143 68.868 -0.015 0.000 0.859 342 T HN 0.726 nan 8.240 nan 0.000 0.449 343 Y N 1.381 121.158 120.300 -0.871 0.000 2.298 343 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 343 Y C 2.061 177.497 175.900 -0.774 0.000 1.164 343 Y CA 0.561 57.644 58.100 -1.695 0.000 1.229 343 Y CB -0.811 36.748 38.460 -1.501 0.000 0.977 343 Y HN 0.137 nan 8.280 nan 0.000 0.538 344 I N -0.009 119.879 120.570 -1.136 0.000 2.567 344 I HA -0.255 3.915 4.170 -0.000 0.000 0.257 344 I C 1.792 177.757 176.117 -0.253 0.000 1.184 344 I CA 0.922 61.801 61.300 -0.702 0.000 1.451 344 I CB -1.260 36.332 38.000 -0.681 0.000 1.089 344 I HN 0.476 nan 8.210 nan 0.000 0.441 345 c N -0.112 118.386 118.600 -0.170 0.000 2.626 345 c HA 0.017 4.587 4.570 -0.000 0.000 0.266 345 c C 1.112 175.411 174.090 0.348 0.000 1.317 345 c CA -0.970 55.404 56.329 0.075 0.000 1.716 345 c CB -1.089 41.464 42.510 0.072 0.000 1.819 345 c HN 0.359 nan 8.230 nan 0.000 0.578 346 W N 2.306 123.747 121.300 0.236 0.000 2.170 346 W HA 0.196 4.856 4.660 -0.000 0.000 0.342 346 W C -1.948 174.728 176.519 0.262 0.000 1.294 346 W CA -2.221 55.325 57.345 0.334 0.000 1.246 346 W CB -0.674 28.972 29.460 0.310 0.000 1.156 346 W HN 0.095 nan 8.180 nan 0.000 0.572 347 P HA 0.019 nan 4.420 nan 0.000 0.235 347 P C -0.231 177.284 177.300 0.359 0.000 1.765 347 P CA 0.378 63.663 63.100 0.309 0.000 1.034 347 P CB -0.418 31.246 31.700 -0.061 0.000 1.984 348 T N -2.743 112.026 114.554 0.359 0.000 2.841 348 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 348 T C 0.684 175.494 174.700 0.183 0.000 1.166 348 T CA -0.582 61.629 62.100 0.185 0.000 1.007 348 T CB 1.805 70.785 68.868 0.186 0.000 1.253 348 T HN -0.073 nan 8.240 nan 0.000 0.511 349 V N -2.742 117.211 119.914 0.065 0.000 3.502 349 V HA 0.719 4.839 4.120 -0.000 0.000 0.288 349 V C 1.055 177.222 176.094 0.123 0.000 1.461 349 V CA 0.281 62.672 62.300 0.152 0.000 1.029 349 V CB -0.705 31.271 31.823 0.256 0.000 0.843 349 V HN 2.307 nan 8.190 nan 0.000 0.438 350 A N 1.224 124.086 122.820 0.071 0.000 2.360 350 A HA -0.077 4.243 4.320 -0.000 0.000 0.289 350 A C -1.641 175.978 177.584 0.058 0.000 1.437 350 A CA 0.601 52.675 52.037 0.061 0.000 0.734 350 A CB -2.124 16.935 19.000 0.098 0.000 1.145 350 A HN 0.667 nan 8.150 nan 0.000 0.374 351 P HA 0.241 nan 4.420 nan 0.000 0.276 351 P C 0.796 178.101 177.300 0.007 0.000 1.235 351 P CA 0.546 63.663 63.100 0.029 0.000 0.772 351 P CB 1.297 32.981 31.700 -0.027 0.000 0.871 352 S N 1.095 116.813 115.700 0.029 0.000 2.512 352 S HA 0.241 4.711 4.470 -0.000 0.000 0.216 352 S C 0.808 175.394 174.600 -0.023 0.000 1.006 352 S CA -0.072 58.131 58.200 0.005 0.000 0.915 352 S CB 0.056 63.271 63.200 0.025 0.000 0.824 352 S HN 0.538 nan 8.310 nan 0.000 0.497 353 S N -0.283 115.415 115.700 -0.005 0.000 2.755 353 S HA 0.790 5.260 4.470 -0.000 0.000 0.286 353 S C -2.156 172.451 174.600 0.012 0.000 1.207 353 S CA -0.049 58.147 58.200 -0.006 0.000 0.892 353 S CB 1.096 64.302 63.200 0.011 0.000 1.240 353 S HN 1.184 nan 8.310 nan 0.000 0.525 354 A N 1.369 124.212 122.820 0.038 0.000 2.500 354 A HA 0.612 4.932 4.320 -0.000 0.000 0.288 354 A C -2.108 175.548 177.584 0.119 0.000 1.045 354 A CA -0.270 51.793 52.037 0.044 0.000 0.830 354 A CB 0.628 19.607 19.000 -0.035 0.000 1.337 354 A HN 0.997 nan 8.150 nan 0.000 0.400 355 Y N 2.548 122.853 120.300 0.008 0.000 2.361 355 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 355 Y C -0.839 175.095 175.900 0.057 0.000 0.965 355 Y CA -0.816 57.307 58.100 0.039 0.000 1.091 355 Y CB 1.966 40.475 38.460 0.083 0.000 1.182 355 Y HN 0.534 nan 8.280 nan 0.000 0.450 356 V N 7.913 127.517 119.914 -0.517 0.000 2.389 356 V HA 0.002 4.122 4.120 -0.000 0.000 0.264 356 V C -0.494 175.291 176.094 -0.516 0.000 1.049 356 V CA -0.417 61.654 62.300 -0.382 0.000 0.932 356 V CB -0.349 31.273 31.823 -0.335 0.000 1.011 356 V HN 0.713 nan 8.190 nan 0.000 0.475 357 Y N 6.111 126.283 120.300 -0.213 0.000 2.537 357 Y HA 0.153 4.703 4.550 -0.000 0.000 0.339 357 Y C 1.262 177.174 175.900 0.020 0.000 1.066 357 Y CA 0.021 58.128 58.100 0.013 0.000 1.357 357 Y CB 0.506 39.115 38.460 0.249 0.000 1.175 357 Y HN 0.562 nan 8.280 nan 0.000 0.525 358 K N 5.386 125.475 120.400 -0.519 0.000 2.440 358 K HA 0.241 4.561 4.320 -0.000 0.000 0.206 358 K C 1.165 177.499 176.600 -0.445 0.000 1.025 358 K CA 0.403 56.476 56.287 -0.356 0.000 1.135 358 K CB 0.133 32.489 32.500 -0.239 0.000 0.856 358 K HN 1.071 nan 8.250 nan 0.000 0.502 359 G N 1.594 109.831 108.800 -0.938 0.000 2.596 359 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.295 359 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.295 359 G C 0.317 175.053 174.900 -0.274 0.000 1.240 359 G CA -0.118 44.698 45.100 -0.474 0.000 0.985 359 G HN 0.687 nan 8.290 nan 0.000 0.555 360 G N -2.102 106.625 108.800 -0.121 0.000 2.346 360 G HA2 0.511 4.471 3.960 -0.000 0.000 0.294 360 G HA3 0.511 4.471 3.960 -0.000 0.000 0.294 360 G C 0.606 175.480 174.900 -0.042 0.000 1.294 360 G CA 0.668 45.714 45.100 -0.091 0.000 0.962 360 G HN 1.794 nan 8.290 nan 0.000 0.508 361 K N -0.356 120.022 120.400 -0.035 0.000 2.281 361 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 361 K C 1.042 177.640 176.600 -0.004 0.000 1.046 361 K CA 1.674 57.953 56.287 -0.015 0.000 0.938 361 K CB -0.060 32.433 32.500 -0.012 0.000 0.737 361 K HN 0.317 nan 8.250 nan 0.000 0.458 362 K N 1.103 121.500 120.400 -0.005 0.000 2.896 362 K HA 0.295 4.615 4.320 -0.000 0.000 0.210 362 K C -0.607 176.004 176.600 0.018 0.000 1.116 362 K CA -0.347 55.947 56.287 0.011 0.000 1.050 362 K CB 1.299 33.809 32.500 0.017 0.000 0.812 362 K HN 0.221 nan 8.250 nan 0.000 0.462 363 A N 1.272 124.107 122.820 0.025 0.000 2.586 363 A HA 0.025 4.345 4.320 -0.000 0.000 0.231 363 A C 0.295 177.873 177.584 -0.011 0.000 1.055 363 A CA 0.156 52.242 52.037 0.080 0.000 0.756 363 A CB -0.158 18.902 19.000 0.100 0.000 0.988 363 A HN 0.425 nan 8.150 nan 0.000 0.509 364 I N 1.890 122.384 120.570 -0.126 0.000 2.416 364 I HA 0.060 4.230 4.170 -0.000 0.000 0.288 364 I C 0.729 176.592 176.117 -0.424 0.000 1.051 364 I CA -0.029 60.860 61.300 -0.685 0.000 1.375 364 I CB 0.733 37.773 38.000 -1.601 0.000 1.407 364 I HN 0.651 nan 8.210 nan 0.000 0.516 365 T N 5.660 120.031 114.554 -0.306 0.000 2.800 365 T HA 0.094 4.444 4.350 -0.000 0.000 0.283 365 T C 1.169 175.901 174.700 0.054 0.000 0.999 365 T CA 0.999 63.063 62.100 -0.060 0.000 1.176 365 T CB 0.232 69.109 68.868 0.015 0.000 0.973 365 T HN 1.107 nan 8.240 nan 0.000 0.519 366 G N 2.669 111.555 108.800 0.143 0.000 2.159 366 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 366 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 366 G C 0.400 175.505 174.900 0.342 0.000 0.977 366 G CA -0.194 45.035 45.100 0.215 0.000 0.652 366 G HN 0.753 nan 8.290 nan 0.000 0.531 367 W N 1.271 122.551 121.300 -0.032 0.000 3.239 367 W HA 0.539 5.199 4.660 -0.000 0.000 0.348 367 W C 0.725 177.312 176.519 0.113 0.000 1.183 367 W CA -0.744 56.564 57.345 -0.062 0.000 1.819 367 W CB 0.173 29.413 29.460 -0.366 0.000 1.091 367 W HN 0.266 nan 8.180 nan 0.000 0.629 368 E N 1.444 121.824 120.200 0.299 0.000 2.502 368 E HA -0.076 4.274 4.350 -0.000 0.000 0.261 368 E C 0.867 177.546 176.600 0.132 0.000 0.974 368 E CA 0.725 57.256 56.400 0.219 0.000 0.936 368 E CB -0.090 29.686 29.700 0.126 0.000 0.926 368 E HN 0.016 nan 8.360 nan 0.000 0.459 369 N N 0.470 119.243 118.700 0.122 0.000 2.721 369 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 369 N C -0.659 174.880 175.510 0.049 0.000 1.072 369 N CA 1.401 54.444 53.050 -0.013 0.000 0.710 369 N CB -2.037 36.195 38.487 -0.425 0.000 0.993 369 N HN 0.637 nan 8.380 nan 0.000 0.547 370 T N -2.312 112.328 114.554 0.143 0.000 2.934 370 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 370 T C 0.210 174.962 174.700 0.086 0.000 1.005 370 T CA -1.007 61.111 62.100 0.031 0.000 1.041 370 T CB 2.632 71.406 68.868 -0.156 0.000 1.042 370 T HN 0.169 nan 8.240 nan 0.000 0.505 371 L N 2.031 123.260 121.223 0.010 0.000 2.333 371 L HA 0.573 4.913 4.340 -0.000 0.000 0.280 371 L C -1.122 175.750 176.870 0.003 0.000 1.004 371 L CA -0.892 53.961 54.840 0.021 0.000 0.820 371 L CB 1.114 43.175 42.059 0.002 0.000 1.247 371 L HN 0.689 nan 8.230 nan 0.000 0.416 372 L N 6.112 127.385 121.223 0.084 0.000 2.275 372 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 372 L C -0.837 176.094 176.870 0.102 0.000 1.046 372 L CA -0.832 54.054 54.840 0.077 0.000 0.805 372 L CB 1.568 43.731 42.059 0.174 0.000 1.193 372 L HN 0.326 nan 8.230 nan 0.000 0.426 373 V N 4.760 124.729 119.914 0.091 0.000 2.357 373 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 373 V C -2.134 174.054 176.094 0.157 0.000 1.015 373 V CA -1.532 60.837 62.300 0.115 0.000 0.827 373 V CB 1.679 33.562 31.823 0.101 0.000 1.018 373 V HN 0.591 nan 8.190 nan 0.000 0.432 374 P HA 0.187 nan 4.420 nan 0.000 0.275 374 P C -0.389 177.014 177.300 0.173 0.000 1.227 374 P CA 0.105 63.269 63.100 0.106 0.000 0.781 374 P CB 1.410 33.168 31.700 0.097 0.000 0.906 375 S N 2.136 117.958 115.700 0.203 0.000 2.454 375 S HA 0.361 4.831 4.470 -0.000 0.000 0.306 375 S C 1.123 175.817 174.600 0.158 0.000 1.100 375 S CA -0.798 57.524 58.200 0.203 0.000 1.087 375 S CB 0.176 63.496 63.200 0.200 0.000 1.019 375 S HN 0.293 nan 8.310 nan 0.000 0.480 376 L N 4.735 126.021 121.223 0.106 0.000 2.062 376 L HA 0.109 4.449 4.340 -0.000 0.000 0.202 376 L C 2.467 179.345 176.870 0.014 0.000 1.079 376 L CA 1.020 55.895 54.840 0.058 0.000 0.755 376 L CB -0.437 41.660 42.059 0.063 0.000 0.913 376 L HN 0.757 nan 8.230 nan 0.000 0.445 377 K N -0.601 119.813 120.400 0.024 0.000 2.439 377 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 377 K C 1.739 178.278 176.600 -0.102 0.000 1.041 377 K CA 0.710 56.981 56.287 -0.026 0.000 0.970 377 K CB 0.124 32.627 32.500 0.005 0.000 0.773 377 K HN 0.132 nan 8.250 nan 0.000 0.479 378 R N 0.154 120.587 120.500 -0.113 0.000 2.308 378 R HA 0.108 4.448 4.340 -0.000 0.000 0.202 378 R C 0.697 176.877 176.300 -0.199 0.000 0.898 378 R CA 0.748 56.673 56.100 -0.292 0.000 1.046 378 R CB 0.416 30.427 30.300 -0.481 0.000 1.026 378 R HN 0.481 nan 8.270 nan 0.000 0.512 379 G N 1.965 110.720 108.800 -0.075 0.000 2.272 379 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 379 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 379 G C 0.097 175.133 174.900 0.226 0.000 1.067 379 G CA 0.572 45.656 45.100 -0.026 0.000 0.902 379 G HN 0.308 nan 8.290 nan 0.000 0.500 380 V N -3.095 116.957 119.914 0.230 0.000 3.181 380 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 380 V C 0.092 176.103 176.094 -0.138 0.000 1.214 380 V CA -1.894 60.434 62.300 0.047 0.000 1.053 380 V CB 2.219 33.901 31.823 -0.235 0.000 1.069 380 V HN 0.374 nan 8.190 nan 0.000 0.441 381 I N 1.778 122.151 120.570 -0.329 0.000 2.389 381 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 381 I C -0.875 175.066 176.117 -0.293 0.000 0.999 381 I CA -0.192 60.944 61.300 -0.274 0.000 1.129 381 I CB 1.537 39.392 38.000 -0.242 0.000 1.288 381 I HN 0.538 nan 8.210 nan 0.000 0.444 382 F N 5.078 124.997 119.950 -0.052 0.000 2.399 382 F HA 0.397 4.924 4.527 -0.000 0.000 0.342 382 F C 0.833 176.530 175.800 -0.172 0.000 1.106 382 F CA -0.285 57.666 58.000 -0.081 0.000 1.196 382 F CB 0.789 39.769 39.000 -0.034 0.000 1.163 382 F HN 0.378 nan 8.300 nan 0.000 0.547 383 R N 4.203 124.675 120.500 -0.047 0.000 2.295 383 R HA 0.609 4.949 4.340 -0.000 0.000 0.324 383 R C -1.497 174.719 176.300 -0.140 0.000 0.968 383 R CA -0.446 55.498 56.100 -0.259 0.000 0.837 383 R CB 0.648 30.598 30.300 -0.582 0.000 1.133 383 R HN 0.714 nan 8.270 nan 0.000 0.450 384 I N 4.228 124.724 120.570 -0.124 0.000 2.410 384 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 384 I C -0.405 175.659 176.117 -0.088 0.000 1.009 384 I CA -0.907 60.344 61.300 -0.082 0.000 1.111 384 I CB 1.917 39.879 38.000 -0.063 0.000 1.262 384 I HN 0.407 nan 8.210 nan 0.000 0.443 385 K N 5.811 126.168 120.400 -0.071 0.000 2.174 385 K HA 0.665 4.985 4.320 -0.000 0.000 0.275 385 K C -1.213 175.309 176.600 -0.130 0.000 1.015 385 K CA -0.060 56.188 56.287 -0.064 0.000 0.933 385 K CB 0.840 33.354 32.500 0.025 0.000 1.025 385 K HN 0.404 nan 8.250 nan 0.000 0.463 386 L N 2.193 123.272 121.223 -0.240 0.000 2.256 386 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 386 L C -0.162 176.272 176.870 -0.727 0.000 1.022 386 L CA -0.722 53.859 54.840 -0.430 0.000 0.828 386 L CB 1.355 43.246 42.059 -0.280 0.000 1.374 386 L HN 0.853 nan 8.230 nan 0.000 0.436 387 D N -0.450 119.431 120.400 -0.865 0.000 2.398 387 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 387 D C -2.171 173.821 176.300 -0.514 0.000 1.227 387 D CA -1.394 52.172 54.000 -0.723 0.000 0.980 387 D CB 1.050 41.542 40.800 -0.513 0.000 1.106 387 D HN 0.216 nan 8.370 nan 0.000 0.493 388 P HA -0.076 nan 4.420 nan 0.000 0.225 388 P C 1.141 178.279 177.300 -0.271 0.000 1.148 388 P CA 1.664 64.587 63.100 -0.295 0.000 0.779 388 P CB -0.051 31.583 31.700 -0.110 0.000 0.780 389 T N -6.483 107.956 114.554 -0.192 0.000 3.086 389 T HA 0.026 4.376 4.350 -0.000 0.000 0.250 389 T C 0.302 175.040 174.700 0.063 0.000 1.074 389 T CA -0.433 61.650 62.100 -0.029 0.000 0.988 389 T CB -1.144 67.722 68.868 -0.003 0.000 0.988 389 T HN 0.034 nan 8.240 nan 0.000 0.530 390 Y N 0.887 121.133 120.300 -0.089 0.000 3.305 390 Y HA -0.252 4.298 4.550 -0.000 0.000 0.212 390 Y C 1.591 177.438 175.900 -0.087 0.000 1.248 390 Y CA 0.465 58.507 58.100 -0.098 0.000 1.359 390 Y CB -2.674 35.742 38.460 -0.074 0.000 1.407 390 Y HN 0.335 nan 8.280 nan 0.000 0.572 391 S N -2.081 113.604 115.700 -0.026 0.000 2.514 391 S HA 0.127 4.597 4.470 -0.000 0.000 0.223 391 S C 0.866 175.441 174.600 -0.042 0.000 1.046 391 S CA 0.814 59.005 58.200 -0.016 0.000 0.914 391 S CB 0.961 64.150 63.200 -0.018 0.000 0.807 391 S HN 0.522 nan 8.310 nan 0.000 0.497 392 T N 1.692 116.182 114.554 -0.107 0.000 2.883 392 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 392 T C -0.696 173.895 174.700 -0.182 0.000 1.158 392 T CA -0.544 61.496 62.100 -0.101 0.000 1.007 392 T CB 1.626 70.455 68.868 -0.065 0.000 1.186 392 T HN 0.206 nan 8.240 nan 0.000 0.499 393 T N 1.154 115.649 114.554 -0.099 0.000 2.899 393 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 393 T C -1.111 173.567 174.700 -0.036 0.000 1.004 393 T CA -0.401 61.636 62.100 -0.104 0.000 1.043 393 T CB 0.469 69.316 68.868 -0.034 0.000 1.013 393 T HN 0.443 nan 8.240 nan 0.000 0.518 394 Y N 1.199 121.478 120.300 -0.036 0.000 2.352 394 Y HA 0.422 4.971 4.550 -0.000 0.000 0.339 394 Y C 0.954 176.836 175.900 -0.031 0.000 0.992 394 Y CA -1.084 56.996 58.100 -0.033 0.000 1.100 394 Y CB 0.594 39.029 38.460 -0.041 0.000 1.192 394 Y HN 0.917 nan 8.280 nan 0.000 0.458 395 D N 0.399 120.882 120.400 0.139 0.000 3.301 395 D HA -0.246 4.394 4.640 -0.000 0.000 0.217 395 D C -0.982 175.344 176.300 0.044 0.000 1.548 395 D CA 1.128 55.165 54.000 0.061 0.000 1.118 395 D CB -0.307 40.516 40.800 0.039 0.000 0.684 395 D HN 0.477 nan 8.370 nan 0.000 0.821 396 D N -0.251 120.164 120.400 0.024 0.000 2.506 396 D HA 0.633 5.273 4.640 -0.000 0.000 0.254 396 D C -0.397 175.904 176.300 0.001 0.000 1.089 396 D CA -0.227 53.782 54.000 0.014 0.000 1.050 396 D CB 0.712 41.523 40.800 0.019 0.000 1.221 396 D HN 0.502 nan 8.370 nan 0.000 0.589 397 A N 0.456 123.262 122.820 -0.023 0.000 2.350 397 A HA 0.419 4.739 4.320 -0.000 0.000 0.293 397 A C -0.186 177.514 177.584 0.194 0.000 1.231 397 A CA -0.453 51.569 52.037 -0.025 0.000 0.883 397 A CB -0.117 18.661 19.000 -0.370 0.000 1.133 397 A HN 0.281 nan 8.150 nan 0.000 0.533 398 V N 6.826 126.846 119.914 0.177 0.000 2.408 398 V HA 0.266 4.386 4.120 -0.000 0.000 0.267 398 V C -1.862 174.307 176.094 0.124 0.000 1.047 398 V CA -1.313 61.059 62.300 0.119 0.000 0.937 398 V CB 1.088 32.896 31.823 -0.025 0.000 0.999 398 V HN 0.819 nan 8.190 nan 0.000 0.472 399 P HA 0.363 nan 4.420 nan 0.000 0.275 399 P C -0.854 176.290 177.300 -0.260 0.000 1.227 399 P CA -0.207 62.739 63.100 -0.256 0.000 0.781 399 P CB 1.092 32.715 31.700 -0.128 0.000 0.906 400 M N 1.468 120.842 119.600 -0.376 0.000 2.631 400 M HA 0.392 4.872 4.480 -0.000 0.000 0.288 400 M C -0.186 175.840 176.300 -0.456 0.000 1.260 400 M CA -0.699 54.268 55.300 -0.555 0.000 0.842 400 M CB 1.652 33.708 32.600 -0.906 0.000 1.743 400 M HN 0.165 nan 8.290 nan 0.000 0.461 401 F N -0.736 119.046 119.950 -0.280 0.000 3.067 401 F HA -0.220 4.307 4.527 -0.000 0.000 0.279 401 F C 0.435 176.228 175.800 -0.012 0.000 0.945 401 F CA 0.154 57.984 58.000 -0.284 0.000 0.948 401 F CB -1.387 37.173 39.000 -0.733 0.000 0.898 401 F HN 0.492 nan 8.300 nan 0.000 0.746 402 K N 2.311 122.781 120.400 0.118 0.000 2.484 402 K HA 0.399 4.719 4.320 -0.000 0.000 0.280 402 K C 0.159 176.868 176.600 0.181 0.000 1.013 402 K CA 0.849 57.226 56.287 0.149 0.000 1.029 402 K CB 0.682 33.242 32.500 0.100 0.000 0.902 402 K HN 0.438 nan 8.250 nan 0.000 0.481 403 S N 1.879 117.671 115.700 0.154 0.000 2.615 403 S HA 0.273 4.743 4.470 -0.000 0.000 0.268 403 S C -0.961 173.629 174.600 -0.016 0.000 1.146 403 S CA -1.198 57.055 58.200 0.088 0.000 0.818 403 S CB 0.423 63.708 63.200 0.141 0.000 1.111 403 S HN 0.635 nan 8.310 nan 0.000 0.465 404 N N 0.968 119.650 118.700 -0.030 0.000 3.178 404 N HA 0.289 5.029 4.740 -0.000 0.000 0.300 404 N C -0.940 174.499 175.510 -0.119 0.000 1.242 404 N CA -0.072 52.938 53.050 -0.067 0.000 1.192 404 N CB -0.314 38.149 38.487 -0.040 0.000 1.463 404 N HN 0.434 nan 8.380 nan 0.000 0.539 405 N N -0.029 118.539 118.700 -0.220 0.000 2.416 405 N HA 0.344 5.084 4.740 -0.000 0.000 0.276 405 N C -1.122 174.142 175.510 -0.411 0.000 1.261 405 N CA -0.802 52.046 53.050 -0.337 0.000 0.790 405 N CB 1.770 39.954 38.487 -0.504 0.000 1.554 405 N HN 0.096 nan 8.380 nan 0.000 0.481 406 R N 1.701 122.018 120.500 -0.304 0.000 2.247 406 R HA 0.266 4.606 4.340 -0.000 0.000 0.329 406 R C -1.027 175.172 176.300 -0.168 0.000 1.014 406 R CA -0.494 55.491 56.100 -0.192 0.000 0.907 406 R CB 0.331 30.587 30.300 -0.073 0.000 1.146 406 R HN 0.499 nan 8.270 nan 0.000 0.499 407 Y N 1.682 121.993 120.300 0.019 0.000 2.465 407 Y HA -0.010 4.540 4.550 -0.000 0.000 0.331 407 Y C 1.628 177.537 175.900 0.015 0.000 1.102 407 Y CA -0.115 58.000 58.100 0.024 0.000 1.358 407 Y CB 0.735 39.210 38.460 0.025 0.000 1.213 407 Y HN 0.450 nan 8.280 nan 0.000 0.525 408 R N 0.879 121.475 120.500 0.159 0.000 2.221 408 R HA 0.186 4.526 4.340 -0.000 0.000 0.195 408 R C -0.983 175.325 176.300 0.013 0.000 0.956 408 R CA 0.690 56.824 56.100 0.058 0.000 1.064 408 R CB 0.603 30.920 30.300 0.028 0.000 1.049 408 R HN 0.718 nan 8.270 nan 0.000 0.534 409 D N -1.456 118.974 120.400 0.050 0.000 2.648 409 D HA 0.338 4.978 4.640 -0.000 0.000 0.244 409 D C -2.025 174.296 176.300 0.035 0.000 1.244 409 D CA -0.291 53.724 54.000 0.024 0.000 0.772 409 D CB 2.153 42.951 40.800 -0.002 0.000 1.379 409 D HN -0.137 nan 8.370 nan 0.000 0.428 410 V N 2.606 122.514 119.914 -0.011 0.000 2.969 410 V HA 0.798 4.918 4.120 -0.000 0.000 0.304 410 V C -1.111 174.782 176.094 -0.334 0.000 1.192 410 V CA -0.484 61.766 62.300 -0.082 0.000 0.962 410 V CB 1.669 33.452 31.823 -0.068 0.000 1.045 410 V HN 0.633 nan 8.190 nan 0.000 0.428 411 I N 3.217 123.559 120.570 -0.381 0.000 3.279 411 I HA 1.059 5.229 4.170 -0.000 0.000 0.315 411 I C -0.576 175.361 176.117 -0.300 0.000 1.187 411 I CA -0.968 59.853 61.300 -0.799 0.000 0.953 411 I CB 2.080 39.955 38.000 -0.208 0.000 1.279 411 I HN 0.851 nan 8.210 nan 0.000 0.465 412 A N 1.286 124.059 122.820 -0.078 0.000 2.423 412 A HA 0.790 5.110 4.320 -0.000 0.000 0.304 412 A C -0.285 177.361 177.584 0.103 0.000 1.104 412 A CA -0.329 51.822 52.037 0.189 0.000 0.757 412 A CB 1.500 20.753 19.000 0.422 0.000 1.313 412 A HN 0.987 nan 8.150 nan 0.000 0.423 413 S N 1.063 116.764 115.700 0.002 0.000 2.593 413 S HA 0.363 4.833 4.470 -0.000 0.000 0.269 413 S C -1.923 172.382 174.600 -0.492 0.000 1.334 413 S CA -0.596 57.336 58.200 -0.446 0.000 1.015 413 S CB 0.379 63.452 63.200 -0.211 0.000 0.912 413 S HN 0.393 nan 8.310 nan 0.000 0.541 414 P HA -0.077 nan 4.420 nan 0.000 0.217 414 P C 0.423 177.571 177.300 -0.253 0.000 1.148 414 P CA 1.193 64.010 63.100 -0.472 0.000 0.828 414 P CB -0.038 31.380 31.700 -0.470 0.000 0.783 415 D N -2.279 118.004 120.400 -0.196 0.000 2.347 415 D HA 0.081 4.720 4.640 -0.000 0.000 0.213 415 D C 1.744 178.005 176.300 -0.065 0.000 0.985 415 D CA 1.224 55.166 54.000 -0.097 0.000 0.879 415 D CB -0.433 40.338 40.800 -0.048 0.000 0.919 415 D HN 0.150 nan 8.370 nan 0.000 0.526 416 G N 1.340 110.101 108.800 -0.065 0.000 2.199 416 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 416 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 416 G C 0.855 175.842 174.900 0.146 0.000 0.982 416 G CA 0.638 45.763 45.100 0.042 0.000 0.632 416 G HN 0.548 nan 8.290 nan 0.000 0.529 417 N N -0.819 117.920 118.700 0.064 0.000 2.336 417 N HA 0.376 5.115 4.740 -0.000 0.000 0.189 417 N C 0.215 175.790 175.510 0.108 0.000 1.113 417 N CA 0.511 53.600 53.050 0.065 0.000 0.858 417 N CB 0.723 39.247 38.487 0.062 0.000 0.970 417 N HN 0.353 nan 8.380 nan 0.000 0.471 418 V N 1.403 121.362 119.914 0.075 0.000 2.588 418 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 418 V C -0.477 175.580 176.094 -0.063 0.000 1.042 418 V CA -0.869 61.429 62.300 -0.004 0.000 0.877 418 V CB 2.016 33.765 31.823 -0.125 0.000 0.996 418 V HN 0.159 nan 8.190 nan 0.000 0.425 419 L N 4.449 125.626 121.223 -0.077 0.000 2.325 419 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 419 L C -1.294 175.400 176.870 -0.293 0.000 1.023 419 L CA -0.656 54.140 54.840 -0.073 0.000 0.811 419 L CB 1.563 43.623 42.059 0.002 0.000 1.249 419 L HN 0.554 nan 8.230 nan 0.000 0.431 420 Y N 1.977 122.317 120.300 0.067 0.000 2.341 420 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 420 Y C 0.063 175.971 175.900 0.013 0.000 0.965 420 Y CA -0.891 57.234 58.100 0.042 0.000 1.108 420 Y CB 2.186 40.703 38.460 0.095 0.000 1.180 420 Y HN 0.322 nan 8.280 nan 0.000 0.458 421 V N 3.213 123.214 119.914 0.144 0.000 2.914 421 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 421 V C -1.360 174.816 176.094 0.137 0.000 1.084 421 V CA -1.058 61.319 62.300 0.127 0.000 0.963 421 V CB 1.993 33.900 31.823 0.139 0.000 1.025 421 V HN 0.698 nan 8.190 nan 0.000 0.432 422 L N 3.693 124.998 121.223 0.137 0.000 2.331 422 L HA 0.832 5.172 4.340 -0.000 0.000 0.275 422 L C 0.338 177.289 176.870 0.134 0.000 1.022 422 L CA -0.331 54.575 54.840 0.110 0.000 0.812 422 L CB 2.256 44.361 42.059 0.077 0.000 1.257 422 L HN 1.025 nan 8.230 nan 0.000 0.435 423 T N -2.972 111.629 114.554 0.078 0.000 2.924 423 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 423 T C -0.664 174.041 174.700 0.008 0.000 1.045 423 T CA -1.022 61.093 62.100 0.026 0.000 1.015 423 T CB 2.048 70.894 68.868 -0.038 0.000 1.103 423 T HN 0.248 nan 8.240 nan 0.000 0.496 424 D N 1.054 121.447 120.400 -0.012 0.000 2.339 424 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 424 D C 1.217 177.510 176.300 -0.011 0.000 1.115 424 D CA -0.227 53.774 54.000 0.002 0.000 0.917 424 D CB 1.299 42.101 40.800 0.002 0.000 1.192 424 D HN 0.634 nan 8.370 nan 0.000 0.428 425 T N 0.090 114.643 114.554 -0.001 0.000 2.857 425 T HA 0.193 4.543 4.350 -0.000 0.000 0.266 425 T C 0.574 175.266 174.700 -0.013 0.000 1.048 425 T CA 0.983 63.078 62.100 -0.008 0.000 1.139 425 T CB 0.178 69.044 68.868 -0.004 0.000 0.874 425 T HN 0.518 nan 8.240 nan 0.000 0.455 426 A N -0.759 122.056 122.820 -0.009 0.000 2.609 426 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 426 A C -0.131 177.451 177.584 -0.003 0.000 1.096 426 A CA -0.116 51.915 52.037 -0.010 0.000 0.684 426 A CB 1.295 20.291 19.000 -0.008 0.000 1.282 426 A HN 0.683 nan 8.150 nan 0.000 0.412 427 G N -0.170 108.629 108.800 -0.002 0.000 2.369 427 G HA2 0.322 4.282 3.960 -0.000 0.000 0.295 427 G HA3 0.322 4.282 3.960 -0.000 0.000 0.295 427 G C -1.439 173.465 174.900 0.007 0.000 1.298 427 G CA -0.664 44.444 45.100 0.013 0.000 0.940 427 G HN 0.967 nan 8.290 nan 0.000 0.536 428 N N -1.333 117.385 118.700 0.030 0.000 2.473 428 N HA 0.631 5.371 4.740 -0.000 0.000 0.291 428 N C -0.695 174.787 175.510 -0.046 0.000 1.083 428 N CA -0.534 52.510 53.050 -0.010 0.000 0.951 428 N CB 2.745 41.233 38.487 0.001 0.000 1.164 428 N HN 0.582 nan 8.380 nan 0.000 0.480 429 V N 1.113 120.978 119.914 -0.081 0.000 3.049 429 V HA 0.274 4.394 4.120 -0.000 0.000 0.309 429 V C -1.235 174.790 176.094 -0.117 0.000 1.148 429 V CA -0.669 61.571 62.300 -0.100 0.000 0.990 429 V CB 2.163 33.926 31.823 -0.100 0.000 1.039 429 V HN 0.664 nan 8.190 nan 0.000 0.430 430 Q N 3.936 123.655 119.800 -0.135 0.000 2.279 430 Q HA 0.410 4.750 4.340 -0.000 0.000 0.256 430 Q C -0.431 175.512 176.000 -0.095 0.000 0.937 430 Q CA -0.407 55.318 55.803 -0.130 0.000 0.933 430 Q CB 1.023 29.661 28.738 -0.166 0.000 1.189 430 Q HN 0.679 nan 8.270 nan 0.000 0.417 431 K N 2.616 122.978 120.400 -0.063 0.000 2.102 431 K HA 0.066 4.386 4.320 -0.000 0.000 0.244 431 K C 0.289 176.884 176.600 -0.008 0.000 1.021 431 K CA -0.764 55.504 56.287 -0.033 0.000 0.913 431 K CB 0.490 32.976 32.500 -0.024 0.000 1.062 431 K HN 0.578 nan 8.250 nan 0.000 0.485 432 D N 1.567 121.974 120.400 0.013 0.000 2.239 432 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 432 D C 0.753 177.080 176.300 0.043 0.000 0.993 432 D CA 1.508 55.532 54.000 0.039 0.000 0.874 432 D CB -0.149 40.675 40.800 0.039 0.000 0.922 432 D HN 0.565 nan 8.370 nan 0.000 0.464 433 D N -2.157 118.258 120.400 0.025 0.000 2.424 433 D HA 0.247 4.887 4.640 -0.000 0.000 0.220 433 D C 1.446 177.760 176.300 0.023 0.000 1.150 433 D CA 0.379 54.395 54.000 0.026 0.000 0.831 433 D CB 0.034 40.844 40.800 0.016 0.000 0.981 433 D HN 0.128 nan 8.370 nan 0.000 0.500 434 G N 0.343 109.155 108.800 0.020 0.000 2.245 434 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 434 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 434 G C 0.528 175.415 174.900 -0.021 0.000 0.985 434 G CA 0.552 45.659 45.100 0.011 0.000 0.625 434 G HN 0.888 nan 8.290 nan 0.000 0.536 435 S N -0.477 115.209 115.700 -0.024 0.000 2.603 435 S HA 0.683 5.153 4.470 -0.000 0.000 0.268 435 S C 0.334 174.896 174.600 -0.062 0.000 1.317 435 S CA -0.153 58.023 58.200 -0.040 0.000 1.012 435 S CB 2.298 65.481 63.200 -0.027 0.000 0.926 435 S HN 1.040 nan 8.310 nan 0.000 0.539 436 V N 1.676 121.543 119.914 -0.079 0.000 2.546 436 V HA 0.640 4.760 4.120 -0.000 0.000 0.284 436 V C 0.615 176.666 176.094 -0.072 0.000 1.050 436 V CA -0.351 61.888 62.300 -0.101 0.000 0.981 436 V CB 1.185 32.926 31.823 -0.137 0.000 0.990 436 V HN 1.061 nan 8.190 nan 0.000 0.474 437 T N 2.345 116.856 114.554 -0.071 0.000 2.916 437 T HA 0.397 4.747 4.350 -0.000 0.000 0.305 437 T C 0.165 174.837 174.700 -0.048 0.000 1.119 437 T CA -0.612 61.458 62.100 -0.051 0.000 1.008 437 T CB 1.210 70.053 68.868 -0.041 0.000 1.129 437 T HN 0.856 nan 8.240 nan 0.000 0.480 438 N N 1.158 119.837 118.700 -0.034 0.000 2.204 438 N HA 0.152 4.892 4.740 -0.000 0.000 0.219 438 N C -0.235 175.259 175.510 -0.026 0.000 1.151 438 N CA -0.355 52.679 53.050 -0.027 0.000 0.867 438 N CB 0.424 38.901 38.487 -0.016 0.000 1.043 438 N HN 0.363 nan 8.380 nan 0.000 0.516 439 T N 2.109 116.645 114.554 -0.029 0.000 2.875 439 T HA 0.321 4.671 4.350 -0.000 0.000 0.307 439 T C 0.046 174.726 174.700 -0.033 0.000 1.013 439 T CA -0.472 61.612 62.100 -0.026 0.000 0.970 439 T CB 0.159 69.014 68.868 -0.021 0.000 0.986 439 T HN 0.148 nan 8.240 nan 0.000 0.536 440 L N 2.945 124.146 121.223 -0.037 0.000 2.305 440 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 440 L C 1.893 178.738 176.870 -0.040 0.000 1.085 440 L CA -0.480 54.330 54.840 -0.050 0.000 0.813 440 L CB 0.930 42.955 42.059 -0.057 0.000 1.157 440 L HN 0.626 nan 8.230 nan 0.000 0.436 441 E N 2.852 123.027 120.200 -0.041 0.000 2.110 441 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 441 E C -0.100 176.487 176.600 -0.022 0.000 0.988 441 E CA 1.113 57.499 56.400 -0.023 0.000 0.804 441 E CB 0.279 29.974 29.700 -0.010 0.000 0.745 441 E HN 0.711 nan 8.360 nan 0.000 0.458 442 N N 1.268 119.946 118.700 -0.036 0.000 2.762 442 N HA 0.241 4.981 4.740 -0.000 0.000 0.252 442 N C -2.789 172.700 175.510 -0.035 0.000 1.269 442 N CA -1.350 51.683 53.050 -0.029 0.000 0.799 442 N CB 1.859 40.334 38.487 -0.021 0.000 1.173 442 N HN -0.010 nan 8.380 nan 0.000 0.516 443 P HA 0.131 nan 4.420 nan 0.000 0.271 443 P C 0.736 178.025 177.300 -0.019 0.000 1.233 443 P CA 0.307 63.392 63.100 -0.026 0.000 0.764 443 P CB 0.602 32.288 31.700 -0.022 0.000 0.825 444 G N 2.501 111.292 108.800 -0.014 0.000 2.386 444 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.295 444 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.295 444 G C 0.045 174.944 174.900 -0.003 0.000 0.979 444 G CA -0.059 45.038 45.100 -0.004 0.000 1.193 444 G HN 0.500 nan 8.290 nan 0.000 0.508 445 S N -0.974 114.726 115.700 0.000 0.000 2.681 445 S HA 0.742 5.212 4.470 -0.000 0.000 0.299 445 S C -0.196 174.415 174.600 0.018 0.000 1.113 445 S CA -0.763 57.438 58.200 0.001 0.000 1.013 445 S CB 2.061 65.255 63.200 -0.009 0.000 1.076 445 S HN 0.956 nan 8.310 nan 0.000 0.534 446 L N 2.647 123.876 121.223 0.011 0.000 2.294 446 L HA 0.620 4.960 4.340 -0.000 0.000 0.283 446 L C -1.369 175.505 176.870 0.006 0.000 1.015 446 L CA -0.094 54.764 54.840 0.030 0.000 0.831 446 L CB -0.066 42.008 42.059 0.026 0.000 1.217 446 L HN 0.570 nan 8.230 nan 0.000 0.420 447 I N 4.266 124.823 120.570 -0.021 0.000 2.493 447 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 447 I C -0.431 175.525 176.117 -0.268 0.000 0.998 447 I CA -0.865 60.319 61.300 -0.194 0.000 1.137 447 I CB 1.941 39.744 38.000 -0.328 0.000 1.310 447 I HN 0.561 nan 8.210 nan 0.000 0.445 448 K N 5.494 125.661 120.400 -0.388 0.000 2.323 448 K HA 0.549 4.869 4.320 -0.000 0.000 0.259 448 K C -1.840 174.422 176.600 -0.564 0.000 0.947 448 K CA -0.383 55.664 56.287 -0.400 0.000 0.819 448 K CB 1.141 33.539 32.500 -0.169 0.000 1.109 448 K HN 0.402 nan 8.250 nan 0.000 0.429 449 F N 2.413 122.219 119.950 -0.240 0.000 2.403 449 F HA 0.274 4.801 4.527 -0.000 0.000 0.355 449 F C -0.075 175.801 175.800 0.127 0.000 1.119 449 F CA -0.730 57.206 58.000 -0.107 0.000 1.007 449 F CB 2.267 40.985 39.000 -0.471 0.000 1.194 449 F HN 0.338 nan 8.300 nan 0.000 0.443 450 T N 3.089 117.856 114.554 0.355 0.000 2.767 450 T HA 0.144 4.494 4.350 -0.000 0.000 0.284 450 T C -0.841 174.009 174.700 0.251 0.000 0.973 450 T CA -0.405 61.846 62.100 0.253 0.000 0.996 450 T CB 0.330 69.258 68.868 0.101 0.000 0.927 450 T HN 0.294 nan 8.240 nan 0.000 0.456 451 Y N 4.269 124.523 120.300 -0.077 0.000 2.569 451 Y HA 0.179 4.729 4.550 -0.000 0.000 0.332 451 Y C 0.928 176.648 175.900 -0.300 0.000 1.120 451 Y CA -0.458 57.317 58.100 -0.542 0.000 1.416 451 Y CB 0.166 38.273 38.460 -0.588 0.000 1.210 451 Y HN 0.537 nan 8.280 nan 0.000 0.528 452 K N 0.000 120.010 120.400 -0.651 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 452 K CA 0.000 56.012 56.287 -0.459 0.000 0.838 452 K CB 0.000 32.285 32.500 -0.359 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543