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 1j1c_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QAAA 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 0.000 174.583 174.600 -0.028 0.000 1.055 35 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 35 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 36 K N 2.447 122.830 120.400 -0.028 0.000 2.378 36 K HA 0.339 4.665 4.320 0.010 0.000 0.288 36 K C -0.445 176.109 176.600 -0.077 0.000 1.057 36 K CA 0.039 56.298 56.287 -0.048 0.000 0.971 36 K CB 0.465 32.942 32.500 -0.038 0.000 0.975 36 K HN 0.309 nan 8.250 nan 0.000 0.475 37 V N 4.033 123.883 119.914 -0.106 0.000 2.481 37 V HA 0.221 4.347 4.120 0.010 0.000 0.286 37 V C 0.146 176.084 176.094 -0.259 0.000 1.042 37 V CA -0.529 61.671 62.300 -0.166 0.000 0.928 37 V CB 1.699 33.439 31.823 -0.138 0.000 0.986 37 V HN 0.773 nan 8.190 nan 0.000 0.462 38 T N 3.174 117.447 114.554 -0.467 0.000 2.792 38 T HA 0.487 4.842 4.350 0.010 0.000 0.280 38 T C -0.151 174.137 174.700 -0.686 0.000 0.990 38 T CA -0.324 61.408 62.100 -0.613 0.000 0.960 38 T CB 1.352 69.695 68.868 -0.877 0.000 0.939 38 T HN 0.724 nan 8.240 nan 0.000 0.439 39 T N 3.060 117.350 114.554 -0.441 0.000 2.807 39 T HA 0.708 5.064 4.350 0.010 0.000 0.279 39 T C -0.119 174.372 174.700 -0.349 0.000 0.993 39 T CA -0.664 61.220 62.100 -0.359 0.000 0.970 39 T CB 1.213 69.939 68.868 -0.237 0.000 0.950 39 T HN 0.602 nan 8.240 nan 0.000 0.441 40 V N 0.233 119.916 119.914 -0.384 0.000 3.160 40 V HA 0.857 4.982 4.120 0.010 0.000 0.310 40 V C -0.898 174.996 176.094 -0.333 0.000 1.181 40 V CA -1.033 61.010 62.300 -0.428 0.000 1.047 40 V CB 2.025 33.324 31.823 -0.874 0.000 1.068 40 V HN 0.542 nan 8.190 nan 0.000 0.441 41 V N 2.202 121.966 119.914 -0.250 0.000 2.294 41 V HA 0.811 4.936 4.120 0.010 0.000 0.272 41 V C 0.576 176.577 176.094 -0.155 0.000 1.027 41 V CA 0.318 62.513 62.300 -0.174 0.000 0.823 41 V CB 0.486 32.252 31.823 -0.096 0.000 1.030 41 V HN 1.344 nan 8.190 nan 0.000 0.457 42 A N 3.563 126.256 122.820 -0.212 0.000 2.340 42 A HA 0.818 5.144 4.320 0.010 0.000 0.331 42 A C 0.199 177.694 177.584 -0.148 0.000 1.140 42 A CA -0.515 51.435 52.037 -0.145 0.000 0.801 42 A CB 1.128 20.055 19.000 -0.121 0.000 1.234 42 A HN 0.603 nan 8.150 nan 0.000 0.469 43 T N 3.993 118.366 114.554 -0.301 0.000 2.743 43 T HA 0.450 4.806 4.350 0.010 0.000 0.293 43 T C -2.559 172.094 174.700 -0.078 0.000 0.945 43 T CA -0.751 61.152 62.100 -0.328 0.000 1.030 43 T CB 0.733 69.126 68.868 -0.791 0.000 0.912 43 T HN 0.402 nan 8.240 nan 0.000 0.483 44 P HA 0.036 nan 4.420 nan 0.000 0.263 44 P C 1.232 178.605 177.300 0.121 0.000 1.175 44 P CA 0.169 63.349 63.100 0.133 0.000 0.761 44 P CB 0.366 32.120 31.700 0.090 0.000 0.794 45 G N 3.043 111.880 108.800 0.061 0.000 2.442 45 G HA2 -0.174 3.792 3.960 0.010 0.000 0.219 45 G HA3 -0.174 3.792 3.960 0.010 0.000 0.219 45 G C 0.202 175.164 174.900 0.103 0.000 1.141 45 G CA 0.645 45.835 45.100 0.149 0.000 0.763 45 G HN 0.592 nan 8.290 nan 0.000 0.554 46 Q N -1.231 118.590 119.800 0.036 0.000 2.433 46 Q HA 0.554 4.899 4.340 0.010 0.000 0.279 46 Q C 0.147 176.167 176.000 0.033 0.000 1.105 46 Q CA -0.358 55.461 55.803 0.026 0.000 0.815 46 Q CB 2.506 31.239 28.738 -0.008 0.000 1.403 46 Q HN 0.462 nan 8.270 nan 0.000 0.435 47 G N 1.579 110.400 108.800 0.035 0.000 2.451 47 G HA2 -0.118 3.848 3.960 0.010 0.000 0.208 47 G HA3 -0.118 3.848 3.960 0.010 0.000 0.208 47 G C -2.674 172.255 174.900 0.049 0.000 1.248 47 G CA -0.742 44.379 45.100 0.036 0.000 0.989 47 G HN 0.584 nan 8.290 nan 0.000 0.559 48 P HA 0.513 nan 4.420 nan 0.000 0.282 48 P C -1.132 176.205 177.300 0.062 0.000 1.249 48 P CA -0.382 62.748 63.100 0.050 0.000 0.806 48 P CB 0.892 32.614 31.700 0.038 0.000 0.984 49 D N 2.013 122.454 120.400 0.069 0.000 2.541 49 D HA 0.085 4.731 4.640 0.010 0.000 0.231 49 D C -0.020 176.306 176.300 0.044 0.000 1.163 49 D CA 0.337 54.382 54.000 0.074 0.000 1.077 49 D CB -0.265 40.592 40.800 0.095 0.000 1.110 49 D HN -0.042 nan 8.370 nan 0.000 0.499 50 R N 2.402 122.922 120.500 0.034 0.000 2.477 50 R HA 0.281 4.626 4.340 0.010 0.000 0.285 50 R C -2.555 173.751 176.300 0.011 0.000 1.415 50 R CA -1.918 54.195 56.100 0.022 0.000 1.446 50 R CB 0.543 30.859 30.300 0.027 0.000 1.110 50 R HN 0.175 nan 8.270 nan 0.000 0.590 51 P HA -0.052 nan 4.420 nan 0.000 0.266 51 P C -0.348 176.928 177.300 -0.039 0.000 1.193 51 P CA 0.308 63.384 63.100 -0.040 0.000 0.770 51 P CB 0.600 32.269 31.700 -0.050 0.000 0.836 52 Q N -0.095 119.662 119.800 -0.071 0.000 2.451 52 Q HA 0.521 4.867 4.340 0.010 0.000 0.281 52 Q C -0.974 174.933 176.000 -0.155 0.000 1.099 52 Q CA -1.092 54.660 55.803 -0.085 0.000 0.806 52 Q CB 1.639 30.349 28.738 -0.048 0.000 1.419 52 Q HN 0.248 nan 8.270 nan 0.000 0.427 53 E N 0.643 120.762 120.200 -0.135 0.000 2.344 53 E HA 0.319 4.675 4.350 0.010 0.000 0.270 53 E C -1.174 175.301 176.600 -0.209 0.000 1.021 53 E CA -0.111 56.190 56.400 -0.165 0.000 0.887 53 E CB 1.323 30.949 29.700 -0.122 0.000 0.997 53 E HN 0.312 nan 8.360 nan 0.000 0.429 54 V N 3.054 122.807 119.914 -0.268 0.000 2.577 54 V HA 0.306 4.431 4.120 0.010 0.000 0.303 54 V C -0.453 175.523 176.094 -0.197 0.000 1.042 54 V CA -0.709 61.429 62.300 -0.270 0.000 0.872 54 V CB 2.120 33.664 31.823 -0.465 0.000 0.998 54 V HN 0.573 nan 8.190 nan 0.000 0.423 55 S N 4.024 119.647 115.700 -0.129 0.000 2.501 55 S HA 0.884 5.360 4.470 0.010 0.000 0.301 55 S C -1.145 173.440 174.600 -0.025 0.000 1.096 55 S CA -0.537 57.566 58.200 -0.161 0.000 1.063 55 S CB 1.395 64.508 63.200 -0.145 0.000 1.042 55 S HN 0.765 nan 8.310 nan 0.000 0.494 56 Y N -1.015 119.228 120.300 -0.095 0.000 2.625 56 Y HA 0.856 5.412 4.550 0.010 0.000 0.338 56 Y C -0.352 175.516 175.900 -0.053 0.000 1.123 56 Y CA -0.907 57.158 58.100 -0.058 0.000 1.046 56 Y CB 1.243 39.679 38.460 -0.040 0.000 1.299 56 Y HN 0.546 nan 8.280 nan 0.000 0.464 57 T N -0.713 113.959 114.554 0.197 0.000 2.647 57 T HA 0.365 4.721 4.350 0.010 0.000 0.295 57 T C -1.445 173.327 174.700 0.120 0.000 1.126 57 T CA -0.049 62.111 62.100 0.101 0.000 1.040 57 T CB 0.762 69.639 68.868 0.016 0.000 1.472 57 T HN 0.863 nan 8.240 nan 0.000 0.500 58 D N 1.203 121.642 120.400 0.065 0.000 2.689 58 D HA -0.106 4.539 4.640 0.010 0.000 0.237 58 D C -0.439 175.899 176.300 0.064 0.000 1.148 58 D CA 0.909 54.937 54.000 0.046 0.000 0.656 58 D CB -1.642 39.169 40.800 0.019 0.000 1.050 58 D HN 0.479 nan 8.370 nan 0.000 0.426 59 T N 1.194 115.808 114.554 0.101 0.000 2.752 59 T HA 0.295 4.651 4.350 0.010 0.000 0.295 59 T C 0.721 175.502 174.700 0.135 0.000 0.923 59 T CA -0.173 62.002 62.100 0.125 0.000 1.112 59 T CB 0.660 69.613 68.868 0.142 0.000 0.884 59 T HN 0.228 nan 8.240 nan 0.000 0.525 60 K N 1.846 122.334 120.400 0.147 0.000 2.507 60 K HA 0.603 4.929 4.320 0.010 0.000 0.251 60 K C -0.897 175.786 176.600 0.138 0.000 0.943 60 K CA -1.056 55.309 56.287 0.130 0.000 0.794 60 K CB 1.235 33.769 32.500 0.057 0.000 1.188 60 K HN 0.152 nan 8.250 nan 0.000 0.428 61 V N 3.932 123.901 119.914 0.092 0.000 2.814 61 V HA -0.055 4.071 4.120 0.010 0.000 0.307 61 V C 0.938 176.991 176.094 -0.069 0.000 1.089 61 V CA 0.465 62.691 62.300 -0.123 0.000 1.212 61 V CB -0.144 31.565 31.823 -0.190 0.000 0.912 61 V HN 0.934 nan 8.190 nan 0.000 0.497 62 I N 1.172 121.687 120.570 -0.093 0.000 3.597 62 I HA 0.790 4.965 4.170 0.010 0.000 0.323 62 I C 0.284 176.380 176.117 -0.035 0.000 1.535 62 I CA 0.065 61.356 61.300 -0.015 0.000 1.028 62 I CB 0.636 38.680 38.000 0.073 0.000 1.354 62 I HN 0.788 nan 8.210 nan 0.000 0.544 63 G N 0.922 109.664 108.800 -0.096 0.000 2.368 63 G HA2 0.195 4.161 3.960 0.010 0.000 0.302 63 G HA3 0.195 4.161 3.960 0.010 0.000 0.302 63 G C -2.348 172.479 174.900 -0.123 0.000 1.329 63 G CA -0.828 44.222 45.100 -0.084 0.000 0.935 63 G HN 0.310 nan 8.290 nan 0.000 0.590 64 N N -1.824 116.822 118.700 -0.089 0.000 2.525 64 N HA 0.802 5.547 4.740 0.010 0.000 0.270 64 N C -0.188 175.286 175.510 -0.060 0.000 1.321 64 N CA 0.259 53.258 53.050 -0.085 0.000 0.797 64 N CB 2.365 40.803 38.487 -0.082 0.000 1.529 64 N HN 1.179 nan 8.380 nan 0.000 0.491 65 G N -1.362 107.409 108.800 -0.047 0.000 2.690 65 G HA2 0.328 4.294 3.960 0.010 0.000 0.293 65 G HA3 0.328 4.294 3.960 0.010 0.000 0.293 65 G C 0.360 175.188 174.900 -0.119 0.000 1.399 65 G CA -0.437 44.633 45.100 -0.050 0.000 0.890 65 G HN 0.566 nan 8.290 nan 0.000 0.485 66 S N -0.285 115.244 115.700 -0.285 0.000 2.440 66 S HA -0.110 4.365 4.470 0.010 0.000 0.238 66 S C 1.545 175.859 174.600 -0.477 0.000 1.010 66 S CA 1.474 59.397 58.200 -0.463 0.000 0.972 66 S CB -0.379 62.385 63.200 -0.727 0.000 0.774 66 S HN 0.436 nan 8.310 nan 0.000 0.501 67 F N 1.686 121.649 119.950 0.023 0.000 2.582 67 F HA 0.507 5.042 4.527 0.014 0.000 0.290 67 F C 1.582 177.426 175.800 0.073 0.000 1.115 67 F CA 0.113 58.141 58.000 0.046 0.000 1.445 67 F CB 0.237 39.260 39.000 0.039 0.000 1.126 67 F HN 0.514 nan 8.300 nan 0.000 0.574 68 G N -0.401 108.516 108.800 0.194 0.000 2.441 68 G HA2 0.442 4.408 3.960 0.010 0.000 0.294 68 G HA3 0.442 4.408 3.960 0.010 0.000 0.294 68 G C -1.919 173.012 174.900 0.051 0.000 1.393 68 G CA -0.788 44.399 45.100 0.144 0.000 0.796 68 G HN -0.204 nan 8.290 nan 0.000 0.494 69 V N -0.565 119.354 119.914 0.008 0.000 2.863 69 V HA 0.661 4.787 4.120 0.010 0.000 0.307 69 V C 0.046 176.062 176.094 -0.130 0.000 1.061 69 V CA -0.571 61.644 62.300 -0.142 0.000 1.024 69 V CB 1.644 33.265 31.823 -0.336 0.000 1.049 69 V HN 0.623 nan 8.190 nan 0.000 0.471 70 V N 3.429 123.202 119.914 -0.236 0.000 2.444 70 V HA 0.505 4.631 4.120 0.010 0.000 0.294 70 V C -1.042 174.936 176.094 -0.193 0.000 1.022 70 V CA -0.660 61.587 62.300 -0.088 0.000 0.850 70 V CB 1.229 33.039 31.823 -0.021 0.000 0.992 70 V HN 0.743 nan 8.190 nan 0.000 0.426 71 Y N 1.966 122.273 120.300 0.011 0.000 2.587 71 Y HA 0.633 5.189 4.550 0.009 0.000 0.337 71 Y C 0.244 176.146 175.900 0.003 0.000 1.065 71 Y CA -0.819 57.285 58.100 0.007 0.000 1.126 71 Y CB 1.562 40.020 38.460 -0.003 0.000 1.279 71 Y HN 0.478 nan 8.280 nan 0.000 0.489 72 Q N 1.129 121.024 119.800 0.159 0.000 2.345 72 Q HA 0.842 5.188 4.340 0.010 0.000 0.268 72 Q C -1.636 174.361 176.000 -0.006 0.000 1.054 72 Q CA -0.840 54.976 55.803 0.022 0.000 0.835 72 Q CB 2.168 30.841 28.738 -0.107 0.000 1.339 72 Q HN 0.870 nan 8.270 nan 0.000 0.447 73 A N 2.879 125.660 122.820 -0.066 0.000 2.602 73 A HA 0.592 4.917 4.320 0.010 0.000 0.290 73 A C -1.867 175.697 177.584 -0.033 0.000 1.114 73 A CA -0.740 51.276 52.037 -0.036 0.000 0.683 73 A CB 1.935 20.859 19.000 -0.127 0.000 1.281 73 A HN 0.601 nan 8.150 nan 0.000 0.416 74 K N 1.518 121.938 120.400 0.034 0.000 2.323 74 K HA 0.582 4.908 4.320 0.010 0.000 0.259 74 K C -1.300 175.355 176.600 0.092 0.000 0.947 74 K CA -0.523 55.784 56.287 0.033 0.000 0.819 74 K CB 0.893 33.402 32.500 0.015 0.000 1.109 74 K HN 0.693 nan 8.250 nan 0.000 0.429 75 L N 4.872 126.146 121.223 0.084 0.000 2.418 75 L HA 0.033 4.379 4.340 0.010 0.000 0.274 75 L C 1.508 178.420 176.870 0.069 0.000 1.135 75 L CA -0.745 54.158 54.840 0.106 0.000 0.870 75 L CB 0.540 42.663 42.059 0.108 0.000 1.154 75 L HN 0.891 nan 8.230 nan 0.000 0.462 76 C N 1.828 121.162 119.300 0.056 0.000 2.401 76 C HA -0.184 4.282 4.460 0.010 0.000 0.276 76 C C 2.118 177.117 174.990 0.016 0.000 1.233 76 C CA 0.873 59.903 59.018 0.021 0.000 1.753 76 C CB -0.660 27.075 27.740 -0.009 0.000 2.029 76 C HN 0.924 nan 8.230 nan 0.000 0.478 77 D N 0.694 121.105 120.400 0.019 0.000 2.097 77 D HA -0.092 4.553 4.640 0.010 0.000 0.197 77 D C 2.365 178.680 176.300 0.026 0.000 0.984 77 D CA 1.984 55.994 54.000 0.018 0.000 0.826 77 D CB -0.147 40.664 40.800 0.018 0.000 0.973 77 D HN 0.627 nan 8.370 nan 0.000 0.460 78 S N -1.976 113.748 115.700 0.040 0.000 2.502 78 S HA 0.297 4.772 4.470 0.010 0.000 0.215 78 S C 1.870 176.490 174.600 0.034 0.000 1.009 78 S CA 0.559 58.782 58.200 0.039 0.000 0.908 78 S CB 0.717 63.948 63.200 0.051 0.000 0.801 78 S HN 0.317 nan 8.310 nan 0.000 0.505 79 G N 1.126 109.946 108.800 0.034 0.000 2.184 79 G HA2 -0.283 3.682 3.960 0.010 0.000 0.264 79 G HA3 -0.283 3.682 3.960 0.010 0.000 0.264 79 G C -0.161 174.756 174.900 0.028 0.000 0.975 79 G CA 0.367 45.482 45.100 0.026 0.000 0.642 79 G HN 0.621 nan 8.290 nan 0.000 0.536 80 E N -0.083 120.142 120.200 0.041 0.000 2.398 80 E HA 0.447 4.803 4.350 0.010 0.000 0.263 80 E C 0.716 177.340 176.600 0.040 0.000 1.046 80 E CA -0.236 56.192 56.400 0.046 0.000 0.908 80 E CB 0.623 30.358 29.700 0.059 0.000 0.963 80 E HN 0.359 nan 8.360 nan 0.000 0.431 81 L N 3.251 124.496 121.223 0.036 0.000 2.334 81 L HA 0.418 4.763 4.340 0.010 0.000 0.277 81 L C -0.072 176.848 176.870 0.083 0.000 1.075 81 L CA -0.642 54.191 54.840 -0.011 0.000 0.804 81 L CB 0.950 42.928 42.059 -0.134 0.000 1.174 81 L HN 0.347 nan 8.230 nan 0.000 0.438 82 V N -0.095 119.851 119.914 0.052 0.000 3.130 82 V HA 0.949 5.075 4.120 0.010 0.000 0.310 82 V C -0.656 175.516 176.094 0.130 0.000 1.158 82 V CA -0.834 61.540 62.300 0.123 0.000 1.029 82 V CB 1.847 33.718 31.823 0.079 0.000 1.057 82 V HN 0.789 nan 8.190 nan 0.000 0.436 83 A N 2.459 125.381 122.820 0.170 0.000 2.331 83 A HA 0.906 5.232 4.320 0.010 0.000 0.320 83 A C -0.673 176.971 177.584 0.099 0.000 1.138 83 A CA -0.688 51.451 52.037 0.169 0.000 0.790 83 A CB 0.872 19.991 19.000 0.199 0.000 1.206 83 A HN 0.922 nan 8.150 nan 0.000 0.470 84 I N 2.345 122.975 120.570 0.100 0.000 2.354 84 I HA 0.267 4.443 4.170 0.010 0.000 0.286 84 I C 0.172 176.365 176.117 0.127 0.000 1.007 84 I CA -0.358 60.985 61.300 0.071 0.000 1.167 84 I CB 1.579 39.579 38.000 0.001 0.000 1.320 84 I HN 0.685 nan 8.210 nan 0.000 0.458 85 K N 7.498 127.938 120.400 0.067 0.000 2.267 85 K HA 0.272 4.598 4.320 0.010 0.000 0.282 85 K C -0.441 176.189 176.600 0.050 0.000 1.078 85 K CA -0.514 55.816 56.287 0.071 0.000 0.903 85 K CB 0.747 33.278 32.500 0.052 0.000 1.111 85 K HN 0.438 nan 8.250 nan 0.000 0.475 86 K N 3.914 124.380 120.400 0.109 0.000 2.211 86 K HA 0.304 4.629 4.320 0.010 0.000 0.275 86 K C -1.408 175.292 176.600 0.167 0.000 1.024 86 K CA -0.711 55.638 56.287 0.103 0.000 0.887 86 K CB 1.308 33.886 32.500 0.130 0.000 1.084 86 K HN 0.341 nan 8.250 nan 0.000 0.463 87 V N 4.962 125.003 119.914 0.212 0.000 2.789 87 V HA 0.254 4.380 4.120 0.010 0.000 0.311 87 V C -0.714 175.572 176.094 0.320 0.000 1.073 87 V CA -1.131 61.323 62.300 0.257 0.000 0.921 87 V CB 1.834 33.733 31.823 0.126 0.000 1.009 87 V HN 0.708 nan 8.190 nan 0.000 0.426 88 L N 3.847 125.232 121.223 0.270 0.000 2.477 88 L HA 0.335 4.681 4.340 0.010 0.000 0.272 88 L C 0.023 176.887 176.870 -0.009 0.000 1.157 88 L CA 0.716 55.534 54.840 -0.036 0.000 0.889 88 L CB 0.703 42.751 42.059 -0.019 0.000 1.158 88 L HN 0.739 nan 8.230 nan 0.000 0.473 89 Q N 3.383 123.157 119.800 -0.042 0.000 2.293 89 Q HA 0.237 4.583 4.340 0.010 0.000 0.261 89 Q C -1.131 174.886 176.000 0.028 0.000 0.960 89 Q CA -0.466 55.360 55.803 0.039 0.000 0.882 89 Q CB 1.347 30.169 28.738 0.140 0.000 1.275 89 Q HN 0.541 nan 8.270 nan 0.000 0.445 90 D N 2.804 123.248 120.400 0.074 0.000 2.346 90 D HA -0.001 4.645 4.640 0.010 0.000 0.260 90 D C 0.646 176.994 176.300 0.080 0.000 1.252 90 D CA 0.137 54.210 54.000 0.121 0.000 0.895 90 D CB 0.779 41.742 40.800 0.271 0.000 1.097 90 D HN 0.670 nan 8.370 nan 0.000 0.489 91 K N 3.794 124.194 120.400 -0.000 0.000 2.089 91 K HA -0.185 4.140 4.320 0.010 0.000 0.210 91 K C 1.286 177.790 176.600 -0.160 0.000 1.048 91 K CA 0.826 57.068 56.287 -0.075 0.000 0.926 91 K CB 0.000 32.450 32.500 -0.084 0.000 0.714 91 K HN 0.139 nan 8.250 nan 0.000 0.448 92 R N 0.378 120.715 120.500 -0.271 0.000 2.339 92 R HA 0.166 4.512 4.340 0.010 0.000 0.199 92 R C -0.265 175.330 176.300 -1.175 0.000 1.018 92 R CA 0.472 56.139 56.100 -0.721 0.000 1.036 92 R CB -0.383 29.360 30.300 -0.929 0.000 0.899 92 R HN 0.239 nan 8.270 nan 0.000 0.473 93 F N -1.084 118.854 119.950 -0.020 0.000 2.626 93 F HA 0.359 4.889 4.527 0.006 0.000 0.311 93 F C 0.208 175.998 175.800 -0.016 0.000 1.088 93 F CA -1.470 56.520 58.000 -0.017 0.000 0.949 93 F CB 1.040 40.030 39.000 -0.017 0.000 1.322 93 F HN -0.462 nan 8.300 nan 0.000 0.461 94 K N 1.103 121.599 120.400 0.160 0.000 2.143 94 K HA 0.283 4.609 4.320 0.010 0.000 0.272 94 K C -0.727 175.906 176.600 0.055 0.000 1.001 94 K CA -0.599 55.737 56.287 0.081 0.000 0.915 94 K CB 0.834 33.360 32.500 0.043 0.000 1.047 94 K HN 0.610 nan 8.250 nan 0.000 0.458 95 N N 1.971 120.685 118.700 0.023 0.000 2.438 95 N HA -0.015 4.731 4.740 0.010 0.000 0.267 95 N C 0.871 176.345 175.510 -0.060 0.000 1.222 95 N CA 0.235 53.270 53.050 -0.025 0.000 0.930 95 N CB 0.495 38.956 38.487 -0.044 0.000 1.083 95 N HN 0.541 nan 8.380 nan 0.000 0.476 96 R N 2.919 123.381 120.500 -0.063 0.000 2.092 96 R HA -0.146 4.199 4.340 0.010 0.000 0.231 96 R C 1.552 177.805 176.300 -0.078 0.000 1.119 96 R CA 1.372 57.432 56.100 -0.066 0.000 0.970 96 R CB -0.008 30.256 30.300 -0.061 0.000 0.864 96 R HN 0.755 nan 8.270 nan 0.000 0.440 97 E N 0.305 120.454 120.200 -0.085 0.000 2.058 97 E HA -0.235 4.121 4.350 0.010 0.000 0.194 97 E C 1.990 178.527 176.600 -0.105 0.000 0.997 97 E CA 1.358 57.720 56.400 -0.063 0.000 0.801 97 E CB -0.085 29.576 29.700 -0.065 0.000 0.746 97 E HN 0.270 nan 8.360 nan 0.000 0.450 98 L N 1.126 122.260 121.223 -0.150 0.000 2.017 98 L HA -0.226 4.120 4.340 0.010 0.000 0.208 98 L C 2.225 178.951 176.870 -0.240 0.000 1.073 98 L CA 1.738 56.432 54.840 -0.243 0.000 0.745 98 L CB -0.476 41.379 42.059 -0.339 0.000 0.894 98 L HN 0.101 nan 8.230 nan 0.000 0.432 99 Q N -0.084 119.607 119.800 -0.182 0.000 2.096 99 Q HA -0.170 4.175 4.340 0.010 0.000 0.204 99 Q C 2.358 178.263 176.000 -0.158 0.000 0.982 99 Q CA 2.252 57.964 55.803 -0.151 0.000 0.850 99 Q CB -0.551 28.127 28.738 -0.100 0.000 0.901 99 Q HN 0.630 nan 8.270 nan 0.000 0.422 100 I N -0.234 120.242 120.570 -0.156 0.000 2.233 100 I HA -0.223 3.953 4.170 0.010 0.000 0.243 100 I C 2.137 178.083 176.117 -0.284 0.000 1.093 100 I CA 0.709 61.893 61.300 -0.192 0.000 1.380 100 I CB -0.198 37.722 38.000 -0.133 0.000 1.067 100 I HN 0.185 nan 8.210 nan 0.000 0.413 101 M N 0.143 119.571 119.600 -0.285 0.000 2.108 101 M HA -0.208 4.278 4.480 0.010 0.000 0.261 101 M C 2.348 178.515 176.300 -0.221 0.000 1.066 101 M CA 1.732 56.847 55.300 -0.308 0.000 1.107 101 M CB -1.203 31.270 32.600 -0.211 0.000 1.356 101 M HN 0.228 nan 8.290 nan 0.000 0.406 102 R N 0.933 121.320 120.500 -0.187 0.000 2.159 102 R HA -0.162 4.183 4.340 0.010 0.000 0.237 102 R C 1.979 178.204 176.300 -0.124 0.000 1.131 102 R CA 1.429 57.453 56.100 -0.127 0.000 0.982 102 R CB -0.366 29.863 30.300 -0.119 0.000 0.868 102 R HN 0.555 nan 8.270 nan 0.000 0.453 103 K N 0.087 120.376 120.400 -0.185 0.000 2.374 103 K HA 0.130 4.456 4.320 0.010 0.000 0.196 103 K C 0.232 176.691 176.600 -0.234 0.000 1.023 103 K CA 0.102 56.256 56.287 -0.222 0.000 1.103 103 K CB 0.332 32.644 32.500 -0.314 0.000 0.848 103 K HN 0.017 nan 8.250 nan 0.000 0.528 104 L N 2.031 123.147 121.223 -0.178 0.000 2.312 104 L HA 0.313 4.659 4.340 0.010 0.000 0.281 104 L C -0.915 175.965 176.870 0.016 0.000 1.070 104 L CA -0.627 54.203 54.840 -0.017 0.000 0.805 104 L CB 0.997 42.985 42.059 -0.119 0.000 1.174 104 L HN 0.108 nan 8.230 nan 0.000 0.434 105 D N 1.991 122.444 120.400 0.089 0.000 2.337 105 D HA 0.246 4.892 4.640 0.010 0.000 0.238 105 D C -1.202 174.965 176.300 -0.221 0.000 1.331 105 D CA -0.210 53.766 54.000 -0.039 0.000 0.967 105 D CB 0.569 41.378 40.800 0.014 0.000 1.382 105 D HN 0.459 nan 8.370 nan 0.000 0.549 106 H N 2.187 121.013 119.070 -0.407 0.000 2.974 106 H HA 0.196 4.758 4.556 0.010 0.000 0.366 106 H C 1.217 176.378 175.328 -0.278 0.000 1.155 106 H CA -0.529 55.209 56.048 -0.517 0.000 1.186 106 H CB 1.742 30.965 29.762 -0.898 0.000 1.799 106 H HN 0.481 nan 8.280 nan 0.000 0.541 107 C N 2.295 121.288 119.300 -0.513 0.000 2.422 107 C HA 0.077 4.543 4.460 0.010 0.000 0.286 107 C C 0.998 175.938 174.990 -0.082 0.000 1.412 107 C CA 0.211 59.065 59.018 -0.273 0.000 1.786 107 C CB -0.780 26.763 27.740 -0.328 0.000 1.835 107 C HN 0.529 nan 8.230 nan 0.000 0.533 108 N N 0.968 119.768 118.700 0.166 0.000 2.321 108 N HA 0.428 5.174 4.740 0.010 0.000 0.242 108 N C -0.456 175.120 175.510 0.110 0.000 1.141 108 N CA 0.221 53.359 53.050 0.147 0.000 0.864 108 N CB 0.496 39.078 38.487 0.157 0.000 1.100 108 N HN 0.612 nan 8.380 nan 0.000 0.510 109 I N 0.292 120.925 120.570 0.105 0.000 2.533 109 I HA 0.181 4.357 4.170 0.010 0.000 0.290 109 I C -0.015 176.145 176.117 0.072 0.000 1.056 109 I CA -1.014 60.355 61.300 0.115 0.000 1.057 109 I CB 3.036 41.106 38.000 0.116 0.000 1.240 109 I HN -0.297 nan 8.210 nan 0.000 0.423 110 V N 6.790 126.764 119.914 0.101 0.000 2.617 110 V HA 0.039 4.165 4.120 0.010 0.000 0.304 110 V C 0.570 176.681 176.094 0.028 0.000 1.040 110 V CA 0.321 62.654 62.300 0.054 0.000 1.149 110 V CB 0.703 32.568 31.823 0.069 0.000 0.914 110 V HN 0.738 nan 8.190 nan 0.000 0.487 111 R N 5.215 125.712 120.500 -0.004 0.000 2.340 111 R HA 0.349 4.695 4.340 0.010 0.000 0.300 111 R C -0.658 175.627 176.300 -0.026 0.000 1.069 111 R CA -0.777 55.305 56.100 -0.029 0.000 0.984 111 R CB 0.880 31.153 30.300 -0.045 0.000 1.003 111 R HN 0.680 nan 8.270 nan 0.000 0.459 112 L N 5.784 126.983 121.223 -0.041 0.000 2.283 112 L HA 0.227 4.573 4.340 0.010 0.000 0.287 112 L C 0.929 177.762 176.870 -0.061 0.000 1.073 112 L CA 0.385 55.212 54.840 -0.023 0.000 0.822 112 L CB 0.709 42.754 42.059 -0.024 0.000 1.186 112 L HN 0.729 nan 8.230 nan 0.000 0.436 113 R N 3.636 124.081 120.500 -0.091 0.000 2.055 113 R HA 0.104 4.450 4.340 0.010 0.000 0.226 113 R C -0.423 175.556 176.300 -0.535 0.000 1.135 113 R CA 1.191 57.095 56.100 -0.327 0.000 0.959 113 R CB 0.072 30.204 30.300 -0.280 0.000 0.854 113 R HN 0.553 nan 8.270 nan 0.000 0.431 114 Y N -1.715 118.655 120.300 0.116 0.000 2.689 114 Y HA 0.374 4.930 4.550 0.010 0.000 0.333 114 Y C -0.848 175.186 175.900 0.223 0.000 1.190 114 Y CA -1.637 56.539 58.100 0.127 0.000 1.063 114 Y CB 1.395 39.912 38.460 0.096 0.000 1.294 114 Y HN -0.048 nan 8.280 nan 0.000 0.466 115 F N 0.441 120.535 119.950 0.240 0.000 2.641 115 F HA 0.871 5.406 4.527 0.014 0.000 0.308 115 F C -1.743 174.102 175.800 0.074 0.000 1.105 115 F CA -1.716 56.291 58.000 0.012 0.000 0.964 115 F CB 1.726 40.665 39.000 -0.102 0.000 1.294 115 F HN 0.392 nan 8.300 nan 0.000 0.442 116 F N -0.177 119.721 119.950 -0.086 0.000 2.741 116 F HA 0.783 5.316 4.527 0.010 0.000 0.313 116 F C -2.438 173.185 175.800 -0.296 0.000 1.153 116 F CA -1.968 55.919 58.000 -0.189 0.000 0.931 116 F CB 1.189 40.146 39.000 -0.073 0.000 1.335 116 F HN 0.518 nan 8.300 nan 0.000 0.460 117 Y N 1.033 121.562 120.300 0.380 0.000 2.409 117 Y HA 0.698 5.253 4.550 0.007 0.000 0.339 117 Y C 0.007 176.120 175.900 0.355 0.000 1.033 117 Y CA -0.636 57.620 58.100 0.261 0.000 1.094 117 Y CB 2.272 40.845 38.460 0.189 0.000 1.210 117 Y HN 0.829 nan 8.280 nan 0.000 0.456 118 S N 0.097 116.057 115.700 0.433 0.000 2.569 118 S HA 0.719 5.195 4.470 0.010 0.000 0.280 118 S C -1.071 173.739 174.600 0.349 0.000 1.111 118 S CA -1.023 57.398 58.200 0.367 0.000 0.887 118 S CB 1.704 65.124 63.200 0.367 0.000 1.095 118 S HN 0.421 nan 8.310 nan 0.000 0.476 119 S N 0.648 116.510 115.700 0.270 0.000 2.541 119 S HA 0.685 5.160 4.470 0.010 0.000 0.283 119 S C 0.405 175.196 174.600 0.317 0.000 1.196 119 S CA -0.564 57.791 58.200 0.257 0.000 1.062 119 S CB 1.106 64.399 63.200 0.156 0.000 1.009 119 S HN 1.063 nan 8.310 nan 0.000 0.502 120 G N 1.593 110.636 108.800 0.405 0.000 2.571 120 G HA2 0.303 4.269 3.960 0.010 0.000 0.327 120 G HA3 0.303 4.269 3.960 0.010 0.000 0.327 120 G C 0.466 175.507 174.900 0.235 0.000 1.008 120 G CA -0.448 44.934 45.100 0.471 0.000 1.136 120 G HN 0.632 nan 8.290 nan 0.000 0.444 121 E N 1.337 121.632 120.200 0.158 0.000 2.253 121 E HA -0.211 4.145 4.350 0.010 0.000 0.202 121 E C 2.160 178.817 176.600 0.096 0.000 1.014 121 E CA 0.786 57.249 56.400 0.104 0.000 0.823 121 E CB 0.100 29.846 29.700 0.077 0.000 0.736 121 E HN 0.715 nan 8.360 nan 0.000 0.478 122 K N -0.138 120.333 120.400 0.118 0.000 2.362 122 K HA -0.159 4.167 4.320 0.010 0.000 0.202 122 K C 0.879 177.527 176.600 0.080 0.000 1.045 122 K CA 1.000 57.346 56.287 0.099 0.000 0.936 122 K CB 0.198 32.772 32.500 0.122 0.000 0.747 122 K HN -0.016 nan 8.250 nan 0.000 0.467 123 K N -1.345 119.104 120.400 0.082 0.000 2.743 123 K HA -0.012 4.314 4.320 0.010 0.000 0.293 123 K C -1.414 175.217 176.600 0.052 0.000 0.874 123 K CA 0.011 56.332 56.287 0.056 0.000 0.675 123 K CB 0.215 32.742 32.500 0.045 0.000 1.317 123 K HN -0.049 nan 8.250 nan 0.000 0.354 124 D N 1.873 122.292 120.400 0.031 0.000 2.434 124 D HA 0.033 4.679 4.640 0.010 0.000 0.232 124 D C -0.692 175.611 176.300 0.004 0.000 1.166 124 D CA 0.020 54.033 54.000 0.022 0.000 0.830 124 D CB -0.084 40.722 40.800 0.011 0.000 0.960 124 D HN 0.356 nan 8.370 nan 0.000 0.497 125 E N 0.343 120.544 120.200 0.002 0.000 2.344 125 E HA 0.328 4.684 4.350 0.010 0.000 0.270 125 E C -0.315 176.216 176.600 -0.114 0.000 1.021 125 E CA -0.549 55.798 56.400 -0.087 0.000 0.887 125 E CB 1.733 31.367 29.700 -0.110 0.000 0.997 125 E HN -0.130 nan 8.360 nan 0.000 0.429 126 V N 3.739 123.542 119.914 -0.185 0.000 2.459 126 V HA 0.251 4.377 4.120 0.010 0.000 0.295 126 V C -0.984 174.993 176.094 -0.195 0.000 1.029 126 V CA -0.773 61.483 62.300 -0.072 0.000 0.874 126 V CB 0.465 32.291 31.823 0.006 0.000 0.985 126 V HN 0.584 nan 8.190 nan 0.000 0.438 127 Y N 3.992 124.394 120.300 0.171 0.000 2.377 127 Y HA 0.624 5.180 4.550 0.009 0.000 0.339 127 Y C -0.098 175.876 175.900 0.123 0.000 1.011 127 Y CA -0.775 57.406 58.100 0.135 0.000 1.093 127 Y CB 1.889 40.405 38.460 0.093 0.000 1.201 127 Y HN 0.547 nan 8.280 nan 0.000 0.455 128 L N 4.781 126.112 121.223 0.181 0.000 2.275 128 L HA 0.450 4.796 4.340 0.010 0.000 0.288 128 L C -0.898 175.863 176.870 -0.181 0.000 1.046 128 L CA -0.311 54.476 54.840 -0.088 0.000 0.805 128 L CB 0.472 42.512 42.059 -0.032 0.000 1.193 128 L HN 0.581 nan 8.230 nan 0.000 0.426 129 N N 6.663 125.077 118.700 -0.478 0.000 2.476 129 N HA 0.352 5.098 4.740 0.010 0.000 0.257 129 N C -1.319 173.928 175.510 -0.439 0.000 0.970 129 N CA -0.445 52.241 53.050 -0.606 0.000 0.938 129 N CB 1.737 39.342 38.487 -1.471 0.000 1.144 129 N HN 0.565 nan 8.380 nan 0.000 0.500 130 L N 2.469 123.582 121.223 -0.183 0.000 2.257 130 L HA 0.392 4.738 4.340 0.010 0.000 0.290 130 L C -0.005 176.870 176.870 0.007 0.000 1.044 130 L CA -0.863 53.948 54.840 -0.048 0.000 0.810 130 L CB 1.211 43.256 42.059 -0.024 0.000 1.193 130 L HN 0.098 nan 8.230 nan 0.000 0.425 131 V N 5.785 125.754 119.914 0.092 0.000 2.334 131 V HA 0.356 4.482 4.120 0.010 0.000 0.267 131 V C 0.290 176.444 176.094 0.100 0.000 1.040 131 V CA -0.246 62.134 62.300 0.133 0.000 0.866 131 V CB 0.962 32.956 31.823 0.284 0.000 1.019 131 V HN 0.529 nan 8.190 nan 0.000 0.468 132 L N 2.807 124.076 121.223 0.078 0.000 2.313 132 L HA 0.652 4.997 4.340 0.010 0.000 0.268 132 L C 0.012 176.925 176.870 0.072 0.000 1.010 132 L CA -1.046 53.830 54.840 0.059 0.000 0.814 132 L CB 1.155 43.248 42.059 0.057 0.000 1.304 132 L HN 0.339 nan 8.230 nan 0.000 0.441 133 D N 0.156 120.585 120.400 0.048 0.000 2.443 133 D HA 0.028 4.674 4.640 0.010 0.000 0.239 133 D C -0.834 175.520 176.300 0.090 0.000 1.136 133 D CA 0.315 54.351 54.000 0.061 0.000 0.879 133 D CB 0.576 41.389 40.800 0.021 0.000 1.195 133 D HN 0.290 nan 8.370 nan 0.000 0.443 134 Y N 2.036 122.341 120.300 0.008 0.000 2.316 134 Y HA 0.376 4.932 4.550 0.010 0.000 0.331 134 Y C -0.779 175.122 175.900 0.001 0.000 1.083 134 Y CA -0.374 57.731 58.100 0.008 0.000 1.206 134 Y CB 0.681 39.148 38.460 0.011 0.000 1.195 134 Y HN 0.045 nan 8.280 nan 0.000 0.497 135 V N 9.199 128.663 119.914 -0.750 0.000 2.531 135 V HA 0.257 4.382 4.120 0.010 0.000 0.301 135 V C -1.652 173.942 176.094 -0.833 0.000 1.034 135 V CA -1.493 60.469 62.300 -0.563 0.000 0.865 135 V CB 1.606 33.255 31.823 -0.289 0.000 0.995 135 V HN 0.780 nan 8.190 nan 0.000 0.424 136 P HA -0.049 nan 4.420 nan 0.000 0.215 136 P C 0.271 177.470 177.300 -0.168 0.000 1.153 136 P CA 1.329 64.258 63.100 -0.284 0.000 0.853 136 P CB 0.782 32.455 31.700 -0.045 0.000 0.788 137 E N -0.837 119.265 120.200 -0.162 0.000 2.412 137 E HA 0.467 4.823 4.350 0.010 0.000 0.255 137 E C -0.016 176.507 176.600 -0.130 0.000 0.933 137 E CA -0.306 56.025 56.400 -0.115 0.000 0.823 137 E CB 1.759 31.396 29.700 -0.104 0.000 1.352 137 E HN 0.061 nan 8.360 nan 0.000 0.406 138 T N -3.665 110.834 114.554 -0.092 0.000 2.883 138 T HA 0.307 4.663 4.350 0.010 0.000 0.301 138 T C 0.859 175.508 174.700 -0.086 0.000 1.158 138 T CA -0.683 61.365 62.100 -0.088 0.000 1.007 138 T CB 0.967 69.828 68.868 -0.011 0.000 1.186 138 T HN 0.030 nan 8.240 nan 0.000 0.499 139 V N 1.025 120.867 119.914 -0.119 0.000 2.594 139 V HA -0.081 4.044 4.120 0.010 0.000 0.253 139 V C 1.992 178.098 176.094 0.021 0.000 1.069 139 V CA 1.880 64.115 62.300 -0.109 0.000 1.082 139 V CB -1.282 30.468 31.823 -0.120 0.000 0.680 139 V HN 0.895 nan 8.190 nan 0.000 0.469 140 Y N 1.295 121.559 120.300 -0.060 0.000 2.089 140 Y HA -0.270 4.286 4.550 0.010 0.000 0.282 140 Y C 2.765 178.678 175.900 0.023 0.000 1.139 140 Y CA 1.972 60.066 58.100 -0.010 0.000 1.123 140 Y CB -0.138 38.307 38.460 -0.025 0.000 0.980 140 Y HN 0.067 nan 8.280 nan 0.000 0.493 141 R N -0.517 119.989 120.500 0.010 0.000 2.073 141 R HA -0.154 4.192 4.340 0.010 0.000 0.234 141 R C 2.218 178.491 176.300 -0.045 0.000 1.134 141 R CA 1.676 57.738 56.100 -0.063 0.000 0.952 141 R CB -0.732 29.593 30.300 0.041 0.000 0.850 141 R HN 0.281 nan 8.270 nan 0.000 0.433 142 V N 0.984 120.899 119.914 0.000 0.000 2.295 142 V HA -0.272 3.854 4.120 0.010 0.000 0.246 142 V C 2.424 178.650 176.094 0.220 0.000 1.049 142 V CA 2.067 64.419 62.300 0.086 0.000 1.024 142 V CB -0.718 31.140 31.823 0.058 0.000 0.648 142 V HN 0.449 nan 8.190 nan 0.000 0.447 143 A N -0.383 122.506 122.820 0.115 0.000 1.933 143 A HA -0.270 4.056 4.320 0.010 0.000 0.218 143 A C 2.396 180.027 177.584 0.078 0.000 1.175 143 A CA 2.072 54.184 52.037 0.125 0.000 0.628 143 A CB -0.597 18.434 19.000 0.052 0.000 0.814 143 A HN 0.488 nan 8.150 nan 0.000 0.444 144 R N -1.317 119.135 120.500 -0.080 0.000 2.115 144 R HA -0.198 4.148 4.340 0.010 0.000 0.230 144 R C 2.117 178.400 176.300 -0.028 0.000 1.111 144 R CA 1.795 57.815 56.100 -0.134 0.000 0.976 144 R CB -0.417 29.688 30.300 -0.325 0.000 0.870 144 R HN 0.831 nan 8.270 nan 0.000 0.445 145 H N -0.868 118.163 119.070 -0.065 0.000 2.293 145 H HA -0.174 4.388 4.556 0.009 0.000 0.300 145 H C 1.457 176.704 175.328 -0.134 0.000 1.082 145 H CA 2.339 58.314 56.048 -0.122 0.000 1.308 145 H CB -0.394 29.251 29.762 -0.194 0.000 1.375 145 H HN 0.235 nan 8.280 nan 0.000 0.495 146 Y N -0.107 120.179 120.300 -0.024 0.000 2.274 146 Y HA -0.173 4.383 4.550 0.010 0.000 0.290 146 Y C 3.179 179.022 175.900 -0.095 0.000 1.145 146 Y CA 1.297 59.358 58.100 -0.065 0.000 1.203 146 Y CB -0.470 38.034 38.460 0.073 0.000 0.984 146 Y HN 0.252 nan 8.280 nan 0.000 0.533 147 S N -0.235 115.510 115.700 0.075 0.000 2.348 147 S HA -0.199 4.277 4.470 0.010 0.000 0.221 147 S C 2.129 176.708 174.600 -0.035 0.000 1.033 147 S CA 1.373 59.587 58.200 0.023 0.000 1.010 147 S CB -0.136 63.070 63.200 0.009 0.000 0.891 147 S HN 0.383 nan 8.310 nan 0.000 0.442 148 R N 0.746 121.194 120.500 -0.086 0.000 2.081 148 R HA 0.015 4.361 4.340 0.010 0.000 0.235 148 R C 2.200 178.420 176.300 -0.133 0.000 1.131 148 R CA 1.317 57.355 56.100 -0.103 0.000 0.960 148 R CB -0.403 29.826 30.300 -0.119 0.000 0.856 148 R HN 0.373 nan 8.270 nan 0.000 0.436 149 A N 1.250 123.931 122.820 -0.231 0.000 2.255 149 A HA -0.046 4.279 4.320 0.010 0.000 0.206 149 A C 0.063 177.586 177.584 -0.101 0.000 1.193 149 A CA 0.347 52.253 52.037 -0.218 0.000 0.794 149 A CB -0.347 18.413 19.000 -0.399 0.000 0.794 149 A HN 0.328 nan 8.150 nan 0.000 0.481 150 K N -0.990 119.375 120.400 -0.058 0.000 3.035 150 K HA -0.184 4.142 4.320 0.010 0.000 0.262 150 K C -0.441 176.172 176.600 0.022 0.000 1.024 150 K CA 0.871 57.152 56.287 -0.010 0.000 0.748 150 K CB -1.390 31.102 32.500 -0.012 0.000 1.247 150 K HN 0.558 nan 8.250 nan 0.000 0.482 151 Q N 0.185 120.017 119.800 0.054 0.000 2.351 151 Q HA 0.375 4.720 4.340 0.010 0.000 0.273 151 Q C -0.176 175.947 176.000 0.206 0.000 1.077 151 Q CA -0.348 55.538 55.803 0.139 0.000 0.843 151 Q CB 2.162 31.013 28.738 0.188 0.000 1.367 151 Q HN 0.118 nan 8.270 nan 0.000 0.449 152 T N 1.546 116.199 114.554 0.166 0.000 2.875 152 T HA 0.337 4.692 4.350 0.010 0.000 0.284 152 T C -0.118 174.554 174.700 -0.047 0.000 0.995 152 T CA -0.568 61.577 62.100 0.075 0.000 1.060 152 T CB 0.525 69.417 68.868 0.039 0.000 0.967 152 T HN 0.343 nan 8.240 nan 0.000 0.476 153 L N 5.945 127.010 121.223 -0.264 0.000 2.418 153 L HA 0.341 4.687 4.340 0.010 0.000 0.274 153 L C -2.328 174.403 176.870 -0.231 0.000 1.135 153 L CA -1.499 52.950 54.840 -0.652 0.000 0.870 153 L CB -0.137 41.620 42.059 -0.502 0.000 1.154 153 L HN 0.354 nan 8.230 nan 0.000 0.462 154 P HA -0.073 nan 4.420 nan 0.000 0.261 154 P C 0.930 178.192 177.300 -0.062 0.000 1.173 154 P CA -0.028 63.058 63.100 -0.023 0.000 0.760 154 P CB 0.467 32.191 31.700 0.040 0.000 0.783 155 V N 3.809 123.681 119.914 -0.070 0.000 2.568 155 V HA -0.240 3.886 4.120 0.010 0.000 0.253 155 V C 2.073 178.074 176.094 -0.154 0.000 1.072 155 V CA 1.479 63.746 62.300 -0.055 0.000 1.084 155 V CB -1.034 30.778 31.823 -0.019 0.000 0.676 155 V HN 0.576 nan 8.190 nan 0.000 0.469 156 I N -0.163 120.249 120.570 -0.265 0.000 2.286 156 I HA -0.229 3.947 4.170 0.010 0.000 0.248 156 I C 2.161 178.017 176.117 -0.435 0.000 1.115 156 I CA 1.684 62.755 61.300 -0.381 0.000 1.392 156 I CB -0.515 37.194 38.000 -0.484 0.000 1.065 156 I HN 0.370 nan 8.210 nan 0.000 0.418 157 Y N -0.947 119.161 120.300 -0.320 0.000 2.314 157 Y HA -0.109 4.447 4.550 0.009 0.000 0.293 157 Y C 2.497 178.040 175.900 -0.593 0.000 1.129 157 Y CA 1.090 58.809 58.100 -0.635 0.000 1.201 157 Y CB -0.462 37.601 38.460 -0.661 0.000 0.999 157 Y HN -0.038 nan 8.280 nan 0.000 0.541 158 V N 0.409 120.268 119.914 -0.092 0.000 2.407 158 V HA -0.307 3.819 4.120 0.010 0.000 0.248 158 V C 2.000 178.225 176.094 0.217 0.000 1.055 158 V CA 1.874 64.229 62.300 0.091 0.000 1.049 158 V CB -0.499 31.423 31.823 0.165 0.000 0.662 158 V HN 0.376 nan 8.190 nan 0.000 0.455 159 K N -0.210 120.229 120.400 0.066 0.000 2.001 159 K HA -0.065 4.261 4.320 0.010 0.000 0.208 159 K C 2.159 178.902 176.600 0.240 0.000 1.048 159 K CA 1.264 57.619 56.287 0.113 0.000 0.932 159 K CB -0.325 32.001 32.500 -0.290 0.000 0.715 159 K HN 0.302 nan 8.250 nan 0.000 0.437 160 L N 0.096 121.315 121.223 -0.007 0.000 1.989 160 L HA -0.240 4.106 4.340 0.010 0.000 0.211 160 L C 2.494 179.484 176.870 0.201 0.000 1.071 160 L CA 1.336 56.181 54.840 0.008 0.000 0.749 160 L CB -0.497 41.493 42.059 -0.115 0.000 0.890 160 L HN 0.198 nan 8.230 nan 0.000 0.431 161 Y N -1.296 119.090 120.300 0.142 0.000 2.163 161 Y HA -0.205 4.350 4.550 0.009 0.000 0.288 161 Y C 2.598 178.534 175.900 0.061 0.000 1.136 161 Y CA 0.715 58.865 58.100 0.084 0.000 1.147 161 Y CB -0.719 37.781 38.460 0.066 0.000 0.987 161 Y HN 0.134 nan 8.280 nan 0.000 0.509 162 M N -1.503 118.290 119.600 0.322 0.000 2.175 162 M HA -0.215 4.271 4.480 0.010 0.000 0.264 162 M C 2.181 178.564 176.300 0.139 0.000 1.063 162 M CA 1.269 56.707 55.300 0.229 0.000 1.119 162 M CB -1.592 31.334 32.600 0.543 0.000 1.377 162 M HN 0.384 nan 8.290 nan 0.000 0.415 163 Y N 1.525 121.785 120.300 -0.066 0.000 2.181 163 Y HA -0.249 4.309 4.550 0.012 0.000 0.288 163 Y C 2.361 178.168 175.900 -0.156 0.000 1.146 163 Y CA 1.918 59.733 58.100 -0.476 0.000 1.164 163 Y CB -0.232 37.874 38.460 -0.590 0.000 0.982 163 Y HN 0.316 nan 8.280 nan 0.000 0.515 164 Q N -0.486 119.355 119.800 0.069 0.000 2.167 164 Q HA -0.160 4.186 4.340 0.010 0.000 0.202 164 Q C 2.154 178.094 176.000 -0.100 0.000 0.970 164 Q CA 1.445 57.248 55.803 -0.001 0.000 0.855 164 Q CB -0.257 28.533 28.738 0.087 0.000 0.911 164 Q HN 0.526 nan 8.270 nan 0.000 0.438 165 L N -0.291 120.841 121.223 -0.152 0.000 2.056 165 L HA -0.098 4.247 4.340 0.010 0.000 0.207 165 L C 1.784 178.478 176.870 -0.293 0.000 1.078 165 L CA 1.670 56.352 54.840 -0.264 0.000 0.749 165 L CB -0.537 41.293 42.059 -0.382 0.000 0.901 165 L HN 0.105 nan 8.230 nan 0.000 0.433 166 F N -0.228 119.626 119.950 -0.160 0.000 2.171 166 F HA -0.163 4.369 4.527 0.007 0.000 0.300 166 F C 2.632 178.305 175.800 -0.211 0.000 1.090 166 F CA 1.083 58.977 58.000 -0.176 0.000 1.293 166 F CB -0.233 38.656 39.000 -0.185 0.000 1.013 166 F HN 0.027 nan 8.300 nan 0.000 0.486 167 R N 0.106 120.536 120.500 -0.118 0.000 2.075 167 R HA -0.148 4.198 4.340 0.010 0.000 0.232 167 R C 2.524 178.709 176.300 -0.190 0.000 1.126 167 R CA 1.660 57.694 56.100 -0.109 0.000 0.963 167 R CB -0.636 29.567 30.300 -0.161 0.000 0.858 167 R HN 0.336 nan 8.270 nan 0.000 0.435 168 S N 0.827 116.384 115.700 -0.238 0.000 2.382 168 S HA -0.088 4.388 4.470 0.010 0.000 0.228 168 S C 2.069 176.575 174.600 -0.156 0.000 1.027 168 S CA 0.870 58.881 58.200 -0.316 0.000 0.991 168 S CB -0.383 62.724 63.200 -0.156 0.000 0.823 168 S HN 0.226 nan 8.310 nan 0.000 0.469 169 L N 1.146 122.267 121.223 -0.170 0.000 2.109 169 L HA 0.063 4.409 4.340 0.010 0.000 0.207 169 L C 3.232 179.899 176.870 -0.338 0.000 1.086 169 L CA 1.009 55.650 54.840 -0.331 0.000 0.760 169 L CB -0.901 40.966 42.059 -0.321 0.000 0.910 169 L HN 0.470 nan 8.230 nan 0.000 0.437 170 A N -0.424 122.340 122.820 -0.093 0.000 1.902 170 A HA -0.289 4.036 4.320 0.010 0.000 0.217 170 A C 2.185 179.798 177.584 0.049 0.000 1.181 170 A CA 1.590 53.640 52.037 0.021 0.000 0.623 170 A CB -0.869 18.187 19.000 0.094 0.000 0.818 170 A HN 0.458 nan 8.150 nan 0.000 0.443 171 Y N 1.275 121.519 120.300 -0.094 0.000 2.089 171 Y HA -0.236 4.328 4.550 0.023 0.000 0.282 171 Y C 2.230 178.189 175.900 0.097 0.000 1.139 171 Y CA 2.299 60.375 58.100 -0.041 0.000 1.123 171 Y CB -0.305 38.026 38.460 -0.215 0.000 0.980 171 Y HN 0.409 nan 8.280 nan 0.000 0.493 172 I N -2.155 118.492 120.570 0.129 0.000 2.286 172 I HA -0.292 3.883 4.170 0.010 0.000 0.248 172 I C 1.929 178.196 176.117 0.250 0.000 1.115 172 I CA 2.010 63.432 61.300 0.204 0.000 1.392 172 I CB -1.014 37.176 38.000 0.316 0.000 1.065 172 I HN 0.301 nan 8.210 nan 0.000 0.418 173 H N 1.395 120.508 119.070 0.072 0.000 2.491 173 H HA -0.086 4.476 4.556 0.010 0.000 0.290 173 H C 2.542 177.845 175.328 -0.043 0.000 1.050 173 H CA 1.055 57.130 56.048 0.046 0.000 1.309 173 H CB 0.122 29.921 29.762 0.062 0.000 1.392 173 H HN 0.587 nan 8.280 nan 0.000 0.554 174 S N 0.271 115.940 115.700 -0.051 0.000 2.515 174 S HA -0.098 4.378 4.470 0.010 0.000 0.231 174 S C 1.182 175.524 174.600 -0.430 0.000 0.987 174 S CA 0.634 58.670 58.200 -0.273 0.000 0.936 174 S CB -0.287 62.658 63.200 -0.423 0.000 0.766 174 S HN 0.221 nan 8.310 nan 0.000 0.528 175 F N 1.608 121.506 119.950 -0.087 0.000 2.664 175 F HA 0.461 4.978 4.527 -0.016 0.000 0.303 175 F C 1.886 177.664 175.800 -0.036 0.000 1.092 175 F CA -0.306 57.641 58.000 -0.087 0.000 1.305 175 F CB 0.106 39.020 39.000 -0.143 0.000 1.054 175 F HN 0.352 nan 8.300 nan 0.000 0.565 176 G N 1.062 109.925 108.800 0.105 0.000 2.162 176 G HA2 -0.310 3.656 3.960 0.010 0.000 0.260 176 G HA3 -0.310 3.656 3.960 0.010 0.000 0.260 176 G C 0.282 175.236 174.900 0.089 0.000 0.976 176 G CA -0.078 45.062 45.100 0.066 0.000 0.655 176 G HN 0.306 nan 8.290 nan 0.000 0.533 177 I N 0.709 121.378 120.570 0.165 0.000 2.342 177 I HA 0.397 4.573 4.170 0.010 0.000 0.291 177 I C 0.731 177.008 176.117 0.268 0.000 1.010 177 I CA -0.707 60.703 61.300 0.184 0.000 1.308 177 I CB 1.362 39.476 38.000 0.190 0.000 1.400 177 I HN 0.207 nan 8.210 nan 0.000 0.488 178 C N 6.293 125.715 119.300 0.205 0.000 2.329 178 C HA 0.288 4.753 4.460 0.010 0.000 0.329 178 C C 1.597 176.743 174.990 0.258 0.000 1.275 178 C CA -0.341 58.827 59.018 0.249 0.000 1.726 178 C CB 0.265 28.098 27.740 0.155 0.000 2.291 178 C HN 0.957 nan 8.230 nan 0.000 0.514 179 H N 3.304 122.495 119.070 0.202 0.000 2.357 179 H HA 0.049 4.611 4.556 0.010 0.000 0.301 179 H C 1.595 176.938 175.328 0.024 0.000 1.082 179 H CA 2.271 58.358 56.048 0.066 0.000 1.342 179 H CB 0.072 29.807 29.762 -0.045 0.000 1.389 179 H HN 0.824 nan 8.280 nan 0.000 0.511 180 R N -0.947 119.686 120.500 0.221 0.000 3.994 180 R HA -0.194 4.152 4.340 0.010 0.000 0.403 180 R C -0.634 175.747 176.300 0.136 0.000 1.126 180 R CA 1.060 57.234 56.100 0.123 0.000 1.143 180 R CB -1.975 28.358 30.300 0.054 0.000 1.695 180 R HN 0.471 nan 8.270 nan 0.000 0.555 181 D N 0.156 120.759 120.400 0.338 0.000 3.216 181 D HA 0.183 4.829 4.640 0.010 0.000 0.348 181 D C -0.498 175.870 176.300 0.112 0.000 1.407 181 D CA -0.300 53.830 54.000 0.217 0.000 0.744 181 D CB 0.334 41.214 40.800 0.133 0.000 1.264 181 D HN 0.030 nan 8.370 nan 0.000 0.543 182 I N 2.540 123.099 120.570 -0.017 0.000 2.452 182 I HA 0.201 4.377 4.170 0.010 0.000 0.287 182 I C 0.604 176.547 176.117 -0.290 0.000 1.079 182 I CA 0.367 61.512 61.300 -0.257 0.000 1.387 182 I CB 0.016 37.904 38.000 -0.187 0.000 1.404 182 I HN 0.237 nan 8.210 nan 0.000 0.522 183 K N 6.222 126.370 120.400 -0.420 0.000 2.597 183 K HA 0.469 4.795 4.320 0.010 0.000 0.282 183 K C -2.907 173.425 176.600 -0.445 0.000 0.975 183 K CA -1.311 54.552 56.287 -0.706 0.000 0.867 183 K CB 1.374 33.473 32.500 -0.669 0.000 1.465 183 K HN -0.099 nan 8.250 nan 0.000 0.417 184 P HA -0.219 nan 4.420 nan 0.000 0.217 184 P C 0.784 178.036 177.300 -0.080 0.000 1.151 184 P CA 1.491 64.519 63.100 -0.121 0.000 0.849 184 P CB 0.151 31.901 31.700 0.083 0.000 0.787 185 Q N -1.578 118.137 119.800 -0.143 0.000 2.297 185 Q HA -0.046 4.300 4.340 0.010 0.000 0.204 185 Q C 0.976 176.890 176.000 -0.144 0.000 0.962 185 Q CA 0.732 56.439 55.803 -0.160 0.000 0.879 185 Q CB -0.364 28.202 28.738 -0.287 0.000 0.947 185 Q HN 0.279 nan 8.270 nan 0.000 0.462 186 N N -0.075 118.522 118.700 -0.172 0.000 2.268 186 N HA 0.131 4.876 4.740 0.010 0.000 0.204 186 N C -0.803 174.594 175.510 -0.187 0.000 1.124 186 N CA 0.299 53.251 53.050 -0.163 0.000 0.838 186 N CB 0.640 39.025 38.487 -0.170 0.000 0.994 186 N HN 0.152 nan 8.380 nan 0.000 0.489 187 L N 1.555 122.672 121.223 -0.178 0.000 2.337 187 L HA 0.430 4.776 4.340 0.010 0.000 0.269 187 L C -0.179 176.586 176.870 -0.174 0.000 1.018 187 L CA -0.467 54.262 54.840 -0.185 0.000 0.876 187 L CB 1.145 43.083 42.059 -0.201 0.000 1.236 187 L HN -0.210 nan 8.230 nan 0.000 0.436 188 L N 4.108 125.238 121.223 -0.156 0.000 2.417 188 L HA 0.480 4.826 4.340 0.010 0.000 0.268 188 L C -0.260 176.490 176.870 -0.200 0.000 1.158 188 L CA -0.228 54.514 54.840 -0.163 0.000 0.819 188 L CB 0.897 42.870 42.059 -0.143 0.000 1.112 188 L HN 0.465 nan 8.230 nan 0.000 0.458 189 L N 1.899 122.994 121.223 -0.214 0.000 2.422 189 L HA 0.405 4.751 4.340 0.010 0.000 0.264 189 L C -1.008 175.766 176.870 -0.160 0.000 0.984 189 L CA -0.573 54.127 54.840 -0.234 0.000 0.819 189 L CB 2.507 44.355 42.059 -0.352 0.000 1.330 189 L HN 0.496 nan 8.230 nan 0.000 0.410 190 D N 3.979 124.317 120.400 -0.105 0.000 2.472 190 D HA 0.259 4.905 4.640 0.010 0.000 0.234 190 D C -1.702 174.589 176.300 -0.015 0.000 1.088 190 D CA -2.054 51.911 54.000 -0.058 0.000 0.882 190 D CB 1.749 42.528 40.800 -0.035 0.000 1.037 190 D HN 0.137 nan 8.370 nan 0.000 0.520 191 P HA -0.164 nan 4.420 nan 0.000 0.217 191 P C 0.672 178.000 177.300 0.045 0.000 1.151 191 P CA 1.009 64.111 63.100 0.003 0.000 0.849 191 P CB 0.628 32.305 31.700 -0.040 0.000 0.787 192 D N -0.632 119.788 120.400 0.034 0.000 2.117 192 D HA -0.093 4.553 4.640 0.010 0.000 0.198 192 D C 2.000 178.338 176.300 0.063 0.000 0.982 192 D CA 2.108 56.136 54.000 0.046 0.000 0.828 192 D CB -0.846 39.973 40.800 0.031 0.000 0.967 192 D HN 0.322 nan 8.370 nan 0.000 0.464 193 T N -2.883 111.704 114.554 0.055 0.000 3.044 193 T HA 0.449 4.805 4.350 0.010 0.000 0.250 193 T C 1.274 176.027 174.700 0.089 0.000 1.081 193 T CA 0.700 62.833 62.100 0.055 0.000 1.040 193 T CB 0.367 69.252 68.868 0.028 0.000 0.962 193 T HN 0.163 nan 8.240 nan 0.000 0.506 194 A N 0.068 122.972 122.820 0.140 0.000 2.887 194 A HA -0.087 4.238 4.320 0.010 0.000 0.257 194 A C 0.363 178.080 177.584 0.222 0.000 1.372 194 A CA 0.618 52.814 52.037 0.264 0.000 0.879 194 A CB -2.648 16.511 19.000 0.265 0.000 1.082 194 A HN 0.622 nan 8.150 nan 0.000 0.703 195 V N 0.249 120.222 119.914 0.097 0.000 2.530 195 V HA 0.537 4.662 4.120 0.010 0.000 0.282 195 V C 0.538 176.630 176.094 -0.004 0.000 1.048 195 V CA 0.476 62.801 62.300 0.042 0.000 0.997 195 V CB 1.535 33.356 31.823 -0.003 0.000 0.987 195 V HN 0.668 nan 8.190 nan 0.000 0.477 196 L N 5.829 127.050 121.223 -0.004 0.000 2.329 196 L HA 0.638 4.984 4.340 0.010 0.000 0.279 196 L C -0.410 176.425 176.870 -0.059 0.000 1.014 196 L CA -0.385 54.407 54.840 -0.080 0.000 0.814 196 L CB 1.353 43.374 42.059 -0.064 0.000 1.257 196 L HN 0.568 nan 8.230 nan 0.000 0.424 197 K N 5.294 125.645 120.400 -0.081 0.000 2.507 197 K HA 0.350 4.676 4.320 0.010 0.000 0.252 197 K C -1.315 175.258 176.600 -0.046 0.000 0.943 197 K CA -0.837 55.426 56.287 -0.041 0.000 0.808 197 K CB 2.238 34.717 32.500 -0.035 0.000 1.142 197 K HN 0.427 nan 8.250 nan 0.000 0.426 198 L N 4.132 125.345 121.223 -0.016 0.000 2.453 198 L HA 0.214 4.560 4.340 0.010 0.000 0.272 198 L C -0.217 176.689 176.870 0.061 0.000 1.182 198 L CA 0.315 55.129 54.840 -0.044 0.000 0.858 198 L CB 0.222 42.264 42.059 -0.028 0.000 1.120 198 L HN 0.914 nan 8.230 nan 0.000 0.474 199 C N 2.132 121.408 119.300 -0.039 0.000 3.307 199 C HA 0.723 5.188 4.460 0.010 0.000 0.350 199 C C -0.269 174.671 174.990 -0.082 0.000 1.549 199 C CA -0.555 58.489 59.018 0.042 0.000 1.396 199 C CB 1.237 28.992 27.740 0.025 0.000 1.970 199 C HN 0.993 nan 8.230 nan 0.000 0.441 200 D N -0.345 120.057 120.400 0.002 0.000 3.729 200 D HA -0.165 4.481 4.640 0.010 0.000 0.242 200 D C -0.610 175.504 176.300 -0.311 0.000 1.091 200 D CA 0.449 54.417 54.000 -0.053 0.000 1.096 200 D CB -1.191 39.590 40.800 -0.031 0.000 0.901 200 D HN 0.604 nan 8.370 nan 0.000 0.416 201 F N 0.461 120.358 119.950 -0.089 0.000 2.713 201 F HA 0.365 4.896 4.527 0.008 0.000 0.294 201 F C 2.256 177.938 175.800 -0.197 0.000 1.152 201 F CA 0.209 58.087 58.000 -0.204 0.000 1.385 201 F CB 0.549 39.481 39.000 -0.114 0.000 0.981 201 F HN 0.372 nan 8.300 nan 0.000 0.514 202 G N -0.749 107.993 108.800 -0.096 0.000 2.509 202 G HA2 -0.164 3.802 3.960 0.010 0.000 0.218 202 G HA3 -0.164 3.802 3.960 0.010 0.000 0.218 202 G C 1.549 176.364 174.900 -0.142 0.000 1.124 202 G CA 0.888 45.913 45.100 -0.126 0.000 0.776 202 G HN 0.346 nan 8.290 nan 0.000 0.547 203 S N -0.243 115.361 115.700 -0.159 0.000 2.559 203 S HA 0.545 5.020 4.470 0.010 0.000 0.226 203 S C 1.178 175.710 174.600 -0.112 0.000 1.000 203 S CA 0.002 58.135 58.200 -0.112 0.000 0.948 203 S CB 0.611 63.764 63.200 -0.078 0.000 0.870 203 S HN 0.593 nan 8.310 nan 0.000 0.497 204 A N 2.211 124.945 122.820 -0.144 0.000 2.483 204 A HA 0.540 4.866 4.320 0.010 0.000 0.238 204 A C 0.214 177.808 177.584 0.017 0.000 1.070 204 A CA 0.291 52.308 52.037 -0.032 0.000 0.770 204 A CB 0.209 19.282 19.000 0.122 0.000 1.008 204 A HN 0.335 nan 8.150 nan 0.000 0.497 205 K N 0.725 121.155 120.400 0.050 0.000 2.557 205 K HA 0.312 4.638 4.320 0.010 0.000 0.261 205 K C -0.924 175.703 176.600 0.044 0.000 0.932 205 K CA -0.481 55.825 56.287 0.031 0.000 0.829 205 K CB 1.351 33.859 32.500 0.014 0.000 1.358 205 K HN 0.840 nan 8.250 nan 0.000 0.430 206 Q N 4.700 124.515 119.800 0.025 0.000 2.293 206 Q HA 0.245 4.591 4.340 0.010 0.000 0.263 206 Q C -1.182 174.818 176.000 -0.000 0.000 1.002 206 Q CA -0.242 55.577 55.803 0.026 0.000 0.910 206 Q CB 0.601 29.350 28.738 0.018 0.000 1.185 206 Q HN 0.485 nan 8.270 nan 0.000 0.401 207 L N 4.790 126.009 121.223 -0.007 0.000 2.276 207 L HA 0.427 4.773 4.340 0.010 0.000 0.286 207 L C -0.784 176.057 176.870 -0.049 0.000 1.061 207 L CA -1.028 53.782 54.840 -0.049 0.000 0.807 207 L CB 1.345 43.367 42.059 -0.061 0.000 1.177 207 L HN 0.503 nan 8.230 nan 0.000 0.429 208 V N 3.386 123.263 119.914 -0.062 0.000 2.357 208 V HA 0.292 4.418 4.120 0.010 0.000 0.284 208 V C 0.328 176.385 176.094 -0.062 0.000 1.018 208 V CA -0.872 61.399 62.300 -0.049 0.000 0.841 208 V CB 1.375 33.175 31.823 -0.038 0.000 0.991 208 V HN 0.693 nan 8.190 nan 0.000 0.437 209 R N 3.944 124.414 120.500 -0.051 0.000 2.481 209 R HA 0.260 4.606 4.340 0.010 0.000 0.291 209 R C 1.289 177.560 176.300 -0.049 0.000 0.934 209 R CA 1.649 57.719 56.100 -0.051 0.000 1.116 209 R CB -0.448 29.832 30.300 -0.034 0.000 0.895 209 R HN 1.273 nan 8.270 nan 0.000 0.410 210 G N 2.654 111.420 108.800 -0.057 0.000 2.217 210 G HA2 -0.281 3.685 3.960 0.010 0.000 0.246 210 G HA3 -0.281 3.685 3.960 0.010 0.000 0.246 210 G C -0.261 174.606 174.900 -0.056 0.000 0.990 210 G CA 0.296 45.367 45.100 -0.048 0.000 0.627 210 G HN 0.614 nan 8.290 nan 0.000 0.522 211 E N 2.324 122.481 120.200 -0.072 0.000 2.174 211 E HA 0.431 4.787 4.350 0.010 0.000 0.282 211 E C -2.093 174.440 176.600 -0.112 0.000 0.992 211 E CA -1.745 54.610 56.400 -0.075 0.000 0.803 211 E CB 1.669 31.328 29.700 -0.069 0.000 1.090 211 E HN 0.262 nan 8.360 nan 0.000 0.396 212 P HA 0.116 nan 4.420 nan 0.000 0.274 212 P C -0.869 176.344 177.300 -0.145 0.000 1.231 212 P CA -0.304 62.726 63.100 -0.117 0.000 0.790 212 P CB 0.957 32.621 31.700 -0.059 0.000 0.951 213 N N -0.180 118.395 118.700 -0.209 0.000 2.284 213 N HA 0.264 5.009 4.740 0.010 0.000 0.289 213 N C -0.717 174.758 175.510 -0.058 0.000 1.179 213 N CA -0.624 52.316 53.050 -0.183 0.000 0.774 213 N CB 2.504 40.779 38.487 -0.354 0.000 1.548 213 N HN 0.224 nan 8.380 nan 0.000 0.473 214 V N -0.125 119.742 119.914 -0.078 0.000 2.655 214 V HA 0.144 4.270 4.120 0.010 0.000 0.300 214 V C 1.353 177.392 176.094 -0.091 0.000 1.044 214 V CA -0.005 62.162 62.300 -0.222 0.000 1.095 214 V CB 0.816 32.167 31.823 -0.787 0.000 0.952 214 V HN 0.841 nan 8.190 nan 0.000 0.485 215 S N 2.633 118.309 115.700 -0.039 0.000 2.575 215 S HA 0.044 4.520 4.470 0.010 0.000 0.215 215 S C 0.967 175.552 174.600 -0.026 0.000 0.966 215 S CA 0.412 58.623 58.200 0.018 0.000 0.911 215 S CB -0.713 62.544 63.200 0.096 0.000 0.780 215 S HN 1.143 nan 8.310 nan 0.000 0.514 216 Y N 1.252 121.583 120.300 0.052 0.000 2.495 216 Y HA 0.599 5.157 4.550 0.014 0.000 0.293 216 Y C 0.122 176.037 175.900 0.025 0.000 1.186 216 Y CA -2.092 56.027 58.100 0.032 0.000 1.266 216 Y CB -1.217 37.269 38.460 0.044 0.000 1.101 216 Y HN 0.228 nan 8.280 nan 0.000 0.517 217 I N -1.872 118.661 120.570 -0.063 0.000 3.078 217 I HA 0.544 4.719 4.170 0.010 0.000 0.318 217 I C 0.526 176.645 176.117 0.003 0.000 1.016 217 I CA -1.837 59.458 61.300 -0.009 0.000 1.130 217 I CB 0.389 38.356 38.000 -0.056 0.000 1.397 217 I HN 0.162 nan 8.210 nan 0.000 0.570 218 C N 1.564 120.886 119.300 0.036 0.000 0.169 218 C HA -0.092 4.373 4.460 0.010 0.000 0.017 218 C C 0.470 175.515 174.990 0.091 0.000 0.171 218 C CA 0.000 59.057 59.018 0.064 0.000 0.502 218 C CB -2.077 25.686 27.740 0.038 0.000 3.212 218 C HN 1.059 nan 8.230 nan 0.000 1.118 219 S N 5.290 121.065 115.700 0.126 0.000 2.576 219 S HA 0.444 4.920 4.470 0.010 0.000 0.276 219 S C 0.319 175.016 174.600 0.162 0.000 1.339 219 S CA -0.159 58.116 58.200 0.126 0.000 1.039 219 S CB 0.734 64.011 63.200 0.128 0.000 0.902 219 S HN 0.914 nan 8.310 nan 0.000 0.516 220 R N 1.058 121.580 120.500 0.036 0.000 2.638 220 R HA 0.040 4.386 4.340 0.010 0.000 0.268 220 R C -0.513 175.785 176.300 -0.004 0.000 1.006 220 R CA 0.095 56.203 56.100 0.012 0.000 1.088 220 R CB -0.282 29.967 30.300 -0.085 0.000 0.950 220 R HN 0.722 nan 8.270 nan 0.000 0.419 221 Y N -0.496 119.759 120.300 -0.076 0.000 2.964 221 Y HA -0.275 4.281 4.550 0.009 0.000 0.452 221 Y C 0.463 176.135 175.900 -0.379 0.000 1.413 221 Y CA 1.145 59.065 58.100 -0.300 0.000 2.133 221 Y CB -1.998 36.072 38.460 -0.651 0.000 0.948 221 Y HN 0.770 nan 8.280 nan 0.000 0.466 222 Y N 0.289 120.808 120.300 0.365 0.000 2.467 222 Y HA 0.379 4.934 4.550 0.009 0.000 0.250 222 Y C 1.049 177.165 175.900 0.361 0.000 1.155 222 Y CA -0.588 57.718 58.100 0.343 0.000 1.249 222 Y CB 0.229 38.815 38.460 0.210 0.000 1.146 222 Y HN -0.151 nan 8.280 nan 0.000 0.524 223 R N 1.488 122.174 120.500 0.310 0.000 2.401 223 R HA 0.444 4.790 4.340 0.010 0.000 0.299 223 R C 0.385 176.597 176.300 -0.147 0.000 1.064 223 R CA -0.188 55.970 56.100 0.098 0.000 1.000 223 R CB 0.538 30.843 30.300 0.009 0.000 0.973 223 R HN 0.193 nan 8.270 nan 0.000 0.438 224 A N 5.861 128.453 122.820 -0.380 0.000 2.483 224 A HA 0.151 4.477 4.320 0.010 0.000 0.238 224 A C -1.318 175.773 177.584 -0.822 0.000 1.070 224 A CA -1.232 50.177 52.037 -1.047 0.000 0.770 224 A CB 0.036 18.730 19.000 -0.509 0.000 1.008 224 A HN 0.585 nan 8.150 nan 0.000 0.497 225 P HA -0.249 nan 4.420 nan 0.000 0.216 225 P C 1.133 178.260 177.300 -0.288 0.000 1.153 225 P CA 1.787 64.528 63.100 -0.597 0.000 0.858 225 P CB -0.060 31.387 31.700 -0.422 0.000 0.789 226 E N 0.543 120.647 120.200 -0.160 0.000 2.209 226 E HA -0.164 4.192 4.350 0.010 0.000 0.196 226 E C 2.158 178.708 176.600 -0.084 0.000 0.993 226 E CA 1.055 57.450 56.400 -0.008 0.000 0.819 226 E CB -1.259 28.441 29.700 0.000 0.000 0.745 226 E HN 0.305 nan 8.360 nan 0.000 0.477 227 L N 0.386 121.485 121.223 -0.206 0.000 2.072 227 L HA -0.056 4.289 4.340 0.010 0.000 0.205 227 L C 2.801 179.566 176.870 -0.175 0.000 1.079 227 L CA 0.812 55.527 54.840 -0.208 0.000 0.752 227 L CB -0.350 41.545 42.059 -0.273 0.000 0.906 227 L HN 0.043 nan 8.230 nan 0.000 0.436 228 I N -0.752 119.664 120.570 -0.257 0.000 2.286 228 I HA -0.305 3.871 4.170 0.010 0.000 0.248 228 I C 1.907 177.855 176.117 -0.280 0.000 1.115 228 I CA 1.581 62.720 61.300 -0.269 0.000 1.392 228 I CB -0.236 37.517 38.000 -0.411 0.000 1.065 228 I HN 0.114 nan 8.210 nan 0.000 0.418 229 F N 0.842 120.620 119.950 -0.287 0.000 2.816 229 F HA 0.103 4.635 4.527 0.008 0.000 0.302 229 F C 1.812 176.903 175.800 -1.182 0.000 1.178 229 F CA 0.391 58.002 58.000 -0.647 0.000 1.421 229 F CB -0.143 38.593 39.000 -0.440 0.000 1.114 229 F HN 0.241 nan 8.300 nan 0.000 0.573 230 G N 0.734 109.312 108.800 -0.370 0.000 2.153 230 G HA2 -0.242 3.724 3.960 0.010 0.000 0.252 230 G HA3 -0.242 3.724 3.960 0.010 0.000 0.252 230 G C 0.329 175.204 174.900 -0.042 0.000 0.994 230 G CA -0.097 44.910 45.100 -0.156 0.000 0.698 230 G HN 0.623 nan 8.290 nan 0.000 0.521 231 A N -0.163 122.639 122.820 -0.031 0.000 2.445 231 A HA 0.664 4.990 4.320 0.010 0.000 0.242 231 A C 1.483 179.175 177.584 0.180 0.000 1.075 231 A CA 1.476 53.553 52.037 0.066 0.000 0.777 231 A CB 0.343 19.392 19.000 0.081 0.000 1.013 231 A HN 1.574 nan 8.150 nan 0.000 0.493 232 T N -2.047 112.572 114.554 0.108 0.000 3.040 232 T HA 0.142 4.498 4.350 0.010 0.000 0.266 232 T C 0.118 174.726 174.700 -0.154 0.000 1.005 232 T CA 0.523 62.645 62.100 0.037 0.000 0.906 232 T CB -0.000 68.878 68.868 0.016 0.000 1.082 232 T HN 0.672 nan 8.240 nan 0.000 0.531 233 D N 1.076 121.425 120.400 -0.085 0.000 2.525 233 D HA 0.102 4.747 4.640 0.010 0.000 0.229 233 D C 0.282 176.512 176.300 -0.117 0.000 1.202 233 D CA -0.856 53.061 54.000 -0.139 0.000 0.828 233 D CB -0.993 39.774 40.800 -0.055 0.000 1.008 233 D HN 0.618 nan 8.370 nan 0.000 0.493 234 Y N 0.382 120.667 120.300 -0.024 0.000 2.330 234 Y HA 0.483 5.043 4.550 0.015 0.000 0.341 234 Y C 0.921 176.808 175.900 -0.021 0.000 1.278 234 Y CA -0.837 57.251 58.100 -0.021 0.000 1.453 234 Y CB 0.124 38.569 38.460 -0.026 0.000 1.342 234 Y HN -0.038 nan 8.280 nan 0.000 0.590 235 T N -2.839 111.838 114.554 0.206 0.000 2.804 235 T HA 0.318 4.674 4.350 0.010 0.000 0.272 235 T C 0.724 175.501 174.700 0.129 0.000 0.986 235 T CA -0.454 61.702 62.100 0.094 0.000 0.999 235 T CB 0.962 69.853 68.868 0.037 0.000 1.307 235 T HN 0.609 nan 8.240 nan 0.000 0.586 236 S N 0.752 116.434 115.700 -0.031 0.000 2.500 236 S HA -0.057 4.419 4.470 0.010 0.000 0.239 236 S C 2.096 176.677 174.600 -0.032 0.000 0.989 236 S CA 1.047 59.130 58.200 -0.194 0.000 0.951 236 S CB -0.772 61.978 63.200 -0.749 0.000 0.759 236 S HN 0.861 nan 8.310 nan 0.000 0.523 237 S N 2.029 117.769 115.700 0.067 0.000 2.547 237 S HA -0.059 4.417 4.470 0.010 0.000 0.235 237 S C 1.684 176.413 174.600 0.216 0.000 0.980 237 S CA 0.701 58.999 58.200 0.164 0.000 0.941 237 S CB -0.984 62.305 63.200 0.148 0.000 0.763 237 S HN 0.788 nan 8.310 nan 0.000 0.532 238 I N -1.031 119.644 120.570 0.175 0.000 2.546 238 I HA -0.003 4.173 4.170 0.010 0.000 0.255 238 I C 1.391 177.651 176.117 0.237 0.000 1.163 238 I CA 1.219 62.609 61.300 0.151 0.000 1.457 238 I CB -0.375 37.612 38.000 -0.022 0.000 1.092 238 I HN -0.050 nan 8.210 nan 0.000 0.434 239 D N 1.428 121.986 120.400 0.263 0.000 2.183 239 D HA -0.054 4.591 4.640 0.010 0.000 0.203 239 D C 2.483 178.955 176.300 0.287 0.000 0.969 239 D CA 1.059 55.226 54.000 0.279 0.000 0.842 239 D CB 0.030 41.058 40.800 0.381 0.000 0.957 239 D HN 0.308 nan 8.370 nan 0.000 0.484 240 V N 0.774 120.895 119.914 0.346 0.000 2.453 240 V HA -0.149 3.976 4.120 0.010 0.000 0.247 240 V C 2.119 178.411 176.094 0.331 0.000 1.048 240 V CA 0.965 63.478 62.300 0.354 0.000 1.049 240 V CB -0.348 31.671 31.823 0.326 0.000 0.672 240 V HN 0.391 nan 8.190 nan 0.000 0.457 241 W N 1.113 122.519 121.300 0.176 0.000 2.355 241 W HA -0.189 4.476 4.660 0.008 0.000 0.309 241 W C 2.460 179.094 176.519 0.192 0.000 1.206 241 W CA 1.957 59.404 57.345 0.170 0.000 1.284 241 W CB -0.547 28.996 29.460 0.139 0.000 1.145 241 W HN 0.306 nan 8.180 nan 0.000 0.502 242 S N 1.150 117.128 115.700 0.463 0.000 2.374 242 S HA -0.210 4.266 4.470 0.010 0.000 0.227 242 S C 2.134 176.839 174.600 0.175 0.000 1.037 242 S CA 2.063 60.480 58.200 0.361 0.000 1.024 242 S CB -0.863 62.498 63.200 0.269 0.000 0.861 242 S HN 0.383 nan 8.310 nan 0.000 0.456 243 A N 1.310 124.188 122.820 0.097 0.000 1.933 243 A HA 0.065 4.391 4.320 0.010 0.000 0.218 243 A C 2.340 179.931 177.584 0.012 0.000 1.175 243 A CA 1.724 53.739 52.037 -0.035 0.000 0.628 243 A CB -1.361 17.562 19.000 -0.128 0.000 0.814 243 A HN 0.531 nan 8.150 nan 0.000 0.444 244 G N -1.100 107.723 108.800 0.038 0.000 2.432 244 G HA2 -0.235 3.731 3.960 0.010 0.000 0.219 244 G HA3 -0.235 3.731 3.960 0.010 0.000 0.219 244 G C 1.515 176.350 174.900 -0.109 0.000 1.135 244 G CA 1.281 46.346 45.100 -0.058 0.000 0.767 244 G HN 0.522 nan 8.290 nan 0.000 0.550 245 C N -0.186 119.066 119.300 -0.081 0.000 2.435 245 C HA 0.056 4.522 4.460 0.010 0.000 0.279 245 C C 3.033 178.095 174.990 0.120 0.000 1.321 245 C CA 0.529 59.541 59.018 -0.009 0.000 1.752 245 C CB -0.726 27.118 27.740 0.174 0.000 1.959 245 C HN 0.296 nan 8.230 nan 0.000 0.500 246 V N 0.909 120.914 119.914 0.150 0.000 2.358 246 V HA -0.170 3.955 4.120 0.010 0.000 0.246 246 V C 2.351 178.481 176.094 0.060 0.000 1.047 246 V CA 1.861 64.234 62.300 0.121 0.000 1.035 246 V CB -0.757 31.067 31.823 0.002 0.000 0.658 246 V HN 0.513 nan 8.190 nan 0.000 0.452 247 L N 1.276 122.507 121.223 0.013 0.000 1.989 247 L HA -0.118 4.228 4.340 0.010 0.000 0.211 247 L C 2.453 179.296 176.870 -0.045 0.000 1.071 247 L CA 2.578 57.407 54.840 -0.019 0.000 0.749 247 L CB -1.045 40.978 42.059 -0.059 0.000 0.890 247 L HN 0.205 nan 8.230 nan 0.000 0.431 248 A N -0.774 122.034 122.820 -0.020 0.000 1.940 248 A HA -0.286 4.040 4.320 0.010 0.000 0.219 248 A C 2.335 179.994 177.584 0.125 0.000 1.176 248 A CA 1.846 53.953 52.037 0.117 0.000 0.631 248 A CB -0.815 18.253 19.000 0.114 0.000 0.814 248 A HN 0.686 nan 8.150 nan 0.000 0.446 249 E N -0.194 120.042 120.200 0.060 0.000 2.106 249 E HA -0.121 4.235 4.350 0.010 0.000 0.192 249 E C 1.828 178.474 176.600 0.078 0.000 0.984 249 E CA 0.906 57.349 56.400 0.071 0.000 0.806 249 E CB -0.198 29.578 29.700 0.127 0.000 0.750 249 E HN 0.633 nan 8.360 nan 0.000 0.458 250 L N 0.409 121.672 121.223 0.067 0.000 2.156 250 L HA -0.109 4.237 4.340 0.010 0.000 0.208 250 L C 2.363 179.247 176.870 0.023 0.000 1.095 250 L CA 0.524 55.395 54.840 0.053 0.000 0.770 250 L CB -0.169 41.930 42.059 0.067 0.000 0.914 250 L HN 0.269 nan 8.230 nan 0.000 0.439 251 L N -0.873 120.352 121.223 0.004 0.000 2.095 251 L HA -0.147 4.198 4.340 0.010 0.000 0.204 251 L C 2.353 179.282 176.870 0.098 0.000 1.080 251 L CA 0.932 55.751 54.840 -0.036 0.000 0.759 251 L CB -0.212 41.680 42.059 -0.279 0.000 0.914 251 L HN 0.230 nan 8.230 nan 0.000 0.439 252 L N -0.807 120.525 121.223 0.181 0.000 2.131 252 L HA 0.047 4.393 4.340 0.010 0.000 0.206 252 L C 1.597 178.514 176.870 0.077 0.000 1.087 252 L CA 1.008 55.943 54.840 0.159 0.000 0.767 252 L CB -0.350 41.772 42.059 0.104 0.000 0.917 252 L HN 0.508 nan 8.230 nan 0.000 0.441 253 G N -0.249 108.590 108.800 0.064 0.000 2.176 253 G HA2 -0.208 3.758 3.960 0.010 0.000 0.232 253 G HA3 -0.208 3.758 3.960 0.010 0.000 0.232 253 G C 0.065 174.990 174.900 0.041 0.000 0.986 253 G CA 0.252 45.384 45.100 0.053 0.000 0.643 253 G HN 0.479 nan 8.290 nan 0.000 0.522 254 Q N -1.458 118.360 119.800 0.030 0.000 2.633 254 Q HA 0.606 4.952 4.340 0.010 0.000 0.289 254 Q C -3.397 172.589 176.000 -0.023 0.000 0.940 254 Q CA -2.165 53.646 55.803 0.013 0.000 0.785 254 Q CB 1.305 30.035 28.738 -0.014 0.000 1.467 254 Q HN 0.077 nan 8.270 nan 0.000 0.401 255 P HA 0.034 nan 4.420 nan 0.000 0.265 255 P C -0.094 177.043 177.300 -0.271 0.000 1.187 255 P CA 0.184 63.189 63.100 -0.158 0.000 0.766 255 P CB 0.549 32.059 31.700 -0.316 0.000 0.820 256 I N 1.717 122.069 120.570 -0.363 0.000 2.876 256 I HA 0.071 4.247 4.170 0.010 0.000 0.264 256 I C 0.140 175.880 176.117 -0.628 0.000 1.204 256 I CA 0.650 61.613 61.300 -0.562 0.000 1.485 256 I CB 0.180 37.703 38.000 -0.795 0.000 1.103 256 I HN 0.188 nan 8.210 nan 0.000 0.446 257 F N 2.802 122.628 119.950 -0.207 0.000 2.542 257 F HA 0.407 4.939 4.527 0.009 0.000 0.323 257 F C -2.261 173.350 175.800 -0.315 0.000 1.411 257 F CA -2.170 55.725 58.000 -0.174 0.000 1.124 257 F CB 0.296 39.282 39.000 -0.023 0.000 1.331 257 F HN -0.048 nan 8.300 nan 0.000 0.560 258 P HA 0.504 nan 4.420 nan 0.000 0.274 258 P C -0.045 177.169 177.300 -0.143 0.000 1.256 258 P CA -0.045 62.675 63.100 -0.634 0.000 0.795 258 P CB 1.793 33.147 31.700 -0.577 0.000 1.038 259 G N 0.087 108.908 108.800 0.035 0.000 2.226 259 G HA2 0.040 4.005 3.960 0.010 0.000 0.257 259 G HA3 0.040 4.005 3.960 0.010 0.000 0.257 259 G C -0.289 174.726 174.900 0.191 0.000 1.732 259 G CA -0.464 44.702 45.100 0.109 0.000 0.914 259 G HN 0.316 nan 8.290 nan 0.000 0.742 260 D N -0.109 120.371 120.400 0.133 0.000 2.289 260 D HA 0.093 4.739 4.640 0.010 0.000 0.207 260 D C 1.769 178.119 176.300 0.084 0.000 0.966 260 D CA 1.616 55.683 54.000 0.112 0.000 0.868 260 D CB 0.547 41.396 40.800 0.081 0.000 0.943 260 D HN 0.684 nan 8.370 nan 0.000 0.514 261 S N -1.841 113.906 115.700 0.078 0.000 2.638 261 S HA 0.565 5.041 4.470 0.010 0.000 0.302 261 S C 1.345 175.984 174.600 0.066 0.000 1.096 261 S CA -0.327 57.912 58.200 0.065 0.000 0.953 261 S CB 1.941 65.176 63.200 0.057 0.000 1.107 261 S HN -0.017 nan 8.310 nan 0.000 0.503 262 G N 0.644 109.477 108.800 0.056 0.000 2.442 262 G HA2 -0.129 3.837 3.960 0.010 0.000 0.219 262 G HA3 -0.129 3.837 3.960 0.010 0.000 0.219 262 G C 1.129 176.056 174.900 0.046 0.000 1.141 262 G CA 1.037 46.154 45.100 0.029 0.000 0.763 262 G HN 0.662 nan 8.290 nan 0.000 0.554 263 V N 1.365 121.341 119.914 0.103 0.000 2.343 263 V HA -0.157 3.969 4.120 0.010 0.000 0.247 263 V C 2.564 178.763 176.094 0.176 0.000 1.051 263 V CA 2.163 64.581 62.300 0.196 0.000 1.036 263 V CB -0.375 31.534 31.823 0.143 0.000 0.654 263 V HN 0.287 nan 8.190 nan 0.000 0.451 264 D N -0.419 120.044 120.400 0.105 0.000 2.117 264 D HA -0.174 4.472 4.640 0.010 0.000 0.198 264 D C 2.314 178.646 176.300 0.053 0.000 0.982 264 D CA 1.171 55.221 54.000 0.083 0.000 0.828 264 D CB -0.229 40.612 40.800 0.069 0.000 0.967 264 D HN 0.510 nan 8.370 nan 0.000 0.464 265 Q N 0.057 119.880 119.800 0.038 0.000 2.084 265 Q HA -0.061 4.285 4.340 0.010 0.000 0.202 265 Q C 2.479 178.424 176.000 -0.092 0.000 0.978 265 Q CA 0.745 56.552 55.803 0.007 0.000 0.844 265 Q CB -0.086 28.664 28.738 0.020 0.000 0.898 265 Q HN 0.285 nan 8.270 nan 0.000 0.426 266 L N -0.324 120.820 121.223 -0.132 0.000 2.141 266 L HA -0.165 4.180 4.340 0.010 0.000 0.209 266 L C 2.231 178.931 176.870 -0.282 0.000 1.094 266 L CA 0.578 55.246 54.840 -0.287 0.000 0.763 266 L CB -0.260 41.573 42.059 -0.377 0.000 0.908 266 L HN 0.111 nan 8.230 nan 0.000 0.437 267 V N -0.584 119.274 119.914 -0.092 0.000 2.515 267 V HA -0.200 3.925 4.120 0.010 0.000 0.250 267 V C 2.456 178.525 176.094 -0.041 0.000 1.058 267 V CA 1.411 63.702 62.300 -0.016 0.000 1.064 267 V CB -0.372 31.528 31.823 0.128 0.000 0.675 267 V HN 0.411 nan 8.190 nan 0.000 0.461 268 E N -0.091 120.092 120.200 -0.027 0.000 2.107 268 E HA -0.075 4.281 4.350 0.010 0.000 0.191 268 E C 2.154 178.755 176.600 0.000 0.000 0.982 268 E CA 1.062 57.485 56.400 0.040 0.000 0.809 268 E CB -0.140 29.638 29.700 0.130 0.000 0.756 268 E HN 0.558 nan 8.360 nan 0.000 0.459 269 I N 0.639 121.033 120.570 -0.294 0.000 2.202 269 I HA -0.217 3.959 4.170 0.010 0.000 0.242 269 I C 2.378 178.356 176.117 -0.232 0.000 1.091 269 I CA 0.815 61.739 61.300 -0.627 0.000 1.368 269 I CB -0.209 37.400 38.000 -0.651 0.000 1.058 269 I HN 0.015 nan 8.210 nan 0.000 0.410 270 I N 0.726 121.210 120.570 -0.142 0.000 2.286 270 I HA -0.283 3.893 4.170 0.010 0.000 0.248 270 I C 2.456 178.549 176.117 -0.041 0.000 1.115 270 I CA 1.345 62.617 61.300 -0.047 0.000 1.392 270 I CB -0.319 37.601 38.000 -0.132 0.000 1.065 270 I HN 0.155 nan 8.210 nan 0.000 0.418 271 K N 0.120 120.489 120.400 -0.051 0.000 2.103 271 K HA -0.138 4.187 4.320 0.010 0.000 0.207 271 K C 2.007 178.572 176.600 -0.057 0.000 1.048 271 K CA 1.285 57.540 56.287 -0.053 0.000 0.930 271 K CB -0.077 32.395 32.500 -0.047 0.000 0.716 271 K HN 0.235 nan 8.250 nan 0.000 0.444 272 V N 1.111 120.980 119.914 -0.075 0.000 2.426 272 V HA -0.097 4.028 4.120 0.010 0.000 0.242 272 V C 1.985 177.894 176.094 -0.307 0.000 1.036 272 V CA 1.123 63.288 62.300 -0.226 0.000 1.044 272 V CB -0.170 31.473 31.823 -0.301 0.000 0.688 272 V HN 0.214 nan 8.190 nan 0.000 0.462 273 L N 0.114 121.218 121.223 -0.197 0.000 2.509 273 L HA 0.432 4.778 4.340 0.010 0.000 0.222 273 L C 1.137 178.038 176.870 0.051 0.000 1.123 273 L CA 0.712 55.474 54.840 -0.130 0.000 0.856 273 L CB -0.716 41.155 42.059 -0.314 0.000 0.985 273 L HN 0.549 nan 8.230 nan 0.000 0.456 274 G N 0.249 109.081 108.800 0.054 0.000 2.746 274 G HA2 -0.210 3.755 3.960 0.010 0.000 0.685 274 G HA3 -0.210 3.755 3.960 0.010 0.000 0.685 274 G C -0.212 174.775 174.900 0.146 0.000 1.350 274 G CA -0.678 44.472 45.100 0.084 0.000 0.837 274 G HN -0.011 nan 8.290 nan 0.000 0.564 275 T N 3.793 118.380 114.554 0.055 0.000 2.902 275 T HA 0.453 4.809 4.350 0.010 0.000 0.301 275 T C -1.456 173.178 174.700 -0.110 0.000 1.012 275 T CA 0.418 62.504 62.100 -0.024 0.000 1.151 275 T CB 0.998 69.853 68.868 -0.021 0.000 0.946 275 T HN 0.659 nan 8.240 nan 0.000 0.542 276 P HA 0.145 nan 4.420 nan 0.000 0.276 276 P C 0.175 177.262 177.300 -0.354 0.000 1.230 276 P CA -0.329 62.386 63.100 -0.641 0.000 0.776 276 P CB 0.406 31.450 31.700 -1.093 0.000 0.888 277 T N 2.368 116.776 114.554 -0.244 0.000 2.795 277 T HA 0.009 4.365 4.350 0.010 0.000 0.314 277 T C 1.699 176.256 174.700 -0.237 0.000 1.069 277 T CA -0.040 61.959 62.100 -0.169 0.000 1.071 277 T CB 0.283 69.098 68.868 -0.088 0.000 0.988 277 T HN 0.387 nan 8.240 nan 0.000 0.543 278 R N 0.431 120.812 120.500 -0.198 0.000 2.092 278 R HA -0.067 4.278 4.340 0.010 0.000 0.231 278 R C 2.306 178.493 176.300 -0.189 0.000 1.119 278 R CA 1.088 57.044 56.100 -0.239 0.000 0.970 278 R CB 0.003 30.217 30.300 -0.143 0.000 0.864 278 R HN 0.566 nan 8.270 nan 0.000 0.440 279 E N 0.567 120.695 120.200 -0.120 0.000 2.072 279 E HA -0.198 4.158 4.350 0.010 0.000 0.191 279 E C 1.911 178.453 176.600 -0.096 0.000 0.985 279 E CA 1.267 57.619 56.400 -0.081 0.000 0.801 279 E CB 0.101 29.776 29.700 -0.042 0.000 0.750 279 E HN 0.437 nan 8.360 nan 0.000 0.452 280 Q N 0.042 119.770 119.800 -0.120 0.000 2.084 280 Q HA -0.118 4.228 4.340 0.010 0.000 0.202 280 Q C 2.394 178.275 176.000 -0.198 0.000 0.978 280 Q CA 1.186 56.917 55.803 -0.119 0.000 0.844 280 Q CB -0.101 28.549 28.738 -0.146 0.000 0.898 280 Q HN 0.291 nan 8.270 nan 0.000 0.426 281 I N 0.302 120.678 120.570 -0.322 0.000 2.226 281 I HA -0.302 3.874 4.170 0.010 0.000 0.245 281 I C 2.632 178.571 176.117 -0.296 0.000 1.100 281 I CA 1.069 62.103 61.300 -0.443 0.000 1.374 281 I CB -0.236 37.383 38.000 -0.635 0.000 1.057 281 I HN 0.159 nan 8.210 nan 0.000 0.413 282 R N 0.870 121.257 120.500 -0.189 0.000 2.092 282 R HA -0.165 4.181 4.340 0.010 0.000 0.231 282 R C 2.063 178.323 176.300 -0.067 0.000 1.119 282 R CA 1.285 57.330 56.100 -0.092 0.000 0.970 282 R CB -0.034 30.233 30.300 -0.054 0.000 0.864 282 R HN 0.369 nan 8.270 nan 0.000 0.440 283 E N 0.312 120.474 120.200 -0.064 0.000 2.072 283 E HA -0.205 4.150 4.350 0.010 0.000 0.191 283 E C 2.052 178.643 176.600 -0.015 0.000 0.985 283 E CA 1.462 57.849 56.400 -0.023 0.000 0.801 283 E CB -0.135 29.566 29.700 0.001 0.000 0.750 283 E HN 0.475 nan 8.360 nan 0.000 0.452 284 M N -0.080 119.494 119.600 -0.044 0.000 2.081 284 M HA -0.051 4.435 4.480 0.010 0.000 0.261 284 M C 1.246 177.529 176.300 -0.029 0.000 1.075 284 M CA 0.972 56.262 55.300 -0.016 0.000 1.133 284 M CB 0.078 32.680 32.600 0.003 0.000 1.330 284 M HN -0.092 nan 8.290 nan 0.000 0.414 285 N N 0.404 119.045 118.700 -0.098 0.000 2.812 285 N HA 0.158 4.904 4.740 0.010 0.000 0.262 285 N C -2.761 172.711 175.510 -0.063 0.000 1.241 285 N CA -0.889 52.117 53.050 -0.072 0.000 0.854 285 N CB 1.883 40.307 38.487 -0.105 0.000 1.506 285 N HN -0.143 nan 8.380 nan 0.000 0.576 286 P HA 0.231 nan 4.420 nan 0.000 0.226 286 P C -0.687 176.654 177.300 0.067 0.000 1.783 286 P CA 0.127 63.244 63.100 0.028 0.000 0.980 286 P CB -0.081 31.631 31.700 0.019 0.000 1.967 287 N N -0.677 118.089 118.700 0.109 0.000 2.801 287 N HA -0.023 4.723 4.740 0.010 0.000 0.280 287 N C -0.014 175.621 175.510 0.209 0.000 0.835 287 N CA -0.057 53.080 53.050 0.146 0.000 1.145 287 N CB -0.335 38.258 38.487 0.177 0.000 1.516 287 N HN 0.029 nan 8.380 nan 0.000 1.122 288 Y N 3.828 124.157 120.300 0.048 0.000 2.954 288 Y HA -0.142 4.414 4.550 0.010 0.000 0.351 288 Y C 2.057 177.951 175.900 -0.010 0.000 1.282 288 Y CA 0.346 58.489 58.100 0.073 0.000 1.614 288 Y CB -0.245 38.321 38.460 0.177 0.000 1.183 288 Y HN 0.241 nan 8.280 nan 0.000 0.566 289 T N 1.017 115.518 114.554 -0.088 0.000 2.588 289 T HA -0.224 4.132 4.350 0.010 0.000 0.261 289 T C 0.614 175.152 174.700 -0.270 0.000 1.069 289 T CA 0.986 62.917 62.100 -0.282 0.000 1.172 289 T CB -0.388 68.350 68.868 -0.217 0.000 0.863 289 T HN 0.603 nan 8.240 nan 0.000 0.408 290 E N 0.959 121.145 120.200 -0.023 0.000 2.868 290 E HA -0.051 4.305 4.350 0.010 0.000 0.246 290 E C -0.513 176.346 176.600 0.432 0.000 0.962 290 E CA 0.267 56.734 56.400 0.111 0.000 0.955 290 E CB -0.313 29.457 29.700 0.116 0.000 0.903 290 E HN 0.554 nan 8.360 nan 0.000 0.524 291 F N 3.410 123.391 119.950 0.053 0.000 2.729 291 F HA 0.111 4.643 4.527 0.009 0.000 0.315 291 F C 0.877 176.724 175.800 0.078 0.000 1.102 291 F CA -0.718 57.327 58.000 0.074 0.000 1.204 291 F CB 0.651 39.664 39.000 0.023 0.000 1.052 291 F HN 0.292 nan 8.300 nan 0.000 0.551 292 K N 1.987 122.502 120.400 0.192 0.000 2.219 292 K HA 0.225 4.550 4.320 0.010 0.000 0.280 292 K C -1.593 174.971 176.600 -0.059 0.000 1.104 292 K CA 0.199 56.516 56.287 0.050 0.000 0.925 292 K CB -0.170 32.307 32.500 -0.037 0.000 1.261 292 K HN 0.153 nan 8.250 nan 0.000 0.445 293 F N 4.921 124.910 119.950 0.065 0.000 2.607 293 F HA 0.258 4.791 4.527 0.010 0.000 0.322 293 F C -1.957 173.858 175.800 0.024 0.000 1.176 293 F CA -2.160 55.869 58.000 0.048 0.000 0.977 293 F CB 1.826 40.860 39.000 0.058 0.000 1.242 293 F HN 0.514 nan 8.300 nan 0.000 0.465 294 P HA -0.140 nan 4.420 nan 0.000 0.257 294 P C -1.061 176.314 177.300 0.126 0.000 1.144 294 P CA 0.333 63.527 63.100 0.157 0.000 0.761 294 P CB 0.382 32.169 31.700 0.144 0.000 0.734 295 Q N 3.263 123.108 119.800 0.076 0.000 2.431 295 Q HA 0.239 4.585 4.340 0.010 0.000 0.234 295 Q C 0.064 176.083 176.000 0.032 0.000 1.203 295 Q CA 0.070 55.901 55.803 0.047 0.000 0.902 295 Q CB -0.166 28.592 28.738 0.033 0.000 1.455 295 Q HN 0.394 nan 8.270 nan 0.000 0.515 296 I N 3.063 123.650 120.570 0.028 0.000 2.437 296 I HA 0.119 4.295 4.170 0.010 0.000 0.298 296 I C 0.502 176.625 176.117 0.010 0.000 0.984 296 I CA -0.558 60.748 61.300 0.010 0.000 1.214 296 I CB 1.191 39.191 38.000 -0.001 0.000 1.365 296 I HN 0.312 nan 8.210 nan 0.000 0.469 297 K N 6.003 126.405 120.400 0.004 0.000 2.202 297 K HA 0.535 4.861 4.320 0.010 0.000 0.264 297 K C -0.378 176.232 176.600 0.015 0.000 1.010 297 K CA -0.432 55.863 56.287 0.014 0.000 0.940 297 K CB 0.615 33.123 32.500 0.013 0.000 0.983 297 K HN 0.553 nan 8.250 nan 0.000 0.475 298 A N 2.706 125.543 122.820 0.028 0.000 2.548 298 A HA -0.042 4.283 4.320 0.010 0.000 0.247 298 A C -0.264 177.335 177.584 0.026 0.000 1.067 298 A CA 0.016 52.062 52.037 0.014 0.000 0.757 298 A CB -0.543 18.474 19.000 0.029 0.000 0.996 298 A HN 0.774 nan 8.150 nan 0.000 0.504 299 H N 4.686 123.656 119.070 -0.168 0.000 2.800 299 H HA 0.342 4.904 4.556 0.009 0.000 0.291 299 H C -2.199 173.001 175.328 -0.213 0.000 1.076 299 H CA -2.152 53.786 56.048 -0.184 0.000 1.452 299 H CB 0.484 30.108 29.762 -0.231 0.000 1.461 299 H HN 0.379 nan 8.280 nan 0.000 0.488 300 P HA -0.167 nan 4.420 nan 0.000 0.251 300 P C 0.524 177.677 177.300 -0.246 0.000 1.154 300 P CA 0.511 63.534 63.100 -0.129 0.000 0.805 300 P CB -0.064 31.609 31.700 -0.044 0.000 0.759 301 W N 2.847 124.054 121.300 -0.155 0.000 2.303 301 W HA -0.213 4.453 4.660 0.009 0.000 0.287 301 W C 2.202 178.670 176.519 -0.084 0.000 1.213 301 W CA 1.663 58.931 57.345 -0.129 0.000 1.203 301 W CB -0.939 28.511 29.460 -0.016 0.000 1.136 301 W HN 0.289 nan 8.180 nan 0.000 0.547 302 T N -0.670 113.979 114.554 0.158 0.000 2.857 302 T HA -0.204 4.151 4.350 0.010 0.000 0.266 302 T C 1.603 176.320 174.700 0.029 0.000 1.048 302 T CA 1.346 63.519 62.100 0.123 0.000 1.139 302 T CB -0.210 68.703 68.868 0.075 0.000 0.874 302 T HN 0.124 nan 8.240 nan 0.000 0.455 303 K N 1.008 121.333 120.400 -0.126 0.000 2.486 303 K HA 0.065 4.390 4.320 0.010 0.000 0.194 303 K C 1.764 178.212 176.600 -0.253 0.000 1.033 303 K CA 0.223 56.411 56.287 -0.166 0.000 1.004 303 K CB 0.026 32.426 32.500 -0.165 0.000 0.798 303 K HN 0.136 nan 8.250 nan 0.000 0.495 304 V N 0.869 120.558 119.914 -0.376 0.000 2.488 304 V HA -0.052 4.073 4.120 0.010 0.000 0.246 304 V C 0.824 176.615 176.094 -0.504 0.000 1.046 304 V CA 1.174 63.158 62.300 -0.528 0.000 1.053 304 V CB -0.317 31.033 31.823 -0.789 0.000 0.679 304 V HN 0.088 nan 8.190 nan 0.000 0.458 305 F N -0.119 119.820 119.950 -0.018 0.000 2.509 305 F HA 0.528 5.061 4.527 0.009 0.000 0.334 305 F C 0.930 176.721 175.800 -0.015 0.000 1.060 305 F CA -1.352 56.639 58.000 -0.014 0.000 0.997 305 F CB 0.442 39.432 39.000 -0.015 0.000 1.271 305 F HN -0.023 nan 8.300 nan 0.000 0.488 306 R N 1.149 121.769 120.500 0.199 0.000 2.811 306 R HA 0.115 4.460 4.340 0.010 0.000 0.265 306 R C -2.264 174.090 176.300 0.090 0.000 1.026 306 R CA -0.866 55.296 56.100 0.104 0.000 1.142 306 R CB -0.464 29.884 30.300 0.079 0.000 1.027 306 R HN 0.284 nan 8.270 nan 0.000 0.465 307 P HA -0.112 nan 4.420 nan 0.000 0.218 307 P C 0.648 177.967 177.300 0.032 0.000 1.149 307 P CA 1.385 64.511 63.100 0.043 0.000 0.817 307 P CB 0.036 31.755 31.700 0.031 0.000 0.785 308 R N -1.091 119.425 120.500 0.027 0.000 2.189 308 R HA 0.026 4.372 4.340 0.010 0.000 0.223 308 R C 0.462 176.762 176.300 -0.000 0.000 1.092 308 R CA 0.585 56.693 56.100 0.013 0.000 0.989 308 R CB -1.165 29.143 30.300 0.013 0.000 0.876 308 R HN 0.163 nan 8.270 nan 0.000 0.457 309 T N 3.817 118.369 114.554 -0.002 0.000 2.800 309 T HA 0.023 4.379 4.350 0.010 0.000 0.283 309 T C -2.268 172.390 174.700 -0.070 0.000 0.999 309 T CA -0.715 61.350 62.100 -0.058 0.000 1.176 309 T CB 0.500 69.317 68.868 -0.086 0.000 0.973 309 T HN 0.007 nan 8.240 nan 0.000 0.519 310 P HA 0.085 nan 4.420 nan 0.000 0.263 310 P C -1.553 175.697 177.300 -0.084 0.000 1.195 310 P CA -1.391 61.687 63.100 -0.038 0.000 0.762 310 P CB 0.211 31.935 31.700 0.041 0.000 0.799 311 P HA -0.211 nan 4.420 nan 0.000 0.217 311 P C 1.101 178.353 177.300 -0.079 0.000 1.148 311 P CA 1.541 64.607 63.100 -0.056 0.000 0.828 311 P CB 0.189 31.877 31.700 -0.020 0.000 0.783 312 E N -0.031 120.155 120.200 -0.024 0.000 2.150 312 E HA -0.097 4.258 4.350 0.010 0.000 0.193 312 E C 2.175 178.648 176.600 -0.211 0.000 0.985 312 E CA 1.267 57.688 56.400 0.035 0.000 0.814 312 E CB -0.826 28.982 29.700 0.180 0.000 0.752 312 E HN 0.227 nan 8.360 nan 0.000 0.466 313 A N 1.126 123.682 122.820 -0.440 0.000 1.898 313 A HA -0.130 4.196 4.320 0.010 0.000 0.216 313 A C 2.327 179.423 177.584 -0.813 0.000 1.181 313 A CA 1.061 52.446 52.037 -1.087 0.000 0.620 313 A CB -0.589 17.826 19.000 -0.975 0.000 0.819 313 A HN 0.174 nan 8.150 nan 0.000 0.442 314 I N -0.294 119.939 120.570 -0.562 0.000 2.252 314 I HA -0.250 3.926 4.170 0.010 0.000 0.245 314 I C 2.977 178.817 176.117 -0.463 0.000 1.102 314 I CA 0.982 62.011 61.300 -0.451 0.000 1.385 314 I CB -0.404 37.504 38.000 -0.153 0.000 1.064 314 I HN 0.354 nan 8.210 nan 0.000 0.414 315 A N 0.988 123.615 122.820 -0.322 0.000 1.877 315 A HA -0.233 4.093 4.320 0.010 0.000 0.216 315 A C 2.272 179.642 177.584 -0.357 0.000 1.186 315 A CA 1.687 53.581 52.037 -0.237 0.000 0.620 315 A CB -0.867 18.111 19.000 -0.037 0.000 0.822 315 A HN 0.397 nan 8.150 nan 0.000 0.443 316 L N -0.359 120.518 121.223 -0.576 0.000 2.042 316 L HA -0.169 4.177 4.340 0.010 0.000 0.210 316 L C 2.470 178.988 176.870 -0.587 0.000 1.076 316 L CA 2.106 56.440 54.840 -0.844 0.000 0.749 316 L CB -1.136 40.264 42.059 -1.098 0.000 0.893 316 L HN 0.449 nan 8.230 nan 0.000 0.432 317 C N -0.225 118.683 119.300 -0.652 0.000 2.413 317 C HA -0.188 4.277 4.460 0.010 0.000 0.277 317 C C 3.255 177.763 174.990 -0.803 0.000 1.228 317 C CA 1.482 60.090 59.018 -0.684 0.000 1.731 317 C CB -1.129 26.130 27.740 -0.802 0.000 2.042 317 C HN 0.842 nan 8.230 nan 0.000 0.468 318 S N 0.101 115.193 115.700 -1.013 0.000 2.469 318 S HA -0.090 4.386 4.470 0.010 0.000 0.238 318 S C 1.642 176.064 174.600 -0.296 0.000 0.998 318 S CA 1.020 58.723 58.200 -0.830 0.000 0.957 318 S CB -0.381 62.355 63.200 -0.773 0.000 0.764 318 S HN 0.579 nan 8.310 nan 0.000 0.514 319 R N 0.339 120.678 120.500 -0.268 0.000 2.300 319 R HA 0.425 4.770 4.340 0.010 0.000 0.199 319 R C 1.548 177.800 176.300 -0.079 0.000 0.920 319 R CA 0.172 56.201 56.100 -0.119 0.000 1.046 319 R CB -0.496 29.748 30.300 -0.093 0.000 0.984 319 R HN 0.476 nan 8.270 nan 0.000 0.493 320 L N -0.340 120.807 121.223 -0.126 0.000 2.349 320 L HA 0.217 4.562 4.340 0.010 0.000 0.200 320 L C 0.825 177.680 176.870 -0.025 0.000 1.064 320 L CA 0.252 55.066 54.840 -0.043 0.000 0.821 320 L CB 0.038 42.066 42.059 -0.051 0.000 1.027 320 L HN -0.063 nan 8.230 nan 0.000 0.476 321 L N 2.041 123.173 121.223 -0.151 0.000 2.423 321 L HA 0.186 4.532 4.340 0.010 0.000 0.249 321 L C -0.292 176.638 176.870 0.100 0.000 1.276 321 L CA 0.081 54.765 54.840 -0.260 0.000 1.199 321 L CB -0.300 41.594 42.059 -0.275 0.000 1.407 321 L HN 0.164 nan 8.230 nan 0.000 0.410 322 E N 0.082 120.448 120.200 0.277 0.000 2.212 322 E HA 0.154 4.509 4.350 0.010 0.000 0.268 322 E C -0.133 176.682 176.600 0.360 0.000 0.902 322 E CA -0.690 55.864 56.400 0.256 0.000 0.779 322 E CB 1.977 31.794 29.700 0.195 0.000 1.172 322 E HN 0.186 nan 8.360 nan 0.000 0.409 323 Y N 1.282 121.751 120.300 0.281 0.000 2.097 323 Y HA -0.143 4.412 4.550 0.009 0.000 0.282 323 Y C 1.420 177.380 175.900 0.100 0.000 1.152 323 Y CA 1.131 59.324 58.100 0.155 0.000 1.136 323 Y CB -0.347 38.165 38.460 0.087 0.000 0.975 323 Y HN 0.279 nan 8.280 nan 0.000 0.498 324 T N 3.286 118.001 114.554 0.268 0.000 2.751 324 T HA 0.033 4.389 4.350 0.010 0.000 0.290 324 T C -1.650 173.142 174.700 0.152 0.000 0.919 324 T CA -0.976 61.220 62.100 0.160 0.000 1.136 324 T CB 0.850 69.791 68.868 0.121 0.000 0.875 324 T HN 0.078 nan 8.240 nan 0.000 0.532 325 P HA -0.202 nan 4.420 nan 0.000 0.217 325 P C 1.924 179.295 177.300 0.118 0.000 1.158 325 P CA 1.397 64.575 63.100 0.130 0.000 0.887 325 P CB -0.172 31.589 31.700 0.102 0.000 0.792 326 T N -3.509 111.099 114.554 0.090 0.000 3.007 326 T HA 0.026 4.381 4.350 0.010 0.000 0.270 326 T C 1.753 176.500 174.700 0.077 0.000 1.107 326 T CA 1.007 63.151 62.100 0.074 0.000 1.118 326 T CB -0.957 67.943 68.868 0.054 0.000 0.889 326 T HN 0.044 nan 8.240 nan 0.000 0.506 327 A N 1.237 124.113 122.820 0.093 0.000 2.169 327 A HA 0.249 4.574 4.320 0.010 0.000 0.212 327 A C 1.398 179.038 177.584 0.093 0.000 1.153 327 A CA -0.261 51.829 52.037 0.089 0.000 0.756 327 A CB -0.319 18.742 19.000 0.102 0.000 0.813 327 A HN 0.528 nan 8.150 nan 0.000 0.471 328 R N -0.167 120.402 120.500 0.114 0.000 2.594 328 R HA 0.420 4.766 4.340 0.010 0.000 0.272 328 R C -0.399 175.948 176.300 0.079 0.000 1.074 328 R CA -0.442 55.725 56.100 0.112 0.000 1.105 328 R CB 0.452 30.854 30.300 0.169 0.000 1.008 328 R HN 0.318 nan 8.270 nan 0.000 0.472 329 L N 1.659 122.909 121.223 0.045 0.000 2.483 329 L HA 0.026 4.372 4.340 0.010 0.000 0.275 329 L C 1.119 178.010 176.870 0.036 0.000 1.220 329 L CA 0.170 55.019 54.840 0.016 0.000 0.833 329 L CB 0.199 42.230 42.059 -0.046 0.000 1.102 329 L HN 0.774 nan 8.230 nan 0.000 0.490 330 T N -1.258 113.315 114.554 0.032 0.000 2.874 330 T HA 0.249 4.605 4.350 0.010 0.000 0.281 330 T C -1.917 172.799 174.700 0.028 0.000 0.994 330 T CA -1.784 60.359 62.100 0.072 0.000 1.015 330 T CB 1.371 70.279 68.868 0.067 0.000 1.028 330 T HN 0.338 nan 8.240 nan 0.000 0.523 331 P HA -0.070 nan 4.420 nan 0.000 0.216 331 P C 1.672 178.954 177.300 -0.030 0.000 1.153 331 P CA 0.387 63.535 63.100 0.081 0.000 0.858 331 P CB -0.054 31.742 31.700 0.161 0.000 0.789 332 L N 0.028 121.259 121.223 0.013 0.000 2.046 332 L HA -0.178 4.168 4.340 0.010 0.000 0.208 332 L C 2.143 178.991 176.870 -0.036 0.000 1.077 332 L CA 1.915 56.752 54.840 -0.006 0.000 0.747 332 L CB -1.238 40.821 42.059 -0.000 0.000 0.896 332 L HN -0.041 nan 8.230 nan 0.000 0.432 333 E N -0.998 119.182 120.200 -0.034 0.000 2.110 333 E HA -0.218 4.138 4.350 0.010 0.000 0.193 333 E C 2.188 178.776 176.600 -0.020 0.000 0.988 333 E CA 1.042 57.431 56.400 -0.019 0.000 0.804 333 E CB -0.265 29.429 29.700 -0.009 0.000 0.745 333 E HN 0.622 nan 8.360 nan 0.000 0.458 334 A N 0.721 123.439 122.820 -0.170 0.000 1.877 334 A HA -0.216 4.110 4.320 0.010 0.000 0.216 334 A C 2.413 180.012 177.584 0.025 0.000 1.186 334 A CA 1.271 53.119 52.037 -0.315 0.000 0.620 334 A CB -0.938 17.270 19.000 -1.320 0.000 0.822 334 A HN 0.385 nan 8.150 nan 0.000 0.443 335 C N -0.968 118.283 119.300 -0.082 0.000 2.413 335 C HA 0.003 4.469 4.460 0.010 0.000 0.277 335 C C 3.092 178.268 174.990 0.311 0.000 1.265 335 C CA 0.932 59.948 59.018 -0.003 0.000 1.752 335 C CB -1.323 26.355 27.740 -0.105 0.000 1.998 335 C HN 0.682 nan 8.230 nan 0.000 0.489 336 A N -1.363 121.582 122.820 0.209 0.000 2.238 336 A HA 0.047 4.373 4.320 0.010 0.000 0.208 336 A C 0.653 178.375 177.584 0.230 0.000 1.177 336 A CA 0.192 52.345 52.037 0.193 0.000 0.804 336 A CB -0.744 18.296 19.000 0.066 0.000 0.823 336 A HN 0.800 nan 8.150 nan 0.000 0.482 337 H N -0.523 118.693 119.070 0.243 0.000 2.871 337 H HA 0.192 4.753 4.556 0.009 0.000 0.355 337 H C 1.457 176.874 175.328 0.149 0.000 1.092 337 H CA 0.786 56.930 56.048 0.160 0.000 1.420 337 H CB 0.783 30.611 29.762 0.110 0.000 1.400 337 H HN 0.167 nan 8.280 nan 0.000 0.604 338 S N 3.772 119.326 115.700 -0.243 0.000 2.420 338 S HA -0.211 4.265 4.470 0.010 0.000 0.237 338 S C 1.737 176.401 174.600 0.106 0.000 1.023 338 S CA 1.125 59.289 58.200 -0.060 0.000 0.991 338 S CB -0.382 62.713 63.200 -0.174 0.000 0.792 338 S HN 0.677 nan 8.310 nan 0.000 0.488 339 F N 1.459 121.471 119.950 0.103 0.000 2.250 339 F HA -0.075 4.457 4.527 0.009 0.000 0.301 339 F C 1.021 176.635 175.800 -0.311 0.000 1.077 339 F CA 0.969 58.833 58.000 -0.226 0.000 1.348 339 F CB -0.362 38.311 39.000 -0.544 0.000 1.040 339 F HN 0.164 nan 8.300 nan 0.000 0.509 340 F N -0.004 119.975 119.950 0.048 0.000 2.732 340 F HA 0.114 4.647 4.527 0.010 0.000 0.303 340 F C 1.758 177.514 175.800 -0.075 0.000 1.110 340 F CA -0.225 57.728 58.000 -0.078 0.000 1.355 340 F CB -0.863 38.237 39.000 0.168 0.000 1.081 340 F HN -0.129 nan 8.300 nan 0.000 0.565 341 D N 0.675 121.111 120.400 0.060 0.000 2.149 341 D HA -0.227 4.419 4.640 0.010 0.000 0.198 341 D C 2.184 178.480 176.300 -0.006 0.000 0.990 341 D CA 1.186 55.207 54.000 0.035 0.000 0.839 341 D CB -0.165 40.636 40.800 0.002 0.000 0.948 341 D HN 0.434 nan 8.370 nan 0.000 0.460 342 E N 0.384 120.542 120.200 -0.070 0.000 2.118 342 E HA -0.148 4.208 4.350 0.010 0.000 0.195 342 E C 2.106 178.673 176.600 -0.054 0.000 0.992 342 E CA 0.552 56.902 56.400 -0.084 0.000 0.804 342 E CB -0.080 29.533 29.700 -0.145 0.000 0.741 342 E HN 0.262 nan 8.360 nan 0.000 0.458 343 L N 0.034 121.226 121.223 -0.052 0.000 2.191 343 L HA -0.103 4.243 4.340 0.010 0.000 0.212 343 L C 2.386 179.343 176.870 0.146 0.000 1.103 343 L CA 0.946 55.759 54.840 -0.045 0.000 0.769 343 L CB -0.285 41.649 42.059 -0.209 0.000 0.908 343 L HN 0.068 nan 8.230 nan 0.000 0.438 344 R N -0.452 120.144 120.500 0.160 0.000 2.310 344 R HA 0.016 4.362 4.340 0.010 0.000 0.202 344 R C 0.296 176.692 176.300 0.160 0.000 0.933 344 R CA -0.168 56.057 56.100 0.209 0.000 1.054 344 R CB -0.068 30.296 30.300 0.107 0.000 0.985 344 R HN 0.175 nan 8.270 nan 0.000 0.489 345 D N 1.551 121.990 120.400 0.065 0.000 2.348 345 D HA 0.021 4.666 4.640 0.010 0.000 0.253 345 D C -1.397 174.814 176.300 -0.148 0.000 1.161 345 D CA -2.065 51.911 54.000 -0.039 0.000 0.876 345 D CB 1.540 42.308 40.800 -0.054 0.000 1.160 345 D HN -0.044 nan 8.370 nan 0.000 0.459 346 P HA -0.120 nan 4.420 nan 0.000 0.221 346 P C 0.113 177.234 177.300 -0.298 0.000 1.145 346 P CA 1.083 63.755 63.100 -0.713 0.000 0.795 346 P CB 0.240 31.494 31.700 -0.744 0.000 0.775 347 N N -0.916 117.676 118.700 -0.179 0.000 2.280 347 N HA 0.076 4.822 4.740 0.010 0.000 0.192 347 N C 0.335 175.798 175.510 -0.080 0.000 1.109 347 N CA -0.307 52.678 53.050 -0.110 0.000 0.855 347 N CB 0.272 38.705 38.487 -0.090 0.000 0.974 347 N HN -0.050 nan 8.380 nan 0.000 0.482 348 V N 1.557 121.427 119.914 -0.074 0.000 2.788 348 V HA 0.019 4.145 4.120 0.010 0.000 0.307 348 V C -0.202 175.859 176.094 -0.055 0.000 1.069 348 V CA 0.548 62.809 62.300 -0.065 0.000 1.173 348 V CB 0.576 32.366 31.823 -0.055 0.000 0.925 348 V HN 0.131 nan 8.190 nan 0.000 0.492 349 K N 5.127 125.487 120.400 -0.068 0.000 2.509 349 K HA 0.515 4.841 4.320 0.010 0.000 0.266 349 K C -1.199 175.353 176.600 -0.080 0.000 0.987 349 K CA -0.768 55.485 56.287 -0.057 0.000 0.868 349 K CB 2.106 34.579 32.500 -0.044 0.000 1.421 349 K HN 0.560 nan 8.250 nan 0.000 0.444 350 L N 2.170 123.358 121.223 -0.058 0.000 2.395 350 L HA 0.196 4.541 4.340 0.010 0.000 0.269 350 L C -1.362 175.479 176.870 -0.049 0.000 1.133 350 L CA -1.758 53.043 54.840 -0.065 0.000 0.812 350 L CB 0.440 42.502 42.059 0.005 0.000 1.125 350 L HN 0.322 nan 8.230 nan 0.000 0.452 351 P HA -0.175 nan 4.420 nan 0.000 0.218 351 P C 0.633 177.956 177.300 0.039 0.000 1.146 351 P CA 1.369 64.460 63.100 -0.015 0.000 0.813 351 P CB -0.088 31.626 31.700 0.024 0.000 0.778 352 N N -2.175 116.562 118.700 0.063 0.000 2.383 352 N HA 0.079 4.825 4.740 0.010 0.000 0.192 352 N C 1.210 176.738 175.510 0.030 0.000 1.141 352 N CA 0.532 53.615 53.050 0.056 0.000 0.851 352 N CB -0.272 38.258 38.487 0.071 0.000 0.976 352 N HN 0.077 nan 8.380 nan 0.000 0.465 353 G N 0.868 109.677 108.800 0.015 0.000 2.241 353 G HA2 -0.307 3.659 3.960 0.010 0.000 0.244 353 G HA3 -0.307 3.659 3.960 0.010 0.000 0.244 353 G C 0.244 175.147 174.900 0.005 0.000 0.998 353 G CA -0.202 44.901 45.100 0.005 0.000 0.621 353 G HN 0.368 nan 8.290 nan 0.000 0.519 354 R N 1.054 121.561 120.500 0.013 0.000 2.707 354 R HA 0.378 4.724 4.340 0.010 0.000 0.270 354 R C -0.174 176.128 176.300 0.004 0.000 1.083 354 R CA -0.225 55.882 56.100 0.012 0.000 1.182 354 R CB 0.278 30.592 30.300 0.022 0.000 1.084 354 R HN 0.267 nan 8.270 nan 0.000 0.528 355 D N 0.895 121.298 120.400 0.004 0.000 2.358 355 D HA 0.043 4.689 4.640 0.010 0.000 0.244 355 D C 0.197 176.494 176.300 -0.004 0.000 1.163 355 D CA 0.118 54.118 54.000 0.001 0.000 0.945 355 D CB 0.822 41.628 40.800 0.010 0.000 1.152 355 D HN 0.474 nan 8.370 nan 0.000 0.451 356 T N -1.099 113.447 114.554 -0.014 0.000 2.856 356 T HA 0.326 4.682 4.350 0.010 0.000 0.306 356 T C -1.985 172.691 174.700 -0.040 0.000 1.062 356 T CA -1.157 60.922 62.100 -0.036 0.000 1.083 356 T CB 0.604 69.432 68.868 -0.066 0.000 0.984 356 T HN 0.182 nan 8.240 nan 0.000 0.542 357 P HA 0.377 nan 4.420 nan 0.000 0.289 357 P C -0.479 176.750 177.300 -0.117 0.000 1.299 357 P CA -0.716 62.349 63.100 -0.058 0.000 0.766 357 P CB 0.081 31.760 31.700 -0.035 0.000 1.226 358 A N 0.203 122.949 122.820 -0.123 0.000 2.548 358 A HA 0.199 4.525 4.320 0.010 0.000 0.247 358 A C 0.856 178.271 177.584 -0.282 0.000 1.067 358 A CA 0.300 52.230 52.037 -0.177 0.000 0.757 358 A CB -1.059 17.845 19.000 -0.160 0.000 0.996 358 A HN 0.551 nan 8.150 nan 0.000 0.504 359 L N 0.991 121.920 121.223 -0.490 0.000 3.284 359 L HA 0.236 4.581 4.340 0.010 0.000 0.294 359 L C 0.207 176.640 176.870 -0.729 0.000 1.183 359 L CA 0.325 54.750 54.840 -0.691 0.000 1.056 359 L CB 0.327 41.664 42.059 -1.205 0.000 1.513 359 L HN 0.801 nan 8.230 nan 0.000 0.601 360 F N -0.661 119.276 119.950 -0.022 0.000 2.724 360 F HA 0.182 4.715 4.527 0.009 0.000 0.310 360 F C 0.957 176.771 175.800 0.022 0.000 1.107 360 F CA -0.645 57.407 58.000 0.087 0.000 1.218 360 F CB 0.031 39.100 39.000 0.114 0.000 1.042 360 F HN 0.089 nan 8.300 nan 0.000 0.540 361 N N 0.614 119.269 118.700 -0.075 0.000 3.243 361 N HA 0.096 4.842 4.740 0.010 0.000 0.310 361 N C -0.625 174.819 175.510 -0.111 0.000 1.313 361 N CA -0.349 52.668 53.050 -0.056 0.000 1.204 361 N CB -0.315 38.105 38.487 -0.111 0.000 1.483 361 N HN 0.012 nan 8.380 nan 0.000 0.553 362 F N 1.242 121.236 119.950 0.073 0.000 2.471 362 F HA 0.107 4.638 4.527 0.007 0.000 0.353 362 F C 1.681 177.522 175.800 0.068 0.000 1.113 362 F CA -0.330 57.717 58.000 0.079 0.000 1.262 362 F CB 0.845 39.904 39.000 0.099 0.000 1.146 362 F HN 0.198 nan 8.300 nan 0.000 0.578 363 T N -1.884 112.834 114.554 0.274 0.000 2.948 363 T HA 0.259 4.615 4.350 0.010 0.000 0.285 363 T C 0.955 175.765 174.700 0.183 0.000 1.019 363 T CA -0.653 61.563 62.100 0.192 0.000 1.013 363 T CB 1.413 70.389 68.868 0.180 0.000 1.117 363 T HN 0.524 nan 8.240 nan 0.000 0.533 364 T N 0.535 115.163 114.554 0.122 0.000 2.746 364 T HA -0.147 4.208 4.350 0.010 0.000 0.267 364 T C 1.974 176.711 174.700 0.061 0.000 1.039 364 T CA 1.909 64.056 62.100 0.079 0.000 1.142 364 T CB -0.468 68.433 68.868 0.055 0.000 0.866 364 T HN 0.755 nan 8.240 nan 0.000 0.444 365 Q N 1.420 121.259 119.800 0.066 0.000 2.061 365 Q HA -0.139 4.206 4.340 0.010 0.000 0.204 365 Q C 2.107 178.099 176.000 -0.013 0.000 0.984 365 Q CA 2.020 57.809 55.803 -0.023 0.000 0.846 365 Q CB -0.367 28.366 28.738 -0.008 0.000 0.902 365 Q HN 0.625 nan 8.270 nan 0.000 0.421 366 E N -0.788 119.506 120.200 0.158 0.000 2.110 366 E HA -0.146 4.210 4.350 0.010 0.000 0.193 366 E C 1.503 178.204 176.600 0.170 0.000 0.988 366 E CA 1.117 57.663 56.400 0.243 0.000 0.804 366 E CB -0.038 29.927 29.700 0.441 0.000 0.745 366 E HN 0.452 nan 8.360 nan 0.000 0.458 367 L N 0.440 121.738 121.223 0.125 0.000 2.592 367 L HA 0.011 4.356 4.340 0.010 0.000 0.227 367 L C 2.314 179.182 176.870 -0.003 0.000 1.127 367 L CA 0.375 55.234 54.840 0.032 0.000 0.884 367 L CB 0.020 42.077 42.059 -0.004 0.000 1.065 367 L HN 0.133 nan 8.230 nan 0.000 0.457 368 S N -0.384 115.310 115.700 -0.009 0.000 2.407 368 S HA -0.270 4.206 4.470 0.010 0.000 0.235 368 S C 2.139 176.721 174.600 -0.030 0.000 1.036 368 S CA 1.602 59.783 58.200 -0.032 0.000 1.013 368 S CB -0.690 62.469 63.200 -0.067 0.000 0.820 368 S HN 0.560 nan 8.310 nan 0.000 0.476 369 S N 1.136 116.822 115.700 -0.023 0.000 2.507 369 S HA 0.051 4.526 4.470 0.010 0.000 0.235 369 S C 0.690 175.283 174.600 -0.012 0.000 0.988 369 S CA 0.653 58.846 58.200 -0.013 0.000 0.944 369 S CB -0.504 62.700 63.200 0.006 0.000 0.762 369 S HN 0.603 nan 8.310 nan 0.000 0.526 370 N N 0.216 118.904 118.700 -0.021 0.000 3.664 370 N HA 0.196 4.942 4.740 0.010 0.000 0.139 370 N C -2.885 172.601 175.510 -0.040 0.000 1.286 370 N CA -0.799 52.235 53.050 -0.026 0.000 1.541 370 N CB 0.396 38.869 38.487 -0.023 0.000 1.689 370 N HN -0.087 nan 8.380 nan 0.000 0.695 371 P HA -0.101 nan 4.420 nan 0.000 0.218 371 P C -1.423 175.847 177.300 -0.051 0.000 1.154 371 P CA 1.404 64.480 63.100 -0.039 0.000 0.872 371 P CB -0.445 31.241 31.700 -0.024 0.000 0.790 372 P HA -0.130 nan 4.420 nan 0.000 0.222 372 P C 1.321 178.586 177.300 -0.058 0.000 1.142 372 P CA 1.055 64.130 63.100 -0.042 0.000 0.788 372 P CB -0.611 31.070 31.700 -0.031 0.000 0.767 373 L N -1.459 119.719 121.223 -0.074 0.000 2.362 373 L HA -0.102 4.244 4.340 0.010 0.000 0.219 373 L C 2.336 179.125 176.870 -0.136 0.000 1.134 373 L CA 0.863 55.646 54.840 -0.095 0.000 0.807 373 L CB -0.919 41.076 42.059 -0.107 0.000 0.927 373 L HN -0.009 nan 8.230 nan 0.000 0.447 374 A N -0.228 122.505 122.820 -0.146 0.000 1.986 374 A HA -0.242 4.084 4.320 0.010 0.000 0.220 374 A C 2.326 179.847 177.584 -0.106 0.000 1.171 374 A CA 2.363 54.305 52.037 -0.159 0.000 0.640 374 A CB -0.789 18.151 19.000 -0.100 0.000 0.811 374 A HN 0.359 nan 8.150 nan 0.000 0.451 375 T N -0.223 114.284 114.554 -0.079 0.000 2.833 375 T HA -0.068 4.287 4.350 0.010 0.000 0.269 375 T C 1.647 176.310 174.700 -0.061 0.000 1.054 375 T CA 1.635 63.698 62.100 -0.061 0.000 1.135 375 T CB -0.310 68.529 68.868 -0.048 0.000 0.869 375 T HN 0.506 nan 8.240 nan 0.000 0.466 376 I N -0.236 120.298 120.570 -0.060 0.000 2.810 376 I HA 0.093 4.269 4.170 0.010 0.000 0.262 376 I C 1.944 178.050 176.117 -0.018 0.000 1.131 376 I CA 0.524 61.804 61.300 -0.034 0.000 1.453 376 I CB -0.108 37.884 38.000 -0.013 0.000 1.161 376 I HN 0.122 nan 8.210 nan 0.000 0.444 377 L N 0.940 122.131 121.223 -0.054 0.000 2.141 377 L HA -0.043 4.303 4.340 0.010 0.000 0.209 377 L C 0.782 177.727 176.870 0.124 0.000 1.094 377 L CA 1.024 55.864 54.840 0.000 0.000 0.763 377 L CB -0.128 41.675 42.059 -0.427 0.000 0.908 377 L HN 0.153 nan 8.230 nan 0.000 0.437 378 I N 1.610 122.163 120.570 -0.028 0.000 2.388 378 I HA 0.239 4.415 4.170 0.010 0.000 0.281 378 I C -2.087 173.870 176.117 -0.267 0.000 1.046 378 I CA -1.944 59.298 61.300 -0.096 0.000 1.187 378 I CB 1.058 39.059 38.000 0.000 0.000 1.351 378 I HN -0.147 nan 8.210 nan 0.000 0.472 379 P HA 0.184 nan 4.420 nan 0.000 0.272 379 P C -2.182 174.896 177.300 -0.371 0.000 1.240 379 P CA -1.190 61.661 63.100 -0.415 0.000 0.791 379 P CB 0.151 31.554 31.700 -0.495 0.000 0.978 380 P HA -0.225 nan 4.420 nan 0.000 0.217 380 P C 1.525 178.762 177.300 -0.104 0.000 1.158 380 P CA 1.827 64.869 63.100 -0.098 0.000 0.887 380 P CB -0.584 31.105 31.700 -0.018 0.000 0.792 381 H N -1.392 117.608 119.070 -0.117 0.000 2.529 381 H HA 0.295 4.857 4.556 0.010 0.000 0.277 381 H C 0.594 175.871 175.328 -0.084 0.000 0.999 381 H CA 0.362 56.358 56.048 -0.087 0.000 1.256 381 H CB -0.658 29.059 29.762 -0.075 0.000 1.402 381 H HN -0.035 nan 8.280 nan 0.000 0.566 382 A N 1.662 124.042 122.820 -0.734 0.000 2.407 382 A HA 0.286 4.612 4.320 0.010 0.000 0.248 382 A C 0.776 178.271 177.584 -0.148 0.000 1.082 382 A CA -0.031 51.731 52.037 -0.459 0.000 0.785 382 A CB -0.023 18.551 19.000 -0.711 0.000 1.020 382 A HN 0.586 nan 8.150 nan 0.000 0.489 383 R N -0.434 120.055 120.500 -0.019 0.000 3.847 383 R HA -0.163 4.183 4.340 0.010 0.000 0.304 383 R C -0.359 175.943 176.300 0.003 0.000 1.203 383 R CA 0.580 56.691 56.100 0.019 0.000 0.835 383 R CB -1.670 28.654 30.300 0.041 0.000 1.253 383 R HN 0.576 nan 8.270 nan 0.000 0.516 384 I N 2.329 122.895 120.570 -0.005 0.000 2.578 384 I HA -0.037 4.139 4.170 0.010 0.000 0.286 384 I C 0.804 176.927 176.117 0.010 0.000 1.126 384 I CA 0.916 62.216 61.300 -0.000 0.000 1.380 384 I CB 0.309 38.311 38.000 0.003 0.000 1.408 384 I HN 0.212 nan 8.210 nan 0.000 0.532 385 Q N 5.999 125.804 119.800 0.009 0.000 2.263 385 Q HA 0.758 5.104 4.340 0.010 0.000 0.262 385 Q C -1.544 174.461 176.000 0.009 0.000 0.984 385 Q CA -0.768 55.042 55.803 0.011 0.000 0.813 385 Q CB 1.815 30.561 28.738 0.014 0.000 1.299 385 Q HN 0.611 nan 8.270 nan 0.000 0.428 386 A N 2.487 125.312 122.820 0.008 0.000 2.240 386 A HA 0.808 5.134 4.320 0.010 0.000 0.292 386 A C 0.353 177.942 177.584 0.007 0.000 1.121 386 A CA -0.204 51.837 52.037 0.007 0.000 0.851 386 A CB 0.638 19.642 19.000 0.006 0.000 1.167 386 A HN 1.173 nan 8.150 nan 0.000 0.503 387 A N -0.409 122.415 122.820 0.007 0.000 2.842 387 A HA 0.635 4.960 4.320 0.010 0.000 0.298 387 A C 0.848 178.436 177.584 0.006 0.000 1.293 387 A CA 0.811 52.852 52.037 0.007 0.000 0.959 387 A CB -1.704 17.300 19.000 0.007 0.000 1.119 387 A HN 2.730 nan 8.150 nan 0.000 0.564 388 A N 0.000 122.824 122.820 0.006 0.000 2.254 388 A HA 0.000 4.326 4.320 0.010 0.000 0.244 388 A CA 0.000 52.040 52.037 0.005 0.000 0.836 388 A CB 0.000 19.003 19.000 0.006 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486