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 1q4l_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGXXXD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEXXXX XXXXXPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.592 174.600 -0.013 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 35 S CB 0.000 63.201 63.200 0.002 0.000 0.593 36 K N 1.066 121.459 120.400 -0.012 0.000 2.412 36 K HA 0.525 4.852 4.320 0.012 0.000 0.281 36 K C -1.320 175.253 176.600 -0.045 0.000 1.027 36 K CA -0.260 56.011 56.287 -0.027 0.000 0.989 36 K CB 0.411 32.900 32.500 -0.018 0.000 0.935 36 K HN 0.440 nan 8.250 nan 0.000 0.475 37 V N 4.135 123.999 119.914 -0.083 0.000 2.448 37 V HA 0.210 4.338 4.120 0.012 0.000 0.295 37 V C -0.421 175.533 176.094 -0.234 0.000 1.025 37 V CA -0.687 61.528 62.300 -0.141 0.000 0.859 37 V CB 1.950 33.701 31.823 -0.121 0.000 0.988 37 V HN 0.900 nan 8.190 nan 0.000 0.431 38 T N 3.710 118.007 114.554 -0.428 0.000 2.829 38 T HA 0.507 4.864 4.350 0.012 0.000 0.282 38 T C -0.075 174.236 174.700 -0.649 0.000 0.990 38 T CA -0.208 61.554 62.100 -0.564 0.000 1.028 38 T CB 1.228 69.631 68.868 -0.775 0.000 0.951 38 T HN 0.704 nan 8.240 nan 0.000 0.460 39 T N 3.014 117.302 114.554 -0.443 0.000 2.824 39 T HA 0.690 5.048 4.350 0.012 0.000 0.282 39 T C -0.236 174.229 174.700 -0.391 0.000 0.993 39 T CA -0.678 61.193 62.100 -0.381 0.000 0.967 39 T CB 1.199 69.916 68.868 -0.251 0.000 0.960 39 T HN 0.587 nan 8.240 nan 0.000 0.441 40 V N 0.109 119.761 119.914 -0.436 0.000 3.160 40 V HA 0.854 4.982 4.120 0.012 0.000 0.310 40 V C -0.962 174.906 176.094 -0.376 0.000 1.181 40 V CA -1.032 60.968 62.300 -0.499 0.000 1.047 40 V CB 2.014 33.230 31.823 -1.011 0.000 1.068 40 V HN 0.542 nan 8.190 nan 0.000 0.441 41 V N 2.204 121.940 119.914 -0.297 0.000 2.294 41 V HA 0.817 4.944 4.120 0.012 0.000 0.272 41 V C 0.582 176.581 176.094 -0.158 0.000 1.027 41 V CA 0.403 62.590 62.300 -0.189 0.000 0.823 41 V CB 0.433 32.192 31.823 -0.107 0.000 1.030 41 V HN 1.358 nan 8.190 nan 0.000 0.457 42 A N 3.724 126.430 122.820 -0.191 0.000 2.337 42 A HA 0.865 5.192 4.320 0.012 0.000 0.331 42 A C 0.139 177.651 177.584 -0.120 0.000 1.137 42 A CA -0.541 51.433 52.037 -0.106 0.000 0.807 42 A CB 1.278 20.259 19.000 -0.032 0.000 1.250 42 A HN 0.592 nan 8.150 nan 0.000 0.468 43 T N 3.331 117.726 114.554 -0.265 0.000 2.799 43 T HA 0.497 4.855 4.350 0.012 0.000 0.286 43 T C -2.588 172.100 174.700 -0.020 0.000 0.973 43 T CA -0.820 61.120 62.100 -0.267 0.000 1.035 43 T CB 1.080 69.526 68.868 -0.703 0.000 0.932 43 T HN 0.380 nan 8.240 nan 0.000 0.469 44 P HA 0.121 nan 4.420 nan 0.000 0.267 44 P C 1.119 178.504 177.300 0.141 0.000 1.200 44 P CA 0.011 63.186 63.100 0.125 0.000 0.772 44 P CB 0.452 32.204 31.700 0.088 0.000 0.855 45 G N 1.621 110.461 108.800 0.067 0.000 2.402 45 G HA2 -0.135 3.833 3.960 0.012 0.000 0.216 45 G HA3 -0.135 3.833 3.960 0.012 0.000 0.216 45 G C 0.243 175.196 174.900 0.087 0.000 1.162 45 G CA 0.861 46.039 45.100 0.129 0.000 0.777 45 G HN 0.476 nan 8.290 nan 0.000 0.539 46 Q N -1.670 118.151 119.800 0.035 0.000 2.351 46 Q HA 0.587 4.934 4.340 0.012 0.000 0.273 46 Q C 0.493 176.522 176.000 0.049 0.000 1.077 46 Q CA 0.280 56.105 55.803 0.037 0.000 0.843 46 Q CB 1.879 30.624 28.738 0.012 0.000 1.367 46 Q HN 0.603 nan 8.270 nan 0.000 0.449 47 G N 1.182 110.014 108.800 0.053 0.000 2.642 47 G HA2 -0.166 3.802 3.960 0.012 0.000 0.231 47 G HA3 -0.166 3.802 3.960 0.012 0.000 0.231 47 G C -2.096 172.842 174.900 0.065 0.000 1.338 47 G CA -0.662 44.470 45.100 0.053 0.000 0.883 47 G HN 0.695 nan 8.290 nan 0.000 0.570 48 P HA 0.102 nan 4.420 nan 0.000 0.259 48 P C -0.490 176.851 177.300 0.070 0.000 1.163 48 P CA 0.491 63.625 63.100 0.057 0.000 0.760 48 P CB 0.368 32.096 31.700 0.046 0.000 0.762 49 D N 4.232 124.677 120.400 0.076 0.000 2.671 49 D HA 0.018 4.666 4.640 0.012 0.000 0.228 49 D C -0.237 176.100 176.300 0.061 0.000 1.102 49 D CA -0.002 54.050 54.000 0.088 0.000 1.044 49 D CB -0.039 40.823 40.800 0.104 0.000 1.113 49 D HN 0.131 nan 8.370 nan 0.000 0.480 50 R N 2.717 123.248 120.500 0.051 0.000 2.402 50 R HA 0.316 4.664 4.340 0.012 0.000 0.290 50 R C -2.469 173.848 176.300 0.027 0.000 1.321 50 R CA -1.733 54.389 56.100 0.036 0.000 1.283 50 R CB 1.068 31.389 30.300 0.035 0.000 1.111 50 R HN 0.170 nan 8.270 nan 0.000 0.578 51 P HA -0.090 nan 4.420 nan 0.000 0.266 51 P C -0.382 176.905 177.300 -0.021 0.000 1.186 51 P CA 0.471 63.560 63.100 -0.018 0.000 0.767 51 P CB 0.593 32.276 31.700 -0.029 0.000 0.820 52 Q N -0.273 119.498 119.800 -0.049 0.000 2.456 52 Q HA 0.480 4.827 4.340 0.012 0.000 0.284 52 Q C -1.130 174.788 176.000 -0.137 0.000 1.061 52 Q CA -1.087 54.678 55.803 -0.065 0.000 0.799 52 Q CB 1.677 30.402 28.738 -0.023 0.000 1.445 52 Q HN 0.303 nan 8.270 nan 0.000 0.411 53 E N 0.761 120.885 120.200 -0.127 0.000 2.316 53 E HA 0.368 4.726 4.350 0.012 0.000 0.275 53 E C -0.903 175.572 176.600 -0.207 0.000 1.029 53 E CA -0.312 55.989 56.400 -0.165 0.000 0.871 53 E CB 1.478 31.103 29.700 -0.125 0.000 1.022 53 E HN 0.283 nan 8.360 nan 0.000 0.418 54 V N 2.492 122.243 119.914 -0.271 0.000 2.638 54 V HA 0.323 4.451 4.120 0.012 0.000 0.306 54 V C -0.435 175.525 176.094 -0.223 0.000 1.052 54 V CA -0.689 61.446 62.300 -0.275 0.000 0.885 54 V CB 2.229 33.780 31.823 -0.452 0.000 0.999 54 V HN 0.577 nan 8.190 nan 0.000 0.424 55 S N 3.451 119.063 115.700 -0.146 0.000 2.521 55 S HA 0.852 5.329 4.470 0.012 0.000 0.295 55 S C -1.320 173.249 174.600 -0.051 0.000 1.098 55 S CA -0.541 57.547 58.200 -0.187 0.000 0.999 55 S CB 1.432 64.533 63.200 -0.166 0.000 1.034 55 S HN 0.738 nan 8.310 nan 0.000 0.483 56 Y N -0.439 119.818 120.300 -0.071 0.000 2.609 56 Y HA 0.911 5.468 4.550 0.012 0.000 0.342 56 Y C -0.177 175.701 175.900 -0.037 0.000 1.058 56 Y CA -0.953 57.124 58.100 -0.038 0.000 1.055 56 Y CB 1.174 39.626 38.460 -0.013 0.000 1.292 56 Y HN 0.526 nan 8.280 nan 0.000 0.476 57 T N -0.562 114.132 114.554 0.232 0.000 2.731 57 T HA 0.388 4.745 4.350 0.012 0.000 0.300 57 T C -1.666 173.107 174.700 0.122 0.000 1.283 57 T CA -0.183 61.996 62.100 0.131 0.000 1.005 57 T CB 0.769 69.659 68.868 0.037 0.000 1.420 57 T HN 0.848 nan 8.240 nan 0.000 0.503 58 D N 1.264 121.708 120.400 0.074 0.000 2.705 58 D HA -0.103 4.545 4.640 0.012 0.000 0.240 58 D C -0.465 175.871 176.300 0.059 0.000 1.137 58 D CA 0.941 54.970 54.000 0.048 0.000 0.677 58 D CB -1.613 39.199 40.800 0.019 0.000 1.049 58 D HN 0.539 nan 8.370 nan 0.000 0.427 59 T N 1.275 115.887 114.554 0.096 0.000 2.738 59 T HA 0.278 4.635 4.350 0.012 0.000 0.293 59 T C 0.812 175.584 174.700 0.120 0.000 0.913 59 T CA -0.220 61.946 62.100 0.110 0.000 1.103 59 T CB 1.015 69.968 68.868 0.140 0.000 0.880 59 T HN 0.259 nan 8.240 nan 0.000 0.526 60 K N 1.416 121.882 120.400 0.110 0.000 2.328 60 K HA 0.645 4.973 4.320 0.012 0.000 0.246 60 K C -1.063 175.591 176.600 0.090 0.000 0.955 60 K CA -1.022 55.320 56.287 0.091 0.000 0.817 60 K CB 1.430 33.950 32.500 0.035 0.000 1.208 60 K HN 0.160 nan 8.250 nan 0.000 0.432 61 V N 3.559 123.469 119.914 -0.007 0.000 2.508 61 V HA 0.080 4.207 4.120 0.012 0.000 0.281 61 V C 0.926 176.939 176.094 -0.135 0.000 1.041 61 V CA -0.324 61.841 62.300 -0.226 0.000 1.016 61 V CB 0.373 32.030 31.823 -0.277 0.000 0.984 61 V HN 0.839 nan 8.190 nan 0.000 0.478 62 I N 2.472 122.963 120.570 -0.131 0.000 3.736 62 I HA 0.740 4.917 4.170 0.012 0.000 0.338 62 I C 0.562 176.643 176.117 -0.060 0.000 1.558 62 I CA 0.231 61.509 61.300 -0.037 0.000 1.147 62 I CB -0.084 37.960 38.000 0.073 0.000 1.275 62 I HN 0.754 nan 8.210 nan 0.000 0.454 63 G N 1.700 110.430 108.800 -0.117 0.000 2.297 63 G HA2 -0.114 3.854 3.960 0.012 0.000 0.209 63 G HA3 -0.114 3.854 3.960 0.012 0.000 0.209 63 G C -1.721 173.101 174.900 -0.130 0.000 1.267 63 G CA -0.600 44.437 45.100 -0.104 0.000 1.127 63 G HN 0.427 nan 8.290 nan 0.000 0.498 64 N N 0.159 118.796 118.700 -0.106 0.000 2.369 64 N HA 0.591 5.338 4.740 0.012 0.000 0.287 64 N C -0.394 175.062 175.510 -0.090 0.000 1.067 64 N CA 0.313 53.303 53.050 -0.099 0.000 0.888 64 N CB 1.891 40.321 38.487 -0.095 0.000 1.616 64 N HN 1.295 nan 8.380 nan 0.000 0.482 65 G N 0.773 109.531 108.800 -0.070 0.000 2.519 65 G HA2 0.475 4.442 3.960 0.012 0.000 0.307 65 G HA3 0.475 4.442 3.960 0.012 0.000 0.307 65 G C 0.440 175.281 174.900 -0.099 0.000 1.266 65 G CA -0.138 44.918 45.100 -0.074 0.000 0.970 65 G HN 0.542 nan 8.290 nan 0.000 0.481 66 S N -0.268 115.326 115.700 -0.177 0.000 2.729 66 S HA -0.315 4.163 4.470 0.012 0.000 0.537 66 S C 1.133 175.429 174.600 -0.507 0.000 0.916 66 S CA 2.720 60.673 58.200 -0.412 0.000 3.387 66 S CB -0.813 62.196 63.200 -0.318 0.000 2.354 66 S HN 0.621 nan 8.310 nan 0.000 0.564 67 F N 2.109 122.067 119.950 0.013 0.000 2.837 67 F HA 0.575 5.109 4.527 0.013 0.000 0.298 67 F C 0.997 176.825 175.800 0.047 0.000 1.161 67 F CA 0.329 58.344 58.000 0.026 0.000 1.353 67 F CB 0.500 39.515 39.000 0.025 0.000 0.951 67 F HN 0.476 nan 8.300 nan 0.000 0.508 68 G N -0.644 108.239 108.800 0.138 0.000 2.588 68 G HA2 0.584 4.551 3.960 0.012 0.000 0.281 68 G HA3 0.584 4.551 3.960 0.012 0.000 0.281 68 G C -1.906 173.034 174.900 0.067 0.000 1.223 68 G CA -0.580 44.602 45.100 0.136 0.000 0.871 68 G HN -0.193 nan 8.290 nan 0.000 0.492 69 V N 0.284 120.248 119.914 0.083 0.000 2.638 69 V HA 0.589 4.717 4.120 0.012 0.000 0.306 69 V C -0.304 175.805 176.094 0.025 0.000 1.052 69 V CA -0.679 61.615 62.300 -0.009 0.000 0.885 69 V CB 1.567 33.348 31.823 -0.070 0.000 0.999 69 V HN 0.628 nan 8.190 nan 0.000 0.424 70 V N 5.005 124.873 119.914 -0.078 0.000 2.439 70 V HA 0.539 4.666 4.120 0.012 0.000 0.282 70 V C -0.777 175.256 176.094 -0.102 0.000 1.039 70 V CA -0.525 61.781 62.300 0.010 0.000 0.913 70 V CB 1.067 32.893 31.823 0.005 0.000 0.983 70 V HN 0.736 nan 8.190 nan 0.000 0.460 71 Y N 1.806 122.094 120.300 -0.019 0.000 2.630 71 Y HA 0.623 5.180 4.550 0.012 0.000 0.337 71 Y C 0.162 176.049 175.900 -0.021 0.000 1.051 71 Y CA -1.015 57.070 58.100 -0.024 0.000 1.121 71 Y CB 1.508 39.937 38.460 -0.052 0.000 1.299 71 Y HN 0.567 nan 8.280 nan 0.000 0.498 72 Q N 1.193 121.076 119.800 0.138 0.000 2.365 72 Q HA 0.869 5.216 4.340 0.012 0.000 0.269 72 Q C -1.781 174.202 176.000 -0.029 0.000 1.061 72 Q CA -0.850 54.964 55.803 0.019 0.000 0.816 72 Q CB 2.271 30.969 28.738 -0.067 0.000 1.325 72 Q HN 0.885 nan 8.270 nan 0.000 0.446 73 A N 3.011 125.776 122.820 -0.091 0.000 2.602 73 A HA 0.634 4.961 4.320 0.012 0.000 0.290 73 A C -1.876 175.677 177.584 -0.052 0.000 1.114 73 A CA -0.782 51.216 52.037 -0.066 0.000 0.683 73 A CB 1.975 20.877 19.000 -0.163 0.000 1.281 73 A HN 0.634 nan 8.150 nan 0.000 0.416 74 K N 1.266 121.680 120.400 0.022 0.000 2.323 74 K HA 0.617 4.945 4.320 0.012 0.000 0.259 74 K C -1.274 175.381 176.600 0.093 0.000 0.947 74 K CA -0.529 55.773 56.287 0.026 0.000 0.819 74 K CB 0.888 33.391 32.500 0.005 0.000 1.109 74 K HN 0.670 nan 8.250 nan 0.000 0.429 75 L N 4.305 125.580 121.223 0.087 0.000 2.410 75 L HA 0.062 4.410 4.340 0.012 0.000 0.273 75 L C 1.394 178.303 176.870 0.064 0.000 1.152 75 L CA -0.849 54.056 54.840 0.108 0.000 0.855 75 L CB 0.652 42.777 42.059 0.110 0.000 1.129 75 L HN 0.867 nan 8.230 nan 0.000 0.463 76 C N 0.717 120.045 119.300 0.046 0.000 2.453 76 C HA -0.140 4.328 4.460 0.012 0.000 0.277 76 C C 2.361 177.359 174.990 0.013 0.000 1.262 76 C CA 0.575 59.603 59.018 0.016 0.000 1.718 76 C CB -0.830 26.903 27.740 -0.012 0.000 2.031 76 C HN 1.015 nan 8.230 nan 0.000 0.480 77 D N 2.347 122.756 120.400 0.015 0.000 2.137 77 D HA -0.197 4.450 4.640 0.012 0.000 0.189 77 D C 1.868 178.182 176.300 0.024 0.000 0.998 77 D CA 2.498 56.508 54.000 0.016 0.000 0.839 77 D CB -0.931 39.883 40.800 0.023 0.000 0.962 77 D HN 0.611 nan 8.370 nan 0.000 0.446 78 S N -1.575 114.147 115.700 0.037 0.000 2.548 78 S HA 0.364 4.841 4.470 0.012 0.000 0.215 78 S C 1.902 176.520 174.600 0.029 0.000 0.976 78 S CA 0.617 58.839 58.200 0.035 0.000 0.908 78 S CB 0.221 63.450 63.200 0.047 0.000 0.781 78 S HN 0.702 nan 8.310 nan 0.000 0.519 79 G N 1.389 110.206 108.800 0.029 0.000 2.166 79 G HA2 -0.347 3.621 3.960 0.012 0.000 0.260 79 G HA3 -0.347 3.621 3.960 0.012 0.000 0.260 79 G C -0.139 174.772 174.900 0.018 0.000 0.986 79 G CA 0.603 45.716 45.100 0.021 0.000 0.683 79 G HN 0.816 nan 8.290 nan 0.000 0.527 80 E N -0.065 120.153 120.200 0.030 0.000 2.343 80 E HA 0.540 4.897 4.350 0.012 0.000 0.269 80 E C 0.644 177.254 176.600 0.016 0.000 1.047 80 E CA -0.908 55.509 56.400 0.029 0.000 0.874 80 E CB 0.334 30.061 29.700 0.045 0.000 1.033 80 E HN 0.244 nan 8.360 nan 0.000 0.409 81 L N 4.598 125.816 121.223 -0.009 0.000 2.349 81 L HA 0.355 4.702 4.340 0.012 0.000 0.275 81 L C -0.104 176.771 176.870 0.009 0.000 1.115 81 L CA -0.581 54.208 54.840 -0.085 0.000 0.820 81 L CB 0.976 42.877 42.059 -0.264 0.000 1.135 81 L HN 0.489 nan 8.230 nan 0.000 0.445 82 V N 0.153 120.064 119.914 -0.006 0.000 3.130 82 V HA 0.936 5.064 4.120 0.012 0.000 0.310 82 V C -0.472 175.676 176.094 0.090 0.000 1.158 82 V CA -0.914 61.439 62.300 0.088 0.000 1.029 82 V CB 1.734 33.601 31.823 0.072 0.000 1.057 82 V HN 0.796 nan 8.190 nan 0.000 0.436 83 A N 1.849 124.754 122.820 0.141 0.000 2.337 83 A HA 0.950 5.277 4.320 0.012 0.000 0.331 83 A C -0.697 176.923 177.584 0.060 0.000 1.137 83 A CA -0.809 51.309 52.037 0.136 0.000 0.807 83 A CB 1.189 20.294 19.000 0.176 0.000 1.250 83 A HN 0.948 nan 8.150 nan 0.000 0.468 84 I N 1.864 122.467 120.570 0.055 0.000 2.448 84 I HA 0.274 4.451 4.170 0.012 0.000 0.281 84 I C -0.058 176.103 176.117 0.074 0.000 1.027 84 I CA -0.409 60.893 61.300 0.004 0.000 1.111 84 I CB 1.625 39.554 38.000 -0.118 0.000 1.236 84 I HN 0.726 nan 8.210 nan 0.000 0.452 85 K N 6.846 127.271 120.400 0.040 0.000 2.174 85 K HA 0.395 4.723 4.320 0.012 0.000 0.275 85 K C -0.622 175.997 176.600 0.033 0.000 1.015 85 K CA -0.479 55.849 56.287 0.068 0.000 0.933 85 K CB 1.326 33.859 32.500 0.055 0.000 1.025 85 K HN 0.550 nan 8.250 nan 0.000 0.463 86 K N 3.693 124.144 120.400 0.085 0.000 2.541 86 K HA 0.301 4.628 4.320 0.012 0.000 0.250 86 K C -1.462 175.233 176.600 0.159 0.000 0.950 86 K CA -0.803 55.516 56.287 0.053 0.000 0.805 86 K CB 1.557 34.040 32.500 -0.030 0.000 1.166 86 K HN 0.448 nan 8.250 nan 0.000 0.430 87 V N 1.513 121.554 119.914 0.211 0.000 2.962 87 V HA 0.559 4.687 4.120 0.012 0.000 0.313 87 V C -0.799 175.478 176.094 0.304 0.000 1.099 87 V CA -1.294 61.167 62.300 0.267 0.000 0.971 87 V CB 1.555 33.481 31.823 0.173 0.000 1.028 87 V HN 0.715 nan 8.190 nan 0.000 0.430 88 L N 2.642 123.977 121.223 0.187 0.000 2.456 88 L HA 0.464 4.811 4.340 0.012 0.000 0.272 88 L C 0.151 177.008 176.870 -0.021 0.000 1.189 88 L CA 0.887 55.673 54.840 -0.089 0.000 0.846 88 L CB 0.760 42.744 42.059 -0.124 0.000 1.111 88 L HN 1.024 nan 8.230 nan 0.000 0.475 89 Q N 2.311 122.094 119.800 -0.028 0.000 2.322 89 Q HA 0.210 4.558 4.340 0.012 0.000 0.265 89 Q C 0.487 176.515 176.000 0.046 0.000 0.985 89 Q CA -0.229 55.605 55.803 0.052 0.000 0.849 89 Q CB 1.258 30.097 28.738 0.167 0.000 1.274 89 Q HN 0.650 nan 8.270 nan 0.000 0.449 90 D N 2.558 122.998 120.400 0.067 0.000 2.157 90 D HA -0.234 4.414 4.640 0.012 0.000 0.191 90 D C 0.340 176.756 176.300 0.193 0.000 1.004 90 D CA 1.471 55.558 54.000 0.145 0.000 0.854 90 D CB 0.450 41.399 40.800 0.247 0.000 0.936 90 D HN 0.594 nan 8.370 nan 0.000 0.446 91 K N -1.742 118.745 120.400 0.145 0.000 3.376 91 K HA -0.181 4.147 4.320 0.012 0.000 0.326 91 K C 0.813 177.410 176.600 -0.005 0.000 0.744 91 K CA 1.095 57.415 56.287 0.054 0.000 1.436 91 K CB -0.960 31.550 32.500 0.016 0.000 1.298 91 K HN 0.175 nan 8.250 nan 0.000 0.463 92 R N -0.150 120.340 120.500 -0.017 0.000 2.696 92 R HA 0.314 4.661 4.340 0.012 0.000 0.355 92 R C -0.641 175.140 176.300 -0.866 0.000 1.138 92 R CA 0.128 55.999 56.100 -0.382 0.000 1.059 92 R CB -0.033 29.990 30.300 -0.462 0.000 1.380 92 R HN 0.034 nan 8.270 nan 0.000 0.578 93 F N -0.322 119.617 119.950 -0.018 0.000 2.635 93 F HA 0.308 4.840 4.527 0.008 0.000 0.314 93 F C 0.179 175.971 175.800 -0.013 0.000 1.119 93 F CA -1.202 56.787 58.000 -0.018 0.000 1.000 93 F CB 1.217 40.201 39.000 -0.027 0.000 1.278 93 F HN -0.429 nan 8.300 nan 0.000 0.446 94 K N 2.065 122.551 120.400 0.143 0.000 2.322 94 K HA 0.118 4.446 4.320 0.012 0.000 0.283 94 K C -0.161 176.477 176.600 0.062 0.000 1.042 94 K CA -0.263 56.072 56.287 0.080 0.000 0.958 94 K CB 0.824 33.349 32.500 0.042 0.000 0.984 94 K HN 0.601 nan 8.250 nan 0.000 0.473 95 N N 3.082 121.803 118.700 0.035 0.000 2.452 95 N HA -0.031 4.716 4.740 0.012 0.000 0.266 95 N C 0.968 176.454 175.510 -0.041 0.000 1.175 95 N CA 0.288 53.332 53.050 -0.011 0.000 0.945 95 N CB 0.546 39.022 38.487 -0.019 0.000 1.063 95 N HN 0.479 nan 8.380 nan 0.000 0.472 96 R N 3.206 123.679 120.500 -0.045 0.000 2.115 96 R HA -0.133 4.214 4.340 0.012 0.000 0.230 96 R C 1.577 177.855 176.300 -0.038 0.000 1.111 96 R CA 1.329 57.407 56.100 -0.038 0.000 0.976 96 R CB 0.052 30.332 30.300 -0.033 0.000 0.870 96 R HN 0.737 nan 8.270 nan 0.000 0.445 97 E N 0.290 120.470 120.200 -0.033 0.000 2.072 97 E HA -0.206 4.152 4.350 0.012 0.000 0.191 97 E C 1.968 178.523 176.600 -0.075 0.000 0.985 97 E CA 0.966 57.361 56.400 -0.007 0.000 0.801 97 E CB -0.067 29.656 29.700 0.039 0.000 0.750 97 E HN 0.257 nan 8.360 nan 0.000 0.452 98 L N 1.129 122.279 121.223 -0.122 0.000 2.046 98 L HA -0.200 4.148 4.340 0.012 0.000 0.208 98 L C 2.140 178.875 176.870 -0.225 0.000 1.077 98 L CA 1.724 56.427 54.840 -0.228 0.000 0.747 98 L CB -0.444 41.419 42.059 -0.327 0.000 0.896 98 L HN 0.127 nan 8.230 nan 0.000 0.432 99 Q N -0.291 119.417 119.800 -0.153 0.000 2.119 99 Q HA -0.096 4.251 4.340 0.012 0.000 0.201 99 Q C 2.415 178.347 176.000 -0.114 0.000 0.972 99 Q CA 1.957 57.689 55.803 -0.119 0.000 0.847 99 Q CB -0.354 28.343 28.738 -0.068 0.000 0.903 99 Q HN 0.603 nan 8.270 nan 0.000 0.433 100 I N 0.048 120.553 120.570 -0.108 0.000 2.353 100 I HA -0.220 3.957 4.170 0.012 0.000 0.248 100 I C 2.257 178.237 176.117 -0.228 0.000 1.119 100 I CA 0.746 61.968 61.300 -0.131 0.000 1.417 100 I CB -0.132 37.832 38.000 -0.061 0.000 1.078 100 I HN 0.187 nan 8.210 nan 0.000 0.421 101 M N -0.084 119.372 119.600 -0.241 0.000 2.132 101 M HA -0.150 4.337 4.480 0.012 0.000 0.263 101 M C 2.283 178.456 176.300 -0.212 0.000 1.065 101 M CA 1.564 56.688 55.300 -0.294 0.000 1.122 101 M CB -0.792 31.658 32.600 -0.250 0.000 1.365 101 M HN 0.183 nan 8.290 nan 0.000 0.411 102 R N 0.420 120.820 120.500 -0.167 0.000 2.249 102 R HA -0.136 4.211 4.340 0.012 0.000 0.230 102 R C 1.946 178.199 176.300 -0.079 0.000 1.121 102 R CA 0.877 56.918 56.100 -0.098 0.000 0.997 102 R CB -0.322 29.927 30.300 -0.085 0.000 0.867 102 R HN 0.390 nan 8.270 nan 0.000 0.465 103 K N 0.719 121.041 120.400 -0.129 0.000 2.358 103 K HA 0.123 4.450 4.320 0.012 0.000 0.197 103 K C -0.285 176.186 176.600 -0.215 0.000 1.025 103 K CA 0.049 56.257 56.287 -0.133 0.000 1.104 103 K CB 0.441 32.851 32.500 -0.149 0.000 0.855 103 K HN 0.031 nan 8.250 nan 0.000 0.531 104 L N 1.083 122.190 121.223 -0.194 0.000 2.334 104 L HA 0.395 4.743 4.340 0.012 0.000 0.276 104 L C -1.110 175.762 176.870 0.003 0.000 1.014 104 L CA -0.976 53.803 54.840 -0.101 0.000 0.815 104 L CB 1.704 43.654 42.059 -0.181 0.000 1.268 104 L HN -0.057 nan 8.230 nan 0.000 0.428 105 D N 1.300 121.768 120.400 0.113 0.000 2.337 105 D HA 0.257 4.904 4.640 0.012 0.000 0.238 105 D C -1.316 174.881 176.300 -0.171 0.000 1.331 105 D CA -0.147 53.845 54.000 -0.014 0.000 0.967 105 D CB 0.655 41.467 40.800 0.019 0.000 1.382 105 D HN 0.441 nan 8.370 nan 0.000 0.549 106 H N 2.142 120.994 119.070 -0.363 0.000 2.894 106 H HA 0.202 4.765 4.556 0.012 0.000 0.367 106 H C 1.285 176.444 175.328 -0.282 0.000 1.144 106 H CA -0.558 55.186 56.048 -0.506 0.000 1.180 106 H CB 1.742 30.954 29.762 -0.917 0.000 1.758 106 H HN 0.501 nan 8.280 nan 0.000 0.541 107 C N 2.427 121.480 119.300 -0.413 0.000 2.422 107 C HA 0.073 4.540 4.460 0.012 0.000 0.286 107 C C 1.000 175.975 174.990 -0.026 0.000 1.412 107 C CA 0.195 59.092 59.018 -0.202 0.000 1.786 107 C CB -0.746 26.828 27.740 -0.276 0.000 1.835 107 C HN 0.530 nan 8.230 nan 0.000 0.533 108 N N 0.961 119.790 118.700 0.215 0.000 2.273 108 N HA 0.419 5.167 4.740 0.012 0.000 0.231 108 N C -0.398 175.136 175.510 0.041 0.000 1.134 108 N CA 0.241 53.350 53.050 0.099 0.000 0.856 108 N CB 0.432 38.962 38.487 0.072 0.000 1.068 108 N HN 0.619 nan 8.380 nan 0.000 0.510 109 I N 0.336 120.937 120.570 0.051 0.000 2.569 109 I HA 0.176 4.354 4.170 0.012 0.000 0.290 109 I C 0.005 176.137 176.117 0.025 0.000 1.088 109 I CA -1.095 60.243 61.300 0.063 0.000 1.047 109 I CB 2.949 40.984 38.000 0.058 0.000 1.237 109 I HN -0.281 nan 8.210 nan 0.000 0.421 110 V N 6.749 126.696 119.914 0.055 0.000 2.788 110 V HA 0.118 4.245 4.120 0.012 0.000 0.307 110 V C 0.278 176.355 176.094 -0.028 0.000 1.069 110 V CA 0.338 62.647 62.300 0.016 0.000 1.173 110 V CB 0.973 32.822 31.823 0.043 0.000 0.925 110 V HN 0.832 nan 8.190 nan 0.000 0.492 111 R N 4.588 125.064 120.500 -0.041 0.000 2.428 111 R HA 0.526 4.874 4.340 0.012 0.000 0.294 111 R C -0.894 175.368 176.300 -0.064 0.000 1.000 111 R CA -0.938 55.121 56.100 -0.068 0.000 0.960 111 R CB 1.322 31.581 30.300 -0.067 0.000 1.076 111 R HN 0.739 nan 8.270 nan 0.000 0.475 112 L N 5.015 126.189 121.223 -0.081 0.000 2.283 112 L HA 0.269 4.616 4.340 0.012 0.000 0.287 112 L C 0.604 177.429 176.870 -0.075 0.000 1.073 112 L CA 0.497 55.305 54.840 -0.052 0.000 0.822 112 L CB 0.787 42.813 42.059 -0.055 0.000 1.186 112 L HN 0.736 nan 8.230 nan 0.000 0.436 113 R N 3.808 124.246 120.500 -0.104 0.000 2.090 113 R HA 0.198 4.545 4.340 0.012 0.000 0.219 113 R C -0.461 175.491 176.300 -0.580 0.000 1.100 113 R CA 0.792 56.680 56.100 -0.352 0.000 0.991 113 R CB 0.153 30.255 30.300 -0.331 0.000 0.893 113 R HN 0.561 nan 8.270 nan 0.000 0.443 114 Y N -1.188 119.178 120.300 0.108 0.000 2.705 114 Y HA 0.396 4.954 4.550 0.013 0.000 0.332 114 Y C -1.098 174.912 175.900 0.183 0.000 1.221 114 Y CA -1.652 56.515 58.100 0.112 0.000 1.059 114 Y CB 1.662 40.183 38.460 0.101 0.000 1.298 114 Y HN -0.082 nan 8.280 nan 0.000 0.459 115 F N 0.609 120.678 119.950 0.199 0.000 2.654 115 F HA 0.791 5.328 4.527 0.017 0.000 0.314 115 F C -2.001 173.792 175.800 -0.012 0.000 1.116 115 F CA -1.555 56.405 58.000 -0.066 0.000 1.017 115 F CB 1.244 40.172 39.000 -0.120 0.000 1.285 115 F HN 0.377 nan 8.300 nan 0.000 0.448 116 F N 0.450 120.326 119.950 -0.123 0.000 2.711 116 F HA 0.808 5.343 4.527 0.013 0.000 0.313 116 F C -2.320 173.311 175.800 -0.282 0.000 1.141 116 F CA -2.187 55.689 58.000 -0.207 0.000 0.941 116 F CB 1.001 39.944 39.000 -0.094 0.000 1.349 116 F HN 0.501 nan 8.300 nan 0.000 0.464 117 Y N 1.112 121.670 120.300 0.430 0.000 2.387 117 Y HA 0.698 5.254 4.550 0.010 0.000 0.330 117 Y C 0.368 176.498 175.900 0.384 0.000 1.133 117 Y CA -0.364 57.926 58.100 0.317 0.000 1.152 117 Y CB 2.031 40.617 38.460 0.211 0.000 1.215 117 Y HN 0.870 nan 8.280 nan 0.000 0.466 118 S N 0.171 116.147 115.700 0.460 0.000 2.651 118 S HA 0.897 5.374 4.470 0.012 0.000 0.279 118 S C -0.892 173.916 174.600 0.347 0.000 1.148 118 S CA -0.782 57.637 58.200 0.366 0.000 0.837 118 S CB 1.649 65.067 63.200 0.363 0.000 1.138 118 S HN 0.710 nan 8.310 nan 0.000 0.478 119 S N -0.334 115.531 115.700 0.275 0.000 2.740 119 S HA 1.025 5.503 4.470 0.012 0.000 0.300 119 S C 0.036 174.800 174.600 0.274 0.000 1.147 119 S CA -0.489 57.874 58.200 0.270 0.000 0.871 119 S CB 1.176 64.471 63.200 0.159 0.000 1.173 119 S HN 1.842 nan 8.310 nan 0.000 0.510 125 E N 2.105 122.296 120.200 -0.015 0.000 1.178 125 E HA -0.115 4.242 4.350 0.012 0.000 0.367 125 E C -0.524 176.014 176.600 -0.103 0.000 0.601 125 E CA 0.331 56.677 56.400 -0.091 0.000 1.383 125 E CB -0.327 29.295 29.700 -0.131 0.000 0.322 125 E HN 0.107 nan 8.360 nan 0.000 0.379 126 V N 4.573 124.413 119.914 -0.123 0.000 2.394 126 V HA 0.277 4.404 4.120 0.012 0.000 0.282 126 V C -0.495 175.553 176.094 -0.078 0.000 1.031 126 V CA -0.422 61.867 62.300 -0.019 0.000 0.881 126 V CB 0.411 32.261 31.823 0.045 0.000 0.982 126 V HN 0.524 nan 8.190 nan 0.000 0.451 127 Y N 4.328 124.727 120.300 0.166 0.000 2.341 127 Y HA 0.582 5.139 4.550 0.012 0.000 0.337 127 Y C -0.061 175.909 175.900 0.118 0.000 1.014 127 Y CA -0.766 57.411 58.100 0.128 0.000 1.111 127 Y CB 1.928 40.442 38.460 0.089 0.000 1.194 127 Y HN 0.523 nan 8.280 nan 0.000 0.462 128 L N 4.326 125.678 121.223 0.215 0.000 2.289 128 L HA 0.487 4.835 4.340 0.012 0.000 0.285 128 L C -1.336 175.441 176.870 -0.155 0.000 1.049 128 L CA -0.618 54.190 54.840 -0.054 0.000 0.804 128 L CB 0.593 42.642 42.059 -0.017 0.000 1.195 128 L HN 0.581 nan 8.230 nan 0.000 0.428 129 N N 5.464 123.903 118.700 -0.435 0.000 2.407 129 N HA 0.574 5.322 4.740 0.012 0.000 0.277 129 N C -1.430 173.810 175.510 -0.450 0.000 0.995 129 N CA -0.383 52.327 53.050 -0.567 0.000 0.903 129 N CB 1.646 39.398 38.487 -1.225 0.000 1.218 129 N HN 0.518 nan 8.380 nan 0.000 0.487 130 L N 1.675 122.772 121.223 -0.210 0.000 2.282 130 L HA 0.549 4.896 4.340 0.012 0.000 0.288 130 L C -0.507 176.341 176.870 -0.037 0.000 1.033 130 L CA -1.177 53.620 54.840 -0.073 0.000 0.807 130 L CB 1.319 43.359 42.059 -0.033 0.000 1.209 130 L HN 0.187 nan 8.230 nan 0.000 0.423 131 V N 5.540 125.484 119.914 0.049 0.000 2.320 131 V HA 0.335 4.463 4.120 0.012 0.000 0.265 131 V C 0.316 176.456 176.094 0.077 0.000 1.048 131 V CA -0.175 62.184 62.300 0.097 0.000 0.865 131 V CB 0.939 32.921 31.823 0.265 0.000 1.043 131 V HN 0.525 nan 8.190 nan 0.000 0.474 132 L N 2.799 124.055 121.223 0.054 0.000 2.335 132 L HA 0.643 4.991 4.340 0.012 0.000 0.268 132 L C 0.240 177.145 176.870 0.058 0.000 1.016 132 L CA -1.034 53.830 54.840 0.041 0.000 0.805 132 L CB 0.769 42.851 42.059 0.038 0.000 1.311 132 L HN 0.328 nan 8.230 nan 0.000 0.456 133 D N -0.235 120.188 120.400 0.038 0.000 2.423 133 D HA 0.029 4.677 4.640 0.012 0.000 0.238 133 D C -0.974 175.379 176.300 0.089 0.000 1.142 133 D CA 0.381 54.412 54.000 0.051 0.000 0.884 133 D CB 0.622 41.429 40.800 0.011 0.000 1.199 133 D HN 0.282 nan 8.370 nan 0.000 0.438 134 Y N 1.436 121.735 120.300 -0.003 0.000 2.330 134 Y HA 0.423 4.980 4.550 0.012 0.000 0.336 134 Y C -0.993 174.900 175.900 -0.011 0.000 1.036 134 Y CA -0.552 57.546 58.100 -0.004 0.000 1.125 134 Y CB 0.939 39.399 38.460 0.000 0.000 1.194 134 Y HN 0.044 nan 8.280 nan 0.000 0.469 135 V N 9.359 128.799 119.914 -0.791 0.000 2.525 135 V HA 0.262 4.389 4.120 0.012 0.000 0.299 135 V C -1.638 173.971 176.094 -0.808 0.000 1.034 135 V CA -1.452 60.501 62.300 -0.578 0.000 0.863 135 V CB 1.758 33.403 31.823 -0.297 0.000 0.999 135 V HN 0.793 nan 8.190 nan 0.000 0.423 136 P HA -0.115 nan 4.420 nan 0.000 0.216 136 P C 0.276 177.475 177.300 -0.168 0.000 1.153 136 P CA 1.462 64.410 63.100 -0.253 0.000 0.858 136 P CB 0.852 32.535 31.700 -0.029 0.000 0.789 137 E N -0.866 119.234 120.200 -0.167 0.000 2.355 137 E HA 0.427 4.784 4.350 0.012 0.000 0.261 137 E C -0.061 176.454 176.600 -0.142 0.000 0.943 137 E CA -0.375 55.952 56.400 -0.122 0.000 0.806 137 E CB 1.991 31.629 29.700 -0.103 0.000 1.286 137 E HN 0.070 nan 8.360 nan 0.000 0.424 138 T N -3.373 111.124 114.554 -0.096 0.000 2.916 138 T HA 0.349 4.706 4.350 0.012 0.000 0.292 138 T C 0.965 175.614 174.700 -0.085 0.000 1.055 138 T CA -0.692 61.353 62.100 -0.090 0.000 1.009 138 T CB 1.079 69.935 68.868 -0.020 0.000 1.118 138 T HN 0.035 nan 8.240 nan 0.000 0.497 139 V N 1.208 121.051 119.914 -0.119 0.000 2.626 139 V HA -0.066 4.062 4.120 0.012 0.000 0.252 139 V C 1.998 178.093 176.094 0.002 0.000 1.067 139 V CA 1.699 63.930 62.300 -0.115 0.000 1.081 139 V CB -1.342 30.398 31.823 -0.138 0.000 0.686 139 V HN 0.898 nan 8.190 nan 0.000 0.468 140 Y N 1.609 121.867 120.300 -0.070 0.000 2.036 140 Y HA -0.341 4.217 4.550 0.013 0.000 0.273 140 Y C 2.815 178.725 175.900 0.016 0.000 1.135 140 Y CA 2.544 60.632 58.100 -0.019 0.000 1.106 140 Y CB -0.366 38.075 38.460 -0.032 0.000 0.976 140 Y HN 0.083 nan 8.280 nan 0.000 0.483 141 R N -0.336 120.246 120.500 0.137 0.000 2.105 141 R HA -0.163 4.185 4.340 0.012 0.000 0.239 141 R C 2.116 178.423 176.300 0.011 0.000 1.135 141 R CA 1.824 57.956 56.100 0.054 0.000 0.967 141 R CB -0.668 29.707 30.300 0.126 0.000 0.861 141 R HN 0.395 nan 8.270 nan 0.000 0.442 142 V N 0.684 120.612 119.914 0.022 0.000 2.295 142 V HA -0.223 3.905 4.120 0.012 0.000 0.246 142 V C 2.390 178.594 176.094 0.183 0.000 1.049 142 V CA 1.962 64.312 62.300 0.083 0.000 1.024 142 V CB -0.615 31.231 31.823 0.038 0.000 0.648 142 V HN 0.596 nan 8.190 nan 0.000 0.447 143 A N -0.422 122.440 122.820 0.070 0.000 1.940 143 A HA -0.271 4.057 4.320 0.012 0.000 0.219 143 A C 2.384 180.015 177.584 0.078 0.000 1.176 143 A CA 2.068 54.150 52.037 0.076 0.000 0.631 143 A CB -0.590 18.408 19.000 -0.004 0.000 0.814 143 A HN 0.488 nan 8.150 nan 0.000 0.446 144 R N -1.359 119.110 120.500 -0.052 0.000 2.092 144 R HA -0.196 4.152 4.340 0.012 0.000 0.231 144 R C 2.125 178.440 176.300 0.025 0.000 1.119 144 R CA 1.815 57.865 56.100 -0.083 0.000 0.970 144 R CB -0.442 29.725 30.300 -0.221 0.000 0.864 144 R HN 0.829 nan 8.270 nan 0.000 0.440 145 H N -0.811 118.253 119.070 -0.010 0.000 2.267 145 H HA -0.201 4.362 4.556 0.012 0.000 0.297 145 H C 1.566 176.839 175.328 -0.091 0.000 1.080 145 H CA 2.479 58.492 56.048 -0.058 0.000 1.278 145 H CB -0.362 29.351 29.762 -0.082 0.000 1.365 145 H HN 0.220 nan 8.280 nan 0.000 0.489 146 Y N 0.155 120.543 120.300 0.147 0.000 2.165 146 Y HA -0.234 4.324 4.550 0.013 0.000 0.286 146 Y C 3.249 179.131 175.900 -0.030 0.000 1.155 146 Y CA 1.405 59.547 58.100 0.070 0.000 1.164 146 Y CB -0.889 37.636 38.460 0.109 0.000 0.978 146 Y HN 0.246 nan 8.280 nan 0.000 0.513 147 S N 0.219 115.990 115.700 0.117 0.000 2.365 147 S HA -0.246 4.231 4.470 0.012 0.000 0.221 147 S C 2.082 176.667 174.600 -0.025 0.000 1.037 147 S CA 1.936 60.158 58.200 0.037 0.000 1.060 147 S CB -0.283 62.925 63.200 0.012 0.000 0.974 147 S HN 0.560 nan 8.310 nan 0.000 0.427 148 R N 0.848 121.309 120.500 -0.066 0.000 2.328 148 R HA 0.186 4.533 4.340 0.012 0.000 0.207 148 R C 1.450 177.678 176.300 -0.120 0.000 1.056 148 R CA 0.955 57.006 56.100 -0.082 0.000 1.016 148 R CB -0.286 29.967 30.300 -0.078 0.000 0.872 148 R HN 0.324 nan 8.270 nan 0.000 0.471 149 A N 1.811 124.525 122.820 -0.177 0.000 2.379 149 A HA 0.161 4.489 4.320 0.012 0.000 0.236 149 A C -0.018 177.506 177.584 -0.099 0.000 1.272 149 A CA -0.484 51.438 52.037 -0.192 0.000 0.886 149 A CB -0.059 18.727 19.000 -0.356 0.000 0.962 149 A HN 0.353 nan 8.150 nan 0.000 0.504 150 K N -0.362 120.005 120.400 -0.054 0.000 3.077 150 K HA -0.174 4.153 4.320 0.012 0.000 0.264 150 K C -0.474 176.135 176.600 0.016 0.000 1.008 150 K CA 0.856 57.135 56.287 -0.013 0.000 0.740 150 K CB -1.186 31.304 32.500 -0.018 0.000 1.273 150 K HN 0.555 nan 8.250 nan 0.000 0.477 151 Q N -0.132 119.698 119.800 0.049 0.000 2.458 151 Q HA 0.415 4.762 4.340 0.012 0.000 0.282 151 Q C -0.145 175.990 176.000 0.224 0.000 1.106 151 Q CA -0.462 55.418 55.803 0.129 0.000 0.814 151 Q CB 2.316 31.132 28.738 0.130 0.000 1.425 151 Q HN 0.309 nan 8.270 nan 0.000 0.437 152 T N -1.374 113.316 114.554 0.227 0.000 2.815 152 T HA 0.380 4.737 4.350 0.012 0.000 0.289 152 T C -0.023 174.721 174.700 0.073 0.000 1.000 152 T CA -0.835 61.355 62.100 0.151 0.000 0.958 152 T CB 0.726 69.641 68.868 0.080 0.000 0.944 152 T HN 0.405 nan 8.240 nan 0.000 0.442 153 L N 4.819 125.922 121.223 -0.200 0.000 2.747 153 L HA 0.147 4.494 4.340 0.012 0.000 0.286 153 L C -2.210 174.556 176.870 -0.173 0.000 1.216 153 L CA -0.687 53.804 54.840 -0.582 0.000 0.930 153 L CB -0.474 41.272 42.059 -0.521 0.000 1.216 153 L HN 0.481 nan 8.230 nan 0.000 0.486 154 P HA -0.075 nan 4.420 nan 0.000 0.262 154 P C 1.003 178.269 177.300 -0.057 0.000 1.182 154 P CA -0.010 63.089 63.100 -0.003 0.000 0.761 154 P CB 0.579 32.301 31.700 0.037 0.000 0.795 155 V N 3.942 123.823 119.914 -0.055 0.000 2.546 155 V HA -0.249 3.879 4.120 0.012 0.000 0.254 155 V C 1.972 177.990 176.094 -0.127 0.000 1.076 155 V CA 1.694 63.968 62.300 -0.043 0.000 1.087 155 V CB -0.890 30.931 31.823 -0.004 0.000 0.674 155 V HN 0.587 nan 8.190 nan 0.000 0.470 156 I N -0.722 119.712 120.570 -0.226 0.000 2.226 156 I HA -0.225 3.952 4.170 0.012 0.000 0.245 156 I C 2.092 177.978 176.117 -0.384 0.000 1.100 156 I CA 1.891 62.989 61.300 -0.335 0.000 1.374 156 I CB -0.509 37.231 38.000 -0.433 0.000 1.057 156 I HN 0.361 nan 8.210 nan 0.000 0.413 157 Y N -0.004 120.099 120.300 -0.328 0.000 2.224 157 Y HA -0.153 4.404 4.550 0.012 0.000 0.289 157 Y C 2.630 178.139 175.900 -0.652 0.000 1.146 157 Y CA 1.643 59.358 58.100 -0.643 0.000 1.182 157 Y CB -1.223 36.810 38.460 -0.712 0.000 0.983 157 Y HN 0.010 nan 8.280 nan 0.000 0.524 158 V N 0.259 120.080 119.914 -0.154 0.000 2.392 158 V HA -0.334 3.793 4.120 0.012 0.000 0.249 158 V C 2.150 178.328 176.094 0.140 0.000 1.059 158 V CA 1.984 64.294 62.300 0.017 0.000 1.051 158 V CB -0.566 31.320 31.823 0.106 0.000 0.658 158 V HN 0.387 nan 8.190 nan 0.000 0.455 159 K N -0.197 120.214 120.400 0.018 0.000 1.984 159 K HA -0.096 4.231 4.320 0.012 0.000 0.209 159 K C 2.185 178.909 176.600 0.207 0.000 1.046 159 K CA 1.388 57.706 56.287 0.052 0.000 0.934 159 K CB -0.414 31.902 32.500 -0.307 0.000 0.717 159 K HN 0.300 nan 8.250 nan 0.000 0.438 160 L N 0.288 121.509 121.223 -0.003 0.000 2.013 160 L HA -0.259 4.088 4.340 0.012 0.000 0.212 160 L C 2.588 179.594 176.870 0.227 0.000 1.073 160 L CA 1.385 56.247 54.840 0.038 0.000 0.753 160 L CB -0.527 41.512 42.059 -0.033 0.000 0.890 160 L HN 0.218 nan 8.230 nan 0.000 0.432 161 Y N -1.474 118.895 120.300 0.114 0.000 2.163 161 Y HA -0.191 4.366 4.550 0.012 0.000 0.288 161 Y C 2.598 178.519 175.900 0.035 0.000 1.136 161 Y CA 0.661 58.795 58.100 0.056 0.000 1.147 161 Y CB -0.777 37.703 38.460 0.033 0.000 0.987 161 Y HN 0.118 nan 8.280 nan 0.000 0.509 162 M N -1.269 118.512 119.600 0.303 0.000 2.159 162 M HA -0.232 4.256 4.480 0.012 0.000 0.263 162 M C 2.171 178.542 176.300 0.118 0.000 1.063 162 M CA 1.288 56.714 55.300 0.210 0.000 1.110 162 M CB -1.660 31.258 32.600 0.531 0.000 1.374 162 M HN 0.372 nan 8.290 nan 0.000 0.411 163 Y N 1.506 121.752 120.300 -0.090 0.000 2.114 163 Y HA -0.273 4.286 4.550 0.015 0.000 0.284 163 Y C 2.419 178.211 175.900 -0.181 0.000 1.143 163 Y CA 2.053 59.850 58.100 -0.505 0.000 1.135 163 Y CB -0.347 37.738 38.460 -0.625 0.000 0.980 163 Y HN 0.326 nan 8.280 nan 0.000 0.499 164 Q N -0.555 119.278 119.800 0.055 0.000 2.124 164 Q HA -0.194 4.153 4.340 0.012 0.000 0.202 164 Q C 2.179 178.094 176.000 -0.142 0.000 0.977 164 Q CA 1.579 57.361 55.803 -0.035 0.000 0.850 164 Q CB -0.364 28.402 28.738 0.047 0.000 0.901 164 Q HN 0.518 nan 8.270 nan 0.000 0.429 165 L N -0.192 120.917 121.223 -0.190 0.000 2.046 165 L HA -0.136 4.212 4.340 0.012 0.000 0.208 165 L C 1.753 178.433 176.870 -0.317 0.000 1.077 165 L CA 1.727 56.388 54.840 -0.298 0.000 0.747 165 L CB -0.507 41.302 42.059 -0.417 0.000 0.896 165 L HN 0.045 nan 8.230 nan 0.000 0.432 166 F N 0.076 119.919 119.950 -0.179 0.000 2.186 166 F HA -0.080 4.453 4.527 0.010 0.000 0.299 166 F C 2.695 178.360 175.800 -0.224 0.000 1.090 166 F CA 1.293 59.179 58.000 -0.189 0.000 1.307 166 F CB -0.690 38.195 39.000 -0.191 0.000 1.019 166 F HN 0.043 nan 8.300 nan 0.000 0.489 167 R N 0.146 120.562 120.500 -0.141 0.000 2.073 167 R HA -0.171 4.177 4.340 0.012 0.000 0.234 167 R C 2.579 178.767 176.300 -0.187 0.000 1.134 167 R CA 1.819 57.844 56.100 -0.125 0.000 0.952 167 R CB -0.734 29.454 30.300 -0.185 0.000 0.850 167 R HN 0.384 nan 8.270 nan 0.000 0.433 168 S N 0.832 116.372 115.700 -0.268 0.000 2.383 168 S HA -0.146 4.331 4.470 0.012 0.000 0.229 168 S C 2.041 176.536 174.600 -0.175 0.000 1.030 168 S CA 1.109 59.100 58.200 -0.348 0.000 1.002 168 S CB -0.445 62.628 63.200 -0.211 0.000 0.829 168 S HN 0.264 nan 8.310 nan 0.000 0.467 169 L N 1.092 122.216 121.223 -0.166 0.000 2.072 169 L HA 0.051 4.398 4.340 0.012 0.000 0.205 169 L C 3.261 179.969 176.870 -0.270 0.000 1.079 169 L CA 1.032 55.699 54.840 -0.288 0.000 0.752 169 L CB -0.957 40.945 42.059 -0.261 0.000 0.906 169 L HN 0.486 nan 8.230 nan 0.000 0.436 170 A N -0.485 122.308 122.820 -0.046 0.000 1.940 170 A HA -0.297 4.030 4.320 0.012 0.000 0.219 170 A C 2.169 179.846 177.584 0.155 0.000 1.176 170 A CA 1.676 53.761 52.037 0.080 0.000 0.631 170 A CB -0.853 18.232 19.000 0.141 0.000 0.814 170 A HN 0.487 nan 8.150 nan 0.000 0.446 171 Y N 1.174 121.474 120.300 -0.000 0.000 2.092 171 Y HA -0.201 4.364 4.550 0.026 0.000 0.282 171 Y C 2.217 178.257 175.900 0.234 0.000 1.126 171 Y CA 2.186 60.346 58.100 0.099 0.000 1.111 171 Y CB -0.297 38.096 38.460 -0.112 0.000 0.987 171 Y HN 0.393 nan 8.280 nan 0.000 0.489 172 I N -2.068 118.561 120.570 0.098 0.000 2.286 172 I HA -0.281 3.897 4.170 0.012 0.000 0.248 172 I C 1.984 178.252 176.117 0.253 0.000 1.115 172 I CA 1.988 63.333 61.300 0.075 0.000 1.392 172 I CB -1.023 37.100 38.000 0.204 0.000 1.065 172 I HN 0.294 nan 8.210 nan 0.000 0.418 173 H N 1.450 120.604 119.070 0.140 0.000 2.421 173 H HA -0.120 4.443 4.556 0.012 0.000 0.298 173 H C 2.657 178.050 175.328 0.109 0.000 1.087 173 H CA 1.243 57.368 56.048 0.128 0.000 1.330 173 H CB 0.068 29.904 29.762 0.123 0.000 1.388 173 H HN 0.577 nan 8.280 nan 0.000 0.526 174 S N 0.569 116.399 115.700 0.218 0.000 2.465 174 S HA -0.161 4.317 4.470 0.012 0.000 0.241 174 S C 1.345 175.923 174.600 -0.036 0.000 1.000 174 S CA 1.000 59.237 58.200 0.063 0.000 0.964 174 S CB -0.447 62.748 63.200 -0.008 0.000 0.763 174 S HN 0.264 nan 8.310 nan 0.000 0.512 175 F N 1.568 121.480 119.950 -0.063 0.000 2.727 175 F HA 0.435 4.958 4.527 -0.007 0.000 0.302 175 F C 1.921 177.712 175.800 -0.014 0.000 1.097 175 F CA -0.099 57.862 58.000 -0.065 0.000 1.330 175 F CB 0.075 39.006 39.000 -0.115 0.000 1.084 175 F HN 0.371 nan 8.300 nan 0.000 0.578 176 G N 1.158 110.063 108.800 0.176 0.000 2.143 176 G HA2 -0.298 3.670 3.960 0.012 0.000 0.249 176 G HA3 -0.298 3.670 3.960 0.012 0.000 0.249 176 G C 0.228 175.196 174.900 0.114 0.000 0.981 176 G CA -0.074 45.089 45.100 0.106 0.000 0.665 176 G HN 0.302 nan 8.290 nan 0.000 0.528 177 I N 0.255 120.933 120.570 0.179 0.000 2.385 177 I HA 0.464 4.642 4.170 0.012 0.000 0.294 177 I C 0.602 176.871 176.117 0.254 0.000 0.988 177 I CA -0.804 60.602 61.300 0.176 0.000 1.265 177 I CB 1.637 39.733 38.000 0.160 0.000 1.388 177 I HN 0.200 nan 8.210 nan 0.000 0.480 178 C N 6.167 125.584 119.300 0.193 0.000 2.379 178 C HA 0.306 4.774 4.460 0.012 0.000 0.323 178 C C 1.658 176.772 174.990 0.207 0.000 1.262 178 C CA -0.427 58.729 59.018 0.231 0.000 1.581 178 C CB 0.586 28.416 27.740 0.149 0.000 2.221 178 C HN 0.889 nan 8.230 nan 0.000 0.497 179 H N 3.709 122.856 119.070 0.129 0.000 2.326 179 H HA 0.013 4.577 4.556 0.013 0.000 0.301 179 H C 1.235 176.540 175.328 -0.039 0.000 1.081 179 H CA 2.151 58.172 56.048 -0.044 0.000 1.334 179 H CB 0.113 29.772 29.762 -0.172 0.000 1.385 179 H HN 0.881 nan 8.280 nan 0.000 0.504 180 R N -0.112 120.496 120.500 0.180 0.000 3.951 180 R HA -0.189 4.158 4.340 0.012 0.000 0.352 180 R C -0.635 175.732 176.300 0.111 0.000 1.178 180 R CA 1.043 57.202 56.100 0.099 0.000 0.949 180 R CB -1.834 28.488 30.300 0.038 0.000 1.452 180 R HN 0.368 nan 8.270 nan 0.000 0.540 181 D N -0.029 120.551 120.400 0.300 0.000 3.279 181 D HA 0.151 4.798 4.640 0.012 0.000 0.336 181 D C -0.575 175.754 176.300 0.048 0.000 1.512 181 D CA -0.302 53.802 54.000 0.173 0.000 0.754 181 D CB 0.366 41.226 40.800 0.101 0.000 1.278 181 D HN 0.042 nan 8.370 nan 0.000 0.553 182 I N 2.760 123.291 120.570 -0.065 0.000 2.421 182 I HA 0.195 4.372 4.170 0.012 0.000 0.291 182 I C 0.572 176.495 176.117 -0.325 0.000 1.089 182 I CA 0.363 61.493 61.300 -0.283 0.000 1.354 182 I CB -0.204 37.672 38.000 -0.207 0.000 1.413 182 I HN 0.212 nan 8.210 nan 0.000 0.513 183 K N 6.371 126.505 120.400 -0.442 0.000 2.556 183 K HA 0.527 4.855 4.320 0.012 0.000 0.274 183 K C -2.847 173.487 176.600 -0.444 0.000 0.966 183 K CA -1.476 54.373 56.287 -0.731 0.000 0.865 183 K CB 1.468 33.614 32.500 -0.589 0.000 1.444 183 K HN -0.130 nan 8.250 nan 0.000 0.433 184 P HA -0.261 nan 4.420 nan 0.000 0.217 184 P C 1.201 178.465 177.300 -0.059 0.000 1.148 184 P CA 1.400 64.435 63.100 -0.109 0.000 0.834 184 P CB 0.206 31.957 31.700 0.086 0.000 0.783 185 Q N -0.341 119.402 119.800 -0.096 0.000 2.291 185 Q HA -0.089 4.258 4.340 0.012 0.000 0.205 185 Q C 0.943 176.853 176.000 -0.150 0.000 0.970 185 Q CA 1.431 57.145 55.803 -0.148 0.000 0.876 185 Q CB -0.937 27.638 28.738 -0.273 0.000 0.935 185 Q HN 0.169 nan 8.270 nan 0.000 0.455 186 N N -0.204 118.390 118.700 -0.177 0.000 2.279 186 N HA 0.170 4.918 4.740 0.012 0.000 0.226 186 N C -0.990 174.401 175.510 -0.199 0.000 1.126 186 N CA 0.111 53.056 53.050 -0.173 0.000 0.846 186 N CB 0.580 38.956 38.487 -0.185 0.000 1.050 186 N HN 0.231 nan 8.380 nan 0.000 0.502 187 L N 1.577 122.687 121.223 -0.188 0.000 2.353 187 L HA 0.447 4.795 4.340 0.012 0.000 0.270 187 L C -0.202 176.550 176.870 -0.197 0.000 1.003 187 L CA -0.427 54.291 54.840 -0.204 0.000 0.862 187 L CB 1.302 43.228 42.059 -0.222 0.000 1.221 187 L HN -0.195 nan 8.230 nan 0.000 0.430 188 L N 4.163 125.277 121.223 -0.183 0.000 2.395 188 L HA 0.556 4.904 4.340 0.012 0.000 0.269 188 L C -0.332 176.398 176.870 -0.234 0.000 1.133 188 L CA -0.448 54.276 54.840 -0.193 0.000 0.812 188 L CB 1.234 43.189 42.059 -0.172 0.000 1.125 188 L HN 0.459 nan 8.230 nan 0.000 0.452 189 L N 1.771 122.849 121.223 -0.242 0.000 2.422 189 L HA 0.417 4.764 4.340 0.012 0.000 0.264 189 L C -0.821 175.946 176.870 -0.172 0.000 0.984 189 L CA -0.597 54.089 54.840 -0.258 0.000 0.819 189 L CB 2.554 44.391 42.059 -0.371 0.000 1.330 189 L HN 0.555 nan 8.230 nan 0.000 0.410 190 D N 3.402 123.733 120.400 -0.115 0.000 2.329 190 D HA 0.262 4.910 4.640 0.012 0.000 0.232 190 D C -2.045 174.235 176.300 -0.033 0.000 1.088 190 D CA -1.752 52.209 54.000 -0.065 0.000 0.835 190 D CB 2.591 43.370 40.800 -0.035 0.000 1.078 190 D HN 0.172 nan 8.370 nan 0.000 0.495 191 P HA -0.122 nan 4.420 nan 0.000 0.215 191 P C 0.703 178.016 177.300 0.022 0.000 1.157 191 P CA 1.007 64.095 63.100 -0.020 0.000 0.874 191 P CB 0.411 32.093 31.700 -0.032 0.000 0.790 192 D N -1.411 119.005 120.400 0.025 0.000 2.149 192 D HA -0.087 4.560 4.640 0.012 0.000 0.201 192 D C 1.818 178.152 176.300 0.056 0.000 0.972 192 D CA 1.972 55.998 54.000 0.042 0.000 0.835 192 D CB -0.762 40.056 40.800 0.031 0.000 0.966 192 D HN 0.316 nan 8.370 nan 0.000 0.476 193 T N -2.797 111.786 114.554 0.049 0.000 3.044 193 T HA 0.467 4.825 4.350 0.012 0.000 0.250 193 T C 1.304 176.052 174.700 0.081 0.000 1.081 193 T CA 0.674 62.805 62.100 0.050 0.000 1.040 193 T CB 0.511 69.394 68.868 0.025 0.000 0.962 193 T HN 0.163 nan 8.240 nan 0.000 0.506 194 A N 0.074 122.967 122.820 0.122 0.000 2.887 194 A HA -0.097 4.231 4.320 0.012 0.000 0.257 194 A C 0.400 178.088 177.584 0.173 0.000 1.372 194 A CA 0.631 52.807 52.037 0.232 0.000 0.879 194 A CB -2.622 16.537 19.000 0.265 0.000 1.082 194 A HN 0.602 nan 8.150 nan 0.000 0.703 195 V N 0.228 120.180 119.914 0.063 0.000 2.583 195 V HA 0.545 4.672 4.120 0.012 0.000 0.287 195 V C 0.520 176.589 176.094 -0.040 0.000 1.051 195 V CA 0.549 62.856 62.300 0.013 0.000 1.010 195 V CB 1.579 33.392 31.823 -0.016 0.000 0.988 195 V HN 0.659 nan 8.190 nan 0.000 0.478 196 L N 5.831 127.025 121.223 -0.048 0.000 2.346 196 L HA 0.647 4.995 4.340 0.012 0.000 0.276 196 L C -0.509 176.304 176.870 -0.095 0.000 1.006 196 L CA -0.485 54.281 54.840 -0.125 0.000 0.817 196 L CB 1.517 43.492 42.059 -0.139 0.000 1.272 196 L HN 0.568 nan 8.230 nan 0.000 0.421 197 K N 4.626 124.959 120.400 -0.112 0.000 2.397 197 K HA 0.429 4.757 4.320 0.012 0.000 0.253 197 K C -1.377 175.178 176.600 -0.075 0.000 0.932 197 K CA -0.827 55.418 56.287 -0.070 0.000 0.795 197 K CB 2.482 34.949 32.500 -0.055 0.000 1.159 197 K HN 0.405 nan 8.250 nan 0.000 0.424 198 L N 3.765 124.966 121.223 -0.038 0.000 2.371 198 L HA 0.397 4.744 4.340 0.012 0.000 0.272 198 L C -0.401 176.524 176.870 0.093 0.000 1.124 198 L CA 0.191 54.998 54.840 -0.055 0.000 0.816 198 L CB 0.434 42.452 42.059 -0.069 0.000 1.129 198 L HN 0.931 nan 8.230 nan 0.000 0.448 199 C N 1.433 120.748 119.300 0.024 0.000 3.336 199 C HA 0.689 5.156 4.460 0.012 0.000 0.352 199 C C -0.360 174.691 174.990 0.102 0.000 1.567 199 C CA -0.760 58.355 59.018 0.162 0.000 1.328 199 C CB 1.221 29.002 27.740 0.067 0.000 1.922 199 C HN 0.956 nan 8.230 nan 0.000 0.439 200 D N -0.284 120.217 120.400 0.168 0.000 3.908 200 D HA -0.155 4.493 4.640 0.012 0.000 0.237 200 D C -0.598 175.646 176.300 -0.094 0.000 1.091 200 D CA 0.476 54.526 54.000 0.083 0.000 1.147 200 D CB -0.910 39.894 40.800 0.007 0.000 0.857 200 D HN 0.599 nan 8.370 nan 0.000 0.410 201 F N 0.322 120.244 119.950 -0.048 0.000 2.660 201 F HA 0.337 4.868 4.527 0.008 0.000 0.297 201 F C 2.290 178.032 175.800 -0.096 0.000 1.132 201 F CA 0.229 58.134 58.000 -0.158 0.000 1.372 201 F CB 0.583 39.532 39.000 -0.085 0.000 1.003 201 F HN 0.377 nan 8.300 nan 0.000 0.524 202 G N -0.777 108.076 108.800 0.088 0.000 2.586 202 G HA2 -0.130 3.838 3.960 0.012 0.000 0.215 202 G HA3 -0.130 3.838 3.960 0.012 0.000 0.215 202 G C 1.294 176.340 174.900 0.244 0.000 1.128 202 G CA 0.945 46.187 45.100 0.238 0.000 0.774 202 G HN 0.353 nan 8.290 nan 0.000 0.543 203 S N -0.659 115.050 115.700 0.016 0.000 2.666 203 S HA 0.532 5.009 4.470 0.012 0.000 0.239 203 S C 1.055 175.624 174.600 -0.052 0.000 1.031 203 S CA 0.003 58.210 58.200 0.012 0.000 1.015 203 S CB 0.864 64.039 63.200 -0.041 0.000 0.981 203 S HN 0.562 nan 8.310 nan 0.000 0.547 204 A N 2.291 125.049 122.820 -0.103 0.000 2.483 204 A HA 0.578 4.906 4.320 0.012 0.000 0.238 204 A C 0.166 177.775 177.584 0.042 0.000 1.070 204 A CA 0.262 52.280 52.037 -0.032 0.000 0.770 204 A CB 0.182 19.241 19.000 0.098 0.000 1.008 204 A HN 0.343 nan 8.150 nan 0.000 0.497 205 K N 1.065 121.503 120.400 0.063 0.000 2.557 205 K HA 0.375 4.703 4.320 0.012 0.000 0.261 205 K C -0.901 175.734 176.600 0.057 0.000 0.932 205 K CA -0.543 55.775 56.287 0.052 0.000 0.829 205 K CB 1.368 33.891 32.500 0.039 0.000 1.358 205 K HN 0.668 nan 8.250 nan 0.000 0.430 206 Q N 4.071 123.896 119.800 0.042 0.000 2.286 206 Q HA 0.209 4.556 4.340 0.012 0.000 0.265 206 Q C -1.236 174.772 176.000 0.014 0.000 1.080 206 Q CA 0.180 56.007 55.803 0.040 0.000 0.906 206 Q CB 0.392 29.151 28.738 0.034 0.000 1.227 206 Q HN 0.527 nan 8.270 nan 0.000 0.409 207 L N 5.118 126.346 121.223 0.008 0.000 2.260 207 L HA 0.399 4.746 4.340 0.012 0.000 0.289 207 L C -0.739 176.108 176.870 -0.039 0.000 1.057 207 L CA -0.974 53.845 54.840 -0.036 0.000 0.811 207 L CB 1.121 43.150 42.059 -0.050 0.000 1.184 207 L HN 0.434 nan 8.230 nan 0.000 0.429 208 V N 4.438 124.322 119.914 -0.050 0.000 2.347 208 V HA 0.265 4.393 4.120 0.012 0.000 0.280 208 V C 0.594 176.656 176.094 -0.052 0.000 1.021 208 V CA -0.721 61.555 62.300 -0.039 0.000 0.847 208 V CB 1.413 33.219 31.823 -0.028 0.000 0.990 208 V HN 0.700 nan 8.190 nan 0.000 0.444 209 R N 3.381 123.856 120.500 -0.042 0.000 2.501 209 R HA 0.257 4.604 4.340 0.012 0.000 0.319 209 R C 1.322 177.597 176.300 -0.040 0.000 0.913 209 R CA 1.498 57.572 56.100 -0.042 0.000 1.104 209 R CB -0.280 30.004 30.300 -0.027 0.000 0.901 209 R HN 1.127 nan 8.270 nan 0.000 0.407 210 G N 3.016 111.786 108.800 -0.050 0.000 2.339 210 G HA2 -0.222 3.745 3.960 0.012 0.000 0.209 210 G HA3 -0.222 3.745 3.960 0.012 0.000 0.209 210 G C -0.272 174.598 174.900 -0.050 0.000 1.015 210 G CA -0.156 44.919 45.100 -0.042 0.000 0.635 210 G HN 0.599 nan 8.290 nan 0.000 0.499 211 E N 1.611 121.774 120.200 -0.061 0.000 2.319 211 E HA 0.524 4.882 4.350 0.012 0.000 0.268 211 E C -2.540 174.001 176.600 -0.098 0.000 1.050 211 E CA -1.648 54.714 56.400 -0.064 0.000 0.878 211 E CB 1.378 31.044 29.700 -0.057 0.000 1.066 211 E HN 0.217 nan 8.360 nan 0.000 0.406 212 P HA 0.287 nan 4.420 nan 0.000 0.285 212 P C -1.145 176.074 177.300 -0.135 0.000 1.269 212 P CA -0.752 62.282 63.100 -0.111 0.000 0.844 212 P CB 0.911 32.576 31.700 -0.059 0.000 1.094 213 N N -0.257 118.328 118.700 -0.191 0.000 2.242 213 N HA 0.297 5.044 4.740 0.012 0.000 0.292 213 N C -0.791 174.706 175.510 -0.022 0.000 1.125 213 N CA -0.628 52.328 53.050 -0.156 0.000 0.783 213 N CB 2.118 40.398 38.487 -0.344 0.000 1.558 213 N HN 0.194 nan 8.380 nan 0.000 0.472 214 V N -0.071 119.809 119.914 -0.056 0.000 2.901 214 V HA 0.115 4.243 4.120 0.012 0.000 0.307 214 V C 1.223 177.260 176.094 -0.095 0.000 1.084 214 V CA 0.181 62.358 62.300 -0.204 0.000 1.184 214 V CB 0.711 32.108 31.823 -0.709 0.000 0.941 214 V HN 0.861 nan 8.190 nan 0.000 0.493 215 S N 1.831 117.481 115.700 -0.083 0.000 2.554 215 S HA 0.160 4.638 4.470 0.012 0.000 0.226 215 S C 0.726 175.299 174.600 -0.046 0.000 0.980 215 S CA 0.239 58.435 58.200 -0.006 0.000 0.939 215 S CB -0.551 62.710 63.200 0.101 0.000 0.832 215 S HN 1.151 nan 8.310 nan 0.000 0.486 216 Y N 1.363 121.685 120.300 0.035 0.000 2.583 216 Y HA 0.629 5.189 4.550 0.016 0.000 0.294 216 Y C 0.085 175.988 175.900 0.004 0.000 1.170 216 Y CA -2.102 56.005 58.100 0.011 0.000 1.265 216 Y CB -1.235 37.237 38.460 0.020 0.000 1.119 216 Y HN 0.264 nan 8.280 nan 0.000 0.522 217 I N -2.079 118.431 120.570 -0.101 0.000 2.934 217 I HA 0.613 4.790 4.170 0.012 0.000 0.315 217 I C 0.381 176.478 176.117 -0.033 0.000 0.997 217 I CA -1.710 59.561 61.300 -0.048 0.000 1.184 217 I CB 0.807 38.755 38.000 -0.086 0.000 1.400 217 I HN 0.170 nan 8.210 nan 0.000 0.549 218 C N 1.935 121.235 119.300 -0.001 0.000 0.169 218 C HA -0.076 4.391 4.460 0.012 0.000 0.017 218 C C 0.490 175.511 174.990 0.053 0.000 0.171 218 C CA 0.075 59.111 59.018 0.029 0.000 0.501 218 C CB -2.026 25.721 27.740 0.010 0.000 3.212 218 C HN 1.114 nan 8.230 nan 0.000 1.118 219 S N 5.031 120.784 115.700 0.088 0.000 2.593 219 S HA 0.473 4.951 4.470 0.012 0.000 0.269 219 S C 0.307 174.967 174.600 0.099 0.000 1.334 219 S CA -0.151 58.099 58.200 0.083 0.000 1.015 219 S CB 0.722 63.985 63.200 0.104 0.000 0.912 219 S HN 0.963 nan 8.310 nan 0.000 0.541 220 R N 0.786 121.261 120.500 -0.041 0.000 2.623 220 R HA 0.088 4.435 4.340 0.012 0.000 0.271 220 R C -0.308 175.863 176.300 -0.214 0.000 1.043 220 R CA 0.266 56.293 56.100 -0.122 0.000 1.083 220 R CB -0.342 29.815 30.300 -0.239 0.000 0.974 220 R HN 0.974 nan 8.270 nan 0.000 0.436 221 Y N -0.646 119.573 120.300 -0.135 0.000 3.727 221 Y HA -0.358 4.199 4.550 0.012 0.000 0.381 221 Y C 0.387 176.063 175.900 -0.373 0.000 1.312 221 Y CA 0.833 58.733 58.100 -0.333 0.000 1.876 221 Y CB -1.411 36.612 38.460 -0.728 0.000 0.856 221 Y HN 0.638 nan 8.280 nan 0.000 0.423 222 Y N 0.858 121.370 120.300 0.353 0.000 2.467 222 Y HA 0.258 4.815 4.550 0.012 0.000 0.250 222 Y C 0.961 177.084 175.900 0.372 0.000 1.155 222 Y CA -0.420 57.886 58.100 0.342 0.000 1.249 222 Y CB 0.245 38.828 38.460 0.205 0.000 1.146 222 Y HN -0.122 nan 8.280 nan 0.000 0.524 223 R N 1.412 122.101 120.500 0.315 0.000 2.389 223 R HA 0.507 4.855 4.340 0.012 0.000 0.295 223 R C 0.283 176.518 176.300 -0.109 0.000 1.075 223 R CA -0.143 56.026 56.100 0.114 0.000 1.005 223 R CB 0.707 31.010 30.300 0.004 0.000 0.987 223 R HN 0.122 nan 8.270 nan 0.000 0.452 224 A N 5.137 127.749 122.820 -0.347 0.000 2.445 224 A HA 0.210 4.538 4.320 0.012 0.000 0.242 224 A C -1.411 175.721 177.584 -0.753 0.000 1.075 224 A CA -1.303 50.117 52.037 -1.028 0.000 0.777 224 A CB 0.130 18.838 19.000 -0.486 0.000 1.013 224 A HN 0.473 nan 8.150 nan 0.000 0.493 225 P HA -0.269 nan 4.420 nan 0.000 0.215 225 P C 1.374 178.546 177.300 -0.213 0.000 1.163 225 P CA 1.907 64.704 63.100 -0.506 0.000 0.894 225 P CB 0.026 31.550 31.700 -0.293 0.000 0.791 226 E N 0.035 120.203 120.200 -0.053 0.000 2.209 226 E HA -0.179 4.178 4.350 0.012 0.000 0.196 226 E C 1.968 178.590 176.600 0.037 0.000 0.993 226 E CA 1.241 57.710 56.400 0.115 0.000 0.819 226 E CB -1.322 28.441 29.700 0.106 0.000 0.745 226 E HN 0.304 nan 8.360 nan 0.000 0.477 227 L N 0.351 121.500 121.223 -0.122 0.000 2.072 227 L HA -0.037 4.311 4.340 0.012 0.000 0.205 227 L C 2.782 179.590 176.870 -0.104 0.000 1.079 227 L CA 0.755 55.509 54.840 -0.143 0.000 0.752 227 L CB -0.325 41.594 42.059 -0.234 0.000 0.906 227 L HN 0.055 nan 8.230 nan 0.000 0.436 228 I N -0.741 119.709 120.570 -0.200 0.000 2.226 228 I HA -0.288 3.889 4.170 0.012 0.000 0.245 228 I C 1.697 177.697 176.117 -0.195 0.000 1.100 228 I CA 1.371 62.522 61.300 -0.249 0.000 1.374 228 I CB -0.226 37.517 38.000 -0.429 0.000 1.057 228 I HN 0.104 nan 8.210 nan 0.000 0.413 229 F N 1.375 121.306 119.950 -0.032 0.000 2.802 229 F HA 0.156 4.689 4.527 0.011 0.000 0.302 229 F C 1.847 177.659 175.800 0.019 0.000 1.211 229 F CA 0.546 58.545 58.000 -0.001 0.000 1.431 229 F CB -1.034 37.969 39.000 0.005 0.000 1.114 229 F HN 0.215 nan 8.300 nan 0.000 0.567 230 G N 0.076 108.966 108.800 0.149 0.000 2.166 230 G HA2 -0.230 3.737 3.960 0.012 0.000 0.260 230 G HA3 -0.230 3.737 3.960 0.012 0.000 0.260 230 G C 0.627 175.612 174.900 0.141 0.000 0.986 230 G CA 0.011 45.188 45.100 0.129 0.000 0.683 230 G HN 0.719 nan 8.290 nan 0.000 0.527 231 A N -0.144 122.775 122.820 0.164 0.000 2.531 231 A HA 0.569 4.897 4.320 0.012 0.000 0.236 231 A C 1.524 179.247 177.584 0.231 0.000 1.062 231 A CA 1.740 53.881 52.037 0.173 0.000 0.760 231 A CB 0.238 19.352 19.000 0.190 0.000 0.995 231 A HN 1.653 nan 8.150 nan 0.000 0.501 232 T N -2.008 112.633 114.554 0.145 0.000 3.043 232 T HA 0.147 4.504 4.350 0.012 0.000 0.272 232 T C 0.168 174.796 174.700 -0.120 0.000 0.990 232 T CA 0.522 62.669 62.100 0.079 0.000 0.897 232 T CB 0.033 68.919 68.868 0.030 0.000 1.111 232 T HN 0.688 nan 8.240 nan 0.000 0.529 233 D N 1.155 121.519 120.400 -0.060 0.000 2.525 233 D HA 0.089 4.737 4.640 0.012 0.000 0.229 233 D C 0.245 176.481 176.300 -0.106 0.000 1.202 233 D CA -0.801 53.123 54.000 -0.127 0.000 0.828 233 D CB -0.975 39.797 40.800 -0.046 0.000 1.008 233 D HN 0.624 nan 8.370 nan 0.000 0.493 234 Y N 0.531 120.833 120.300 0.003 0.000 2.379 234 Y HA 0.454 5.015 4.550 0.018 0.000 0.337 234 Y C 0.930 176.831 175.900 0.001 0.000 1.238 234 Y CA -0.974 57.132 58.100 0.008 0.000 1.405 234 Y CB 0.191 38.657 38.460 0.009 0.000 1.310 234 Y HN -0.057 nan 8.280 nan 0.000 0.569 235 T N -2.017 112.655 114.554 0.198 0.000 2.889 235 T HA 0.288 4.646 4.350 0.012 0.000 0.278 235 T C 0.809 175.590 174.700 0.134 0.000 0.995 235 T CA -0.454 61.705 62.100 0.098 0.000 0.966 235 T CB 0.987 69.886 68.868 0.052 0.000 1.237 235 T HN 0.647 nan 8.240 nan 0.000 0.591 236 S N 0.637 116.325 115.700 -0.019 0.000 2.537 236 S HA -0.050 4.427 4.470 0.012 0.000 0.240 236 S C 2.044 176.634 174.600 -0.017 0.000 0.981 236 S CA 0.923 59.019 58.200 -0.173 0.000 0.948 236 S CB -0.800 61.948 63.200 -0.753 0.000 0.759 236 S HN 0.862 nan 8.310 nan 0.000 0.531 237 S N 1.809 117.563 115.700 0.091 0.000 2.595 237 S HA -0.032 4.445 4.470 0.012 0.000 0.235 237 S C 1.664 176.409 174.600 0.241 0.000 0.974 237 S CA 0.521 58.834 58.200 0.187 0.000 0.942 237 S CB -0.959 62.347 63.200 0.177 0.000 0.766 237 S HN 0.780 nan 8.310 nan 0.000 0.536 238 I N -0.861 119.828 120.570 0.198 0.000 2.439 238 I HA -0.041 4.136 4.170 0.012 0.000 0.251 238 I C 1.542 177.815 176.117 0.260 0.000 1.139 238 I CA 1.334 62.743 61.300 0.181 0.000 1.438 238 I CB -0.456 37.556 38.000 0.020 0.000 1.085 238 I HN -0.032 nan 8.210 nan 0.000 0.427 239 D N 1.561 122.124 120.400 0.272 0.000 2.144 239 D HA -0.095 4.553 4.640 0.012 0.000 0.200 239 D C 2.508 178.981 176.300 0.289 0.000 0.978 239 D CA 1.233 55.400 54.000 0.278 0.000 0.833 239 D CB -0.128 40.900 40.800 0.379 0.000 0.961 239 D HN 0.309 nan 8.370 nan 0.000 0.470 240 V N 0.815 120.942 119.914 0.354 0.000 2.358 240 V HA -0.176 3.951 4.120 0.012 0.000 0.246 240 V C 2.160 178.460 176.094 0.343 0.000 1.047 240 V CA 1.141 63.660 62.300 0.365 0.000 1.035 240 V CB -0.421 31.606 31.823 0.340 0.000 0.658 240 V HN 0.399 nan 8.190 nan 0.000 0.452 241 W N 1.107 122.525 121.300 0.197 0.000 2.358 241 W HA -0.201 4.466 4.660 0.011 0.000 0.303 241 W C 2.450 179.097 176.519 0.213 0.000 1.208 241 W CA 2.036 59.499 57.345 0.197 0.000 1.274 241 W CB -0.511 29.051 29.460 0.170 0.000 1.138 241 W HN 0.328 nan 8.180 nan 0.000 0.515 242 S N 1.129 117.091 115.700 0.436 0.000 2.359 242 S HA -0.182 4.295 4.470 0.012 0.000 0.224 242 S C 2.165 176.849 174.600 0.140 0.000 1.035 242 S CA 1.972 60.370 58.200 0.330 0.000 1.018 242 S CB -0.918 62.422 63.200 0.233 0.000 0.876 242 S HN 0.360 nan 8.310 nan 0.000 0.448 243 A N 1.469 124.337 122.820 0.080 0.000 1.933 243 A HA 0.063 4.390 4.320 0.012 0.000 0.218 243 A C 2.342 179.934 177.584 0.014 0.000 1.175 243 A CA 1.722 53.735 52.037 -0.041 0.000 0.628 243 A CB -1.414 17.509 19.000 -0.128 0.000 0.814 243 A HN 0.527 nan 8.150 nan 0.000 0.444 244 G N -0.954 107.874 108.800 0.047 0.000 2.442 244 G HA2 -0.268 3.700 3.960 0.012 0.000 0.219 244 G HA3 -0.268 3.700 3.960 0.012 0.000 0.219 244 G C 1.527 176.368 174.900 -0.099 0.000 1.141 244 G CA 1.328 46.401 45.100 -0.046 0.000 0.763 244 G HN 0.530 nan 8.290 nan 0.000 0.554 245 C N -0.238 119.017 119.300 -0.075 0.000 2.435 245 C HA 0.074 4.542 4.460 0.012 0.000 0.279 245 C C 3.020 178.089 174.990 0.131 0.000 1.321 245 C CA 0.453 59.482 59.018 0.018 0.000 1.752 245 C CB -0.732 27.154 27.740 0.244 0.000 1.959 245 C HN 0.289 nan 8.230 nan 0.000 0.500 246 V N 0.765 120.748 119.914 0.115 0.000 2.379 246 V HA -0.152 3.975 4.120 0.012 0.000 0.245 246 V C 2.323 178.438 176.094 0.035 0.000 1.044 246 V CA 1.731 64.073 62.300 0.070 0.000 1.036 246 V CB -0.648 31.141 31.823 -0.057 0.000 0.664 246 V HN 0.507 nan 8.190 nan 0.000 0.453 247 L N 1.173 122.397 121.223 0.002 0.000 1.976 247 L HA -0.085 4.263 4.340 0.012 0.000 0.209 247 L C 2.504 179.349 176.870 -0.043 0.000 1.071 247 L CA 2.529 57.357 54.840 -0.020 0.000 0.746 247 L CB -1.049 40.983 42.059 -0.047 0.000 0.890 247 L HN 0.205 nan 8.230 nan 0.000 0.432 248 A N -0.823 121.982 122.820 -0.025 0.000 1.917 248 A HA -0.323 4.005 4.320 0.012 0.000 0.219 248 A C 2.336 179.992 177.584 0.119 0.000 1.182 248 A CA 2.107 54.204 52.037 0.099 0.000 0.633 248 A CB -0.879 18.176 19.000 0.091 0.000 0.819 248 A HN 0.679 nan 8.150 nan 0.000 0.448 249 E N -0.308 119.925 120.200 0.055 0.000 2.077 249 E HA -0.139 4.218 4.350 0.012 0.000 0.193 249 E C 1.930 178.566 176.600 0.061 0.000 0.989 249 E CA 1.005 57.440 56.400 0.059 0.000 0.800 249 E CB -0.195 29.572 29.700 0.111 0.000 0.746 249 E HN 0.649 nan 8.360 nan 0.000 0.452 250 L N 0.465 121.717 121.223 0.049 0.000 2.093 250 L HA -0.179 4.169 4.340 0.012 0.000 0.208 250 L C 2.440 179.321 176.870 0.018 0.000 1.085 250 L CA 0.753 55.612 54.840 0.033 0.000 0.755 250 L CB -0.278 41.805 42.059 0.041 0.000 0.904 250 L HN 0.267 nan 8.230 nan 0.000 0.435 251 L N -0.940 120.287 121.223 0.006 0.000 2.095 251 L HA -0.166 4.182 4.340 0.012 0.000 0.204 251 L C 2.417 179.362 176.870 0.124 0.000 1.080 251 L CA 0.891 55.725 54.840 -0.011 0.000 0.759 251 L CB -0.307 41.614 42.059 -0.230 0.000 0.914 251 L HN 0.235 nan 8.230 nan 0.000 0.439 252 L N -0.577 120.767 121.223 0.202 0.000 2.095 252 L HA 0.001 4.349 4.340 0.012 0.000 0.204 252 L C 1.622 178.534 176.870 0.071 0.000 1.080 252 L CA 1.152 56.090 54.840 0.162 0.000 0.759 252 L CB -0.439 41.671 42.059 0.086 0.000 0.914 252 L HN 0.543 nan 8.230 nan 0.000 0.439 253 G N -0.239 108.593 108.800 0.054 0.000 2.179 253 G HA2 -0.202 3.765 3.960 0.012 0.000 0.220 253 G HA3 -0.202 3.765 3.960 0.012 0.000 0.220 253 G C 0.037 174.946 174.900 0.016 0.000 0.990 253 G CA 0.248 45.372 45.100 0.039 0.000 0.646 253 G HN 0.493 nan 8.290 nan 0.000 0.517 254 Q N -1.680 118.120 119.800 -0.001 0.000 2.702 254 Q HA 0.606 4.953 4.340 0.012 0.000 0.289 254 Q C -3.408 172.552 176.000 -0.066 0.000 0.923 254 Q CA -2.069 53.717 55.803 -0.028 0.000 0.787 254 Q CB 0.982 29.688 28.738 -0.053 0.000 1.476 254 Q HN 0.079 nan 8.270 nan 0.000 0.402 255 P HA 0.031 nan 4.420 nan 0.000 0.265 255 P C -0.184 176.936 177.300 -0.300 0.000 1.187 255 P CA 0.131 63.097 63.100 -0.223 0.000 0.766 255 P CB 0.556 31.959 31.700 -0.495 0.000 0.820 256 I N 1.528 121.875 120.570 -0.371 0.000 2.852 256 I HA 0.043 4.221 4.170 0.012 0.000 0.264 256 I C -0.124 175.649 176.117 -0.574 0.000 1.179 256 I CA 0.783 61.752 61.300 -0.552 0.000 1.480 256 I CB 0.267 37.788 38.000 -0.797 0.000 1.111 256 I HN 0.108 nan 8.210 nan 0.000 0.441 257 F N 3.086 122.918 119.950 -0.197 0.000 2.523 257 F HA 0.473 5.007 4.527 0.012 0.000 0.322 257 F C -2.345 173.296 175.800 -0.266 0.000 1.361 257 F CA -3.368 54.538 58.000 -0.156 0.000 1.151 257 F CB -0.246 38.754 39.000 0.000 0.000 1.391 257 F HN -0.068 nan 8.300 nan 0.000 0.566 258 P HA 0.644 nan 4.420 nan 0.000 0.278 258 P C -0.114 177.150 177.300 -0.060 0.000 1.266 258 P CA -0.272 62.525 63.100 -0.504 0.000 0.807 258 P CB 2.388 33.734 31.700 -0.591 0.000 1.094 259 G N 0.390 109.268 108.800 0.130 0.000 2.308 259 G HA2 0.057 4.025 3.960 0.012 0.000 0.288 259 G HA3 0.057 4.025 3.960 0.012 0.000 0.288 259 G C -0.313 174.686 174.900 0.166 0.000 1.722 259 G CA -0.465 44.707 45.100 0.119 0.000 0.924 259 G HN 0.301 nan 8.290 nan 0.000 0.732 260 D N -0.176 120.283 120.400 0.099 0.000 2.317 260 D HA 0.109 4.756 4.640 0.012 0.000 0.211 260 D C 1.749 178.072 176.300 0.039 0.000 0.966 260 D CA 1.676 55.717 54.000 0.069 0.000 0.876 260 D CB 0.487 41.315 40.800 0.046 0.000 0.927 260 D HN 0.696 nan 8.370 nan 0.000 0.519 261 S N -2.244 113.475 115.700 0.032 0.000 2.667 261 S HA 0.578 5.055 4.470 0.012 0.000 0.292 261 S C 1.337 175.935 174.600 -0.002 0.000 1.126 261 S CA -0.353 57.853 58.200 0.010 0.000 0.881 261 S CB 1.732 64.934 63.200 0.004 0.000 1.132 261 S HN -0.030 nan 8.310 nan 0.000 0.492 262 G N 0.515 109.301 108.800 -0.023 0.000 2.442 262 G HA2 -0.124 3.844 3.960 0.012 0.000 0.219 262 G HA3 -0.124 3.844 3.960 0.012 0.000 0.219 262 G C 1.140 175.995 174.900 -0.075 0.000 1.141 262 G CA 1.131 46.194 45.100 -0.062 0.000 0.763 262 G HN 0.693 nan 8.290 nan 0.000 0.554 263 V N 1.512 121.399 119.914 -0.045 0.000 2.261 263 V HA -0.183 3.944 4.120 0.012 0.000 0.246 263 V C 2.564 178.637 176.094 -0.035 0.000 1.047 263 V CA 2.171 64.447 62.300 -0.039 0.000 1.015 263 V CB -0.499 31.314 31.823 -0.016 0.000 0.642 263 V HN 0.284 nan 8.190 nan 0.000 0.446 264 D N -0.186 120.204 120.400 -0.017 0.000 2.104 264 D HA -0.203 4.444 4.640 0.012 0.000 0.194 264 D C 2.342 178.634 176.300 -0.013 0.000 0.994 264 D CA 1.461 55.456 54.000 -0.008 0.000 0.830 264 D CB -0.279 40.527 40.800 0.010 0.000 0.959 264 D HN 0.551 nan 8.370 nan 0.000 0.452 265 Q N 0.170 119.964 119.800 -0.010 0.000 2.096 265 Q HA -0.098 4.249 4.340 0.012 0.000 0.204 265 Q C 2.566 178.514 176.000 -0.086 0.000 0.982 265 Q CA 0.799 56.596 55.803 -0.009 0.000 0.850 265 Q CB -0.126 28.617 28.738 0.009 0.000 0.901 265 Q HN 0.315 nan 8.270 nan 0.000 0.422 266 L N -0.199 120.954 121.223 -0.118 0.000 2.083 266 L HA -0.176 4.171 4.340 0.012 0.000 0.209 266 L C 2.322 179.139 176.870 -0.089 0.000 1.083 266 L CA 0.679 55.434 54.840 -0.142 0.000 0.752 266 L CB -0.433 41.533 42.059 -0.154 0.000 0.899 266 L HN 0.123 nan 8.230 nan 0.000 0.433 267 V N -0.376 119.503 119.914 -0.058 0.000 2.332 267 V HA -0.247 3.881 4.120 0.012 0.000 0.248 267 V C 2.550 178.619 176.094 -0.043 0.000 1.055 267 V CA 1.598 63.876 62.300 -0.037 0.000 1.038 267 V CB -0.443 31.366 31.823 -0.025 0.000 0.651 267 V HN 0.430 nan 8.190 nan 0.000 0.450 268 E N -0.060 120.117 120.200 -0.038 0.000 2.077 268 E HA -0.146 4.212 4.350 0.012 0.000 0.193 268 E C 2.165 178.728 176.600 -0.060 0.000 0.989 268 E CA 1.314 57.721 56.400 0.012 0.000 0.800 268 E CB -0.304 29.461 29.700 0.109 0.000 0.746 268 E HN 0.573 nan 8.360 nan 0.000 0.452 269 I N 0.848 121.214 120.570 -0.340 0.000 2.226 269 I HA -0.253 3.925 4.170 0.012 0.000 0.245 269 I C 2.421 178.392 176.117 -0.244 0.000 1.100 269 I CA 0.918 61.806 61.300 -0.687 0.000 1.374 269 I CB -0.237 37.385 38.000 -0.629 0.000 1.057 269 I HN 0.034 nan 8.210 nan 0.000 0.413 270 I N 0.589 121.113 120.570 -0.078 0.000 2.286 270 I HA -0.279 3.898 4.170 0.012 0.000 0.248 270 I C 2.371 178.472 176.117 -0.026 0.000 1.115 270 I CA 1.345 62.662 61.300 0.028 0.000 1.392 270 I CB -0.400 37.624 38.000 0.040 0.000 1.065 270 I HN 0.157 nan 8.210 nan 0.000 0.418 271 K N 0.199 120.568 120.400 -0.051 0.000 2.286 271 K HA -0.144 4.183 4.320 0.012 0.000 0.203 271 K C 1.831 178.359 176.600 -0.121 0.000 1.045 271 K CA 1.144 57.391 56.287 -0.066 0.000 0.935 271 K CB 0.041 32.507 32.500 -0.057 0.000 0.737 271 K HN 0.258 nan 8.250 nan 0.000 0.460 272 V N 0.264 120.082 119.914 -0.161 0.000 2.908 272 V HA -0.021 4.107 4.120 0.012 0.000 0.240 272 V C 1.569 177.428 176.094 -0.392 0.000 1.117 272 V CA 0.640 62.732 62.300 -0.347 0.000 1.133 272 V CB 0.077 31.642 31.823 -0.430 0.000 0.857 272 V HN 0.189 nan 8.190 nan 0.000 0.478 273 L N 0.661 121.744 121.223 -0.234 0.000 2.592 273 L HA 0.500 4.847 4.340 0.012 0.000 0.227 273 L C 1.169 178.086 176.870 0.078 0.000 1.127 273 L CA 0.658 55.418 54.840 -0.133 0.000 0.884 273 L CB -0.842 41.022 42.059 -0.325 0.000 1.065 273 L HN 0.508 nan 8.230 nan 0.000 0.457 274 G N 0.573 109.401 108.800 0.047 0.000 2.782 274 G HA2 -0.229 3.739 3.960 0.012 0.000 0.228 274 G HA3 -0.229 3.739 3.960 0.012 0.000 0.228 274 G C -0.206 174.792 174.900 0.162 0.000 1.372 274 G CA -0.537 44.615 45.100 0.087 0.000 0.862 274 G HN 0.068 nan 8.290 nan 0.000 0.547 275 T N 3.110 117.713 114.554 0.081 0.000 2.897 275 T HA 0.555 4.913 4.350 0.012 0.000 0.294 275 T C -1.993 172.671 174.700 -0.059 0.000 1.004 275 T CA -0.171 61.940 62.100 0.019 0.000 1.106 275 T CB 1.315 70.170 68.868 -0.022 0.000 0.949 275 T HN 0.564 nan 8.240 nan 0.000 0.520 276 P HA 0.215 nan 4.420 nan 0.000 0.276 276 P C 0.283 177.424 177.300 -0.265 0.000 1.235 276 P CA -0.491 62.304 63.100 -0.509 0.000 0.772 276 P CB 0.224 31.467 31.700 -0.760 0.000 0.871 277 T N -0.095 114.351 114.554 -0.181 0.000 2.766 277 T HA 0.139 4.496 4.350 0.012 0.000 0.295 277 T C 1.308 175.909 174.700 -0.164 0.000 1.024 277 T CA -0.448 61.580 62.100 -0.121 0.000 1.018 277 T CB 0.760 69.595 68.868 -0.055 0.000 1.002 277 T HN 0.322 nan 8.240 nan 0.000 0.532 278 R N -0.075 120.341 120.500 -0.139 0.000 2.092 278 R HA -0.101 4.247 4.340 0.012 0.000 0.231 278 R C 2.271 178.508 176.300 -0.104 0.000 1.119 278 R CA 1.066 57.068 56.100 -0.163 0.000 0.970 278 R CB -0.225 30.006 30.300 -0.116 0.000 0.864 278 R HN 0.742 nan 8.270 nan 0.000 0.440 279 E N 0.934 121.098 120.200 -0.061 0.000 2.077 279 E HA -0.209 4.149 4.350 0.012 0.000 0.193 279 E C 1.884 178.465 176.600 -0.031 0.000 0.989 279 E CA 1.429 57.815 56.400 -0.024 0.000 0.800 279 E CB -0.007 29.690 29.700 -0.005 0.000 0.746 279 E HN 0.481 nan 8.360 nan 0.000 0.452 280 Q N -0.242 119.523 119.800 -0.058 0.000 2.170 280 Q HA -0.080 4.267 4.340 0.012 0.000 0.203 280 Q C 2.354 178.285 176.000 -0.115 0.000 0.976 280 Q CA 1.010 56.779 55.803 -0.058 0.000 0.858 280 Q CB -0.040 28.641 28.738 -0.095 0.000 0.907 280 Q HN 0.335 nan 8.270 nan 0.000 0.433 281 I N 0.143 120.592 120.570 -0.200 0.000 2.439 281 I HA -0.218 3.959 4.170 0.012 0.000 0.251 281 I C 2.553 178.600 176.117 -0.116 0.000 1.139 281 I CA 0.756 61.886 61.300 -0.284 0.000 1.438 281 I CB -0.205 37.522 38.000 -0.455 0.000 1.085 281 I HN 0.127 nan 8.210 nan 0.000 0.427 282 R N 1.376 121.865 120.500 -0.019 0.000 2.115 282 R HA -0.144 4.204 4.340 0.012 0.000 0.226 282 R C 1.849 178.160 176.300 0.018 0.000 1.100 282 R CA 1.361 57.489 56.100 0.046 0.000 0.980 282 R CB 0.028 30.360 30.300 0.053 0.000 0.875 282 R HN 0.403 nan 8.270 nan 0.000 0.445 283 E N -0.299 119.911 120.200 0.016 0.000 2.285 283 E HA -0.097 4.260 4.350 0.012 0.000 0.194 283 E C 1.894 178.526 176.600 0.053 0.000 0.997 283 E CA 0.887 57.309 56.400 0.038 0.000 0.845 283 E CB 0.128 29.860 29.700 0.053 0.000 0.782 283 E HN 0.391 nan 8.360 nan 0.000 0.491 284 M N 0.199 119.826 119.600 0.045 0.000 2.155 284 M HA -0.013 4.474 4.480 0.012 0.000 0.258 284 M C 0.769 177.118 176.300 0.081 0.000 1.092 284 M CA 0.814 56.167 55.300 0.087 0.000 1.153 284 M CB 0.106 32.786 32.600 0.134 0.000 1.316 284 M HN -0.093 nan 8.290 nan 0.000 0.431 285 N N -0.211 118.502 118.700 0.022 0.000 2.519 285 N HA 0.248 4.996 4.740 0.012 0.000 0.286 285 N C -2.472 173.026 175.510 -0.020 0.000 1.079 285 N CA -1.557 51.507 53.050 0.024 0.000 0.878 285 N CB 1.854 40.378 38.487 0.061 0.000 1.375 285 N HN -0.233 nan 8.380 nan 0.000 0.514 286 P HA 0.091 nan 4.420 nan 0.000 0.234 286 P C -0.724 176.457 177.300 -0.199 0.000 1.167 286 P CA 0.781 63.834 63.100 -0.080 0.000 0.763 286 P CB 0.158 31.825 31.700 -0.056 0.000 0.835 287 N N -1.089 117.509 118.700 -0.169 0.000 2.535 287 N HA 0.103 4.851 4.740 0.012 0.000 0.294 287 N C -0.146 175.240 175.510 -0.206 0.000 1.408 287 N CA -0.616 52.299 53.050 -0.225 0.000 0.927 287 N CB -0.556 37.868 38.487 -0.105 0.000 1.276 287 N HN 0.179 nan 8.380 nan 0.000 0.505 288 Y N -1.523 118.707 120.300 -0.117 0.000 2.469 288 Y HA 0.219 4.776 4.550 0.012 0.000 0.353 288 Y C 1.060 176.912 175.900 -0.079 0.000 1.269 288 Y CA -0.151 57.857 58.100 -0.152 0.000 1.504 288 Y CB -0.000 38.291 38.460 -0.281 0.000 1.369 288 Y HN -0.098 nan 8.280 nan 0.000 0.654 289 T N -1.341 113.382 114.554 0.282 0.000 3.010 289 T HA 0.195 4.552 4.350 0.012 0.000 0.252 289 T C -0.511 174.292 174.700 0.171 0.000 0.963 289 T CA 0.319 62.532 62.100 0.189 0.000 0.952 289 T CB 0.003 68.934 68.868 0.106 0.000 1.182 289 T HN 0.806 nan 8.240 nan 0.000 0.495 301 W N -1.286 120.029 121.300 0.025 0.000 2.592 301 W HA 0.121 4.788 4.660 0.012 0.000 0.306 301 W C 1.036 177.605 176.519 0.082 0.000 0.991 301 W CA 0.383 57.754 57.345 0.044 0.000 1.430 301 W CB 0.977 30.479 29.460 0.070 0.000 1.017 301 W HN 0.216 nan 8.180 nan 0.000 0.557 302 T N -0.615 114.123 114.554 0.306 0.000 3.037 302 T HA -0.044 4.313 4.350 0.012 0.000 0.251 302 T C 1.456 176.245 174.700 0.148 0.000 1.079 302 T CA 0.602 62.846 62.100 0.240 0.000 1.067 302 T CB 0.127 69.088 68.868 0.155 0.000 0.948 302 T HN -0.221 nan 8.240 nan 0.000 0.496 303 K N 1.549 121.996 120.400 0.078 0.000 2.486 303 K HA 0.123 4.451 4.320 0.012 0.000 0.194 303 K C 1.650 178.216 176.600 -0.055 0.000 1.033 303 K CA 0.395 56.688 56.287 0.010 0.000 1.004 303 K CB -0.426 32.064 32.500 -0.016 0.000 0.798 303 K HN 0.148 nan 8.250 nan 0.000 0.495 304 V N 0.146 120.000 119.914 -0.100 0.000 2.446 304 V HA 0.053 4.181 4.120 0.012 0.000 0.244 304 V C 0.642 176.448 176.094 -0.481 0.000 1.039 304 V CA 0.989 63.071 62.300 -0.362 0.000 1.045 304 V CB -0.349 31.132 31.823 -0.569 0.000 0.681 304 V HN 0.009 nan 8.190 nan 0.000 0.459 305 F N 0.290 120.267 119.950 0.045 0.000 2.440 305 F HA 0.551 5.085 4.527 0.012 0.000 0.328 305 F C 0.988 176.791 175.800 0.006 0.000 1.070 305 F CA -1.466 56.542 58.000 0.014 0.000 1.011 305 F CB 0.455 39.458 39.000 0.004 0.000 1.226 305 F HN 0.029 nan 8.300 nan 0.000 0.491 306 R N 1.126 121.740 120.500 0.189 0.000 2.924 306 R HA 0.082 4.429 4.340 0.012 0.000 0.272 306 R C -2.257 174.102 176.300 0.099 0.000 1.012 306 R CA -0.777 55.384 56.100 0.103 0.000 1.171 306 R CB -0.719 29.629 30.300 0.080 0.000 1.086 306 R HN 0.307 nan 8.270 nan 0.000 0.489 307 P HA -0.070 nan 4.420 nan 0.000 0.217 307 P C 0.921 178.244 177.300 0.039 0.000 1.151 307 P CA 0.871 64.001 63.100 0.050 0.000 0.828 307 P CB 0.112 31.833 31.700 0.035 0.000 0.788 308 R N -0.088 120.432 120.500 0.033 0.000 2.080 308 R HA -0.052 4.296 4.340 0.012 0.000 0.236 308 R C 1.021 177.326 176.300 0.008 0.000 1.137 308 R CA 1.415 57.527 56.100 0.020 0.000 0.943 308 R CB -2.486 27.826 30.300 0.020 0.000 0.846 308 R HN 0.293 nan 8.270 nan 0.000 0.431 309 T N 1.667 116.224 114.554 0.005 0.000 2.657 309 T HA -0.049 4.309 4.350 0.012 0.000 0.245 309 T C -2.404 172.257 174.700 -0.065 0.000 1.021 309 T CA -0.999 61.072 62.100 -0.049 0.000 1.155 309 T CB -0.185 68.633 68.868 -0.084 0.000 1.022 309 T HN 0.017 nan 8.240 nan 0.000 0.477 310 P HA 0.170 nan 4.420 nan 0.000 0.266 310 P C -1.798 175.442 177.300 -0.100 0.000 1.195 310 P CA -1.458 61.612 63.100 -0.050 0.000 0.768 310 P CB 0.137 31.847 31.700 0.017 0.000 0.838 311 P HA -0.171 nan 4.420 nan 0.000 0.218 311 P C 1.023 178.264 177.300 -0.099 0.000 1.148 311 P CA 1.373 64.433 63.100 -0.067 0.000 0.822 311 P CB 0.119 31.803 31.700 -0.025 0.000 0.784 312 E N -0.259 119.910 120.200 -0.052 0.000 2.072 312 E HA -0.127 4.231 4.350 0.012 0.000 0.191 312 E C 2.145 178.558 176.600 -0.312 0.000 0.985 312 E CA 1.474 57.876 56.400 0.002 0.000 0.801 312 E CB -1.216 28.601 29.700 0.195 0.000 0.750 312 E HN 0.128 nan 8.360 nan 0.000 0.452 313 A N 0.724 123.182 122.820 -0.604 0.000 1.908 313 A HA -0.184 4.143 4.320 0.012 0.000 0.218 313 A C 2.258 179.323 177.584 -0.865 0.000 1.181 313 A CA 1.417 52.726 52.037 -1.213 0.000 0.627 313 A CB -0.718 17.642 19.000 -1.067 0.000 0.818 313 A HN 0.217 nan 8.150 nan 0.000 0.445 314 I N -0.401 119.794 120.570 -0.625 0.000 2.315 314 I HA -0.228 3.950 4.170 0.012 0.000 0.248 314 I C 2.922 178.737 176.117 -0.503 0.000 1.117 314 I CA 0.866 61.840 61.300 -0.544 0.000 1.404 314 I CB -0.334 37.510 38.000 -0.261 0.000 1.071 314 I HN 0.356 nan 8.210 nan 0.000 0.419 315 A N 0.905 123.517 122.820 -0.347 0.000 1.902 315 A HA -0.181 4.146 4.320 0.012 0.000 0.217 315 A C 2.391 179.801 177.584 -0.290 0.000 1.181 315 A CA 1.314 53.219 52.037 -0.220 0.000 0.623 315 A CB -0.787 18.203 19.000 -0.017 0.000 0.818 315 A HN 0.412 nan 8.150 nan 0.000 0.443 316 L N -0.619 120.299 121.223 -0.507 0.000 2.046 316 L HA -0.224 4.123 4.340 0.012 0.000 0.208 316 L C 2.646 179.220 176.870 -0.495 0.000 1.077 316 L CA 1.795 56.222 54.840 -0.688 0.000 0.747 316 L CB -0.493 40.970 42.059 -0.994 0.000 0.896 316 L HN 0.538 nan 8.230 nan 0.000 0.432 317 C N -0.228 118.715 119.300 -0.596 0.000 2.413 317 C HA -0.197 4.270 4.460 0.012 0.000 0.277 317 C C 3.260 177.861 174.990 -0.648 0.000 1.228 317 C CA 1.416 60.076 59.018 -0.597 0.000 1.731 317 C CB -0.924 26.364 27.740 -0.753 0.000 2.042 317 C HN 0.775 nan 8.230 nan 0.000 0.468 318 S N 0.584 115.747 115.700 -0.896 0.000 2.400 318 S HA -0.147 4.331 4.470 0.012 0.000 0.232 318 S C 1.736 176.214 174.600 -0.204 0.000 1.025 318 S CA 1.115 58.899 58.200 -0.694 0.000 0.993 318 S CB -0.390 62.371 63.200 -0.731 0.000 0.808 318 S HN 0.532 nan 8.310 nan 0.000 0.478 319 R N 0.781 121.168 120.500 -0.187 0.000 2.275 319 R HA 0.371 4.719 4.340 0.012 0.000 0.199 319 R C 1.888 178.178 176.300 -0.017 0.000 0.989 319 R CA 0.347 56.415 56.100 -0.053 0.000 1.016 319 R CB -0.823 29.462 30.300 -0.024 0.000 0.918 319 R HN 0.491 nan 8.270 nan 0.000 0.473 320 L N -0.278 120.907 121.223 -0.063 0.000 2.269 320 L HA 0.156 4.503 4.340 0.012 0.000 0.200 320 L C 0.832 177.726 176.870 0.040 0.000 1.069 320 L CA 0.311 55.155 54.840 0.007 0.000 0.804 320 L CB -0.078 41.976 42.059 -0.009 0.000 0.987 320 L HN -0.064 nan 8.230 nan 0.000 0.468 321 L N 2.005 123.193 121.223 -0.059 0.000 2.399 321 L HA 0.170 4.518 4.340 0.012 0.000 0.257 321 L C -0.309 176.687 176.870 0.209 0.000 1.236 321 L CA 0.116 54.869 54.840 -0.146 0.000 1.144 321 L CB -0.348 41.610 42.059 -0.169 0.000 1.379 321 L HN 0.175 nan 8.230 nan 0.000 0.414 322 E N 0.525 120.954 120.200 0.382 0.000 2.222 322 E HA 0.155 4.513 4.350 0.012 0.000 0.267 322 E C 0.003 176.846 176.600 0.404 0.000 0.884 322 E CA -0.650 55.950 56.400 0.334 0.000 0.764 322 E CB 1.926 31.779 29.700 0.255 0.000 1.169 322 E HN 0.280 nan 8.360 nan 0.000 0.413 323 Y N 1.305 121.798 120.300 0.321 0.000 2.097 323 Y HA -0.161 4.396 4.550 0.011 0.000 0.282 323 Y C 1.456 177.445 175.900 0.149 0.000 1.152 323 Y CA 0.917 59.133 58.100 0.193 0.000 1.136 323 Y CB 0.171 38.714 38.460 0.139 0.000 0.975 323 Y HN 0.276 nan 8.280 nan 0.000 0.498 324 T N 2.936 117.683 114.554 0.321 0.000 2.761 324 T HA 0.008 4.365 4.350 0.012 0.000 0.287 324 T C -1.789 173.030 174.700 0.197 0.000 0.931 324 T CA -1.003 61.224 62.100 0.211 0.000 1.164 324 T CB 0.890 69.859 68.868 0.169 0.000 0.876 324 T HN 0.087 nan 8.240 nan 0.000 0.534 325 P HA -0.144 nan 4.420 nan 0.000 0.216 325 P C 1.865 179.254 177.300 0.148 0.000 1.153 325 P CA 1.141 64.341 63.100 0.167 0.000 0.858 325 P CB -0.098 31.686 31.700 0.140 0.000 0.789 326 T N -3.754 110.872 114.554 0.120 0.000 3.072 326 T HA 0.075 4.432 4.350 0.012 0.000 0.266 326 T C 1.686 176.448 174.700 0.103 0.000 1.127 326 T CA 0.927 63.087 62.100 0.100 0.000 1.107 326 T CB -0.813 68.102 68.868 0.079 0.000 0.910 326 T HN 0.006 nan 8.240 nan 0.000 0.513 327 A N 1.232 124.126 122.820 0.123 0.000 2.132 327 A HA 0.297 4.625 4.320 0.012 0.000 0.213 327 A C 1.355 179.012 177.584 0.122 0.000 1.154 327 A CA -0.394 51.713 52.037 0.117 0.000 0.753 327 A CB -0.203 18.876 19.000 0.131 0.000 0.826 327 A HN 0.516 nan 8.150 nan 0.000 0.469 328 R N 0.027 120.615 120.500 0.147 0.000 2.590 328 R HA 0.396 4.743 4.340 0.012 0.000 0.274 328 R C -0.392 175.973 176.300 0.108 0.000 1.061 328 R CA -0.377 55.810 56.100 0.145 0.000 1.081 328 R CB 0.371 30.793 30.300 0.203 0.000 0.984 328 R HN 0.327 nan 8.270 nan 0.000 0.448 329 L N 1.377 122.643 121.223 0.072 0.000 2.483 329 L HA 0.005 4.353 4.340 0.012 0.000 0.277 329 L C 1.187 178.089 176.870 0.054 0.000 1.248 329 L CA 0.267 55.131 54.840 0.040 0.000 0.825 329 L CB 0.026 42.076 42.059 -0.015 0.000 1.096 329 L HN 0.767 nan 8.230 nan 0.000 0.512 330 T N -1.946 112.634 114.554 0.044 0.000 2.902 330 T HA 0.283 4.641 4.350 0.012 0.000 0.280 330 T C -1.950 172.769 174.700 0.030 0.000 0.992 330 T CA -1.837 60.312 62.100 0.082 0.000 1.015 330 T CB 1.547 70.465 68.868 0.084 0.000 1.044 330 T HN 0.313 nan 8.240 nan 0.000 0.520 331 P HA -0.089 nan 4.420 nan 0.000 0.214 331 P C 1.681 178.963 177.300 -0.031 0.000 1.163 331 P CA 0.485 63.628 63.100 0.071 0.000 0.889 331 P CB -0.056 31.728 31.700 0.141 0.000 0.790 332 L N -0.074 121.165 121.223 0.027 0.000 2.042 332 L HA -0.185 4.162 4.340 0.012 0.000 0.210 332 L C 2.150 179.010 176.870 -0.017 0.000 1.076 332 L CA 1.908 56.756 54.840 0.013 0.000 0.749 332 L CB -1.330 40.746 42.059 0.028 0.000 0.893 332 L HN -0.023 nan 8.230 nan 0.000 0.432 333 E N -1.214 118.978 120.200 -0.015 0.000 2.153 333 E HA -0.216 4.141 4.350 0.012 0.000 0.194 333 E C 2.154 178.752 176.600 -0.002 0.000 0.988 333 E CA 0.984 57.383 56.400 -0.001 0.000 0.811 333 E CB -0.188 29.517 29.700 0.008 0.000 0.746 333 E HN 0.608 nan 8.360 nan 0.000 0.466 334 A N 0.414 123.151 122.820 -0.137 0.000 1.898 334 A HA -0.168 4.159 4.320 0.012 0.000 0.216 334 A C 2.364 179.982 177.584 0.057 0.000 1.181 334 A CA 0.996 52.883 52.037 -0.249 0.000 0.620 334 A CB -0.707 17.622 19.000 -1.118 0.000 0.819 334 A HN 0.371 nan 8.150 nan 0.000 0.442 335 C N -0.741 118.537 119.300 -0.037 0.000 2.413 335 C HA 0.037 4.504 4.460 0.012 0.000 0.277 335 C C 2.976 178.197 174.990 0.386 0.000 1.265 335 C CA 0.834 59.889 59.018 0.061 0.000 1.752 335 C CB -1.323 26.362 27.740 -0.092 0.000 1.998 335 C HN 0.672 nan 8.230 nan 0.000 0.489 336 A N -0.978 121.994 122.820 0.253 0.000 2.259 336 A HA 0.022 4.349 4.320 0.012 0.000 0.208 336 A C 0.855 178.589 177.584 0.251 0.000 1.201 336 A CA 0.233 52.407 52.037 0.228 0.000 0.824 336 A CB -0.783 18.274 19.000 0.094 0.000 0.838 336 A HN 0.778 nan 8.150 nan 0.000 0.485 337 H N 0.884 120.112 119.070 0.263 0.000 2.707 337 H HA 0.110 4.673 4.556 0.012 0.000 0.359 337 H C 1.626 177.049 175.328 0.159 0.000 1.113 337 H CA 0.819 56.971 56.048 0.173 0.000 1.422 337 H CB 1.193 31.040 29.762 0.143 0.000 1.443 337 H HN 0.346 nan 8.280 nan 0.000 0.591 338 S N 4.282 119.937 115.700 -0.075 0.000 2.419 338 S HA -0.218 4.260 4.470 0.012 0.000 0.235 338 S C 2.026 176.725 174.600 0.164 0.000 1.019 338 S CA 0.985 59.211 58.200 0.043 0.000 0.982 338 S CB -0.610 62.543 63.200 -0.078 0.000 0.789 338 S HN 0.646 nan 8.310 nan 0.000 0.490 339 F N 2.177 122.221 119.950 0.157 0.000 2.236 339 F HA 0.035 4.569 4.527 0.011 0.000 0.302 339 F C 0.964 176.546 175.800 -0.363 0.000 1.073 339 F CA 0.506 58.367 58.000 -0.233 0.000 1.336 339 F CB -0.536 38.127 39.000 -0.562 0.000 1.040 339 F HN 0.215 nan 8.300 nan 0.000 0.507 340 F N -0.052 119.904 119.950 0.011 0.000 2.660 340 F HA 0.137 4.672 4.527 0.013 0.000 0.302 340 F C 1.716 177.469 175.800 -0.078 0.000 1.103 340 F CA -0.293 57.635 58.000 -0.121 0.000 1.340 340 F CB -0.792 38.265 39.000 0.096 0.000 1.048 340 F HN -0.140 nan 8.300 nan 0.000 0.551 341 D N 0.665 121.100 120.400 0.060 0.000 2.178 341 D HA -0.223 4.425 4.640 0.012 0.000 0.201 341 D C 2.178 178.482 176.300 0.007 0.000 0.980 341 D CA 1.144 55.174 54.000 0.049 0.000 0.842 341 D CB -0.146 40.668 40.800 0.024 0.000 0.948 341 D HN 0.458 nan 8.370 nan 0.000 0.472 342 E N 0.472 120.638 120.200 -0.056 0.000 2.153 342 E HA -0.137 4.220 4.350 0.012 0.000 0.194 342 E C 2.006 178.579 176.600 -0.045 0.000 0.988 342 E CA 0.524 56.882 56.400 -0.070 0.000 0.811 342 E CB -0.095 29.528 29.700 -0.128 0.000 0.746 342 E HN 0.260 nan 8.360 nan 0.000 0.466 343 L N 0.059 121.255 121.223 -0.044 0.000 2.275 343 L HA -0.049 4.298 4.340 0.012 0.000 0.215 343 L C 2.434 179.389 176.870 0.141 0.000 1.119 343 L CA 0.745 55.557 54.840 -0.046 0.000 0.790 343 L CB -0.209 41.722 42.059 -0.214 0.000 0.919 343 L HN 0.054 nan 8.230 nan 0.000 0.443 344 R N -0.537 120.066 120.500 0.171 0.000 2.310 344 R HA 0.021 4.368 4.340 0.012 0.000 0.202 344 R C 0.402 176.808 176.300 0.176 0.000 0.933 344 R CA -0.137 56.113 56.100 0.250 0.000 1.054 344 R CB -0.001 30.389 30.300 0.150 0.000 0.985 344 R HN 0.227 nan 8.270 nan 0.000 0.489 345 D N 0.799 121.245 120.400 0.078 0.000 2.389 345 D HA 0.021 4.669 4.640 0.012 0.000 0.247 345 D C -1.780 174.455 176.300 -0.108 0.000 1.128 345 D CA -1.805 52.184 54.000 -0.020 0.000 0.884 345 D CB 1.740 42.516 40.800 -0.040 0.000 1.194 345 D HN -0.106 nan 8.370 nan 0.000 0.441 346 P HA -0.025 nan 4.420 nan 0.000 0.221 346 P C 0.569 177.713 177.300 -0.260 0.000 1.150 346 P CA 0.685 63.416 63.100 -0.615 0.000 0.800 346 P CB 0.358 31.654 31.700 -0.674 0.000 0.787 347 N N -0.986 117.617 118.700 -0.161 0.000 2.353 347 N HA 0.010 4.757 4.740 0.012 0.000 0.185 347 N C 0.370 175.836 175.510 -0.073 0.000 1.098 347 N CA 0.046 53.037 53.050 -0.099 0.000 0.872 347 N CB -0.134 38.303 38.487 -0.082 0.000 0.970 347 N HN 0.044 nan 8.380 nan 0.000 0.467 348 V N 2.109 121.983 119.914 -0.067 0.000 2.720 348 V HA -0.051 4.077 4.120 0.012 0.000 0.307 348 V C -0.149 175.913 176.094 -0.053 0.000 1.071 348 V CA 0.593 62.857 62.300 -0.060 0.000 1.199 348 V CB 0.297 32.090 31.823 -0.050 0.000 0.900 348 V HN 0.083 nan 8.190 nan 0.000 0.494 349 K N 5.475 125.835 120.400 -0.067 0.000 2.509 349 K HA 0.540 4.867 4.320 0.012 0.000 0.266 349 K C -0.999 175.552 176.600 -0.083 0.000 0.987 349 K CA -0.739 55.514 56.287 -0.057 0.000 0.868 349 K CB 1.871 34.345 32.500 -0.043 0.000 1.421 349 K HN 0.581 nan 8.250 nan 0.000 0.444 350 L N 1.832 123.017 121.223 -0.062 0.000 2.439 350 L HA 0.213 4.560 4.340 0.012 0.000 0.261 350 L C -1.249 175.582 176.870 -0.065 0.000 1.153 350 L CA -1.714 53.080 54.840 -0.078 0.000 0.808 350 L CB 0.284 42.344 42.059 0.001 0.000 1.126 350 L HN 0.317 nan 8.230 nan 0.000 0.460 351 P HA -0.132 nan 4.420 nan 0.000 0.221 351 P C 0.542 177.857 177.300 0.024 0.000 1.145 351 P CA 0.973 64.052 63.100 -0.034 0.000 0.795 351 P CB -0.010 31.683 31.700 -0.011 0.000 0.775 352 N N -1.411 117.319 118.700 0.050 0.000 2.370 352 N HA 0.085 4.832 4.740 0.012 0.000 0.198 352 N C 1.263 176.789 175.510 0.026 0.000 1.156 352 N CA 0.637 53.717 53.050 0.049 0.000 0.839 352 N CB -0.781 37.747 38.487 0.069 0.000 0.989 352 N HN 0.173 nan 8.380 nan 0.000 0.468 353 G N 0.013 108.820 108.800 0.011 0.000 2.268 353 G HA2 -0.322 3.645 3.960 0.012 0.000 0.240 353 G HA3 -0.322 3.645 3.960 0.012 0.000 0.240 353 G C 0.246 175.148 174.900 0.002 0.000 1.010 353 G CA 0.098 45.200 45.100 0.003 0.000 0.618 353 G HN 0.482 nan 8.290 nan 0.000 0.516 354 R N 1.128 121.634 120.500 0.011 0.000 2.726 354 R HA 0.386 4.733 4.340 0.012 0.000 0.272 354 R C -0.152 176.150 176.300 0.003 0.000 1.097 354 R CA -0.144 55.962 56.100 0.011 0.000 1.198 354 R CB 0.325 30.638 30.300 0.022 0.000 1.114 354 R HN 0.304 nan 8.270 nan 0.000 0.550 355 D N 0.829 121.232 120.400 0.004 0.000 2.377 355 D HA 0.053 4.701 4.640 0.012 0.000 0.245 355 D C 0.240 176.538 176.300 -0.003 0.000 1.196 355 D CA 0.146 54.147 54.000 0.001 0.000 0.962 355 D CB 0.939 41.745 40.800 0.010 0.000 1.127 355 D HN 0.484 nan 8.370 nan 0.000 0.471 356 T N -1.592 112.954 114.554 -0.013 0.000 2.828 356 T HA 0.430 4.787 4.350 0.012 0.000 0.290 356 T C -2.245 172.433 174.700 -0.038 0.000 1.019 356 T CA -1.285 60.796 62.100 -0.033 0.000 1.031 356 T CB 0.739 69.569 68.868 -0.064 0.000 1.001 356 T HN 0.055 nan 8.240 nan 0.000 0.531 357 P HA 0.424 nan 4.420 nan 0.000 0.277 357 P C -0.637 176.594 177.300 -0.114 0.000 1.276 357 P CA -0.710 62.355 63.100 -0.058 0.000 0.788 357 P CB -0.018 31.658 31.700 -0.040 0.000 1.114 358 A N 0.715 123.466 122.820 -0.115 0.000 2.524 358 A HA 0.162 4.489 4.320 0.012 0.000 0.250 358 A C 0.581 178.006 177.584 -0.265 0.000 1.078 358 A CA 0.499 52.441 52.037 -0.159 0.000 0.761 358 A CB -1.009 17.908 19.000 -0.139 0.000 1.012 358 A HN 0.576 nan 8.150 nan 0.000 0.500 359 L N 1.064 122.008 121.223 -0.464 0.000 3.128 359 L HA 0.227 4.575 4.340 0.012 0.000 0.277 359 L C 0.406 176.874 176.870 -0.670 0.000 1.171 359 L CA 0.354 54.806 54.840 -0.645 0.000 1.008 359 L CB 0.270 41.682 42.059 -1.078 0.000 1.442 359 L HN 0.812 nan 8.230 nan 0.000 0.584 360 F N -0.331 119.606 119.950 -0.022 0.000 2.706 360 F HA 0.161 4.695 4.527 0.012 0.000 0.313 360 F C 1.232 177.055 175.800 0.038 0.000 1.096 360 F CA -0.640 57.421 58.000 0.102 0.000 1.219 360 F CB 0.223 39.296 39.000 0.121 0.000 1.051 360 F HN 0.088 nan 8.300 nan 0.000 0.568 361 N N 1.555 120.237 118.700 -0.030 0.000 3.105 361 N HA -0.079 4.668 4.740 0.012 0.000 0.309 361 N C -0.500 174.963 175.510 -0.078 0.000 1.291 361 N CA 0.034 53.067 53.050 -0.030 0.000 1.153 361 N CB -1.181 37.248 38.487 -0.096 0.000 1.447 361 N HN 0.098 nan 8.380 nan 0.000 0.555 362 F N 1.001 120.997 119.950 0.076 0.000 2.553 362 F HA 0.088 4.620 4.527 0.010 0.000 0.356 362 F C 1.789 177.627 175.800 0.062 0.000 1.142 362 F CA -0.014 58.032 58.000 0.077 0.000 1.322 362 F CB 0.586 39.650 39.000 0.108 0.000 1.126 362 F HN 0.102 nan 8.300 nan 0.000 0.599 363 T N -1.836 112.879 114.554 0.268 0.000 2.949 363 T HA 0.264 4.621 4.350 0.012 0.000 0.287 363 T C 0.916 175.733 174.700 0.195 0.000 1.034 363 T CA -0.687 61.526 62.100 0.189 0.000 1.018 363 T CB 1.449 70.412 68.868 0.158 0.000 1.135 363 T HN 0.526 nan 8.240 nan 0.000 0.532 364 T N 0.634 115.267 114.554 0.132 0.000 2.720 364 T HA -0.163 4.194 4.350 0.012 0.000 0.268 364 T C 1.967 176.724 174.700 0.096 0.000 1.037 364 T CA 1.893 64.050 62.100 0.095 0.000 1.144 364 T CB -0.465 68.439 68.868 0.059 0.000 0.864 364 T HN 0.754 nan 8.240 nan 0.000 0.444 365 Q N 1.455 121.322 119.800 0.111 0.000 2.077 365 Q HA -0.159 4.188 4.340 0.012 0.000 0.206 365 Q C 2.095 178.180 176.000 0.143 0.000 0.989 365 Q CA 1.977 57.826 55.803 0.076 0.000 0.853 365 Q CB -0.396 28.419 28.738 0.127 0.000 0.907 365 Q HN 0.605 nan 8.270 nan 0.000 0.418 366 E N -0.821 119.551 120.200 0.288 0.000 2.118 366 E HA -0.142 4.215 4.350 0.012 0.000 0.195 366 E C 1.619 178.367 176.600 0.246 0.000 0.992 366 E CA 1.239 57.857 56.400 0.363 0.000 0.804 366 E CB -0.043 29.956 29.700 0.498 0.000 0.741 366 E HN 0.423 nan 8.360 nan 0.000 0.458 367 L N 0.281 121.609 121.223 0.174 0.000 2.567 367 L HA -0.004 4.343 4.340 0.012 0.000 0.225 367 L C 2.301 179.197 176.870 0.043 0.000 1.119 367 L CA 0.289 55.172 54.840 0.073 0.000 0.871 367 L CB -0.043 42.030 42.059 0.024 0.000 1.036 367 L HN 0.118 nan 8.230 nan 0.000 0.459 368 S N -0.634 115.093 115.700 0.045 0.000 2.392 368 S HA -0.325 4.152 4.470 0.012 0.000 0.232 368 S C 2.211 176.819 174.600 0.014 0.000 1.041 368 S CA 1.708 59.916 58.200 0.013 0.000 1.026 368 S CB -0.760 62.430 63.200 -0.017 0.000 0.845 368 S HN 0.507 nan 8.310 nan 0.000 0.465 369 S N 2.578 118.297 115.700 0.031 0.000 2.380 369 S HA -0.218 4.260 4.470 0.012 0.000 0.229 369 S C 0.794 175.408 174.600 0.023 0.000 1.043 369 S CA 1.542 59.764 58.200 0.037 0.000 1.038 369 S CB -0.704 62.534 63.200 0.063 0.000 0.872 369 S HN 0.860 nan 8.310 nan 0.000 0.456 370 N N -0.666 118.041 118.700 0.013 0.000 3.111 370 N HA 0.236 4.983 4.740 0.012 0.000 0.200 370 N C -2.825 172.676 175.510 -0.016 0.000 1.464 370 N CA -0.928 52.122 53.050 0.000 0.000 0.758 370 N CB 0.930 39.418 38.487 0.002 0.000 1.548 370 N HN -0.006 nan 8.380 nan 0.000 0.595 371 P HA -0.127 nan 4.420 nan 0.000 0.216 371 P C -1.625 175.655 177.300 -0.034 0.000 1.157 371 P CA 1.373 64.460 63.100 -0.021 0.000 0.880 371 P CB -0.455 31.239 31.700 -0.010 0.000 0.791 372 P HA -0.119 nan 4.420 nan 0.000 0.224 372 P C 1.165 178.440 177.300 -0.041 0.000 1.142 372 P CA 1.063 64.147 63.100 -0.028 0.000 0.778 372 P CB -0.555 31.134 31.700 -0.019 0.000 0.764 373 L N -1.816 119.374 121.223 -0.056 0.000 2.395 373 L HA -0.026 4.321 4.340 0.012 0.000 0.218 373 L C 2.294 179.094 176.870 -0.117 0.000 1.130 373 L CA 0.610 55.404 54.840 -0.075 0.000 0.826 373 L CB -0.785 41.226 42.059 -0.081 0.000 0.941 373 L HN -0.020 nan 8.230 nan 0.000 0.451 374 A N 0.440 123.184 122.820 -0.126 0.000 1.948 374 A HA -0.281 4.046 4.320 0.012 0.000 0.220 374 A C 2.441 179.966 177.584 -0.098 0.000 1.177 374 A CA 2.335 54.285 52.037 -0.145 0.000 0.636 374 A CB -0.955 17.991 19.000 -0.091 0.000 0.815 374 A HN 0.512 nan 8.150 nan 0.000 0.449 375 T N -2.053 112.460 114.554 -0.068 0.000 2.897 375 T HA -0.077 4.281 4.350 0.012 0.000 0.271 375 T C 1.592 176.261 174.700 -0.052 0.000 1.084 375 T CA 1.761 63.830 62.100 -0.053 0.000 1.123 375 T CB -0.444 68.401 68.868 -0.039 0.000 0.865 375 T HN 0.438 nan 8.240 nan 0.000 0.496 376 I N -0.608 119.932 120.570 -0.050 0.000 3.300 376 I HA 0.220 4.398 4.170 0.012 0.000 0.279 376 I C 2.334 178.449 176.117 -0.004 0.000 1.172 376 I CA 0.084 61.371 61.300 -0.022 0.000 1.431 376 I CB -0.036 37.965 38.000 0.001 0.000 1.240 376 I HN 0.135 nan 8.210 nan 0.000 0.453 377 L N 1.263 122.460 121.223 -0.044 0.000 2.127 377 L HA -0.094 4.254 4.340 0.012 0.000 0.211 377 L C 0.901 177.838 176.870 0.112 0.000 1.089 377 L CA 1.259 56.093 54.840 -0.011 0.000 0.757 377 L CB -0.134 41.649 42.059 -0.460 0.000 0.899 377 L HN 0.176 nan 8.230 nan 0.000 0.434 378 I N 1.832 122.386 120.570 -0.027 0.000 2.347 378 I HA 0.202 4.380 4.170 0.012 0.000 0.283 378 I C -1.955 174.016 176.117 -0.242 0.000 1.058 378 I CA -1.904 59.347 61.300 -0.081 0.000 1.202 378 I CB 0.858 38.849 38.000 -0.016 0.000 1.386 378 I HN -0.108 nan 8.210 nan 0.000 0.475 379 P HA 0.114 nan 4.420 nan 0.000 0.268 379 P C -2.226 174.848 177.300 -0.376 0.000 1.208 379 P CA -0.919 61.941 63.100 -0.400 0.000 0.777 379 P CB 0.341 31.727 31.700 -0.523 0.000 0.875 380 P HA -0.237 nan 4.420 nan 0.000 0.217 380 P C 1.631 178.860 177.300 -0.119 0.000 1.158 380 P CA 1.869 64.906 63.100 -0.105 0.000 0.887 380 P CB -0.561 31.125 31.700 -0.023 0.000 0.792 381 H N -1.084 117.917 119.070 -0.115 0.000 2.462 381 H HA 0.200 4.763 4.556 0.013 0.000 0.292 381 H C 0.599 175.874 175.328 -0.088 0.000 1.049 381 H CA 0.572 56.568 56.048 -0.086 0.000 1.334 381 H CB -0.918 28.800 29.762 -0.073 0.000 1.404 381 H HN -0.049 nan 8.280 nan 0.000 0.544 382 A N 2.565 124.845 122.820 -0.901 0.000 2.545 382 A HA 0.120 4.447 4.320 0.012 0.000 0.253 382 A C 0.778 178.252 177.584 -0.184 0.000 1.074 382 A CA -0.159 51.553 52.037 -0.542 0.000 0.760 382 A CB -0.133 18.441 19.000 -0.710 0.000 1.005 382 A HN 0.510 nan 8.150 nan 0.000 0.506 383 R N 0.000 120.470 120.500 -0.050 0.000 2.786 383 R HA 0.000 4.347 4.340 0.012 0.000 0.208 383 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 383 R CB 0.000 30.315 30.300 0.026 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535