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 3pup_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTXFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.582 174.600 -0.030 0.000 1.055 35 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 35 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 36 K N 2.018 122.397 120.400 -0.035 0.000 2.274 36 K HA 0.700 5.020 4.320 0.001 0.000 0.262 36 K C -1.383 175.158 176.600 -0.098 0.000 0.961 36 K CA -0.436 55.814 56.287 -0.061 0.000 0.833 36 K CB 1.808 34.275 32.500 -0.054 0.000 1.102 36 K HN 0.037 nan 8.250 nan 0.000 0.436 37 V N 4.443 124.280 119.914 -0.129 0.000 2.311 37 V HA 0.222 4.342 4.120 0.001 0.000 0.275 37 V C -0.449 175.476 176.094 -0.281 0.000 1.022 37 V CA -0.655 61.532 62.300 -0.189 0.000 0.830 37 V CB 1.312 33.051 31.823 -0.139 0.000 1.012 37 V HN 0.863 nan 8.190 nan 0.000 0.452 38 T N 3.937 118.194 114.554 -0.495 0.000 2.817 38 T HA 0.429 4.780 4.350 0.001 0.000 0.293 38 T C 0.215 174.548 174.700 -0.612 0.000 0.964 38 T CA -0.081 61.658 62.100 -0.603 0.000 1.085 38 T CB 1.017 69.355 68.868 -0.883 0.000 0.921 38 T HN 0.648 nan 8.240 nan 0.000 0.502 39 T N 3.058 117.382 114.554 -0.384 0.000 2.841 39 T HA 0.704 5.054 4.350 0.001 0.000 0.283 39 T C -0.334 174.192 174.700 -0.289 0.000 1.000 39 T CA -0.663 61.259 62.100 -0.296 0.000 0.977 39 T CB 1.267 70.013 68.868 -0.204 0.000 0.979 39 T HN 0.602 nan 8.240 nan 0.000 0.446 40 V N -0.082 119.647 119.914 -0.309 0.000 3.188 40 V HA 0.808 4.929 4.120 0.001 0.000 0.305 40 V C -0.979 174.920 176.094 -0.325 0.000 1.232 40 V CA -1.073 60.994 62.300 -0.388 0.000 1.043 40 V CB 1.929 33.294 31.823 -0.763 0.000 1.068 40 V HN 0.555 nan 8.190 nan 0.000 0.439 41 V N 2.055 121.807 119.914 -0.270 0.000 2.294 41 V HA 0.807 4.928 4.120 0.001 0.000 0.272 41 V C 0.553 176.545 176.094 -0.171 0.000 1.027 41 V CA 0.306 62.490 62.300 -0.193 0.000 0.823 41 V CB 0.674 32.428 31.823 -0.115 0.000 1.030 41 V HN 1.339 nan 8.190 nan 0.000 0.457 42 A N 3.591 126.284 122.820 -0.211 0.000 2.342 42 A HA 0.759 5.079 4.320 0.001 0.000 0.323 42 A C 0.245 177.734 177.584 -0.159 0.000 1.125 42 A CA -0.471 51.481 52.037 -0.142 0.000 0.785 42 A CB 1.036 19.970 19.000 -0.111 0.000 1.221 42 A HN 0.608 nan 8.150 nan 0.000 0.463 43 T N 4.495 118.873 114.554 -0.292 0.000 2.919 43 T HA 0.410 4.761 4.350 0.001 0.000 0.302 43 T C -2.391 172.231 174.700 -0.132 0.000 1.031 43 T CA -0.198 61.709 62.100 -0.321 0.000 1.127 43 T CB 0.484 68.956 68.868 -0.660 0.000 0.952 43 T HN 0.465 nan 8.240 nan 0.000 0.540 44 P HA 0.246 nan 4.420 nan 0.000 0.277 44 P C 1.077 178.446 177.300 0.115 0.000 1.240 44 P CA -0.397 62.791 63.100 0.146 0.000 0.798 44 P CB 0.490 32.260 31.700 0.117 0.000 0.979 45 G N 1.344 110.176 108.800 0.054 0.000 2.446 45 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 45 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 45 G C 0.242 175.196 174.900 0.089 0.000 1.168 45 G CA 1.027 46.197 45.100 0.117 0.000 0.771 45 G HN 0.536 nan 8.290 nan 0.000 0.551 46 Q N -2.317 117.502 119.800 0.031 0.000 2.572 46 Q HA 0.593 4.933 4.340 0.001 0.000 0.284 46 Q C 0.434 176.459 176.000 0.041 0.000 1.091 46 Q CA -0.031 55.791 55.803 0.032 0.000 0.840 46 Q CB 1.642 30.384 28.738 0.007 0.000 1.433 46 Q HN 0.674 nan 8.270 nan 0.000 0.471 47 G N 0.467 109.292 108.800 0.042 0.000 2.693 47 G HA2 -0.135 3.826 3.960 0.001 0.000 0.226 47 G HA3 -0.135 3.826 3.960 0.001 0.000 0.226 47 G C -2.326 172.606 174.900 0.054 0.000 1.354 47 G CA -0.556 44.570 45.100 0.043 0.000 0.873 47 G HN 0.625 nan 8.290 nan 0.000 0.562 48 P HA 0.326 nan 4.420 nan 0.000 0.276 48 P C -0.783 176.553 177.300 0.060 0.000 1.244 48 P CA -0.392 62.739 63.100 0.052 0.000 0.801 48 P CB 0.747 32.473 31.700 0.042 0.000 1.006 49 D N 2.093 122.531 120.400 0.062 0.000 2.508 49 D HA 0.052 4.693 4.640 0.001 0.000 0.224 49 D C -0.358 175.968 176.300 0.043 0.000 1.171 49 D CA 0.075 54.115 54.000 0.066 0.000 1.006 49 D CB 0.038 40.887 40.800 0.082 0.000 1.073 49 D HN 0.164 nan 8.370 nan 0.000 0.513 50 R N 3.647 124.169 120.500 0.036 0.000 2.513 50 R HA 0.294 4.634 4.340 0.001 0.000 0.283 50 R C -2.514 173.794 176.300 0.014 0.000 1.535 50 R CA -1.480 54.635 56.100 0.025 0.000 1.315 50 R CB 1.693 32.011 30.300 0.030 0.000 1.163 50 R HN 0.200 nan 8.270 nan 0.000 0.573 51 P HA 0.004 nan 4.420 nan 0.000 0.270 51 P C -0.651 176.620 177.300 -0.049 0.000 1.223 51 P CA -0.019 63.057 63.100 -0.039 0.000 0.785 51 P CB 0.669 32.340 31.700 -0.049 0.000 0.923 52 Q N -1.118 118.621 119.800 -0.101 0.000 2.511 52 Q HA 0.464 4.805 4.340 0.001 0.000 0.289 52 Q C -1.077 174.804 176.000 -0.199 0.000 1.021 52 Q CA -1.019 54.711 55.803 -0.122 0.000 0.785 52 Q CB 1.456 30.139 28.738 -0.091 0.000 1.472 52 Q HN 0.251 nan 8.270 nan 0.000 0.411 53 E N 1.051 121.155 120.200 -0.160 0.000 2.104 53 E HA 0.260 4.611 4.350 0.001 0.000 0.278 53 E C -1.039 175.441 176.600 -0.201 0.000 1.127 53 E CA -0.228 56.071 56.400 -0.168 0.000 0.897 53 E CB 0.862 30.491 29.700 -0.117 0.000 1.043 53 E HN 0.290 nan 8.360 nan 0.000 0.410 54 V N 2.977 122.733 119.914 -0.263 0.000 2.532 54 V HA 0.373 4.493 4.120 0.001 0.000 0.295 54 V C 0.044 176.064 176.094 -0.123 0.000 1.041 54 V CA -0.535 61.627 62.300 -0.230 0.000 0.926 54 V CB 1.899 33.517 31.823 -0.342 0.000 0.992 54 V HN 0.521 nan 8.190 nan 0.000 0.457 55 S N 3.032 118.706 115.700 -0.043 0.000 2.547 55 S HA 0.838 5.308 4.470 0.001 0.000 0.281 55 S C -1.338 173.295 174.600 0.056 0.000 1.118 55 S CA -0.614 57.542 58.200 -0.073 0.000 0.947 55 S CB 1.590 64.728 63.200 -0.103 0.000 1.053 55 S HN 0.773 nan 8.310 nan 0.000 0.482 56 Y N -0.946 119.311 120.300 -0.072 0.000 2.638 56 Y HA 0.884 5.434 4.550 0.000 0.000 0.335 56 Y C -0.506 175.366 175.900 -0.047 0.000 1.155 56 Y CA -0.887 57.186 58.100 -0.046 0.000 1.046 56 Y CB 1.307 39.750 38.460 -0.028 0.000 1.303 56 Y HN 0.553 nan 8.280 nan 0.000 0.460 57 T N 0.099 114.756 114.554 0.171 0.000 2.792 57 T HA 0.442 4.793 4.350 0.001 0.000 0.303 57 T C -1.959 172.800 174.700 0.098 0.000 1.310 57 T CA -0.214 61.926 62.100 0.066 0.000 1.007 57 T CB 0.891 69.760 68.868 0.001 0.000 1.335 57 T HN 0.910 nan 8.240 nan 0.000 0.504 58 D N 1.445 121.879 120.400 0.057 0.000 2.872 58 D HA -0.096 4.545 4.640 0.001 0.000 0.248 58 D C -0.531 175.810 176.300 0.069 0.000 1.104 58 D CA 0.891 54.919 54.000 0.046 0.000 0.784 58 D CB -1.573 39.240 40.800 0.022 0.000 1.036 58 D HN 0.559 nan 8.370 nan 0.000 0.426 59 T N 1.566 116.178 114.554 0.096 0.000 2.727 59 T HA 0.363 4.713 4.350 0.001 0.000 0.298 59 T C 0.719 175.512 174.700 0.155 0.000 0.942 59 T CA -0.462 61.717 62.100 0.132 0.000 0.997 59 T CB 1.297 70.246 68.868 0.135 0.000 0.917 59 T HN 0.050 nan 8.240 nan 0.000 0.487 60 K N 2.033 122.530 120.400 0.161 0.000 2.259 60 K HA 0.586 4.906 4.320 0.001 0.000 0.252 60 K C -0.672 176.033 176.600 0.174 0.000 0.936 60 K CA -1.055 55.315 56.287 0.139 0.000 0.810 60 K CB 2.135 34.674 32.500 0.065 0.000 1.143 60 K HN 0.226 nan 8.250 nan 0.000 0.427 61 V N 3.994 123.957 119.914 0.082 0.000 2.508 61 V HA 0.042 4.162 4.120 0.001 0.000 0.281 61 V C 1.466 177.553 176.094 -0.012 0.000 1.041 61 V CA 0.141 62.395 62.300 -0.076 0.000 1.016 61 V CB 0.421 32.165 31.823 -0.131 0.000 0.984 61 V HN 0.747 nan 8.190 nan 0.000 0.478 62 I N 2.875 123.443 120.570 -0.004 0.000 2.585 62 I HA 0.316 4.487 4.170 0.001 0.000 0.254 62 I C 1.166 177.309 176.117 0.044 0.000 1.129 62 I CA 1.103 62.435 61.300 0.053 0.000 1.455 62 I CB 0.193 38.255 38.000 0.103 0.000 1.111 62 I HN 0.802 nan 8.210 nan 0.000 0.433 63 G N 0.943 109.765 108.800 0.036 0.000 2.356 63 G HA2 0.276 4.236 3.960 0.001 0.000 0.294 63 G HA3 0.276 4.236 3.960 0.001 0.000 0.294 63 G C -2.062 172.939 174.900 0.167 0.000 1.423 63 G CA -0.603 44.560 45.100 0.105 0.000 0.806 63 G HN 0.150 nan 8.290 nan 0.000 0.527 64 N N -0.717 118.068 118.700 0.142 0.000 2.598 64 N HA 0.791 5.532 4.740 0.001 0.000 0.263 64 N C -0.079 175.114 175.510 -0.528 0.000 1.254 64 N CA 0.095 52.984 53.050 -0.270 0.000 0.863 64 N CB 1.681 39.993 38.487 -0.293 0.000 1.586 64 N HN 1.739 nan 8.380 nan 0.000 0.491 65 G N -0.711 107.247 108.800 -1.404 0.000 2.604 65 G HA2 0.494 4.455 3.960 0.001 0.000 0.242 65 G HA3 0.494 4.455 3.960 0.001 0.000 0.242 65 G C 0.582 175.071 174.900 -0.685 0.000 1.208 65 G CA 0.315 44.955 45.100 -0.767 0.000 0.912 65 G HN 0.752 nan 8.290 nan 0.000 0.502 66 S N -0.536 115.016 115.700 -0.245 0.000 2.383 66 S HA 0.042 4.512 4.470 0.001 0.000 0.229 66 S C 2.065 176.623 174.600 -0.071 0.000 1.030 66 S CA 2.535 60.681 58.200 -0.091 0.000 1.002 66 S CB -0.899 62.326 63.200 0.042 0.000 0.829 66 S HN 1.168 nan 8.310 nan 0.000 0.467 67 F N 0.203 120.152 119.950 -0.001 0.000 2.494 67 F HA 0.372 4.901 4.527 0.003 0.000 0.298 67 F C 1.363 177.174 175.800 0.018 0.000 1.106 67 F CA 0.034 58.036 58.000 0.004 0.000 1.452 67 F CB -0.817 38.179 39.000 -0.007 0.000 1.085 67 F HN 0.495 nan 8.300 nan 0.000 0.569 68 G N 0.190 108.733 108.800 -0.429 0.000 2.594 68 G HA2 -0.039 3.921 3.960 0.001 0.000 0.217 68 G HA3 -0.039 3.921 3.960 0.001 0.000 0.217 68 G C -1.073 173.584 174.900 -0.406 0.000 1.163 68 G CA -0.474 44.484 45.100 -0.237 0.000 1.074 68 G HN 0.443 nan 8.290 nan 0.000 0.589 69 V N 0.128 119.986 119.914 -0.093 0.000 2.789 69 V HA 0.710 4.830 4.120 0.001 0.000 0.311 69 V C -0.079 176.037 176.094 0.035 0.000 1.073 69 V CA -0.683 61.548 62.300 -0.116 0.000 0.921 69 V CB 1.782 33.434 31.823 -0.285 0.000 1.009 69 V HN 1.036 nan 8.190 nan 0.000 0.426 70 V N 4.359 124.295 119.914 0.037 0.000 2.444 70 V HA 0.549 4.670 4.120 0.001 0.000 0.294 70 V C -1.135 174.903 176.094 -0.092 0.000 1.022 70 V CA -0.647 61.695 62.300 0.070 0.000 0.850 70 V CB 1.462 33.363 31.823 0.129 0.000 0.992 70 V HN 0.771 nan 8.190 nan 0.000 0.426 71 Y N 2.152 122.494 120.300 0.070 0.000 2.528 71 Y HA 0.586 5.137 4.550 0.001 0.000 0.335 71 Y C 0.298 176.214 175.900 0.026 0.000 1.093 71 Y CA -0.651 57.474 58.100 0.042 0.000 1.134 71 Y CB 1.615 40.085 38.460 0.017 0.000 1.253 71 Y HN 0.507 nan 8.280 nan 0.000 0.478 72 Q N 1.223 121.126 119.800 0.172 0.000 2.257 72 Q HA 0.844 5.185 4.340 0.001 0.000 0.262 72 Q C -1.368 174.630 176.000 -0.003 0.000 0.997 72 Q CA -0.696 55.109 55.803 0.003 0.000 0.873 72 Q CB 1.834 30.478 28.738 -0.156 0.000 1.312 72 Q HN 0.873 nan 8.270 nan 0.000 0.450 73 A N 2.650 125.424 122.820 -0.077 0.000 2.557 73 A HA 0.628 4.949 4.320 0.001 0.000 0.292 73 A C -1.866 175.693 177.584 -0.042 0.000 1.139 73 A CA -0.733 51.286 52.037 -0.030 0.000 0.665 73 A CB 1.720 20.687 19.000 -0.055 0.000 1.285 73 A HN 0.607 nan 8.150 nan 0.000 0.433 74 K N 1.032 121.453 120.400 0.035 0.000 2.502 74 K HA 0.592 4.913 4.320 0.001 0.000 0.254 74 K C -1.372 175.280 176.600 0.087 0.000 0.947 74 K CA -0.479 55.826 56.287 0.030 0.000 0.834 74 K CB 0.978 33.487 32.500 0.016 0.000 1.112 74 K HN 0.646 nan 8.250 nan 0.000 0.427 75 L N 4.735 126.004 121.223 0.076 0.000 2.513 75 L HA -0.027 4.313 4.340 0.001 0.000 0.272 75 L C 1.310 178.220 176.870 0.068 0.000 1.187 75 L CA -0.579 54.320 54.840 0.098 0.000 0.895 75 L CB 0.517 42.633 42.059 0.094 0.000 1.147 75 L HN 0.945 nan 8.230 nan 0.000 0.483 76 C N 1.645 120.981 119.300 0.060 0.000 2.413 76 C HA -0.160 4.301 4.460 0.001 0.000 0.277 76 C C 2.141 177.143 174.990 0.019 0.000 1.265 76 C CA 0.422 59.455 59.018 0.025 0.000 1.752 76 C CB -0.759 26.980 27.740 -0.001 0.000 1.998 76 C HN 0.870 nan 8.230 nan 0.000 0.489 77 D N 1.239 121.654 120.400 0.025 0.000 2.083 77 D HA -0.083 4.557 4.640 0.001 0.000 0.199 77 D C 2.302 178.617 176.300 0.025 0.000 0.980 77 D CA 2.131 56.144 54.000 0.022 0.000 0.851 77 D CB -0.762 40.055 40.800 0.028 0.000 0.997 77 D HN 0.559 nan 8.370 nan 0.000 0.449 78 S N -0.797 114.924 115.700 0.035 0.000 2.489 78 S HA 0.187 4.657 4.470 0.001 0.000 0.228 78 S C 1.859 176.475 174.600 0.027 0.000 0.995 78 S CA 0.832 59.052 58.200 0.032 0.000 0.934 78 S CB 0.190 63.414 63.200 0.041 0.000 0.771 78 S HN 0.468 nan 8.310 nan 0.000 0.522 79 G N 1.374 110.191 108.800 0.028 0.000 2.168 79 G HA2 -0.332 3.629 3.960 0.001 0.000 0.263 79 G HA3 -0.332 3.629 3.960 0.001 0.000 0.263 79 G C -0.154 174.759 174.900 0.021 0.000 0.977 79 G CA 0.421 45.534 45.100 0.022 0.000 0.659 79 G HN 0.732 nan 8.290 nan 0.000 0.533 80 E N 0.048 120.266 120.200 0.031 0.000 2.313 80 E HA 0.529 4.880 4.350 0.001 0.000 0.276 80 E C 0.775 177.391 176.600 0.026 0.000 1.031 80 E CA -0.806 55.614 56.400 0.034 0.000 0.857 80 E CB 0.326 30.052 29.700 0.044 0.000 1.040 80 E HN 0.339 nan 8.360 nan 0.000 0.408 81 L N 4.275 125.507 121.223 0.015 0.000 2.417 81 L HA 0.333 4.673 4.340 0.001 0.000 0.268 81 L C -0.036 176.852 176.870 0.029 0.000 1.158 81 L CA -0.476 54.340 54.840 -0.039 0.000 0.819 81 L CB 1.003 42.980 42.059 -0.137 0.000 1.112 81 L HN 0.456 nan 8.230 nan 0.000 0.458 82 V N -0.522 119.388 119.914 -0.006 0.000 3.181 82 V HA 0.941 5.061 4.120 0.001 0.000 0.308 82 V C -0.607 175.539 176.094 0.085 0.000 1.214 82 V CA -0.911 61.431 62.300 0.071 0.000 1.053 82 V CB 1.732 33.577 31.823 0.036 0.000 1.069 82 V HN 0.798 nan 8.190 nan 0.000 0.441 83 A N 1.933 124.839 122.820 0.144 0.000 2.337 83 A HA 0.931 5.251 4.320 0.001 0.000 0.329 83 A C -0.676 176.958 177.584 0.083 0.000 1.146 83 A CA -0.737 51.394 52.037 0.156 0.000 0.800 83 A CB 0.903 20.019 19.000 0.193 0.000 1.220 83 A HN 0.923 nan 8.150 nan 0.000 0.472 84 I N 2.060 122.694 120.570 0.106 0.000 2.410 84 I HA 0.318 4.488 4.170 0.001 0.000 0.286 84 I C -0.021 176.207 176.117 0.185 0.000 1.009 84 I CA -0.411 60.940 61.300 0.085 0.000 1.111 84 I CB 1.770 39.769 38.000 -0.003 0.000 1.262 84 I HN 0.669 nan 8.210 nan 0.000 0.443 85 K N 7.251 127.715 120.400 0.107 0.000 2.240 85 K HA 0.366 4.687 4.320 0.001 0.000 0.271 85 K C -0.737 175.926 176.600 0.106 0.000 1.018 85 K CA -0.612 55.756 56.287 0.135 0.000 0.874 85 K CB 1.152 33.711 32.500 0.099 0.000 1.098 85 K HN 0.492 nan 8.250 nan 0.000 0.458 86 K N 4.726 125.226 120.400 0.167 0.000 2.367 86 K HA 0.230 4.551 4.320 0.001 0.000 0.263 86 K C -0.904 175.808 176.600 0.185 0.000 1.000 86 K CA -0.766 55.606 56.287 0.142 0.000 0.891 86 K CB 1.255 33.859 32.500 0.175 0.000 1.117 86 K HN 0.479 nan 8.250 nan 0.000 0.443 87 V N 2.079 122.110 119.914 0.195 0.000 2.864 87 V HA 0.536 4.656 4.120 0.001 0.000 0.314 87 V C -0.560 175.681 176.094 0.245 0.000 1.073 87 V CA -1.321 61.101 62.300 0.204 0.000 0.956 87 V CB 1.551 33.445 31.823 0.119 0.000 1.023 87 V HN 0.736 nan 8.190 nan 0.000 0.435 88 L N 2.603 123.898 121.223 0.120 0.000 2.453 88 L HA 0.436 4.777 4.340 0.001 0.000 0.272 88 L C 0.188 177.020 176.870 -0.062 0.000 1.182 88 L CA 0.604 55.347 54.840 -0.161 0.000 0.858 88 L CB 0.872 42.812 42.059 -0.198 0.000 1.120 88 L HN 1.008 nan 8.230 nan 0.000 0.474 89 Q N 3.740 123.498 119.800 -0.070 0.000 2.340 89 Q HA 0.201 4.541 4.340 0.001 0.000 0.259 89 Q C -0.863 175.131 176.000 -0.010 0.000 0.964 89 Q CA -0.386 55.432 55.803 0.025 0.000 0.900 89 Q CB 0.842 29.668 28.738 0.146 0.000 1.228 89 Q HN 0.599 nan 8.270 nan 0.000 0.449 90 D N 3.518 123.918 120.400 -0.000 0.000 2.658 90 D HA -0.057 4.584 4.640 0.001 0.000 0.230 90 D C 0.698 176.993 176.300 -0.008 0.000 1.118 90 D CA 0.973 54.969 54.000 -0.006 0.000 0.848 90 D CB 0.934 41.737 40.800 0.005 0.000 1.160 90 D HN 0.739 nan 8.370 nan 0.000 0.497 91 K N 4.403 124.791 120.400 -0.018 0.000 2.002 91 K HA -0.216 4.104 4.320 0.001 0.000 0.209 91 K C 2.429 179.020 176.600 -0.015 0.000 1.048 91 K CA 2.606 58.880 56.287 -0.021 0.000 0.930 91 K CB -1.253 31.235 32.500 -0.021 0.000 0.714 91 K HN 0.627 nan 8.250 nan 0.000 0.438 92 R N -0.549 119.945 120.500 -0.010 0.000 2.094 92 R HA 0.074 4.415 4.340 0.001 0.000 0.239 92 R C 1.424 177.722 176.300 -0.003 0.000 1.137 92 R CA 1.856 57.953 56.100 -0.006 0.000 0.943 92 R CB -1.051 29.248 30.300 -0.002 0.000 0.850 92 R HN 0.576 nan 8.270 nan 0.000 0.433 93 F N -2.233 117.717 119.950 0.000 0.000 2.603 93 F HA 0.725 5.252 4.527 0.001 0.000 0.317 93 F C 0.713 176.519 175.800 0.009 0.000 1.066 93 F CA -1.634 56.369 58.000 0.004 0.000 0.941 93 F CB 1.551 40.555 39.000 0.005 0.000 1.291 93 F HN 0.699 nan 8.300 nan 0.000 0.472 94 K N 0.129 120.534 120.400 0.009 0.000 2.218 94 K HA 0.422 4.742 4.320 0.001 0.000 0.276 94 K C -0.105 176.500 176.600 0.009 0.000 1.022 94 K CA -0.662 55.635 56.287 0.016 0.000 0.946 94 K CB 0.274 32.780 32.500 0.010 0.000 1.000 94 K HN 0.748 nan 8.250 nan 0.000 0.468 95 N N 1.806 120.513 118.700 0.011 0.000 2.452 95 N HA -0.009 4.732 4.740 0.001 0.000 0.266 95 N C 0.889 176.379 175.510 -0.034 0.000 1.175 95 N CA 0.008 53.054 53.050 -0.007 0.000 0.945 95 N CB 0.909 39.390 38.487 -0.010 0.000 1.063 95 N HN 0.672 nan 8.380 nan 0.000 0.472 96 R N 3.050 123.538 120.500 -0.019 0.000 2.073 96 R HA -0.153 4.188 4.340 0.001 0.000 0.234 96 R C 1.477 177.756 176.300 -0.035 0.000 1.134 96 R CA 1.441 57.527 56.100 -0.023 0.000 0.952 96 R CB -0.106 30.191 30.300 -0.005 0.000 0.850 96 R HN 0.763 nan 8.270 nan 0.000 0.433 97 E N 0.343 120.529 120.200 -0.024 0.000 2.058 97 E HA -0.235 4.115 4.350 0.001 0.000 0.194 97 E C 2.049 178.594 176.600 -0.091 0.000 0.997 97 E CA 1.353 57.740 56.400 -0.022 0.000 0.801 97 E CB -0.144 29.560 29.700 0.007 0.000 0.746 97 E HN 0.154 nan 8.360 nan 0.000 0.450 98 L N 1.479 122.622 121.223 -0.132 0.000 1.990 98 L HA -0.271 4.070 4.340 0.001 0.000 0.213 98 L C 2.246 178.979 176.870 -0.228 0.000 1.072 98 L CA 1.998 56.694 54.840 -0.241 0.000 0.755 98 L CB -0.839 41.019 42.059 -0.335 0.000 0.889 98 L HN 0.227 nan 8.230 nan 0.000 0.432 99 Q N -0.722 118.980 119.800 -0.165 0.000 2.135 99 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 99 Q C 2.303 178.219 176.000 -0.139 0.000 0.981 99 Q CA 2.064 57.786 55.803 -0.135 0.000 0.856 99 Q CB -0.191 28.495 28.738 -0.086 0.000 0.902 99 Q HN 0.619 nan 8.270 nan 0.000 0.425 100 I N 0.243 120.733 120.570 -0.134 0.000 2.163 100 I HA -0.273 3.897 4.170 0.001 0.000 0.240 100 I C 2.286 178.256 176.117 -0.246 0.000 1.081 100 I CA 0.835 62.037 61.300 -0.164 0.000 1.353 100 I CB -0.291 37.650 38.000 -0.098 0.000 1.054 100 I HN 0.286 nan 8.210 nan 0.000 0.407 101 M N 0.290 119.730 119.600 -0.266 0.000 2.195 101 M HA -0.209 4.272 4.480 0.001 0.000 0.260 101 M C 2.265 178.435 176.300 -0.217 0.000 1.066 101 M CA 1.720 56.834 55.300 -0.309 0.000 1.089 101 M CB -1.250 31.199 32.600 -0.252 0.000 1.377 101 M HN 0.254 nan 8.290 nan 0.000 0.411 102 R N -0.018 120.377 120.500 -0.175 0.000 2.148 102 R HA -0.050 4.291 4.340 0.001 0.000 0.223 102 R C 1.909 178.148 176.300 -0.103 0.000 1.088 102 R CA 0.742 56.779 56.100 -0.105 0.000 0.985 102 R CB -0.052 30.201 30.300 -0.078 0.000 0.880 102 R HN 0.429 nan 8.270 nan 0.000 0.451 103 K N 0.316 120.615 120.400 -0.168 0.000 2.418 103 K HA 0.100 4.421 4.320 0.001 0.000 0.195 103 K C 0.263 176.721 176.600 -0.238 0.000 1.035 103 K CA 0.416 56.570 56.287 -0.220 0.000 1.003 103 K CB 0.275 32.560 32.500 -0.357 0.000 0.793 103 K HN 0.092 nan 8.250 nan 0.000 0.494 104 L N 1.291 122.412 121.223 -0.170 0.000 2.309 104 L HA 0.296 4.636 4.340 0.001 0.000 0.282 104 L C -0.879 176.005 176.870 0.024 0.000 1.036 104 L CA -0.768 54.060 54.840 -0.019 0.000 0.806 104 L CB 1.303 43.295 42.059 -0.111 0.000 1.220 104 L HN -0.074 nan 8.230 nan 0.000 0.429 105 D N 2.241 122.710 120.400 0.115 0.000 2.470 105 D HA 0.343 4.983 4.640 0.001 0.000 0.233 105 D C -1.311 174.904 176.300 -0.143 0.000 1.372 105 D CA -0.168 53.827 54.000 -0.008 0.000 0.994 105 D CB 0.862 41.683 40.800 0.035 0.000 1.377 105 D HN 0.498 nan 8.370 nan 0.000 0.586 106 H N 2.497 121.359 119.070 -0.347 0.000 3.094 106 H HA 0.154 4.711 4.556 0.001 0.000 0.335 106 H C 0.707 175.873 175.328 -0.270 0.000 1.254 106 H CA -0.452 55.318 56.048 -0.463 0.000 1.240 106 H CB 1.261 30.428 29.762 -0.992 0.000 1.936 106 H HN 0.499 nan 8.280 nan 0.000 0.536 107 C N 1.830 120.818 119.300 -0.521 0.000 2.456 107 C HA 0.160 4.621 4.460 0.001 0.000 0.279 107 C C 0.959 175.914 174.990 -0.059 0.000 1.427 107 C CA 0.352 59.225 59.018 -0.243 0.000 1.778 107 C CB -1.453 26.115 27.740 -0.286 0.000 1.842 107 C HN 0.595 nan 8.230 nan 0.000 0.531 108 N N 0.869 119.662 118.700 0.155 0.000 2.451 108 N HA 0.519 5.259 4.740 0.001 0.000 0.264 108 N C -0.814 174.744 175.510 0.080 0.000 1.167 108 N CA 0.083 53.202 53.050 0.114 0.000 0.898 108 N CB 0.109 38.669 38.487 0.123 0.000 1.176 108 N HN 0.566 nan 8.380 nan 0.000 0.507 109 I N 0.745 121.358 120.570 0.072 0.000 2.627 109 I HA 0.123 4.294 4.170 0.001 0.000 0.288 109 I C -0.169 175.962 176.117 0.022 0.000 1.202 109 I CA -1.328 60.015 61.300 0.071 0.000 1.050 109 I CB 2.037 40.068 38.000 0.052 0.000 1.264 109 I HN -0.147 nan 8.210 nan 0.000 0.429 110 V N 3.239 123.179 119.914 0.043 0.000 2.644 110 V HA 0.157 4.277 4.120 0.001 0.000 0.305 110 V C 0.385 176.453 176.094 -0.043 0.000 1.053 110 V CA -0.064 62.236 62.300 -0.000 0.000 1.186 110 V CB 0.254 32.087 31.823 0.017 0.000 0.895 110 V HN 0.853 nan 8.190 nan 0.000 0.490 111 R N 3.580 124.049 120.500 -0.053 0.000 2.297 111 R HA 0.545 4.886 4.340 0.001 0.000 0.308 111 R C -0.489 175.765 176.300 -0.076 0.000 1.029 111 R CA -0.986 55.068 56.100 -0.077 0.000 0.929 111 R CB 1.260 31.515 30.300 -0.076 0.000 1.046 111 R HN 0.859 nan 8.270 nan 0.000 0.461 112 L N 5.318 126.488 121.223 -0.089 0.000 2.385 112 L HA 0.181 4.521 4.340 0.001 0.000 0.281 112 L C 0.709 177.519 176.870 -0.099 0.000 1.106 112 L CA 0.621 55.423 54.840 -0.063 0.000 0.856 112 L CB 0.585 42.614 42.059 -0.050 0.000 1.186 112 L HN 0.718 nan 8.230 nan 0.000 0.453 113 R N 3.653 124.067 120.500 -0.143 0.000 2.057 113 R HA 0.149 4.490 4.340 0.001 0.000 0.224 113 R C -0.469 175.448 176.300 -0.638 0.000 1.136 113 R CA 1.114 56.969 56.100 -0.409 0.000 0.968 113 R CB 0.088 30.165 30.300 -0.371 0.000 0.863 113 R HN 0.552 nan 8.270 nan 0.000 0.433 114 Y N -1.412 118.938 120.300 0.083 0.000 2.625 114 Y HA 0.379 4.930 4.550 0.001 0.000 0.338 114 Y C -0.885 175.112 175.900 0.161 0.000 1.123 114 Y CA -1.785 56.364 58.100 0.082 0.000 1.046 114 Y CB 1.552 40.053 38.460 0.069 0.000 1.299 114 Y HN -0.068 nan 8.280 nan 0.000 0.464 115 F N 0.722 120.800 119.950 0.214 0.000 2.601 115 F HA 0.916 5.444 4.527 0.001 0.000 0.309 115 F C -1.695 174.146 175.800 0.068 0.000 1.089 115 F CA -1.783 56.215 58.000 -0.004 0.000 0.940 115 F CB 1.766 40.696 39.000 -0.117 0.000 1.273 115 F HN 0.348 nan 8.300 nan 0.000 0.450 116 F N -0.201 119.735 119.950 -0.023 0.000 2.711 116 F HA 0.759 5.286 4.527 0.001 0.000 0.313 116 F C -2.413 173.268 175.800 -0.200 0.000 1.141 116 F CA -2.020 55.917 58.000 -0.105 0.000 0.941 116 F CB 1.123 40.102 39.000 -0.035 0.000 1.349 116 F HN 0.507 nan 8.300 nan 0.000 0.464 117 Y N 1.229 121.772 120.300 0.406 0.000 2.377 117 Y HA 0.691 5.242 4.550 0.000 0.000 0.339 117 Y C 0.404 176.505 175.900 0.335 0.000 1.011 117 Y CA -0.131 58.137 58.100 0.281 0.000 1.093 117 Y CB 2.060 40.644 38.460 0.207 0.000 1.201 117 Y HN 0.948 nan 8.280 nan 0.000 0.455 118 S N 0.764 116.724 115.700 0.434 0.000 2.819 118 S HA 0.911 5.382 4.470 0.001 0.000 0.299 118 S C -0.844 173.963 174.600 0.344 0.000 1.192 118 S CA -0.320 58.095 58.200 0.358 0.000 0.847 118 S CB 1.420 64.843 63.200 0.372 0.000 1.224 118 S HN 0.800 nan 8.310 nan 0.000 0.537 122 K N 1.299 121.878 120.400 0.299 0.000 2.281 122 K HA 0.686 5.007 4.320 0.001 0.000 0.272 122 K C 0.059 176.759 176.600 0.167 0.000 1.048 122 K CA 0.086 56.483 56.287 0.184 0.000 0.898 122 K CB 0.454 33.026 32.500 0.120 0.000 1.128 122 K HN 0.804 nan 8.250 nan 0.000 0.460 123 K N 0.036 120.502 120.400 0.111 0.000 2.168 123 K HA 0.484 4.804 4.320 0.001 0.000 0.258 123 K C 0.783 177.419 176.600 0.060 0.000 1.010 123 K CA 0.295 56.637 56.287 0.092 0.000 0.929 123 K CB -0.809 31.732 32.500 0.069 0.000 0.998 123 K HN 1.272 nan 8.250 nan 0.000 0.479 124 D N -0.008 120.425 120.400 0.055 0.000 2.746 124 D HA -0.117 4.523 4.640 0.001 0.000 0.236 124 D C -0.012 176.300 176.300 0.020 0.000 1.129 124 D CA 1.614 55.634 54.000 0.035 0.000 0.691 124 D CB -1.941 38.872 40.800 0.023 0.000 1.077 124 D HN 0.782 nan 8.370 nan 0.000 0.432 125 E N -2.130 118.086 120.200 0.027 0.000 2.423 125 E HA 0.609 4.960 4.350 0.001 0.000 0.280 125 E C -1.194 175.390 176.600 -0.027 0.000 1.030 125 E CA -0.699 55.682 56.400 -0.032 0.000 0.812 125 E CB 2.597 32.236 29.700 -0.101 0.000 1.313 125 E HN 0.346 nan 8.360 nan 0.000 0.456 126 V N 2.146 122.008 119.914 -0.086 0.000 2.417 126 V HA 0.400 4.520 4.120 0.001 0.000 0.291 126 V C -1.223 174.838 176.094 -0.056 0.000 1.024 126 V CA -0.595 61.718 62.300 0.022 0.000 0.861 126 V CB 0.763 32.617 31.823 0.053 0.000 0.985 126 V HN 0.529 nan 8.190 nan 0.000 0.436 127 Y N 3.923 124.319 120.300 0.159 0.000 2.352 127 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 127 Y C -0.060 175.909 175.900 0.114 0.000 0.992 127 Y CA -0.748 57.425 58.100 0.122 0.000 1.100 127 Y CB 1.900 40.414 38.460 0.091 0.000 1.192 127 Y HN 0.521 nan 8.280 nan 0.000 0.458 128 L N 4.997 126.330 121.223 0.184 0.000 2.349 128 L HA 0.356 4.696 4.340 0.001 0.000 0.275 128 L C -0.670 176.110 176.870 -0.151 0.000 1.115 128 L CA -0.145 54.642 54.840 -0.089 0.000 0.820 128 L CB 0.312 42.328 42.059 -0.073 0.000 1.135 128 L HN 0.622 nan 8.230 nan 0.000 0.445 129 N N 6.400 124.849 118.700 -0.418 0.000 2.448 129 N HA 0.361 5.102 4.740 0.001 0.000 0.279 129 N C -1.427 173.824 175.510 -0.431 0.000 1.025 129 N CA -0.552 52.179 53.050 -0.531 0.000 0.898 129 N CB 1.709 39.489 38.487 -1.178 0.000 1.303 129 N HN 0.479 nan 8.380 nan 0.000 0.495 130 L N 2.007 123.118 121.223 -0.187 0.000 2.275 130 L HA 0.463 4.803 4.340 0.001 0.000 0.288 130 L C -0.002 176.848 176.870 -0.032 0.000 1.046 130 L CA -0.943 53.855 54.840 -0.070 0.000 0.805 130 L CB 1.612 43.648 42.059 -0.038 0.000 1.193 130 L HN 0.134 nan 8.230 nan 0.000 0.426 131 V N 5.632 125.570 119.914 0.041 0.000 2.318 131 V HA 0.369 4.490 4.120 0.001 0.000 0.271 131 V C 0.213 176.341 176.094 0.057 0.000 1.030 131 V CA -0.179 62.168 62.300 0.078 0.000 0.844 131 V CB 1.217 33.171 31.823 0.219 0.000 1.015 131 V HN 0.520 nan 8.190 nan 0.000 0.460 132 L N 2.993 124.241 121.223 0.042 0.000 2.304 132 L HA 0.627 4.967 4.340 0.001 0.000 0.268 132 L C 0.209 177.103 176.870 0.041 0.000 1.010 132 L CA -0.980 53.875 54.840 0.025 0.000 0.813 132 L CB 1.037 43.111 42.059 0.026 0.000 1.315 132 L HN 0.372 nan 8.230 nan 0.000 0.445 133 D N -0.003 120.409 120.400 0.020 0.000 2.449 133 D HA -0.031 4.609 4.640 0.001 0.000 0.236 133 D C -0.920 175.432 176.300 0.086 0.000 1.149 133 D CA 0.510 54.532 54.000 0.038 0.000 0.878 133 D CB 0.495 41.294 40.800 -0.002 0.000 1.198 133 D HN 0.247 nan 8.370 nan 0.000 0.446 134 Y N 1.332 121.626 120.300 -0.010 0.000 2.330 134 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 134 Y C -0.827 175.065 175.900 -0.014 0.000 1.036 134 Y CA -0.523 57.573 58.100 -0.008 0.000 1.125 134 Y CB 0.950 39.410 38.460 0.001 0.000 1.194 134 Y HN 0.044 nan 8.280 nan 0.000 0.469 135 V N 8.952 128.391 119.914 -0.792 0.000 2.569 135 V HA 0.290 4.411 4.120 0.001 0.000 0.301 135 V C -1.925 173.677 176.094 -0.820 0.000 1.044 135 V CA -1.357 60.600 62.300 -0.572 0.000 0.874 135 V CB 1.900 33.541 31.823 -0.303 0.000 1.002 135 V HN 0.755 nan 8.190 nan 0.000 0.424 136 P HA 0.093 nan 4.420 nan 0.000 0.224 136 P C 0.268 177.462 177.300 -0.175 0.000 1.157 136 P CA 0.929 63.830 63.100 -0.332 0.000 0.799 136 P CB 1.017 32.706 31.700 -0.018 0.000 0.809 137 E N -0.463 119.636 120.200 -0.169 0.000 2.370 137 E HA 0.468 4.818 4.350 0.001 0.000 0.259 137 E C -0.111 176.412 176.600 -0.128 0.000 0.947 137 E CA -0.256 56.078 56.400 -0.110 0.000 0.809 137 E CB 2.037 31.683 29.700 -0.091 0.000 1.300 137 E HN -0.010 nan 8.360 nan 0.000 0.419 138 T N -3.540 110.965 114.554 -0.083 0.000 2.896 138 T HA 0.312 4.663 4.350 0.001 0.000 0.297 138 T C 0.982 175.645 174.700 -0.061 0.000 1.108 138 T CA -0.680 61.370 62.100 -0.083 0.000 1.004 138 T CB 0.981 69.832 68.868 -0.028 0.000 1.159 138 T HN 0.031 nan 8.240 nan 0.000 0.499 139 V N 1.142 120.999 119.914 -0.095 0.000 2.392 139 V HA -0.116 4.004 4.120 0.001 0.000 0.249 139 V C 2.099 178.209 176.094 0.026 0.000 1.059 139 V CA 2.143 64.398 62.300 -0.076 0.000 1.051 139 V CB -1.317 30.441 31.823 -0.107 0.000 0.658 139 V HN 0.904 nan 8.190 nan 0.000 0.455 140 Y N 1.508 121.781 120.300 -0.046 0.000 2.081 140 Y HA -0.320 4.230 4.550 0.001 0.000 0.280 140 Y C 2.713 178.635 175.900 0.036 0.000 1.163 140 Y CA 2.128 60.230 58.100 0.003 0.000 1.135 140 Y CB -0.317 38.137 38.460 -0.010 0.000 0.970 140 Y HN 0.112 nan 8.280 nan 0.000 0.498 141 R N -0.641 119.872 120.500 0.021 0.000 2.073 141 R HA -0.151 4.190 4.340 0.001 0.000 0.234 141 R C 2.251 178.547 176.300 -0.007 0.000 1.134 141 R CA 1.814 57.895 56.100 -0.032 0.000 0.952 141 R CB -0.857 29.477 30.300 0.057 0.000 0.850 141 R HN 0.280 nan 8.270 nan 0.000 0.433 142 V N 1.218 121.151 119.914 0.033 0.000 2.233 142 V HA -0.301 3.819 4.120 0.001 0.000 0.247 142 V C 2.490 178.708 176.094 0.206 0.000 1.050 142 V CA 2.082 64.459 62.300 0.128 0.000 1.010 142 V CB -0.903 30.979 31.823 0.099 0.000 0.637 142 V HN 0.469 nan 8.190 nan 0.000 0.444 143 A N -0.302 122.568 122.820 0.084 0.000 1.927 143 A HA -0.331 3.989 4.320 0.001 0.000 0.220 143 A C 2.424 180.036 177.584 0.046 0.000 1.185 143 A CA 2.486 54.562 52.037 0.064 0.000 0.639 143 A CB -0.650 18.354 19.000 0.007 0.000 0.820 143 A HN 0.507 nan 8.150 nan 0.000 0.451 144 R N -1.641 118.810 120.500 -0.081 0.000 2.090 144 R HA -0.154 4.187 4.340 0.001 0.000 0.228 144 R C 2.285 178.574 176.300 -0.018 0.000 1.110 144 R CA 1.353 57.378 56.100 -0.124 0.000 0.973 144 R CB -0.480 29.631 30.300 -0.314 0.000 0.869 144 R HN 0.819 nan 8.270 nan 0.000 0.440 145 H N -0.387 118.664 119.070 -0.032 0.000 2.352 145 H HA -0.193 4.363 4.556 0.001 0.000 0.299 145 H C 1.363 176.648 175.328 -0.071 0.000 1.097 145 H CA 2.092 58.107 56.048 -0.055 0.000 1.311 145 H CB -0.232 29.481 29.762 -0.081 0.000 1.377 145 H HN 0.275 nan 8.280 nan 0.000 0.504 146 Y N 0.404 120.694 120.300 -0.017 0.000 2.181 146 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 146 Y C 3.383 179.218 175.900 -0.108 0.000 1.146 146 Y CA 1.435 59.505 58.100 -0.049 0.000 1.164 146 Y CB -0.263 38.223 38.460 0.043 0.000 0.982 146 Y HN 0.167 nan 8.280 nan 0.000 0.515 147 S N -0.644 115.091 115.700 0.058 0.000 2.348 147 S HA -0.204 4.266 4.470 0.001 0.000 0.221 147 S C 2.410 176.974 174.600 -0.060 0.000 1.033 147 S CA 1.192 59.392 58.200 -0.000 0.000 1.010 147 S CB -0.187 63.010 63.200 -0.005 0.000 0.891 147 S HN 0.288 nan 8.310 nan 0.000 0.442 148 R N 0.644 121.084 120.500 -0.101 0.000 2.139 148 R HA 0.063 4.403 4.340 0.001 0.000 0.243 148 R C 2.038 178.252 176.300 -0.144 0.000 1.145 148 R CA 1.033 57.065 56.100 -0.113 0.000 0.976 148 R CB -1.258 28.970 30.300 -0.120 0.000 0.866 148 R HN 0.531 nan 8.270 nan 0.000 0.449 149 A N 0.141 122.828 122.820 -0.222 0.000 2.327 149 A HA 0.230 4.551 4.320 0.001 0.000 0.228 149 A C 0.496 178.016 177.584 -0.107 0.000 1.275 149 A CA -0.029 51.881 52.037 -0.212 0.000 0.875 149 A CB -0.380 18.392 19.000 -0.381 0.000 0.925 149 A HN 0.539 nan 8.150 nan 0.000 0.493 150 K N -0.560 119.802 120.400 -0.064 0.000 3.213 150 K HA -0.188 4.133 4.320 0.001 0.000 0.266 150 K C -0.141 176.462 176.600 0.006 0.000 0.911 150 K CA 1.101 57.375 56.287 -0.022 0.000 0.684 150 K CB -1.701 30.785 32.500 -0.022 0.000 1.402 150 K HN 0.551 nan 8.250 nan 0.000 0.465 151 Q N -1.188 118.635 119.800 0.038 0.000 2.605 151 Q HA 0.625 4.965 4.340 0.001 0.000 0.296 151 Q C -0.246 175.860 176.000 0.176 0.000 1.056 151 Q CA -0.467 55.400 55.803 0.107 0.000 0.778 151 Q CB 2.599 31.413 28.738 0.127 0.000 1.497 151 Q HN 0.422 nan 8.270 nan 0.000 0.443 152 T N -1.705 112.960 114.554 0.184 0.000 2.893 152 T HA 0.651 5.001 4.350 0.001 0.000 0.291 152 T C 0.016 174.716 174.700 -0.001 0.000 1.028 152 T CA -0.794 61.372 62.100 0.110 0.000 0.995 152 T CB 0.801 69.701 68.868 0.054 0.000 1.051 152 T HN 0.642 nan 8.240 nan 0.000 0.470 153 L N 2.433 123.469 121.223 -0.312 0.000 2.593 153 L HA 0.150 4.491 4.340 0.001 0.000 0.287 153 L C -1.955 174.817 176.870 -0.164 0.000 1.243 153 L CA -1.094 53.393 54.840 -0.588 0.000 0.890 153 L CB 0.407 42.213 42.059 -0.421 0.000 1.134 153 L HN 0.547 nan 8.230 nan 0.000 0.502 154 P HA -0.014 nan 4.420 nan 0.000 0.267 154 P C 0.911 178.200 177.300 -0.019 0.000 1.205 154 P CA -0.294 62.822 63.100 0.027 0.000 0.765 154 P CB 0.821 32.571 31.700 0.084 0.000 0.828 155 V N 3.940 123.842 119.914 -0.021 0.000 2.453 155 V HA -0.258 3.862 4.120 0.001 0.000 0.252 155 V C 2.111 178.161 176.094 -0.073 0.000 1.068 155 V CA 1.600 63.905 62.300 0.007 0.000 1.070 155 V CB -1.006 30.840 31.823 0.038 0.000 0.664 155 V HN 0.576 nan 8.190 nan 0.000 0.461 156 I N -0.706 119.756 120.570 -0.180 0.000 2.194 156 I HA -0.280 3.891 4.170 0.001 0.000 0.246 156 I C 2.198 178.108 176.117 -0.343 0.000 1.093 156 I CA 1.947 63.069 61.300 -0.296 0.000 1.355 156 I CB -0.323 37.430 38.000 -0.410 0.000 1.046 156 I HN 0.305 nan 8.210 nan 0.000 0.413 157 Y N -0.585 119.542 120.300 -0.288 0.000 2.314 157 Y HA -0.119 4.432 4.550 0.001 0.000 0.293 157 Y C 2.452 177.966 175.900 -0.642 0.000 1.129 157 Y CA 1.306 59.048 58.100 -0.596 0.000 1.201 157 Y CB -1.009 37.103 38.460 -0.581 0.000 0.999 157 Y HN 0.004 nan 8.280 nan 0.000 0.541 158 V N 0.233 120.089 119.914 -0.096 0.000 2.261 158 V HA -0.331 3.790 4.120 0.001 0.000 0.246 158 V C 2.242 178.466 176.094 0.217 0.000 1.047 158 V CA 2.001 64.354 62.300 0.088 0.000 1.015 158 V CB -0.632 31.300 31.823 0.182 0.000 0.642 158 V HN 0.310 nan 8.190 nan 0.000 0.446 159 K N -0.215 120.283 120.400 0.162 0.000 2.034 159 K HA -0.224 4.096 4.320 0.001 0.000 0.214 159 K C 2.140 178.900 176.600 0.266 0.000 1.051 159 K CA 1.802 58.224 56.287 0.225 0.000 0.931 159 K CB -0.502 31.906 32.500 -0.154 0.000 0.715 159 K HN 0.322 nan 8.250 nan 0.000 0.446 160 L N -0.195 121.045 121.223 0.028 0.000 2.079 160 L HA -0.230 4.111 4.340 0.001 0.000 0.210 160 L C 2.419 179.431 176.870 0.236 0.000 1.081 160 L CA 1.203 56.065 54.840 0.037 0.000 0.752 160 L CB -0.394 41.640 42.059 -0.041 0.000 0.896 160 L HN 0.194 nan 8.230 nan 0.000 0.433 161 Y N -1.532 118.850 120.300 0.137 0.000 2.206 161 Y HA -0.113 4.438 4.550 0.001 0.000 0.292 161 Y C 2.561 178.489 175.900 0.046 0.000 1.123 161 Y CA 0.517 58.661 58.100 0.074 0.000 1.142 161 Y CB -0.663 37.830 38.460 0.056 0.000 1.006 161 Y HN 0.064 nan 8.280 nan 0.000 0.518 162 M N -1.111 118.674 119.600 0.308 0.000 2.086 162 M HA -0.259 4.221 4.480 0.001 0.000 0.261 162 M C 2.203 178.558 176.300 0.091 0.000 1.067 162 M CA 1.493 56.896 55.300 0.172 0.000 1.116 162 M CB -1.737 31.142 32.600 0.465 0.000 1.348 162 M HN 0.354 nan 8.290 nan 0.000 0.407 163 Y N 1.541 121.790 120.300 -0.085 0.000 2.081 163 Y HA -0.318 4.232 4.550 0.001 0.000 0.280 163 Y C 2.519 178.324 175.900 -0.158 0.000 1.163 163 Y CA 2.215 60.048 58.100 -0.444 0.000 1.135 163 Y CB -0.404 37.660 38.460 -0.659 0.000 0.970 163 Y HN 0.332 nan 8.280 nan 0.000 0.498 164 Q N -0.457 119.415 119.800 0.120 0.000 2.096 164 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 164 Q C 2.223 178.177 176.000 -0.078 0.000 0.982 164 Q CA 1.810 57.633 55.803 0.034 0.000 0.850 164 Q CB -0.418 28.366 28.738 0.077 0.000 0.901 164 Q HN 0.558 nan 8.270 nan 0.000 0.422 165 L N -0.258 120.889 121.223 -0.127 0.000 2.017 165 L HA -0.163 4.177 4.340 0.001 0.000 0.208 165 L C 1.858 178.585 176.870 -0.238 0.000 1.073 165 L CA 1.741 56.440 54.840 -0.234 0.000 0.745 165 L CB -0.464 41.388 42.059 -0.344 0.000 0.894 165 L HN 0.065 nan 8.230 nan 0.000 0.432 166 F N 0.103 119.954 119.950 -0.166 0.000 2.216 166 F HA -0.099 4.429 4.527 0.001 0.000 0.300 166 F C 2.613 178.286 175.800 -0.212 0.000 1.085 166 F CA 1.192 59.082 58.000 -0.183 0.000 1.326 166 F CB -0.587 38.304 39.000 -0.181 0.000 1.027 166 F HN 0.066 nan 8.300 nan 0.000 0.497 167 R N -0.020 120.423 120.500 -0.095 0.000 2.073 167 R HA -0.146 4.194 4.340 0.001 0.000 0.234 167 R C 2.529 178.761 176.300 -0.114 0.000 1.134 167 R CA 1.731 57.796 56.100 -0.058 0.000 0.952 167 R CB -0.764 29.501 30.300 -0.059 0.000 0.850 167 R HN 0.362 nan 8.270 nan 0.000 0.433 168 S N 1.008 116.602 115.700 -0.176 0.000 2.400 168 S HA -0.142 4.329 4.470 0.001 0.000 0.232 168 S C 2.044 176.558 174.600 -0.144 0.000 1.025 168 S CA 1.067 59.106 58.200 -0.268 0.000 0.993 168 S CB -0.476 62.631 63.200 -0.155 0.000 0.808 168 S HN 0.219 nan 8.310 nan 0.000 0.478 169 L N 1.403 122.525 121.223 -0.169 0.000 2.044 169 L HA 0.034 4.374 4.340 0.001 0.000 0.205 169 L C 3.253 179.919 176.870 -0.340 0.000 1.075 169 L CA 1.004 55.623 54.840 -0.368 0.000 0.747 169 L CB -1.030 40.786 42.059 -0.404 0.000 0.903 169 L HN 0.439 nan 8.230 nan 0.000 0.435 170 A N -0.282 122.472 122.820 -0.109 0.000 1.903 170 A HA -0.339 3.982 4.320 0.001 0.000 0.219 170 A C 2.213 179.850 177.584 0.088 0.000 1.191 170 A CA 2.281 54.332 52.037 0.024 0.000 0.638 170 A CB -1.082 17.970 19.000 0.086 0.000 0.823 170 A HN 0.503 nan 8.150 nan 0.000 0.451 171 Y N 1.097 121.367 120.300 -0.049 0.000 2.109 171 Y HA -0.175 4.375 4.550 0.001 0.000 0.285 171 Y C 2.206 178.209 175.900 0.172 0.000 1.131 171 Y CA 2.103 60.214 58.100 0.018 0.000 1.121 171 Y CB -0.359 38.004 38.460 -0.161 0.000 0.987 171 Y HN 0.420 nan 8.280 nan 0.000 0.495 172 I N -2.527 118.197 120.570 0.258 0.000 2.394 172 I HA -0.228 3.942 4.170 0.001 0.000 0.251 172 I C 2.005 178.331 176.117 0.349 0.000 1.136 172 I CA 1.783 63.274 61.300 0.317 0.000 1.425 172 I CB -0.975 37.252 38.000 0.377 0.000 1.079 172 I HN 0.247 nan 8.210 nan 0.000 0.425 173 H N 1.536 120.685 119.070 0.131 0.000 2.421 173 H HA -0.111 4.445 4.556 0.001 0.000 0.298 173 H C 2.615 177.961 175.328 0.030 0.000 1.087 173 H CA 1.251 57.354 56.048 0.090 0.000 1.330 173 H CB 0.094 29.906 29.762 0.084 0.000 1.388 173 H HN 0.579 nan 8.280 nan 0.000 0.526 174 S N 0.550 116.298 115.700 0.080 0.000 2.447 174 S HA -0.127 4.344 4.470 0.001 0.000 0.233 174 S C 1.423 175.882 174.600 -0.236 0.000 1.006 174 S CA 0.749 58.876 58.200 -0.121 0.000 0.957 174 S CB -0.491 62.551 63.200 -0.264 0.000 0.773 174 S HN 0.246 nan 8.310 nan 0.000 0.507 175 F N 1.916 121.817 119.950 -0.082 0.000 2.797 175 F HA 0.400 4.928 4.527 0.001 0.000 0.302 175 F C 2.053 177.840 175.800 -0.022 0.000 1.130 175 F CA 0.106 58.063 58.000 -0.072 0.000 1.387 175 F CB -0.178 38.759 39.000 -0.105 0.000 1.107 175 F HN 0.397 nan 8.300 nan 0.000 0.577 176 G N 0.878 109.762 108.800 0.140 0.000 2.179 176 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 176 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 176 G C 0.422 175.379 174.900 0.095 0.000 0.977 176 G CA 0.000 45.150 45.100 0.083 0.000 0.641 176 G HN 0.298 nan 8.290 nan 0.000 0.533 177 I N 0.700 121.371 120.570 0.168 0.000 2.588 177 I HA 0.385 4.555 4.170 0.001 0.000 0.283 177 I C 0.987 177.228 176.117 0.206 0.000 1.119 177 I CA -0.383 61.017 61.300 0.167 0.000 1.419 177 I CB 1.070 39.181 38.000 0.186 0.000 1.394 177 I HN 0.237 nan 8.210 nan 0.000 0.562 178 C N 6.216 125.611 119.300 0.159 0.000 2.493 178 C HA 0.332 4.793 4.460 0.001 0.000 0.326 178 C C 1.500 176.606 174.990 0.193 0.000 1.200 178 C CA -0.407 58.724 59.018 0.188 0.000 1.739 178 C CB 1.045 28.855 27.740 0.116 0.000 2.300 178 C HN 0.892 nan 8.230 nan 0.000 0.500 179 H N 2.715 121.849 119.070 0.106 0.000 2.399 179 H HA 0.160 4.717 4.556 0.001 0.000 0.300 179 H C 1.195 176.484 175.328 -0.064 0.000 1.048 179 H CA 1.611 57.632 56.048 -0.045 0.000 1.370 179 H CB 0.147 29.816 29.762 -0.154 0.000 1.428 179 H HN 0.857 nan 8.280 nan 0.000 0.534 180 R N -0.136 120.489 120.500 0.209 0.000 3.892 180 R HA -0.159 4.181 4.340 0.001 0.000 0.441 180 R C -0.714 175.647 176.300 0.101 0.000 1.052 180 R CA 1.086 57.241 56.100 0.090 0.000 1.190 180 R CB -1.793 28.522 30.300 0.025 0.000 1.808 180 R HN 0.372 nan 8.270 nan 0.000 0.538 181 D N 0.215 120.787 120.400 0.287 0.000 3.404 181 D HA 0.150 4.791 4.640 0.001 0.000 0.329 181 D C -0.533 175.797 176.300 0.050 0.000 1.421 181 D CA -0.314 53.786 54.000 0.166 0.000 0.742 181 D CB 0.245 41.102 40.800 0.095 0.000 1.290 181 D HN 0.004 nan 8.370 nan 0.000 0.600 182 I N 2.556 123.057 120.570 -0.115 0.000 2.517 182 I HA 0.184 4.355 4.170 0.001 0.000 0.285 182 I C 0.662 176.572 176.117 -0.345 0.000 1.106 182 I CA 0.500 61.602 61.300 -0.330 0.000 1.402 182 I CB -0.174 37.672 38.000 -0.258 0.000 1.399 182 I HN 0.265 nan 8.210 nan 0.000 0.535 183 K N 6.225 126.368 120.400 -0.429 0.000 2.610 183 K HA 0.439 4.760 4.320 0.001 0.000 0.278 183 K C -2.942 173.413 176.600 -0.409 0.000 0.964 183 K CA -1.250 54.655 56.287 -0.637 0.000 0.859 183 K CB 1.318 33.472 32.500 -0.577 0.000 1.434 183 K HN -0.095 nan 8.250 nan 0.000 0.410 184 P HA -0.214 nan 4.420 nan 0.000 0.218 184 P C 0.773 178.030 177.300 -0.073 0.000 1.146 184 P CA 1.386 64.417 63.100 -0.115 0.000 0.813 184 P CB 0.170 31.924 31.700 0.090 0.000 0.778 185 Q N -1.156 118.569 119.800 -0.125 0.000 2.119 185 Q HA -0.093 4.247 4.340 0.001 0.000 0.201 185 Q C 1.202 177.102 176.000 -0.167 0.000 0.972 185 Q CA 0.931 56.641 55.803 -0.154 0.000 0.847 185 Q CB -0.494 28.087 28.738 -0.262 0.000 0.903 185 Q HN 0.334 nan 8.270 nan 0.000 0.433 186 N N 0.269 118.851 118.700 -0.196 0.000 2.383 186 N HA 0.084 4.825 4.740 0.001 0.000 0.192 186 N C -0.476 174.915 175.510 -0.199 0.000 1.141 186 N CA 0.419 53.354 53.050 -0.192 0.000 0.851 186 N CB 0.400 38.772 38.487 -0.191 0.000 0.976 186 N HN 0.183 nan 8.380 nan 0.000 0.465 187 L N 1.579 122.685 121.223 -0.195 0.000 2.313 187 L HA 0.399 4.740 4.340 0.001 0.000 0.273 187 L C -0.064 176.686 176.870 -0.200 0.000 1.028 187 L CA -0.362 54.355 54.840 -0.204 0.000 0.871 187 L CB 0.997 42.924 42.059 -0.220 0.000 1.242 187 L HN -0.192 nan 8.230 nan 0.000 0.434 188 L N 3.973 125.083 121.223 -0.188 0.000 2.418 188 L HA 0.514 4.854 4.340 0.001 0.000 0.265 188 L C -0.238 176.495 176.870 -0.229 0.000 1.143 188 L CA -0.333 54.390 54.840 -0.195 0.000 0.809 188 L CB 1.390 43.341 42.059 -0.181 0.000 1.124 188 L HN 0.467 nan 8.230 nan 0.000 0.456 189 L N 1.756 122.841 121.223 -0.230 0.000 2.422 189 L HA 0.383 4.723 4.340 0.001 0.000 0.264 189 L C -1.100 175.672 176.870 -0.163 0.000 0.984 189 L CA -0.642 54.054 54.840 -0.241 0.000 0.819 189 L CB 2.546 44.424 42.059 -0.301 0.000 1.330 189 L HN 0.506 nan 8.230 nan 0.000 0.410 190 D N 4.326 124.661 120.400 -0.108 0.000 2.373 190 D HA 0.245 4.886 4.640 0.001 0.000 0.227 190 D C -1.733 174.557 176.300 -0.018 0.000 1.091 190 D CA -1.881 52.084 54.000 -0.059 0.000 0.840 190 D CB 2.170 42.948 40.800 -0.036 0.000 1.060 190 D HN 0.200 nan 8.370 nan 0.000 0.502 191 P HA -0.102 nan 4.420 nan 0.000 0.217 191 P C 0.592 177.913 177.300 0.034 0.000 1.150 191 P CA 0.771 63.868 63.100 -0.006 0.000 0.832 191 P CB 0.728 32.407 31.700 -0.034 0.000 0.787 192 D N -0.200 120.219 120.400 0.031 0.000 2.117 192 D HA -0.099 4.542 4.640 0.001 0.000 0.198 192 D C 2.062 178.400 176.300 0.062 0.000 0.982 192 D CA 2.196 56.223 54.000 0.045 0.000 0.828 192 D CB -0.885 39.933 40.800 0.030 0.000 0.967 192 D HN 0.313 nan 8.370 nan 0.000 0.464 193 T N -2.716 111.870 114.554 0.052 0.000 3.065 193 T HA 0.417 4.768 4.350 0.001 0.000 0.252 193 T C 1.302 176.050 174.700 0.080 0.000 1.099 193 T CA 0.823 62.952 62.100 0.049 0.000 1.063 193 T CB 0.258 69.139 68.868 0.021 0.000 0.948 193 T HN 0.167 nan 8.240 nan 0.000 0.506 194 A N 0.062 122.961 122.820 0.131 0.000 2.847 194 A HA -0.091 4.229 4.320 0.001 0.000 0.263 194 A C 0.400 178.102 177.584 0.198 0.000 1.391 194 A CA 0.733 52.918 52.037 0.247 0.000 0.866 194 A CB -2.671 16.502 19.000 0.287 0.000 1.057 194 A HN 0.639 nan 8.150 nan 0.000 0.673 195 V N 0.016 119.974 119.914 0.074 0.000 2.546 195 V HA 0.582 4.703 4.120 0.001 0.000 0.284 195 V C 0.508 176.576 176.094 -0.043 0.000 1.050 195 V CA 0.425 62.735 62.300 0.016 0.000 0.981 195 V CB 1.607 33.419 31.823 -0.019 0.000 0.990 195 V HN 0.681 nan 8.190 nan 0.000 0.474 196 L N 5.392 126.582 121.223 -0.056 0.000 2.362 196 L HA 0.669 5.009 4.340 0.001 0.000 0.271 196 L C -0.586 176.228 176.870 -0.094 0.000 1.002 196 L CA -0.426 54.331 54.840 -0.137 0.000 0.818 196 L CB 1.587 43.552 42.059 -0.156 0.000 1.298 196 L HN 0.565 nan 8.230 nan 0.000 0.420 197 K N 4.982 125.316 120.400 -0.111 0.000 2.507 197 K HA 0.369 4.689 4.320 0.001 0.000 0.251 197 K C -1.386 175.171 176.600 -0.073 0.000 0.943 197 K CA -0.865 55.382 56.287 -0.066 0.000 0.794 197 K CB 2.527 34.992 32.500 -0.059 0.000 1.188 197 K HN 0.430 nan 8.250 nan 0.000 0.428 198 L N 3.456 124.658 121.223 -0.035 0.000 2.439 198 L HA 0.327 4.667 4.340 0.001 0.000 0.269 198 L C -0.314 176.603 176.870 0.078 0.000 1.179 198 L CA 0.293 55.105 54.840 -0.046 0.000 0.828 198 L CB 0.545 42.576 42.059 -0.047 0.000 1.106 198 L HN 0.921 nan 8.230 nan 0.000 0.467 199 C N 1.736 121.050 119.300 0.023 0.000 3.323 199 C HA 0.746 5.207 4.460 0.001 0.000 0.324 199 C C -0.630 174.381 174.990 0.035 0.000 1.428 199 C CA -0.709 58.376 59.018 0.112 0.000 1.368 199 C CB 1.102 28.846 27.740 0.007 0.000 1.731 199 C HN 1.035 nan 8.230 nan 0.000 0.455 200 D N -0.287 120.158 120.400 0.076 0.000 4.847 200 D HA -0.143 4.497 4.640 0.001 0.000 0.237 200 D C -0.788 175.366 176.300 -0.243 0.000 1.164 200 D CA 0.519 54.499 54.000 -0.033 0.000 1.196 200 D CB -0.941 39.782 40.800 -0.129 0.000 0.717 200 D HN 0.618 nan 8.370 nan 0.000 0.348 201 F N 1.460 121.317 119.950 -0.155 0.000 2.708 201 F HA 0.401 4.928 4.527 0.001 0.000 0.300 201 F C 2.149 177.844 175.800 -0.174 0.000 1.118 201 F CA 0.096 57.956 58.000 -0.233 0.000 1.307 201 F CB 0.687 39.604 39.000 -0.139 0.000 0.986 201 F HN 0.410 nan 8.300 nan 0.000 0.522 202 G N -0.394 108.387 108.800 -0.033 0.000 2.432 202 G HA2 -0.203 3.757 3.960 0.001 0.000 0.219 202 G HA3 -0.203 3.757 3.960 0.001 0.000 0.219 202 G C 1.666 176.544 174.900 -0.036 0.000 1.135 202 G CA 1.209 46.305 45.100 -0.006 0.000 0.767 202 G HN 0.340 nan 8.290 nan 0.000 0.550 203 S N 0.159 115.787 115.700 -0.121 0.000 2.517 203 S HA 0.495 4.966 4.470 0.001 0.000 0.214 203 S C 1.348 175.886 174.600 -0.104 0.000 0.991 203 S CA 0.082 58.224 58.200 -0.097 0.000 0.906 203 S CB 0.291 63.433 63.200 -0.098 0.000 0.789 203 S HN 0.626 nan 8.310 nan 0.000 0.513 204 A N 2.208 124.932 122.820 -0.161 0.000 2.531 204 A HA 0.463 4.784 4.320 0.001 0.000 0.236 204 A C 0.237 177.831 177.584 0.017 0.000 1.062 204 A CA 0.331 52.327 52.037 -0.068 0.000 0.760 204 A CB 0.117 19.134 19.000 0.029 0.000 0.995 204 A HN 0.363 nan 8.150 nan 0.000 0.501 205 K N 1.084 121.509 120.400 0.043 0.000 2.568 205 K HA 0.314 4.635 4.320 0.001 0.000 0.273 205 K C -0.927 175.702 176.600 0.049 0.000 0.951 205 K CA -0.539 55.770 56.287 0.038 0.000 0.854 205 K CB 1.344 33.858 32.500 0.024 0.000 1.424 205 K HN 0.799 nan 8.250 nan 0.000 0.427 206 Q N 4.441 124.260 119.800 0.033 0.000 2.307 206 Q HA 0.235 4.576 4.340 0.001 0.000 0.259 206 Q C -0.974 175.030 176.000 0.008 0.000 0.998 206 Q CA -0.436 55.386 55.803 0.032 0.000 0.923 206 Q CB 0.565 29.320 28.738 0.027 0.000 1.196 206 Q HN 0.500 nan 8.270 nan 0.000 0.416 207 L N 4.650 125.874 121.223 0.002 0.000 2.319 207 L HA 0.362 4.702 4.340 0.001 0.000 0.280 207 L C -0.569 176.278 176.870 -0.038 0.000 1.099 207 L CA -0.689 54.129 54.840 -0.037 0.000 0.828 207 L CB 1.094 43.127 42.059 -0.043 0.000 1.150 207 L HN 0.418 nan 8.230 nan 0.000 0.442 208 V N 4.174 124.056 119.914 -0.052 0.000 2.448 208 V HA 0.325 4.446 4.120 0.001 0.000 0.295 208 V C 0.391 176.452 176.094 -0.054 0.000 1.025 208 V CA -0.806 61.469 62.300 -0.041 0.000 0.859 208 V CB 1.837 33.641 31.823 -0.031 0.000 0.988 208 V HN 0.718 nan 8.190 nan 0.000 0.431 209 R N 2.927 123.401 120.500 -0.043 0.000 2.502 209 R HA 0.306 4.646 4.340 0.001 0.000 0.292 209 R C 1.220 177.495 176.300 -0.042 0.000 0.998 209 R CA 1.408 57.481 56.100 -0.044 0.000 1.056 209 R CB -0.058 30.224 30.300 -0.030 0.000 0.939 209 R HN 1.194 nan 8.270 nan 0.000 0.411 210 G N 3.022 111.792 108.800 -0.050 0.000 2.194 210 G HA2 -0.258 3.703 3.960 0.001 0.000 0.236 210 G HA3 -0.258 3.703 3.960 0.001 0.000 0.236 210 G C -0.149 174.722 174.900 -0.049 0.000 0.987 210 G CA 0.127 45.202 45.100 -0.043 0.000 0.635 210 G HN 0.626 nan 8.290 nan 0.000 0.520 211 E N 1.702 121.864 120.200 -0.064 0.000 2.231 211 E HA 0.512 4.863 4.350 0.001 0.000 0.277 211 E C -2.121 174.416 176.600 -0.105 0.000 0.999 211 E CA -1.713 54.645 56.400 -0.070 0.000 0.827 211 E CB 1.793 31.454 29.700 -0.065 0.000 1.101 211 E HN 0.236 nan 8.360 nan 0.000 0.393 212 P HA 0.260 nan 4.420 nan 0.000 0.282 212 P C -1.069 176.134 177.300 -0.162 0.000 1.259 212 P CA -0.630 62.394 63.100 -0.126 0.000 0.826 212 P CB 1.022 32.680 31.700 -0.069 0.000 1.064 213 N N -0.240 118.316 118.700 -0.240 0.000 2.235 213 N HA 0.251 4.991 4.740 0.001 0.000 0.293 213 N C -0.702 174.754 175.510 -0.089 0.000 1.083 213 N CA -0.544 52.371 53.050 -0.225 0.000 0.801 213 N CB 2.696 40.911 38.487 -0.454 0.000 1.559 213 N HN 0.241 nan 8.380 nan 0.000 0.472 214 V N 0.179 120.039 119.914 -0.091 0.000 2.763 214 V HA 0.162 4.282 4.120 0.001 0.000 0.306 214 V C 1.213 177.231 176.094 -0.126 0.000 1.059 214 V CA 0.014 62.178 62.300 -0.226 0.000 1.138 214 V CB 0.834 32.237 31.823 -0.699 0.000 0.940 214 V HN 0.807 nan 8.190 nan 0.000 0.489 215 S N 2.677 118.341 115.700 -0.060 0.000 2.622 215 S HA 0.189 4.660 4.470 0.001 0.000 0.236 215 S C 0.451 175.049 174.600 -0.004 0.000 0.956 215 S CA 0.090 58.311 58.200 0.035 0.000 0.971 215 S CB -0.763 62.508 63.200 0.120 0.000 0.782 215 S HN 1.195 nan 8.310 nan 0.000 0.468 216 Y N -0.237 120.086 120.300 0.038 0.000 2.756 216 Y HA 0.608 5.160 4.550 0.003 0.000 0.300 216 Y C 0.571 176.470 175.900 -0.001 0.000 1.113 216 Y CA -1.560 56.547 58.100 0.011 0.000 1.291 216 Y CB -1.021 37.453 38.460 0.023 0.000 1.175 216 Y HN 0.273 nan 8.280 nan 0.000 0.534 217 I N -3.088 117.468 120.570 -0.022 0.000 3.854 217 I HA 0.262 4.433 4.170 0.001 0.000 0.312 217 I C 0.775 176.888 176.117 -0.007 0.000 1.273 217 I CA -0.630 60.649 61.300 -0.035 0.000 1.298 217 I CB -0.551 37.384 38.000 -0.108 0.000 1.071 217 I HN 0.240 nan 8.210 nan 0.000 0.428 218 C N 0.522 119.812 119.300 -0.017 0.000 2.335 218 C HA 0.692 5.153 4.460 0.001 0.000 0.363 218 C C 0.868 175.891 174.990 0.055 0.000 1.198 218 C CA -0.075 58.953 59.018 0.015 0.000 2.279 218 C CB 1.150 28.887 27.740 -0.006 0.000 2.334 218 C HN 0.445 nan 8.230 nan 0.000 0.559 219 S N 0.569 116.329 115.700 0.099 0.000 2.690 219 S HA 0.537 5.008 4.470 0.001 0.000 0.291 219 S C 1.202 175.882 174.600 0.133 0.000 1.138 219 S CA -0.096 58.165 58.200 0.103 0.000 1.013 219 S CB 1.496 64.761 63.200 0.108 0.000 1.053 219 S HN 0.887 nan 8.310 nan 0.000 0.539 220 R N 0.948 121.447 120.500 -0.002 0.000 2.122 220 R HA -0.134 4.206 4.340 0.001 0.000 0.236 220 R C 1.647 177.945 176.300 -0.002 0.000 1.129 220 R CA 2.497 58.544 56.100 -0.089 0.000 0.925 220 R CB -2.077 28.022 30.300 -0.334 0.000 0.850 220 R HN 0.881 nan 8.270 nan 0.000 0.431 221 Y N -1.544 118.641 120.300 -0.191 0.000 2.578 221 Y HA 0.013 4.564 4.550 0.001 0.000 0.297 221 Y C 0.735 176.366 175.900 -0.450 0.000 1.176 221 Y CA 0.097 57.909 58.100 -0.480 0.000 1.315 221 Y CB 0.302 38.227 38.460 -0.891 0.000 1.031 221 Y HN 0.446 nan 8.280 nan 0.000 0.524 222 Y N -1.020 119.457 120.300 0.295 0.000 2.738 222 Y HA 0.261 4.811 4.550 0.000 0.000 0.249 222 Y C 0.118 176.189 175.900 0.286 0.000 1.157 222 Y CA -1.063 57.210 58.100 0.289 0.000 1.189 222 Y CB 0.165 38.731 38.460 0.177 0.000 1.262 222 Y HN -0.201 nan 8.280 nan 0.000 0.554 223 R N 1.170 121.842 120.500 0.286 0.000 2.357 223 R HA 0.675 5.015 4.340 0.001 0.000 0.296 223 R C 0.116 176.351 176.300 -0.109 0.000 1.052 223 R CA -0.429 55.724 56.100 0.089 0.000 0.988 223 R CB 0.987 31.282 30.300 -0.008 0.000 1.025 223 R HN 0.162 nan 8.270 nan 0.000 0.469 224 A N 4.418 127.028 122.820 -0.350 0.000 2.340 224 A HA 0.293 4.613 4.320 0.001 0.000 0.268 224 A C -1.691 175.449 177.584 -0.740 0.000 1.100 224 A CA -1.567 49.886 52.037 -0.972 0.000 0.803 224 A CB 0.366 19.023 19.000 -0.572 0.000 1.043 224 A HN 0.496 nan 8.150 nan 0.000 0.488 225 P HA -0.228 nan 4.420 nan 0.000 0.215 225 P C 1.418 178.556 177.300 -0.271 0.000 1.157 225 P CA 1.691 64.458 63.100 -0.555 0.000 0.868 225 P CB 0.048 31.512 31.700 -0.392 0.000 0.788 226 E N 0.361 120.478 120.200 -0.138 0.000 2.169 226 E HA -0.221 4.130 4.350 0.001 0.000 0.202 226 E C 1.910 178.485 176.600 -0.041 0.000 1.016 226 E CA 1.467 57.870 56.400 0.006 0.000 0.817 226 E CB -1.498 28.205 29.700 0.004 0.000 0.736 226 E HN 0.293 nan 8.360 nan 0.000 0.462 227 L N 0.344 121.462 121.223 -0.174 0.000 2.109 227 L HA -0.053 4.288 4.340 0.001 0.000 0.207 227 L C 2.875 179.656 176.870 -0.148 0.000 1.086 227 L CA 0.736 55.471 54.840 -0.176 0.000 0.760 227 L CB -0.328 41.576 42.059 -0.258 0.000 0.910 227 L HN 0.073 nan 8.230 nan 0.000 0.437 228 I N -0.565 119.854 120.570 -0.252 0.000 2.179 228 I HA -0.305 3.866 4.170 0.001 0.000 0.242 228 I C 1.958 177.912 176.117 -0.271 0.000 1.088 228 I CA 1.557 62.679 61.300 -0.297 0.000 1.357 228 I CB -0.240 37.471 38.000 -0.480 0.000 1.051 228 I HN 0.144 nan 8.210 nan 0.000 0.409 229 F N 1.215 121.034 119.950 -0.218 0.000 2.805 229 F HA 0.109 4.637 4.527 0.001 0.000 0.301 229 F C 1.793 177.414 175.800 -0.299 0.000 1.196 229 F CA 0.702 58.448 58.000 -0.424 0.000 1.439 229 F CB -1.037 37.609 39.000 -0.590 0.000 1.117 229 F HN 0.232 nan 8.300 nan 0.000 0.581 230 G N 0.282 109.101 108.800 0.031 0.000 2.176 230 G HA2 -0.142 3.819 3.960 0.001 0.000 0.252 230 G HA3 -0.142 3.819 3.960 0.001 0.000 0.252 230 G C 0.460 175.430 174.900 0.117 0.000 1.024 230 G CA -0.061 45.096 45.100 0.095 0.000 0.755 230 G HN 0.694 nan 8.290 nan 0.000 0.507 231 A N -0.409 122.475 122.820 0.107 0.000 2.425 231 A HA 0.739 5.059 4.320 0.001 0.000 0.242 231 A C 1.399 179.105 177.584 0.204 0.000 1.077 231 A CA 1.287 53.402 52.037 0.130 0.000 0.781 231 A CB 0.428 19.498 19.000 0.118 0.000 1.020 231 A HN 1.659 nan 8.150 nan 0.000 0.494 232 T N -2.251 112.368 114.554 0.109 0.000 3.170 232 T HA 0.227 4.577 4.350 0.001 0.000 0.288 232 T C -0.212 174.374 174.700 -0.191 0.000 0.992 232 T CA 0.409 62.510 62.100 0.001 0.000 0.909 232 T CB -0.093 68.773 68.868 -0.003 0.000 1.133 232 T HN 0.660 nan 8.240 nan 0.000 0.530 233 D N 0.681 121.009 120.400 -0.120 0.000 2.623 233 D HA 0.127 4.768 4.640 0.001 0.000 0.252 233 D C 0.286 176.516 176.300 -0.117 0.000 1.294 233 D CA -0.820 53.093 54.000 -0.145 0.000 0.824 233 D CB -0.934 39.834 40.800 -0.053 0.000 1.070 233 D HN 0.607 nan 8.370 nan 0.000 0.487 234 Y N 0.501 120.790 120.300 -0.019 0.000 2.296 234 Y HA 0.513 5.064 4.550 0.001 0.000 0.343 234 Y C 0.852 176.739 175.900 -0.021 0.000 1.292 234 Y CA -0.741 57.348 58.100 -0.019 0.000 1.490 234 Y CB 0.047 38.492 38.460 -0.024 0.000 1.359 234 Y HN -0.016 nan 8.280 nan 0.000 0.599 235 T N -3.469 111.218 114.554 0.221 0.000 2.773 235 T HA 0.312 4.663 4.350 0.001 0.000 0.278 235 T C 0.649 175.422 174.700 0.121 0.000 1.011 235 T CA -0.481 61.682 62.100 0.105 0.000 1.014 235 T CB 1.044 69.938 68.868 0.043 0.000 1.293 235 T HN 0.588 nan 8.240 nan 0.000 0.554 236 S N 0.602 116.289 115.700 -0.020 0.000 2.493 236 S HA -0.082 4.389 4.470 0.001 0.000 0.243 236 S C 2.074 176.665 174.600 -0.014 0.000 0.991 236 S CA 1.246 59.346 58.200 -0.168 0.000 0.957 236 S CB -0.897 61.896 63.200 -0.679 0.000 0.756 236 S HN 0.816 nan 8.310 nan 0.000 0.521 237 S N 2.083 117.825 115.700 0.070 0.000 2.469 237 S HA -0.108 4.362 4.470 0.001 0.000 0.238 237 S C 1.772 176.490 174.600 0.198 0.000 0.998 237 S CA 1.007 59.297 58.200 0.151 0.000 0.957 237 S CB -0.968 62.316 63.200 0.140 0.000 0.764 237 S HN 0.820 nan 8.310 nan 0.000 0.514 238 I N 0.494 121.152 120.570 0.147 0.000 2.226 238 I HA -0.164 4.006 4.170 0.001 0.000 0.245 238 I C 1.719 177.961 176.117 0.208 0.000 1.100 238 I CA 1.823 63.200 61.300 0.128 0.000 1.374 238 I CB -0.686 37.291 38.000 -0.037 0.000 1.057 238 I HN -0.033 nan 8.210 nan 0.000 0.413 239 D N 1.562 122.088 120.400 0.210 0.000 2.158 239 D HA -0.138 4.502 4.640 0.001 0.000 0.197 239 D C 2.470 178.912 176.300 0.237 0.000 0.995 239 D CA 1.543 55.680 54.000 0.229 0.000 0.846 239 D CB -0.281 40.730 40.800 0.353 0.000 0.941 239 D HN 0.362 nan 8.370 nan 0.000 0.456 240 V N 0.620 120.715 119.914 0.302 0.000 2.379 240 V HA -0.169 3.951 4.120 0.001 0.000 0.245 240 V C 2.202 178.467 176.094 0.285 0.000 1.044 240 V CA 1.136 63.620 62.300 0.307 0.000 1.036 240 V CB -0.539 31.461 31.823 0.295 0.000 0.664 240 V HN 0.385 nan 8.190 nan 0.000 0.453 241 W N 1.386 122.768 121.300 0.138 0.000 2.321 241 W HA -0.245 4.415 4.660 0.000 0.000 0.306 241 W C 2.399 179.011 176.519 0.156 0.000 1.217 241 W CA 2.277 59.704 57.345 0.135 0.000 1.257 241 W CB -0.455 29.069 29.460 0.106 0.000 1.145 241 W HN 0.352 nan 8.180 nan 0.000 0.509 242 S N 0.976 116.891 115.700 0.357 0.000 2.348 242 S HA -0.139 4.331 4.470 0.001 0.000 0.221 242 S C 2.219 176.870 174.600 0.085 0.000 1.033 242 S CA 1.786 60.142 58.200 0.259 0.000 1.010 242 S CB -1.059 62.249 63.200 0.181 0.000 0.891 242 S HN 0.348 nan 8.310 nan 0.000 0.442 243 A N 1.840 124.669 122.820 0.015 0.000 1.884 243 A HA -0.084 4.236 4.320 0.001 0.000 0.219 243 A C 2.390 179.944 177.584 -0.050 0.000 1.197 243 A CA 2.059 54.034 52.037 -0.104 0.000 0.637 243 A CB -1.704 17.168 19.000 -0.214 0.000 0.827 243 A HN 0.537 nan 8.150 nan 0.000 0.450 244 G N -1.005 107.791 108.800 -0.008 0.000 2.469 244 G HA2 -0.334 3.627 3.960 0.001 0.000 0.219 244 G HA3 -0.334 3.627 3.960 0.001 0.000 0.219 244 G C 1.591 176.414 174.900 -0.128 0.000 1.150 244 G CA 1.409 46.452 45.100 -0.094 0.000 0.763 244 G HN 0.571 nan 8.290 nan 0.000 0.561 245 C N -0.135 119.102 119.300 -0.104 0.000 2.429 245 C HA -0.001 4.459 4.460 0.001 0.000 0.277 245 C C 3.059 178.105 174.990 0.093 0.000 1.262 245 C CA 0.674 59.693 59.018 0.001 0.000 1.733 245 C CB -0.997 26.877 27.740 0.224 0.000 2.010 245 C HN 0.303 nan 8.230 nan 0.000 0.483 246 V N 0.932 120.901 119.914 0.092 0.000 2.407 246 V HA -0.201 3.920 4.120 0.001 0.000 0.248 246 V C 2.366 178.474 176.094 0.023 0.000 1.055 246 V CA 1.907 64.237 62.300 0.051 0.000 1.049 246 V CB -0.785 30.997 31.823 -0.068 0.000 0.662 246 V HN 0.499 nan 8.190 nan 0.000 0.455 247 L N 1.133 122.347 121.223 -0.014 0.000 1.976 247 L HA -0.072 4.268 4.340 0.001 0.000 0.209 247 L C 2.519 179.386 176.870 -0.004 0.000 1.071 247 L CA 2.491 57.315 54.840 -0.027 0.000 0.746 247 L CB -1.194 40.817 42.059 -0.079 0.000 0.890 247 L HN 0.210 nan 8.230 nan 0.000 0.432 248 A N -0.920 121.907 122.820 0.011 0.000 1.948 248 A HA -0.311 4.010 4.320 0.001 0.000 0.220 248 A C 2.319 179.944 177.584 0.069 0.000 1.177 248 A CA 2.016 54.130 52.037 0.128 0.000 0.636 248 A CB -0.836 18.193 19.000 0.048 0.000 0.815 248 A HN 0.659 nan 8.150 nan 0.000 0.449 249 E N -0.373 119.839 120.200 0.020 0.000 2.110 249 E HA -0.141 4.209 4.350 0.001 0.000 0.193 249 E C 1.883 178.509 176.600 0.042 0.000 0.988 249 E CA 1.044 57.459 56.400 0.024 0.000 0.804 249 E CB -0.179 29.579 29.700 0.096 0.000 0.745 249 E HN 0.660 nan 8.360 nan 0.000 0.458 250 L N 0.238 121.493 121.223 0.052 0.000 2.109 250 L HA -0.129 4.211 4.340 0.001 0.000 0.207 250 L C 2.338 179.234 176.870 0.044 0.000 1.086 250 L CA 0.585 55.452 54.840 0.045 0.000 0.760 250 L CB -0.180 41.911 42.059 0.055 0.000 0.910 250 L HN 0.238 nan 8.230 nan 0.000 0.437 251 L N -0.903 120.363 121.223 0.072 0.000 2.109 251 L HA -0.163 4.177 4.340 0.001 0.000 0.207 251 L C 2.310 179.269 176.870 0.149 0.000 1.086 251 L CA 0.941 55.846 54.840 0.108 0.000 0.760 251 L CB -0.224 41.914 42.059 0.132 0.000 0.910 251 L HN 0.241 nan 8.230 nan 0.000 0.437 252 L N -0.873 120.422 121.223 0.120 0.000 2.307 252 L HA 0.096 4.436 4.340 0.001 0.000 0.211 252 L C 1.695 178.565 176.870 -0.001 0.000 1.099 252 L CA 0.833 55.689 54.840 0.027 0.000 0.816 252 L CB -0.133 41.868 42.059 -0.098 0.000 0.952 252 L HN 0.485 nan 8.230 nan 0.000 0.455 253 G N -0.141 108.666 108.800 0.011 0.000 2.234 253 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 253 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 253 G C 0.189 175.080 174.900 -0.014 0.000 0.987 253 G CA 0.529 45.634 45.100 0.008 0.000 0.625 253 G HN 0.487 nan 8.290 nan 0.000 0.532 254 Q N -0.871 118.901 119.800 -0.046 0.000 2.462 254 Q HA 0.670 5.011 4.340 0.001 0.000 0.285 254 Q C -3.316 172.609 176.000 -0.124 0.000 1.035 254 Q CA -2.446 53.314 55.803 -0.072 0.000 0.799 254 Q CB 1.945 30.629 28.738 -0.090 0.000 1.452 254 Q HN 0.087 nan 8.270 nan 0.000 0.404 255 P HA -0.027 nan 4.420 nan 0.000 0.264 255 P C -0.086 177.008 177.300 -0.343 0.000 1.179 255 P CA 0.328 63.265 63.100 -0.272 0.000 0.763 255 P CB 0.586 31.970 31.700 -0.528 0.000 0.806 256 I N 1.977 122.292 120.570 -0.425 0.000 2.400 256 I HA -0.037 4.134 4.170 0.001 0.000 0.248 256 I C 0.193 175.947 176.117 -0.604 0.000 1.109 256 I CA 0.985 61.912 61.300 -0.622 0.000 1.425 256 I CB 0.238 37.693 38.000 -0.908 0.000 1.094 256 I HN 0.127 nan 8.210 nan 0.000 0.425 257 F N 3.000 122.845 119.950 -0.175 0.000 2.532 257 F HA 0.442 4.970 4.527 0.000 0.000 0.313 257 F C -2.133 173.552 175.800 -0.191 0.000 1.301 257 F CA -3.382 54.544 58.000 -0.124 0.000 1.154 257 F CB -0.740 38.266 39.000 0.009 0.000 1.335 257 F HN -0.039 nan 8.300 nan 0.000 0.542 258 P HA 0.554 nan 4.420 nan 0.000 0.277 258 P C 0.107 177.400 177.300 -0.012 0.000 1.276 258 P CA -0.057 62.811 63.100 -0.387 0.000 0.788 258 P CB 1.693 33.114 31.700 -0.465 0.000 1.114 259 G N -0.399 108.479 108.800 0.129 0.000 2.326 259 G HA2 0.021 3.981 3.960 0.001 0.000 0.478 259 G HA3 0.021 3.981 3.960 0.001 0.000 0.478 259 G C -0.470 174.544 174.900 0.190 0.000 1.551 259 G CA -0.484 44.696 45.100 0.133 0.000 0.946 259 G HN 0.366 nan 8.290 nan 0.000 0.671 260 D N -0.393 120.077 120.400 0.116 0.000 2.367 260 D HA 0.167 4.808 4.640 0.001 0.000 0.207 260 D C 1.663 177.992 176.300 0.049 0.000 1.034 260 D CA 1.263 55.312 54.000 0.082 0.000 0.861 260 D CB 0.777 41.615 40.800 0.063 0.000 0.943 260 D HN 0.727 nan 8.370 nan 0.000 0.515 261 S N -1.292 114.436 115.700 0.046 0.000 2.607 261 S HA 0.563 5.034 4.470 0.001 0.000 0.303 261 S C 1.414 176.026 174.600 0.020 0.000 1.086 261 S CA -0.281 57.936 58.200 0.029 0.000 0.995 261 S CB 2.137 65.353 63.200 0.026 0.000 1.084 261 S HN -0.011 nan 8.310 nan 0.000 0.507 262 G N 1.137 109.940 108.800 0.004 0.000 2.491 262 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 262 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 262 G C 1.255 176.139 174.900 -0.027 0.000 1.180 262 G CA 1.250 46.332 45.100 -0.030 0.000 0.774 262 G HN 0.806 nan 8.290 nan 0.000 0.562 263 V N 1.623 121.539 119.914 0.003 0.000 2.278 263 V HA -0.254 3.866 4.120 0.001 0.000 0.251 263 V C 2.576 178.682 176.094 0.021 0.000 1.062 263 V CA 2.400 64.713 62.300 0.022 0.000 1.038 263 V CB -0.569 31.274 31.823 0.033 0.000 0.646 263 V HN 0.304 nan 8.190 nan 0.000 0.447 264 D N -0.517 119.897 120.400 0.024 0.000 2.117 264 D HA -0.158 4.482 4.640 0.001 0.000 0.198 264 D C 2.379 178.697 176.300 0.030 0.000 0.982 264 D CA 1.287 55.306 54.000 0.031 0.000 0.828 264 D CB -0.302 40.522 40.800 0.040 0.000 0.967 264 D HN 0.573 nan 8.370 nan 0.000 0.464 265 Q N 0.211 120.028 119.800 0.028 0.000 2.050 265 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 265 Q C 2.523 178.504 176.000 -0.033 0.000 0.980 265 Q CA 0.711 56.532 55.803 0.030 0.000 0.840 265 Q CB -0.163 28.595 28.738 0.032 0.000 0.898 265 Q HN 0.274 nan 8.270 nan 0.000 0.424 266 L N 0.066 121.252 121.223 -0.061 0.000 2.079 266 L HA -0.215 4.125 4.340 0.001 0.000 0.210 266 L C 2.265 179.124 176.870 -0.018 0.000 1.081 266 L CA 0.855 55.649 54.840 -0.077 0.000 0.752 266 L CB -0.273 41.751 42.059 -0.059 0.000 0.896 266 L HN 0.144 nan 8.230 nan 0.000 0.433 267 V N -0.816 119.108 119.914 0.016 0.000 2.427 267 V HA -0.207 3.914 4.120 0.001 0.000 0.248 267 V C 2.419 178.523 176.094 0.016 0.000 1.051 267 V CA 1.393 63.713 62.300 0.032 0.000 1.048 267 V CB -0.457 31.390 31.823 0.039 0.000 0.666 267 V HN 0.417 nan 8.190 nan 0.000 0.456 268 E N 0.026 120.238 120.200 0.020 0.000 2.106 268 E HA -0.117 4.234 4.350 0.001 0.000 0.192 268 E C 2.162 178.785 176.600 0.038 0.000 0.984 268 E CA 1.114 57.555 56.400 0.069 0.000 0.806 268 E CB -0.209 29.581 29.700 0.149 0.000 0.750 268 E HN 0.563 nan 8.360 nan 0.000 0.458 269 I N 0.695 121.150 120.570 -0.191 0.000 2.142 269 I HA -0.252 3.919 4.170 0.001 0.000 0.240 269 I C 2.346 178.361 176.117 -0.170 0.000 1.078 269 I CA 0.994 61.997 61.300 -0.494 0.000 1.343 269 I CB -0.208 37.499 38.000 -0.488 0.000 1.046 269 I HN 0.026 nan 8.210 nan 0.000 0.405 270 I N 0.445 120.995 120.570 -0.034 0.000 2.394 270 I HA -0.260 3.910 4.170 0.001 0.000 0.251 270 I C 2.392 178.515 176.117 0.010 0.000 1.136 270 I CA 1.181 62.512 61.300 0.052 0.000 1.425 270 I CB -0.336 37.702 38.000 0.063 0.000 1.079 270 I HN 0.141 nan 8.210 nan 0.000 0.425 271 K N 0.231 120.625 120.400 -0.010 0.000 2.103 271 K HA -0.143 4.177 4.320 0.001 0.000 0.207 271 K C 1.992 178.546 176.600 -0.077 0.000 1.048 271 K CA 1.300 57.570 56.287 -0.027 0.000 0.930 271 K CB 0.001 32.489 32.500 -0.019 0.000 0.716 271 K HN 0.202 nan 8.250 nan 0.000 0.444 272 V N 0.355 120.210 119.914 -0.099 0.000 2.436 272 V HA -0.117 4.004 4.120 0.001 0.000 0.240 272 V C 1.722 177.626 176.094 -0.317 0.000 1.040 272 V CA 1.026 63.173 62.300 -0.255 0.000 1.052 272 V CB -0.137 31.558 31.823 -0.213 0.000 0.707 272 V HN 0.126 nan 8.190 nan 0.000 0.469 273 L N 0.503 121.620 121.223 -0.176 0.000 2.492 273 L HA 0.438 4.779 4.340 0.001 0.000 0.223 273 L C 1.195 178.122 176.870 0.095 0.000 1.132 273 L CA 1.269 56.069 54.840 -0.066 0.000 0.850 273 L CB -1.252 40.698 42.059 -0.182 0.000 0.966 273 L HN 0.512 nan 8.230 nan 0.000 0.454 274 G N -1.006 107.831 108.800 0.062 0.000 2.795 274 G HA2 -0.244 3.716 3.960 0.001 0.000 0.664 274 G HA3 -0.244 3.716 3.960 0.001 0.000 0.664 274 G C -0.080 174.886 174.900 0.110 0.000 1.381 274 G CA -0.479 44.666 45.100 0.075 0.000 0.853 274 G HN 0.017 nan 8.290 nan 0.000 0.545 275 T N 3.832 118.404 114.554 0.030 0.000 2.871 275 T HA 0.422 4.772 4.350 0.001 0.000 0.296 275 T C -1.356 173.240 174.700 -0.174 0.000 0.998 275 T CA 0.575 62.640 62.100 -0.059 0.000 1.162 275 T CB 0.852 69.700 68.868 -0.034 0.000 0.947 275 T HN 0.678 nan 8.240 nan 0.000 0.536 276 P HA 0.141 nan 4.420 nan 0.000 0.271 276 P C 0.384 177.439 177.300 -0.409 0.000 1.216 276 P CA -0.453 62.188 63.100 -0.765 0.000 0.776 276 P CB 0.418 31.312 31.700 -1.342 0.000 0.881 277 T N -1.071 113.321 114.554 -0.269 0.000 2.754 277 T HA 0.369 4.719 4.350 0.001 0.000 0.286 277 T C 1.775 176.385 174.700 -0.150 0.000 0.997 277 T CA 0.203 62.215 62.100 -0.147 0.000 0.982 277 T CB 0.199 69.023 68.868 -0.074 0.000 1.027 277 T HN 0.438 nan 8.240 nan 0.000 0.529 278 R N 0.703 121.155 120.500 -0.079 0.000 2.082 278 R HA -0.083 4.258 4.340 0.001 0.000 0.234 278 R C 2.620 178.880 176.300 -0.066 0.000 1.136 278 R CA 2.513 58.579 56.100 -0.057 0.000 0.935 278 R CB -2.110 28.175 30.300 -0.024 0.000 0.842 278 R HN 0.842 nan 8.270 nan 0.000 0.430 279 E N 0.788 120.959 120.200 -0.049 0.000 2.160 279 E HA -0.247 4.103 4.350 0.001 0.000 0.195 279 E C 2.288 178.860 176.600 -0.048 0.000 0.991 279 E CA 1.425 57.804 56.400 -0.036 0.000 0.810 279 E CB -0.415 29.276 29.700 -0.016 0.000 0.742 279 E HN 0.865 nan 8.360 nan 0.000 0.466 280 Q N -0.547 119.205 119.800 -0.079 0.000 2.079 280 Q HA -0.023 4.317 4.340 0.001 0.000 0.200 280 Q C 2.460 178.374 176.000 -0.143 0.000 0.974 280 Q CA 1.433 57.178 55.803 -0.096 0.000 0.840 280 Q CB -0.303 28.336 28.738 -0.164 0.000 0.898 280 Q HN 0.439 nan 8.270 nan 0.000 0.430 281 I N 0.526 120.973 120.570 -0.205 0.000 2.226 281 I HA -0.324 3.846 4.170 0.001 0.000 0.245 281 I C 2.975 178.988 176.117 -0.173 0.000 1.100 281 I CA 1.536 62.683 61.300 -0.256 0.000 1.374 281 I CB -0.457 37.403 38.000 -0.233 0.000 1.057 281 I HN 0.176 nan 8.210 nan 0.000 0.413 282 R N 0.680 121.121 120.500 -0.099 0.000 2.081 282 R HA -0.157 4.184 4.340 0.001 0.000 0.235 282 R C 1.934 178.208 176.300 -0.043 0.000 1.131 282 R CA 1.660 57.726 56.100 -0.056 0.000 0.960 282 R CB -1.445 28.835 30.300 -0.033 0.000 0.856 282 R HN 0.427 nan 8.270 nan 0.000 0.436 283 E N 0.017 120.194 120.200 -0.037 0.000 2.153 283 E HA -0.124 4.227 4.350 0.001 0.000 0.194 283 E C 2.126 178.721 176.600 -0.007 0.000 0.988 283 E CA 1.555 57.949 56.400 -0.010 0.000 0.811 283 E CB -0.149 29.557 29.700 0.010 0.000 0.746 283 E HN 0.648 nan 8.360 nan 0.000 0.466 284 M N -0.144 119.434 119.600 -0.036 0.000 2.171 284 M HA -0.031 4.450 4.480 0.001 0.000 0.260 284 M C 0.887 177.163 176.300 -0.040 0.000 1.087 284 M CA 0.771 56.057 55.300 -0.022 0.000 1.154 284 M CB 0.314 32.901 32.600 -0.021 0.000 1.331 284 M HN -0.137 nan 8.290 nan 0.000 0.431 285 N N -0.587 118.037 118.700 -0.126 0.000 2.594 285 N HA 0.207 4.948 4.740 0.001 0.000 0.280 285 N C -2.536 172.945 175.510 -0.048 0.000 1.156 285 N CA -1.371 51.622 53.050 -0.094 0.000 0.831 285 N CB 1.447 39.823 38.487 -0.184 0.000 1.379 285 N HN -0.222 nan 8.380 nan 0.000 0.536 286 P HA -0.120 nan 4.420 nan 0.000 0.216 286 P C 1.238 178.573 177.300 0.059 0.000 1.154 286 P CA 2.055 65.167 63.100 0.020 0.000 0.865 286 P CB 0.067 31.777 31.700 0.018 0.000 0.789 287 N N -1.816 116.953 118.700 0.115 0.000 2.443 287 N HA -0.201 4.539 4.740 0.001 0.000 0.184 287 N C 1.421 176.989 175.510 0.096 0.000 1.037 287 N CA 1.090 54.206 53.050 0.110 0.000 0.896 287 N CB -1.742 36.823 38.487 0.130 0.000 0.959 287 N HN 0.313 nan 8.380 nan 0.000 0.442 288 Y N 0.241 120.497 120.300 -0.073 0.000 2.468 288 Y HA 0.314 4.864 4.550 0.000 0.000 0.268 288 Y C 2.021 177.875 175.900 -0.075 0.000 1.177 288 Y CA 0.040 58.088 58.100 -0.087 0.000 1.265 288 Y CB -0.029 38.331 38.460 -0.167 0.000 1.103 288 Y HN 0.480 nan 8.280 nan 0.000 0.522 292 K N 0.579 120.765 120.400 -0.357 0.000 2.109 292 K HA 0.980 5.301 4.320 0.001 0.000 0.243 292 K C -1.202 175.112 176.600 -0.476 0.000 1.006 292 K CA -0.187 55.952 56.287 -0.247 0.000 0.917 292 K CB 1.370 33.819 32.500 -0.085 0.000 1.081 292 K HN 1.366 nan 8.250 nan 0.000 0.468 293 F N -0.510 119.453 119.950 0.021 0.000 2.629 293 F HA 0.514 5.042 4.527 0.001 0.000 0.316 293 F C -1.948 173.863 175.800 0.019 0.000 1.081 293 F CA -2.210 55.809 58.000 0.031 0.000 0.954 293 F CB 1.907 40.928 39.000 0.034 0.000 1.337 293 F HN 0.357 nan 8.300 nan 0.000 0.474 294 P HA 0.247 nan 4.420 nan 0.000 0.267 294 P C -0.599 176.765 177.300 0.107 0.000 1.209 294 P CA -0.178 62.996 63.100 0.123 0.000 0.763 294 P CB 0.384 32.144 31.700 0.101 0.000 0.816 295 Q N 3.964 123.807 119.800 0.073 0.000 2.815 295 Q HA 0.233 4.574 4.340 0.001 0.000 0.235 295 Q C 0.033 176.056 176.000 0.037 0.000 1.354 295 Q CA -0.074 55.760 55.803 0.052 0.000 0.953 295 Q CB -0.813 27.950 28.738 0.041 0.000 1.613 295 Q HN 0.351 nan 8.270 nan 0.000 0.572 296 I N 1.066 121.657 120.570 0.036 0.000 2.392 296 I HA 0.574 4.745 4.170 0.001 0.000 0.295 296 I C 0.753 176.881 176.117 0.018 0.000 0.985 296 I CA -1.506 59.809 61.300 0.024 0.000 1.221 296 I CB 0.682 38.696 38.000 0.024 0.000 1.366 296 I HN 0.537 nan 8.210 nan 0.000 0.467 297 K N 3.720 124.127 120.400 0.010 0.000 2.154 297 K HA 0.772 5.092 4.320 0.001 0.000 0.264 297 K C 0.162 176.758 176.600 -0.007 0.000 1.008 297 K CA -0.324 55.968 56.287 0.007 0.000 0.937 297 K CB 0.537 33.041 32.500 0.006 0.000 1.002 297 K HN 0.879 nan 8.250 nan 0.000 0.469 298 A N 0.978 123.794 122.820 -0.008 0.000 2.409 298 A HA 0.393 4.714 4.320 0.001 0.000 0.267 298 A C 0.053 177.596 177.584 -0.069 0.000 1.127 298 A CA -0.152 51.858 52.037 -0.045 0.000 0.795 298 A CB -0.560 18.425 19.000 -0.026 0.000 1.061 298 A HN 0.912 nan 8.150 nan 0.000 0.502 299 H N 4.884 123.883 119.070 -0.118 0.000 3.015 299 H HA 0.344 4.900 4.556 0.001 0.000 0.268 299 H C -2.132 173.108 175.328 -0.146 0.000 1.113 299 H CA -1.614 54.367 56.048 -0.111 0.000 1.479 299 H CB 0.135 29.824 29.762 -0.121 0.000 1.493 299 H HN 0.779 nan 8.280 nan 0.000 0.486 300 P HA -0.097 nan 4.420 nan 0.000 0.264 300 P C 0.540 177.871 177.300 0.052 0.000 1.183 300 P CA 0.120 63.227 63.100 0.011 0.000 0.763 300 P CB 0.571 32.310 31.700 0.065 0.000 0.807 301 W N 2.221 123.565 121.300 0.073 0.000 2.292 301 W HA -0.253 4.407 4.660 0.001 0.000 0.304 301 W C 2.833 179.456 176.519 0.174 0.000 1.228 301 W CA 2.627 60.049 57.345 0.128 0.000 1.241 301 W CB -1.912 27.613 29.460 0.109 0.000 1.142 301 W HN 0.445 nan 8.180 nan 0.000 0.520 302 T N 0.241 114.989 114.554 0.322 0.000 2.759 302 T HA -0.218 4.132 4.350 0.001 0.000 0.269 302 T C 1.694 176.502 174.700 0.179 0.000 1.042 302 T CA 3.022 65.252 62.100 0.218 0.000 1.140 302 T CB -0.786 68.160 68.868 0.131 0.000 0.864 302 T HN 0.202 nan 8.240 nan 0.000 0.455 303 K N 0.848 121.320 120.400 0.119 0.000 2.486 303 K HA 0.503 4.824 4.320 0.001 0.000 0.194 303 K C 2.370 178.978 176.600 0.013 0.000 1.033 303 K CA 0.878 57.198 56.287 0.054 0.000 1.004 303 K CB -0.622 31.888 32.500 0.017 0.000 0.798 303 K HN 0.432 nan 8.250 nan 0.000 0.495 304 V N 0.038 119.967 119.914 0.025 0.000 2.488 304 V HA 0.158 4.278 4.120 0.001 0.000 0.246 304 V C 0.801 176.731 176.094 -0.273 0.000 1.046 304 V CA 0.562 62.761 62.300 -0.168 0.000 1.053 304 V CB -0.450 31.214 31.823 -0.266 0.000 0.679 304 V HN 0.527 nan 8.190 nan 0.000 0.458 305 F N -0.371 119.596 119.950 0.028 0.000 2.440 305 F HA 0.652 5.180 4.527 0.001 0.000 0.328 305 F C 0.942 176.744 175.800 0.004 0.000 1.070 305 F CA -0.798 57.209 58.000 0.012 0.000 1.011 305 F CB 0.326 39.336 39.000 0.016 0.000 1.226 305 F HN -0.020 nan 8.300 nan 0.000 0.491 306 R N 2.252 122.871 120.500 0.199 0.000 2.698 306 R HA 0.116 4.457 4.340 0.001 0.000 0.266 306 R C -2.055 174.308 176.300 0.105 0.000 1.026 306 R CA -0.905 55.259 56.100 0.108 0.000 1.102 306 R CB -1.578 28.772 30.300 0.083 0.000 0.978 306 R HN 0.545 nan 8.270 nan 0.000 0.436 307 P HA -0.194 nan 4.420 nan 0.000 0.215 307 P C 0.174 177.502 177.300 0.047 0.000 1.153 307 P CA 1.217 64.350 63.100 0.056 0.000 0.853 307 P CB 0.151 31.874 31.700 0.039 0.000 0.788 308 R N -0.172 120.353 120.500 0.042 0.000 2.547 308 R HA 0.174 4.515 4.340 0.001 0.000 0.258 308 R C 0.172 176.489 176.300 0.028 0.000 1.115 308 R CA 0.074 56.192 56.100 0.030 0.000 1.152 308 R CB -0.490 29.826 30.300 0.026 0.000 1.221 308 R HN 0.175 nan 8.270 nan 0.000 0.539 309 T N 2.771 117.344 114.554 0.032 0.000 2.907 309 T HA 0.168 4.519 4.350 0.001 0.000 0.298 309 T C -2.249 172.434 174.700 -0.027 0.000 1.017 309 T CA -1.109 60.991 62.100 -0.001 0.000 1.118 309 T CB 1.228 70.092 68.868 -0.006 0.000 0.948 309 T HN -0.000 nan 8.240 nan 0.000 0.531 310 P HA 0.205 nan 4.420 nan 0.000 0.276 310 P C -1.795 175.463 177.300 -0.070 0.000 1.235 310 P CA -1.582 61.510 63.100 -0.013 0.000 0.772 310 P CB 0.386 32.127 31.700 0.070 0.000 0.871 311 P HA -0.150 nan 4.420 nan 0.000 0.225 311 P C 0.609 177.860 177.300 -0.083 0.000 1.148 311 P CA 1.338 64.396 63.100 -0.070 0.000 0.779 311 P CB 0.261 31.944 31.700 -0.029 0.000 0.780 312 E N 0.452 120.639 120.200 -0.021 0.000 2.158 312 E HA -0.007 4.343 4.350 0.001 0.000 0.191 312 E C 2.280 178.809 176.600 -0.118 0.000 0.982 312 E CA 1.041 57.468 56.400 0.044 0.000 0.823 312 E CB -1.109 28.684 29.700 0.156 0.000 0.766 312 E HN 0.151 nan 8.360 nan 0.000 0.468 313 A N 1.205 123.845 122.820 -0.299 0.000 1.883 313 A HA -0.208 4.112 4.320 0.001 0.000 0.217 313 A C 2.266 179.390 177.584 -0.767 0.000 1.186 313 A CA 1.498 52.990 52.037 -0.908 0.000 0.624 313 A CB -0.769 17.796 19.000 -0.726 0.000 0.822 313 A HN 0.211 nan 8.150 nan 0.000 0.444 314 I N -0.408 119.800 120.570 -0.603 0.000 2.252 314 I HA -0.243 3.928 4.170 0.001 0.000 0.245 314 I C 2.990 178.799 176.117 -0.514 0.000 1.102 314 I CA 0.912 61.849 61.300 -0.606 0.000 1.385 314 I CB -0.391 37.382 38.000 -0.379 0.000 1.064 314 I HN 0.359 nan 8.210 nan 0.000 0.414 315 A N 0.913 123.533 122.820 -0.333 0.000 1.892 315 A HA -0.269 4.052 4.320 0.001 0.000 0.218 315 A C 2.265 179.622 177.584 -0.377 0.000 1.188 315 A CA 1.989 53.883 52.037 -0.238 0.000 0.631 315 A CB -0.971 18.022 19.000 -0.012 0.000 0.822 315 A HN 0.391 nan 8.150 nan 0.000 0.447 316 L N -0.139 120.769 121.223 -0.525 0.000 1.994 316 L HA -0.170 4.171 4.340 0.001 0.000 0.208 316 L C 2.561 179.081 176.870 -0.583 0.000 1.071 316 L CA 2.116 56.500 54.840 -0.760 0.000 0.745 316 L CB -1.280 40.267 42.059 -0.855 0.000 0.892 316 L HN 0.497 nan 8.230 nan 0.000 0.431 317 C N -0.145 118.782 119.300 -0.623 0.000 2.349 317 C HA -0.259 4.202 4.460 0.001 0.000 0.274 317 C C 3.209 177.733 174.990 -0.776 0.000 1.178 317 C CA 1.689 60.329 59.018 -0.630 0.000 1.769 317 C CB -1.391 25.941 27.740 -0.680 0.000 2.047 317 C HN 0.837 nan 8.230 nan 0.000 0.448 318 S N 0.613 115.657 115.700 -1.092 0.000 2.402 318 S HA -0.190 4.281 4.470 0.001 0.000 0.233 318 S C 1.693 176.050 174.600 -0.405 0.000 1.030 318 S CA 1.312 58.869 58.200 -1.071 0.000 1.003 318 S CB -0.419 62.157 63.200 -1.039 0.000 0.813 318 S HN 0.606 nan 8.310 nan 0.000 0.477 319 R N 0.519 120.819 120.500 -0.334 0.000 2.280 319 R HA 0.395 4.736 4.340 0.001 0.000 0.195 319 R C 1.983 178.205 176.300 -0.130 0.000 0.935 319 R CA 0.221 56.219 56.100 -0.169 0.000 1.033 319 R CB -0.581 29.628 30.300 -0.153 0.000 0.964 319 R HN 0.460 nan 8.270 nan 0.000 0.489 320 L N 0.185 121.292 121.223 -0.193 0.000 2.202 320 L HA 0.121 4.461 4.340 0.001 0.000 0.205 320 L C 0.830 177.637 176.870 -0.105 0.000 1.083 320 L CA 0.584 55.357 54.840 -0.112 0.000 0.790 320 L CB 0.040 42.027 42.059 -0.120 0.000 0.942 320 L HN -0.038 nan 8.230 nan 0.000 0.452 321 L N 1.416 122.507 121.223 -0.220 0.000 2.397 321 L HA 0.245 4.586 4.340 0.001 0.000 0.263 321 L C -0.401 176.498 176.870 0.047 0.000 1.136 321 L CA -0.098 54.516 54.840 -0.377 0.000 1.019 321 L CB 0.119 41.942 42.059 -0.394 0.000 1.352 321 L HN 0.084 nan 8.230 nan 0.000 0.420 322 E N 0.562 120.934 120.200 0.286 0.000 2.199 322 E HA 0.163 4.513 4.350 0.001 0.000 0.269 322 E C -0.056 176.762 176.600 0.364 0.000 0.899 322 E CA -0.668 55.896 56.400 0.274 0.000 0.772 322 E CB 2.019 31.839 29.700 0.200 0.000 1.155 322 E HN 0.230 nan 8.360 nan 0.000 0.408 323 Y N 1.312 121.790 120.300 0.297 0.000 2.081 323 Y HA -0.170 4.380 4.550 0.001 0.000 0.280 323 Y C 1.379 177.335 175.900 0.094 0.000 1.163 323 Y CA 1.274 59.462 58.100 0.147 0.000 1.135 323 Y CB -0.272 38.231 38.460 0.072 0.000 0.970 323 Y HN 0.244 nan 8.280 nan 0.000 0.498 324 T N 2.829 117.542 114.554 0.266 0.000 2.737 324 T HA 0.070 4.421 4.350 0.001 0.000 0.296 324 T C -1.694 173.094 174.700 0.147 0.000 0.922 324 T CA -1.081 61.117 62.100 0.162 0.000 1.079 324 T CB 1.138 70.081 68.868 0.125 0.000 0.892 324 T HN 0.040 nan 8.240 nan 0.000 0.514 325 P HA -0.139 nan 4.420 nan 0.000 0.215 325 P C 1.885 179.249 177.300 0.106 0.000 1.153 325 P CA 1.090 64.262 63.100 0.121 0.000 0.853 325 P CB -0.108 31.648 31.700 0.094 0.000 0.788 326 T N -3.516 111.088 114.554 0.083 0.000 3.007 326 T HA 0.039 4.390 4.350 0.001 0.000 0.270 326 T C 1.719 176.461 174.700 0.070 0.000 1.107 326 T CA 0.956 63.097 62.100 0.067 0.000 1.118 326 T CB -0.896 68.002 68.868 0.050 0.000 0.889 326 T HN 0.008 nan 8.240 nan 0.000 0.506 327 A N 1.068 123.939 122.820 0.085 0.000 2.169 327 A HA 0.286 4.607 4.320 0.001 0.000 0.212 327 A C 1.345 178.977 177.584 0.079 0.000 1.153 327 A CA -0.334 51.751 52.037 0.080 0.000 0.756 327 A CB -0.278 18.777 19.000 0.092 0.000 0.813 327 A HN 0.498 nan 8.150 nan 0.000 0.471 328 R N 0.053 120.612 120.500 0.099 0.000 2.490 328 R HA 0.424 4.765 4.340 0.001 0.000 0.280 328 R C -0.358 175.977 176.300 0.058 0.000 1.077 328 R CA -0.454 55.702 56.100 0.094 0.000 1.065 328 R CB 0.530 30.921 30.300 0.152 0.000 1.003 328 R HN 0.339 nan 8.270 nan 0.000 0.470 329 L N 1.736 122.968 121.223 0.015 0.000 2.516 329 L HA -0.035 4.305 4.340 0.001 0.000 0.288 329 L C 1.283 178.158 176.870 0.009 0.000 1.246 329 L CA 0.360 55.191 54.840 -0.014 0.000 0.844 329 L CB -0.089 41.917 42.059 -0.088 0.000 1.106 329 L HN 0.767 nan 8.230 nan 0.000 0.509 330 T N -1.422 113.135 114.554 0.005 0.000 2.816 330 T HA 0.240 4.590 4.350 0.001 0.000 0.282 330 T C -1.887 172.800 174.700 -0.022 0.000 0.993 330 T CA -1.677 60.447 62.100 0.040 0.000 0.994 330 T CB 1.309 70.206 68.868 0.047 0.000 1.025 330 T HN 0.354 nan 8.240 nan 0.000 0.529 331 P HA 0.002 nan 4.420 nan 0.000 0.217 331 P C 1.604 178.844 177.300 -0.101 0.000 1.150 331 P CA 0.312 63.404 63.100 -0.014 0.000 0.832 331 P CB -0.027 31.723 31.700 0.082 0.000 0.787 332 L N -0.008 121.194 121.223 -0.036 0.000 2.072 332 L HA -0.109 4.231 4.340 0.001 0.000 0.205 332 L C 2.118 178.952 176.870 -0.059 0.000 1.079 332 L CA 1.848 56.661 54.840 -0.044 0.000 0.752 332 L CB -1.205 40.832 42.059 -0.036 0.000 0.906 332 L HN -0.077 nan 8.230 nan 0.000 0.436 333 E N -0.930 119.239 120.200 -0.053 0.000 2.209 333 E HA -0.225 4.126 4.350 0.001 0.000 0.196 333 E C 2.112 178.696 176.600 -0.026 0.000 0.993 333 E CA 0.933 57.315 56.400 -0.029 0.000 0.819 333 E CB -0.178 29.510 29.700 -0.020 0.000 0.745 333 E HN 0.608 nan 8.360 nan 0.000 0.477 334 A N 0.577 123.299 122.820 -0.163 0.000 1.854 334 A HA -0.153 4.167 4.320 0.001 0.000 0.214 334 A C 2.389 180.012 177.584 0.065 0.000 1.192 334 A CA 0.948 52.829 52.037 -0.260 0.000 0.611 334 A CB -0.777 17.584 19.000 -1.065 0.000 0.832 334 A HN 0.372 nan 8.150 nan 0.000 0.442 335 C N -0.520 118.752 119.300 -0.047 0.000 2.403 335 C HA -0.024 4.436 4.460 0.001 0.000 0.277 335 C C 2.906 178.104 174.990 0.347 0.000 1.248 335 C CA 0.928 59.964 59.018 0.030 0.000 1.762 335 C CB -1.406 26.249 27.740 -0.141 0.000 2.014 335 C HN 0.657 nan 8.230 nan 0.000 0.486 336 A N -1.291 121.667 122.820 0.229 0.000 2.278 336 A HA 0.056 4.376 4.320 0.001 0.000 0.212 336 A C 0.808 178.528 177.584 0.226 0.000 1.213 336 A CA 0.150 52.312 52.037 0.209 0.000 0.840 336 A CB -0.736 18.315 19.000 0.084 0.000 0.866 336 A HN 0.790 nan 8.150 nan 0.000 0.489 337 H N 0.266 119.476 119.070 0.234 0.000 2.615 337 H HA 0.176 4.733 4.556 0.001 0.000 0.363 337 H C 1.093 176.501 175.328 0.133 0.000 1.148 337 H CA 0.612 56.742 56.048 0.136 0.000 1.401 337 H CB 1.225 31.039 29.762 0.086 0.000 1.461 337 H HN 0.283 nan 8.280 nan 0.000 0.588 338 S N 4.141 119.641 115.700 -0.334 0.000 2.380 338 S HA -0.248 4.222 4.470 0.001 0.000 0.229 338 S C 1.884 176.488 174.600 0.006 0.000 1.043 338 S CA 1.452 59.567 58.200 -0.140 0.000 1.038 338 S CB -0.510 62.552 63.200 -0.231 0.000 0.872 338 S HN 0.693 nan 8.310 nan 0.000 0.456 339 F N 2.035 121.954 119.950 -0.052 0.000 2.141 339 F HA -0.168 4.359 4.527 0.001 0.000 0.300 339 F C 1.129 176.749 175.800 -0.300 0.000 1.079 339 F CA 1.059 58.910 58.000 -0.248 0.000 1.264 339 F CB -0.506 38.224 39.000 -0.449 0.000 1.011 339 F HN 0.139 nan 8.300 nan 0.000 0.487 340 F N 0.334 120.313 119.950 0.049 0.000 2.664 340 F HA 0.118 4.645 4.527 0.001 0.000 0.301 340 F C 1.657 177.432 175.800 -0.042 0.000 1.126 340 F CA -0.315 57.661 58.000 -0.040 0.000 1.373 340 F CB -0.956 38.173 39.000 0.215 0.000 1.042 340 F HN -0.100 nan 8.300 nan 0.000 0.535 341 D N 0.490 120.927 120.400 0.062 0.000 2.117 341 D HA -0.217 4.424 4.640 0.001 0.000 0.197 341 D C 2.173 178.479 176.300 0.010 0.000 0.987 341 D CA 1.182 55.208 54.000 0.043 0.000 0.829 341 D CB -0.274 40.527 40.800 0.002 0.000 0.961 341 D HN 0.409 nan 8.370 nan 0.000 0.460 342 E N 0.396 120.560 120.200 -0.060 0.000 2.171 342 E HA -0.177 4.173 4.350 0.001 0.000 0.197 342 E C 1.963 178.539 176.600 -0.040 0.000 0.997 342 E CA 0.671 57.029 56.400 -0.071 0.000 0.810 342 E CB -0.105 29.515 29.700 -0.135 0.000 0.738 342 E HN 0.275 nan 8.360 nan 0.000 0.467 343 L N -0.229 120.975 121.223 -0.033 0.000 2.291 343 L HA -0.044 4.296 4.340 0.001 0.000 0.214 343 L C 2.332 179.284 176.870 0.138 0.000 1.120 343 L CA 0.706 55.516 54.840 -0.051 0.000 0.799 343 L CB -0.170 41.746 42.059 -0.238 0.000 0.925 343 L HN 0.033 nan 8.230 nan 0.000 0.446 344 R N -0.538 120.079 120.500 0.194 0.000 2.317 344 R HA 0.025 4.365 4.340 0.001 0.000 0.208 344 R C 0.335 176.757 176.300 0.204 0.000 0.914 344 R CA -0.180 56.084 56.100 0.274 0.000 1.060 344 R CB -0.016 30.375 30.300 0.153 0.000 1.015 344 R HN 0.176 nan 8.270 nan 0.000 0.498 345 D N 1.662 122.131 120.400 0.115 0.000 2.390 345 D HA 0.004 4.644 4.640 0.001 0.000 0.249 345 D C -1.436 174.859 176.300 -0.009 0.000 1.144 345 D CA -1.842 52.184 54.000 0.042 0.000 0.880 345 D CB 1.504 42.298 40.800 -0.010 0.000 1.182 345 D HN -0.042 nan 8.370 nan 0.000 0.451 346 P HA -0.086 nan 4.420 nan 0.000 0.222 346 P C 0.358 177.479 177.300 -0.297 0.000 1.147 346 P CA 0.735 63.502 63.100 -0.554 0.000 0.790 346 P CB 0.394 31.793 31.700 -0.503 0.000 0.780 347 N N -0.463 118.144 118.700 -0.154 0.000 2.270 347 N HA 0.034 4.775 4.740 0.001 0.000 0.198 347 N C 0.251 175.712 175.510 -0.082 0.000 1.117 347 N CA -0.109 52.877 53.050 -0.107 0.000 0.845 347 N CB 0.493 38.931 38.487 -0.080 0.000 0.980 347 N HN 0.056 nan 8.380 nan 0.000 0.486 348 V N 1.868 121.737 119.914 -0.074 0.000 2.529 348 V HA 0.054 4.174 4.120 0.001 0.000 0.292 348 V C -0.105 175.948 176.094 -0.068 0.000 1.028 348 V CA 0.368 62.627 62.300 -0.069 0.000 1.074 348 V CB 0.289 32.079 31.823 -0.055 0.000 0.958 348 V HN 0.049 nan 8.190 nan 0.000 0.481 349 K N 5.592 125.946 120.400 -0.078 0.000 2.433 349 K HA 0.546 4.867 4.320 0.001 0.000 0.252 349 K C -0.982 175.561 176.600 -0.095 0.000 1.015 349 K CA -0.863 55.382 56.287 -0.070 0.000 0.860 349 K CB 2.159 34.627 32.500 -0.053 0.000 1.359 349 K HN 0.559 nan 8.250 nan 0.000 0.452 350 L N 1.993 123.170 121.223 -0.076 0.000 2.452 350 L HA 0.121 4.462 4.340 0.001 0.000 0.267 350 L C -1.337 175.491 176.870 -0.070 0.000 1.188 350 L CA -1.570 53.217 54.840 -0.089 0.000 0.821 350 L CB 0.092 42.145 42.059 -0.011 0.000 1.102 350 L HN 0.341 nan 8.230 nan 0.000 0.470 351 P HA -0.160 nan 4.420 nan 0.000 0.218 351 P C 0.712 178.021 177.300 0.015 0.000 1.146 351 P CA 1.136 64.214 63.100 -0.036 0.000 0.813 351 P CB -0.070 31.625 31.700 -0.008 0.000 0.778 352 N N -1.193 117.532 118.700 0.042 0.000 2.461 352 N HA 0.051 4.792 4.740 0.001 0.000 0.188 352 N C 1.264 176.787 175.510 0.022 0.000 1.134 352 N CA 0.883 53.960 53.050 0.044 0.000 0.878 352 N CB -0.915 37.613 38.487 0.067 0.000 0.972 352 N HN 0.211 nan 8.380 nan 0.000 0.456 353 G N -0.374 108.430 108.800 0.006 0.000 2.217 353 G HA2 -0.309 3.651 3.960 0.001 0.000 0.246 353 G HA3 -0.309 3.651 3.960 0.001 0.000 0.246 353 G C 0.139 175.036 174.900 -0.005 0.000 0.990 353 G CA 0.088 45.186 45.100 -0.003 0.000 0.627 353 G HN 0.518 nan 8.290 nan 0.000 0.522 354 R N 0.850 121.352 120.500 0.003 0.000 2.577 354 R HA 0.495 4.835 4.340 0.001 0.000 0.269 354 R C -0.117 176.178 176.300 -0.009 0.000 1.084 354 R CA -0.625 55.476 56.100 0.002 0.000 1.163 354 R CB 0.492 30.800 30.300 0.013 0.000 1.100 354 R HN 0.176 nan 8.270 nan 0.000 0.547 355 D N 0.609 121.004 120.400 -0.008 0.000 2.360 355 D HA 0.001 4.642 4.640 0.001 0.000 0.242 355 D C 0.117 176.405 176.300 -0.020 0.000 1.184 355 D CA 0.267 54.258 54.000 -0.015 0.000 0.930 355 D CB 0.942 41.739 40.800 -0.006 0.000 1.161 355 D HN 0.495 nan 8.370 nan 0.000 0.447 356 T N -0.803 113.730 114.554 -0.034 0.000 2.918 356 T HA 0.344 4.694 4.350 0.001 0.000 0.302 356 T C -2.138 172.524 174.700 -0.062 0.000 1.045 356 T CA -1.230 60.835 62.100 -0.057 0.000 1.114 356 T CB 1.057 69.867 68.868 -0.096 0.000 0.965 356 T HN 0.125 nan 8.240 nan 0.000 0.540 357 P HA 0.331 nan 4.420 nan 0.000 0.274 357 P C -0.237 176.981 177.300 -0.138 0.000 1.256 357 P CA -0.606 62.448 63.100 -0.075 0.000 0.795 357 P CB 0.086 31.755 31.700 -0.051 0.000 1.038 358 A N 1.368 124.111 122.820 -0.128 0.000 2.592 358 A HA -0.022 4.298 4.320 0.001 0.000 0.250 358 A C 0.895 178.306 177.584 -0.289 0.000 1.017 358 A CA 0.652 52.583 52.037 -0.177 0.000 0.794 358 A CB -1.068 17.837 19.000 -0.159 0.000 0.917 358 A HN 0.598 nan 8.150 nan 0.000 0.515 359 L N 1.267 122.195 121.223 -0.492 0.000 3.174 359 L HA 0.263 4.604 4.340 0.001 0.000 0.283 359 L C 0.194 176.625 176.870 -0.730 0.000 1.187 359 L CA 0.168 54.557 54.840 -0.751 0.000 1.018 359 L CB 0.367 41.614 42.059 -1.352 0.000 1.433 359 L HN 0.761 nan 8.230 nan 0.000 0.593 360 F N -1.062 118.788 119.950 -0.167 0.000 2.925 360 F HA 0.163 4.690 4.527 0.001 0.000 0.359 360 F C 1.025 176.752 175.800 -0.121 0.000 1.038 360 F CA -0.939 57.011 58.000 -0.084 0.000 1.130 360 F CB -0.027 38.975 39.000 0.004 0.000 1.093 360 F HN 0.034 nan 8.300 nan 0.000 0.561 361 N N 1.566 120.213 118.700 -0.088 0.000 3.127 361 N HA -0.039 4.702 4.740 0.001 0.000 0.317 361 N C -0.594 174.850 175.510 -0.111 0.000 1.242 361 N CA 0.089 53.101 53.050 -0.063 0.000 1.203 361 N CB -1.269 37.159 38.487 -0.098 0.000 1.462 361 N HN -0.032 nan 8.380 nan 0.000 0.546 362 F N 0.678 120.680 119.950 0.087 0.000 2.459 362 F HA 0.211 4.738 4.527 0.001 0.000 0.346 362 F C 1.733 177.577 175.800 0.073 0.000 1.128 362 F CA -0.281 57.772 58.000 0.089 0.000 1.268 362 F CB 0.705 39.766 39.000 0.101 0.000 1.161 362 F HN 0.165 nan 8.300 nan 0.000 0.583 363 T N -2.025 112.708 114.554 0.299 0.000 2.948 363 T HA 0.263 4.613 4.350 0.001 0.000 0.285 363 T C 1.004 175.810 174.700 0.177 0.000 1.019 363 T CA -0.605 61.617 62.100 0.204 0.000 1.013 363 T CB 1.343 70.326 68.868 0.193 0.000 1.117 363 T HN 0.539 nan 8.240 nan 0.000 0.533 364 T N 0.545 115.165 114.554 0.109 0.000 2.720 364 T HA -0.171 4.179 4.350 0.001 0.000 0.268 364 T C 1.948 176.669 174.700 0.035 0.000 1.037 364 T CA 1.880 64.016 62.100 0.059 0.000 1.144 364 T CB -0.464 68.425 68.868 0.035 0.000 0.864 364 T HN 0.731 nan 8.240 nan 0.000 0.444 365 Q N 1.315 121.135 119.800 0.034 0.000 2.002 365 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 365 Q C 2.195 178.186 176.000 -0.016 0.000 0.988 365 Q CA 1.869 57.636 55.803 -0.059 0.000 0.843 365 Q CB -0.322 28.358 28.738 -0.098 0.000 0.908 365 Q HN 0.581 nan 8.270 nan 0.000 0.420 366 E N -0.510 119.783 120.200 0.155 0.000 2.147 366 E HA -0.203 4.148 4.350 0.001 0.000 0.199 366 E C 1.696 178.369 176.600 0.120 0.000 1.005 366 E CA 1.303 57.843 56.400 0.234 0.000 0.810 366 E CB -0.146 29.831 29.700 0.461 0.000 0.736 366 E HN 0.402 nan 8.360 nan 0.000 0.460 367 L N 0.508 121.772 121.223 0.069 0.000 2.592 367 L HA -0.002 4.338 4.340 0.001 0.000 0.227 367 L C 2.220 179.069 176.870 -0.035 0.000 1.127 367 L CA 0.122 54.948 54.840 -0.024 0.000 0.884 367 L CB 0.029 42.059 42.059 -0.049 0.000 1.065 367 L HN 0.114 nan 8.230 nan 0.000 0.457 368 S N -1.054 114.626 115.700 -0.033 0.000 2.447 368 S HA -0.179 4.291 4.470 0.001 0.000 0.233 368 S C 2.196 176.773 174.600 -0.040 0.000 1.006 368 S CA 0.995 59.168 58.200 -0.045 0.000 0.957 368 S CB -0.418 62.740 63.200 -0.070 0.000 0.773 368 S HN 0.540 nan 8.310 nan 0.000 0.507 369 S N 2.022 117.703 115.700 -0.032 0.000 2.402 369 S HA -0.130 4.341 4.470 0.001 0.000 0.233 369 S C 0.767 175.354 174.600 -0.022 0.000 1.030 369 S CA 1.290 59.479 58.200 -0.019 0.000 1.003 369 S CB -0.544 62.656 63.200 0.001 0.000 0.813 369 S HN 0.600 nan 8.310 nan 0.000 0.477 370 N N 0.039 118.719 118.700 -0.033 0.000 3.570 370 N HA 0.266 5.007 4.740 0.001 0.000 0.193 370 N C -3.076 172.401 175.510 -0.055 0.000 1.465 370 N CA -1.044 51.984 53.050 -0.037 0.000 0.791 370 N CB 0.957 39.424 38.487 -0.032 0.000 1.677 370 N HN -0.058 nan 8.380 nan 0.000 0.678 371 P HA 0.142 nan 4.420 nan 0.000 0.222 371 P C -1.421 175.840 177.300 -0.065 0.000 1.153 371 P CA 0.573 63.638 63.100 -0.060 0.000 0.798 371 P CB -0.141 31.535 31.700 -0.040 0.000 0.796 372 P HA -0.164 nan 4.420 nan 0.000 0.217 372 P C 1.334 178.597 177.300 -0.061 0.000 1.148 372 P CA 1.195 64.266 63.100 -0.048 0.000 0.834 372 P CB -0.583 31.095 31.700 -0.036 0.000 0.783 373 L N -1.440 119.737 121.223 -0.076 0.000 2.261 373 L HA -0.191 4.150 4.340 0.001 0.000 0.216 373 L C 2.426 179.222 176.870 -0.123 0.000 1.114 373 L CA 1.124 55.911 54.840 -0.089 0.000 0.777 373 L CB -1.147 40.852 42.059 -0.099 0.000 0.910 373 L HN -0.035 nan 8.230 nan 0.000 0.440 374 A N 0.623 123.352 122.820 -0.151 0.000 1.958 374 A HA -0.321 4.000 4.320 0.001 0.000 0.221 374 A C 2.465 179.996 177.584 -0.088 0.000 1.178 374 A CA 2.619 54.564 52.037 -0.154 0.000 0.642 374 A CB -1.181 17.754 19.000 -0.109 0.000 0.816 374 A HN 0.559 nan 8.150 nan 0.000 0.453 375 T N -2.085 112.429 114.554 -0.067 0.000 2.897 375 T HA -0.046 4.305 4.350 0.001 0.000 0.271 375 T C 1.553 176.225 174.700 -0.046 0.000 1.084 375 T CA 1.635 63.705 62.100 -0.052 0.000 1.123 375 T CB -0.492 68.351 68.868 -0.042 0.000 0.865 375 T HN 0.478 nan 8.240 nan 0.000 0.496 376 I N -0.628 119.918 120.570 -0.041 0.000 3.616 376 I HA 0.241 4.412 4.170 0.001 0.000 0.296 376 I C 2.278 178.406 176.117 0.020 0.000 1.226 376 I CA 0.085 61.377 61.300 -0.014 0.000 1.394 376 I CB -0.045 37.957 38.000 0.003 0.000 1.171 376 I HN 0.132 nan 8.210 nan 0.000 0.442 377 L N 1.201 122.426 121.223 0.003 0.000 2.109 377 L HA 0.046 4.386 4.340 0.001 0.000 0.207 377 L C 1.024 178.021 176.870 0.212 0.000 1.086 377 L CA 0.985 55.893 54.840 0.113 0.000 0.760 377 L CB 0.066 42.022 42.059 -0.172 0.000 0.910 377 L HN 0.121 nan 8.230 nan 0.000 0.437 378 I N 2.425 123.024 120.570 0.049 0.000 2.287 378 I HA 0.174 4.345 4.170 0.001 0.000 0.290 378 I C -2.042 173.931 176.117 -0.241 0.000 1.069 378 I CA -1.788 59.480 61.300 -0.053 0.000 1.237 378 I CB 0.745 38.751 38.000 0.010 0.000 1.418 378 I HN -0.108 nan 8.210 nan 0.000 0.481 379 P HA 0.244 nan 4.420 nan 0.000 0.276 379 P C -2.282 174.768 177.300 -0.416 0.000 1.244 379 P CA -1.461 61.373 63.100 -0.444 0.000 0.801 379 P CB 0.488 31.827 31.700 -0.601 0.000 1.006 380 P HA -0.258 nan 4.420 nan 0.000 0.216 380 P C 1.482 178.686 177.300 -0.160 0.000 1.167 380 P CA 2.256 65.271 63.100 -0.141 0.000 0.933 380 P CB -0.765 30.901 31.700 -0.056 0.000 0.793 381 H N -1.368 117.629 119.070 -0.121 0.000 2.489 381 H HA 0.106 4.663 4.556 0.001 0.000 0.293 381 H C 1.540 176.808 175.328 -0.100 0.000 1.066 381 H CA 1.332 57.323 56.048 -0.095 0.000 1.305 381 H CB -1.163 28.550 29.762 -0.081 0.000 1.386 381 H HN 0.073 nan 8.280 nan 0.000 0.551 382 A N 0.976 123.428 122.820 -0.613 0.000 2.167 382 A HA 0.067 4.388 4.320 0.001 0.000 0.214 382 A C 1.349 178.848 177.584 -0.141 0.000 1.151 382 A CA -0.026 51.802 52.037 -0.349 0.000 0.735 382 A CB -0.251 18.403 19.000 -0.576 0.000 0.802 382 A HN 0.428 nan 8.150 nan 0.000 0.467 383 R N 0.000 120.422 120.500 -0.129 0.000 2.786 383 R HA 0.000 4.340 4.340 0.001 0.000 0.208 383 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 383 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535