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 3m1s_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTXFXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE Q 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 0.000 174.590 174.600 -0.017 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 35 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 36 K N 2.362 122.753 120.400 -0.016 0.000 2.379 36 K HA 0.543 4.863 4.320 -0.000 0.000 0.284 36 K C -1.214 175.356 176.600 -0.050 0.000 1.044 36 K CA -0.040 56.228 56.287 -0.031 0.000 0.974 36 K CB 0.614 33.100 32.500 -0.023 0.000 0.962 36 K HN 0.266 nan 8.250 nan 0.000 0.474 37 V N 4.632 124.497 119.914 -0.081 0.000 2.370 37 V HA 0.179 4.299 4.120 -0.000 0.000 0.283 37 V C -0.204 175.758 176.094 -0.220 0.000 1.023 37 V CA -0.624 61.595 62.300 -0.134 0.000 0.857 37 V CB 1.720 33.471 31.823 -0.119 0.000 0.985 37 V HN 0.896 nan 8.190 nan 0.000 0.443 38 T N 3.562 117.882 114.554 -0.390 0.000 2.907 38 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 38 T C -0.105 174.184 174.700 -0.686 0.000 1.004 38 T CA -0.404 61.369 62.100 -0.545 0.000 1.063 38 T CB 1.308 69.762 68.868 -0.691 0.000 0.992 38 T HN 0.699 nan 8.240 nan 0.000 0.483 39 T N 2.043 116.318 114.554 -0.465 0.000 2.991 39 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 39 T C -0.338 174.169 174.700 -0.321 0.000 1.015 39 T CA -0.781 61.091 62.100 -0.380 0.000 1.007 39 T CB 1.193 69.911 68.868 -0.250 0.000 1.034 39 T HN 0.643 nan 8.240 nan 0.000 0.446 40 V N 0.247 119.941 119.914 -0.366 0.000 3.074 40 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 40 V C -0.521 175.366 176.094 -0.345 0.000 1.117 40 V CA -1.051 61.017 62.300 -0.386 0.000 1.014 40 V CB 1.927 33.313 31.823 -0.728 0.000 1.057 40 V HN 0.583 nan 8.190 nan 0.000 0.438 41 V N 2.173 121.929 119.914 -0.263 0.000 2.383 41 V HA 0.822 4.942 4.120 -0.000 0.000 0.275 41 V C 0.544 176.507 176.094 -0.218 0.000 1.036 41 V CA 0.548 62.727 62.300 -0.201 0.000 0.889 41 V CB 0.837 32.601 31.823 -0.099 0.000 0.985 41 V HN 1.405 nan 8.190 nan 0.000 0.459 42 A N 3.818 126.496 122.820 -0.236 0.000 2.413 42 A HA 0.815 5.135 4.320 -0.000 0.000 0.307 42 A C -0.079 177.448 177.584 -0.095 0.000 1.087 42 A CA -0.610 51.333 52.037 -0.157 0.000 0.750 42 A CB 1.560 20.441 19.000 -0.197 0.000 1.296 42 A HN 0.640 nan 8.150 nan 0.000 0.423 43 T N 3.610 118.009 114.554 -0.259 0.000 2.832 43 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 43 T C -2.539 172.049 174.700 -0.187 0.000 0.968 43 T CA -0.625 61.280 62.100 -0.325 0.000 1.107 43 T CB 0.686 69.091 68.868 -0.772 0.000 0.916 43 T HN 0.396 nan 8.240 nan 0.000 0.517 44 P HA 0.146 nan 4.420 nan 0.000 0.269 44 P C 1.138 178.456 177.300 0.030 0.000 1.209 44 P CA -0.111 62.954 63.100 -0.057 0.000 0.776 44 P CB 0.469 32.137 31.700 -0.053 0.000 0.876 45 G N 2.570 111.382 108.800 0.020 0.000 2.524 45 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 45 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 45 G C -0.055 174.917 174.900 0.119 0.000 1.239 45 G CA 0.708 45.910 45.100 0.170 0.000 0.798 45 G HN 0.574 nan 8.290 nan 0.000 0.557 46 Q N -0.958 118.859 119.800 0.028 0.000 2.215 46 Q HA 0.602 4.941 4.340 -0.000 0.000 0.256 46 Q C 0.214 176.228 176.000 0.023 0.000 0.972 46 Q CA -0.089 55.731 55.803 0.028 0.000 0.889 46 Q CB 1.652 30.393 28.738 0.006 0.000 1.281 46 Q HN 0.886 nan 8.270 nan 0.000 0.456 47 G N 0.636 109.458 108.800 0.036 0.000 2.663 47 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 47 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 47 G C -2.866 172.065 174.900 0.053 0.000 1.288 47 G CA -1.082 44.038 45.100 0.033 0.000 0.836 47 G HN 0.581 nan 8.290 nan 0.000 0.584 48 P HA 0.421 nan 4.420 nan 0.000 0.290 48 P C -0.528 176.805 177.300 0.056 0.000 1.276 48 P CA -0.583 62.550 63.100 0.055 0.000 0.808 48 P CB 1.155 32.880 31.700 0.043 0.000 0.966 49 D N 3.088 123.530 120.400 0.070 0.000 2.659 49 D HA -0.103 4.537 4.640 -0.000 0.000 0.275 49 D C -0.384 175.940 176.300 0.039 0.000 1.407 49 D CA 0.606 54.642 54.000 0.059 0.000 1.033 49 D CB -0.164 40.681 40.800 0.075 0.000 1.139 49 D HN 0.035 nan 8.370 nan 0.000 0.565 50 R N 4.760 125.279 120.500 0.032 0.000 2.415 50 R HA 0.310 4.650 4.340 -0.000 0.000 0.292 50 R C -2.458 173.856 176.300 0.023 0.000 1.295 50 R CA -1.911 54.205 56.100 0.027 0.000 1.137 50 R CB 1.136 31.453 30.300 0.029 0.000 1.135 50 R HN 0.313 nan 8.270 nan 0.000 0.560 51 P HA 0.025 nan 4.420 nan 0.000 0.267 51 P C -0.444 176.851 177.300 -0.008 0.000 1.200 51 P CA 0.177 63.272 63.100 -0.008 0.000 0.772 51 P CB 0.783 32.474 31.700 -0.014 0.000 0.855 52 Q N 0.827 120.612 119.800 -0.025 0.000 2.413 52 Q HA 0.325 4.665 4.340 -0.000 0.000 0.276 52 Q C -0.691 175.223 176.000 -0.143 0.000 1.099 52 Q CA -0.929 54.846 55.803 -0.046 0.000 0.814 52 Q CB 2.383 31.139 28.738 0.029 0.000 1.379 52 Q HN 0.395 nan 8.270 nan 0.000 0.436 53 E N 0.826 120.945 120.200 -0.134 0.000 2.338 53 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 53 E C -1.390 175.063 176.600 -0.246 0.000 1.029 53 E CA -0.133 56.161 56.400 -0.177 0.000 0.872 53 E CB 0.878 30.502 29.700 -0.127 0.000 1.015 53 E HN 0.214 nan 8.360 nan 0.000 0.417 54 V N 3.862 123.583 119.914 -0.321 0.000 2.569 54 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 54 V C -0.832 175.097 176.094 -0.274 0.000 1.044 54 V CA -0.789 61.300 62.300 -0.352 0.000 0.874 54 V CB 1.954 33.410 31.823 -0.611 0.000 1.002 54 V HN 0.705 nan 8.190 nan 0.000 0.424 55 S N 4.612 120.190 115.700 -0.203 0.000 2.537 55 S HA 0.957 5.427 4.470 -0.000 0.000 0.301 55 S C -0.943 173.575 174.600 -0.137 0.000 1.092 55 S CA -0.722 57.316 58.200 -0.269 0.000 1.048 55 S CB 1.758 64.840 63.200 -0.198 0.000 1.053 55 S HN 0.862 nan 8.310 nan 0.000 0.501 56 Y N -1.824 118.413 120.300 -0.105 0.000 2.725 56 Y HA 0.860 5.410 4.550 -0.000 0.000 0.333 56 Y C -0.543 175.322 175.900 -0.058 0.000 1.242 56 Y CA -1.014 57.043 58.100 -0.072 0.000 1.059 56 Y CB 1.195 39.616 38.460 -0.066 0.000 1.306 56 Y HN 0.703 nan 8.280 nan 0.000 0.454 57 T N -0.527 114.197 114.554 0.282 0.000 2.693 57 T HA 0.417 4.767 4.350 -0.000 0.000 0.304 57 T C -2.003 172.774 174.700 0.129 0.000 1.471 57 T CA -0.051 62.137 62.100 0.147 0.000 0.993 57 T CB 1.051 69.939 68.868 0.035 0.000 1.554 57 T HN 0.932 nan 8.240 nan 0.000 0.496 58 D N 1.006 121.453 120.400 0.078 0.000 2.737 58 D HA -0.092 4.548 4.640 -0.000 0.000 0.243 58 D C -0.244 176.086 176.300 0.049 0.000 1.109 58 D CA 1.156 55.184 54.000 0.047 0.000 0.702 58 D CB -1.485 39.329 40.800 0.022 0.000 1.068 58 D HN 0.547 nan 8.370 nan 0.000 0.432 59 T N 0.777 115.378 114.554 0.079 0.000 3.855 59 T HA 0.133 4.483 4.350 -0.000 0.000 0.306 59 T C 0.759 175.541 174.700 0.136 0.000 1.575 59 T CA -0.498 61.664 62.100 0.102 0.000 1.214 59 T CB 0.130 69.067 68.868 0.116 0.000 1.262 59 T HN 0.070 nan 8.240 nan 0.000 0.883 60 K N 1.203 121.651 120.400 0.080 0.000 2.412 60 K HA 0.268 4.588 4.320 -0.000 0.000 0.281 60 K C 0.103 176.742 176.600 0.065 0.000 1.027 60 K CA -0.544 55.778 56.287 0.059 0.000 0.989 60 K CB 0.689 33.193 32.500 0.006 0.000 0.935 60 K HN 0.136 nan 8.250 nan 0.000 0.475 61 V N 4.969 124.888 119.914 0.008 0.000 2.585 61 V HA -0.046 4.073 4.120 -0.000 0.000 0.296 61 V C 1.624 177.661 176.094 -0.096 0.000 1.035 61 V CA 0.367 62.574 62.300 -0.156 0.000 1.084 61 V CB 0.546 32.241 31.823 -0.214 0.000 0.953 61 V HN 0.731 nan 8.190 nan 0.000 0.483 62 I N 2.799 123.305 120.570 -0.107 0.000 2.364 62 I HA 0.243 4.413 4.170 -0.000 0.000 0.241 62 I C 1.258 177.370 176.117 -0.007 0.000 1.082 62 I CA 1.410 62.700 61.300 -0.016 0.000 1.401 62 I CB 0.113 38.136 38.000 0.037 0.000 1.126 62 I HN 0.773 nan 8.210 nan 0.000 0.429 63 G N -0.033 108.765 108.800 -0.003 0.000 2.731 63 G HA2 0.485 4.445 3.960 -0.000 0.000 0.309 63 G HA3 0.485 4.445 3.960 -0.000 0.000 0.309 63 G C -1.852 173.104 174.900 0.093 0.000 1.273 63 G CA -0.248 44.903 45.100 0.085 0.000 0.798 63 G HN 0.438 nan 8.290 nan 0.000 0.509 64 N N -2.574 116.264 118.700 0.229 0.000 5.240 64 N HA 0.575 5.314 4.740 -0.000 0.000 0.179 64 N C -0.299 174.914 175.510 -0.496 0.000 1.071 64 N CA 0.714 53.603 53.050 -0.268 0.000 0.951 64 N CB 0.722 39.061 38.487 -0.247 0.000 1.566 64 N HN 2.067 nan 8.380 nan 0.000 0.633 65 G N 0.017 108.181 108.800 -1.060 0.000 2.441 65 G HA2 0.206 4.166 3.960 -0.000 0.000 0.222 65 G HA3 0.206 4.166 3.960 -0.000 0.000 0.222 65 G C 0.234 174.728 174.900 -0.676 0.000 1.254 65 G CA 0.098 44.810 45.100 -0.647 0.000 0.959 65 G HN 0.951 nan 8.290 nan 0.000 0.474 66 S N 0.502 116.047 115.700 -0.258 0.000 2.380 66 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 66 S C 2.153 176.706 174.600 -0.079 0.000 1.050 66 S CA 2.955 61.107 58.200 -0.079 0.000 1.100 66 S CB -1.112 62.133 63.200 0.074 0.000 0.984 66 S HN 0.989 nan 8.310 nan 0.000 0.434 67 F N 2.052 121.997 119.950 -0.009 0.000 2.024 67 F HA 0.104 4.631 4.527 -0.000 0.000 0.296 67 F C 1.693 177.491 175.800 -0.002 0.000 1.137 67 F CA 0.981 58.978 58.000 -0.005 0.000 1.200 67 F CB -1.208 37.783 39.000 -0.015 0.000 0.954 67 F HN 0.464 nan 8.300 nan 0.000 0.497 68 G N -0.743 107.746 108.800 -0.519 0.000 2.623 68 G HA2 0.433 4.393 3.960 -0.000 0.000 0.085 68 G HA3 0.433 4.393 3.960 -0.000 0.000 0.085 68 G C -1.618 173.012 174.900 -0.449 0.000 1.116 68 G CA -0.066 44.851 45.100 -0.305 0.000 1.200 68 G HN 0.362 nan 8.290 nan 0.000 0.556 69 V N 0.432 120.227 119.914 -0.198 0.000 2.686 69 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 69 V C -0.623 175.411 176.094 -0.101 0.000 1.065 69 V CA -0.699 61.470 62.300 -0.218 0.000 0.894 69 V CB 1.610 33.297 31.823 -0.226 0.000 1.004 69 V HN 0.635 nan 8.190 nan 0.000 0.424 70 V N 4.470 124.304 119.914 -0.133 0.000 2.495 70 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 70 V C -1.121 174.827 176.094 -0.244 0.000 1.031 70 V CA -0.645 61.643 62.300 -0.019 0.000 0.871 70 V CB 1.717 33.621 31.823 0.134 0.000 0.988 70 V HN 0.779 nan 8.190 nan 0.000 0.432 71 Y N 2.171 122.479 120.300 0.013 0.000 2.446 71 Y HA 0.521 5.071 4.550 -0.000 0.000 0.338 71 Y C 0.366 176.238 175.900 -0.045 0.000 1.055 71 Y CA -0.516 57.570 58.100 -0.024 0.000 1.101 71 Y CB 1.537 39.960 38.460 -0.061 0.000 1.221 71 Y HN 0.515 nan 8.280 nan 0.000 0.460 72 Q N 1.497 121.332 119.800 0.058 0.000 2.227 72 Q HA 0.819 5.159 4.340 -0.000 0.000 0.245 72 Q C -1.362 174.602 176.000 -0.059 0.000 0.926 72 Q CA -0.686 55.055 55.803 -0.104 0.000 0.895 72 Q CB 1.552 30.130 28.738 -0.266 0.000 1.230 72 Q HN 0.854 nan 8.270 nan 0.000 0.450 73 A N 2.646 125.391 122.820 -0.125 0.000 2.605 73 A HA 0.494 4.814 4.320 -0.000 0.000 0.294 73 A C -1.855 175.689 177.584 -0.067 0.000 1.062 73 A CA -0.721 51.260 52.037 -0.094 0.000 0.682 73 A CB 1.698 20.555 19.000 -0.239 0.000 1.278 73 A HN 0.634 nan 8.150 nan 0.000 0.410 74 K N 1.937 122.344 120.400 0.013 0.000 2.450 74 K HA 0.615 4.935 4.320 -0.000 0.000 0.257 74 K C -1.203 175.450 176.600 0.088 0.000 0.953 74 K CA -0.532 55.772 56.287 0.028 0.000 0.844 74 K CB 0.830 33.342 32.500 0.020 0.000 1.103 74 K HN 0.683 nan 8.250 nan 0.000 0.429 75 L N 5.141 126.412 121.223 0.080 0.000 2.477 75 L HA -0.032 4.308 4.340 -0.000 0.000 0.272 75 L C 1.466 178.372 176.870 0.060 0.000 1.157 75 L CA -0.698 54.200 54.840 0.096 0.000 0.889 75 L CB 0.299 42.411 42.059 0.088 0.000 1.158 75 L HN 0.945 nan 8.230 nan 0.000 0.473 76 C N 2.283 121.609 119.300 0.044 0.000 2.383 76 C HA -0.263 4.197 4.460 -0.000 0.000 0.280 76 C C 2.184 177.179 174.990 0.008 0.000 1.172 76 C CA 1.014 60.037 59.018 0.008 0.000 1.785 76 C CB -0.668 27.055 27.740 -0.030 0.000 1.959 76 C HN 0.987 nan 8.230 nan 0.000 0.424 77 D N 0.625 121.026 120.400 0.002 0.000 2.799 77 D HA -0.185 4.455 4.640 -0.000 0.000 0.309 77 D C 2.189 178.500 176.300 0.018 0.000 1.223 77 D CA 2.670 56.675 54.000 0.008 0.000 1.133 77 D CB -0.686 40.123 40.800 0.015 0.000 1.548 77 D HN 0.627 nan 8.370 nan 0.000 0.547 78 S N -1.301 114.417 115.700 0.030 0.000 2.442 78 S HA 0.047 4.517 4.470 -0.000 0.000 0.236 78 S C 1.875 176.493 174.600 0.030 0.000 1.007 78 S CA 1.425 59.644 58.200 0.032 0.000 0.965 78 S CB -0.141 63.085 63.200 0.043 0.000 0.773 78 S HN 0.739 nan 8.310 nan 0.000 0.504 79 G N 1.082 109.901 108.800 0.031 0.000 2.184 79 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 79 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 79 G C -0.106 174.815 174.900 0.034 0.000 0.975 79 G CA 0.397 45.514 45.100 0.028 0.000 0.642 79 G HN 0.746 nan 8.290 nan 0.000 0.536 80 E N -0.263 119.963 120.200 0.044 0.000 2.418 80 E HA 0.462 4.812 4.350 -0.000 0.000 0.261 80 E C 0.527 177.157 176.600 0.050 0.000 1.070 80 E CA -0.463 55.969 56.400 0.055 0.000 0.931 80 E CB 0.230 29.969 29.700 0.065 0.000 0.954 80 E HN 0.339 nan 8.360 nan 0.000 0.439 81 L N 4.485 125.744 121.223 0.059 0.000 2.307 81 L HA 0.412 4.752 4.340 -0.000 0.000 0.282 81 L C -0.432 176.479 176.870 0.070 0.000 1.051 81 L CA -0.696 54.149 54.840 0.008 0.000 0.804 81 L CB 1.366 43.399 42.059 -0.043 0.000 1.197 81 L HN 0.423 nan 8.230 nan 0.000 0.431 82 V N 0.429 120.350 119.914 0.013 0.000 3.040 82 V HA 0.947 5.066 4.120 -0.000 0.000 0.312 82 V C -0.438 175.693 176.094 0.062 0.000 1.115 82 V CA -0.785 61.569 62.300 0.089 0.000 0.998 82 V CB 1.803 33.673 31.823 0.079 0.000 1.042 82 V HN 0.771 nan 8.190 nan 0.000 0.433 83 A N 3.250 126.160 122.820 0.150 0.000 2.312 83 A HA 0.923 5.243 4.320 -0.000 0.000 0.328 83 A C -0.547 177.104 177.584 0.112 0.000 1.158 83 A CA -0.756 51.371 52.037 0.151 0.000 0.821 83 A CB 0.736 19.864 19.000 0.214 0.000 1.170 83 A HN 0.948 nan 8.150 nan 0.000 0.490 84 I N 1.434 122.082 120.570 0.129 0.000 2.447 84 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 84 I C -0.086 176.149 176.117 0.196 0.000 1.023 84 I CA -0.410 60.959 61.300 0.115 0.000 1.083 84 I CB 2.120 40.128 38.000 0.012 0.000 1.245 84 I HN 0.720 nan 8.210 nan 0.000 0.434 85 K N 7.168 127.641 120.400 0.122 0.000 2.296 85 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 85 K C -0.347 176.286 176.600 0.054 0.000 1.088 85 K CA -0.582 55.779 56.287 0.123 0.000 0.980 85 K CB 0.617 33.185 32.500 0.113 0.000 1.430 85 K HN 0.437 nan 8.250 nan 0.000 0.441 86 K N 3.754 124.199 120.400 0.075 0.000 2.339 86 K HA 0.162 4.482 4.320 -0.000 0.000 0.286 86 K C -0.631 175.936 176.600 -0.055 0.000 1.050 86 K CA -0.501 55.757 56.287 -0.048 0.000 0.956 86 K CB 0.873 33.324 32.500 -0.082 0.000 0.990 86 K HN 0.443 nan 8.250 nan 0.000 0.475 87 V N 2.443 122.359 119.914 0.004 0.000 3.159 87 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 87 V C -1.307 174.965 176.094 0.296 0.000 1.190 87 V CA -1.323 61.030 62.300 0.088 0.000 1.037 87 V CB 1.640 33.502 31.823 0.066 0.000 1.060 87 V HN 0.646 nan 8.190 nan 0.000 0.437 88 L N 2.621 124.019 121.223 0.290 0.000 2.416 88 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 88 L C -0.032 176.921 176.870 0.138 0.000 1.161 88 L CA 0.780 55.772 54.840 0.254 0.000 0.845 88 L CB 0.864 43.018 42.059 0.159 0.000 1.119 88 L HN 0.987 nan 8.230 nan 0.000 0.464 89 Q N 2.826 122.680 119.800 0.090 0.000 2.325 89 Q HA 0.272 4.612 4.340 -0.000 0.000 0.270 89 Q C -1.374 174.649 176.000 0.038 0.000 1.020 89 Q CA -0.529 55.330 55.803 0.094 0.000 0.785 89 Q CB 1.244 30.096 28.738 0.190 0.000 1.259 89 Q HN 0.520 nan 8.270 nan 0.000 0.452 90 D N 3.068 123.489 120.400 0.035 0.000 2.371 90 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 90 D C 0.770 177.074 176.300 0.007 0.000 1.193 90 D CA 0.451 54.459 54.000 0.014 0.000 0.881 90 D CB 1.148 41.959 40.800 0.018 0.000 1.143 90 D HN 0.671 nan 8.370 nan 0.000 0.473 91 K N 3.569 123.961 120.400 -0.013 0.000 2.147 91 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 91 K C 2.242 178.833 176.600 -0.015 0.000 1.049 91 K CA 2.207 58.479 56.287 -0.025 0.000 0.936 91 K CB -1.138 31.340 32.500 -0.036 0.000 0.722 91 K HN 0.557 nan 8.250 nan 0.000 0.446 92 R N -0.260 120.236 120.500 -0.007 0.000 2.103 92 R HA 0.012 4.352 4.340 -0.000 0.000 0.234 92 R C 1.699 178.001 176.300 0.002 0.000 1.132 92 R CA 1.888 57.987 56.100 -0.002 0.000 0.925 92 R CB -1.365 28.936 30.300 0.002 0.000 0.842 92 R HN 0.537 nan 8.270 nan 0.000 0.430 93 F N -1.085 118.870 119.950 0.009 0.000 2.450 93 F HA 0.693 5.220 4.527 -0.000 0.000 0.328 93 F C 1.180 176.991 175.800 0.017 0.000 1.068 93 F CA -1.539 56.469 58.000 0.013 0.000 1.007 93 F CB 1.342 40.352 39.000 0.016 0.000 1.251 93 F HN 0.827 nan 8.300 nan 0.000 0.492 94 K N -0.020 120.390 120.400 0.016 0.000 2.154 94 K HA 0.330 4.650 4.320 -0.000 0.000 0.264 94 K C -0.066 176.545 176.600 0.018 0.000 1.008 94 K CA -0.661 55.639 56.287 0.021 0.000 0.937 94 K CB 0.153 32.661 32.500 0.013 0.000 1.002 94 K HN 0.745 nan 8.250 nan 0.000 0.469 95 N N 1.346 120.056 118.700 0.018 0.000 2.442 95 N HA 0.015 4.755 4.740 -0.000 0.000 0.265 95 N C 0.894 176.391 175.510 -0.021 0.000 1.138 95 N CA 0.004 53.057 53.050 0.004 0.000 0.956 95 N CB 0.995 39.482 38.487 -0.001 0.000 1.067 95 N HN 0.686 nan 8.380 nan 0.000 0.474 96 R N 3.141 123.636 120.500 -0.008 0.000 2.066 96 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 96 R C 1.530 177.815 176.300 -0.025 0.000 1.131 96 R CA 1.253 57.346 56.100 -0.012 0.000 0.955 96 R CB -0.060 30.243 30.300 0.005 0.000 0.851 96 R HN 0.726 nan 8.270 nan 0.000 0.432 97 E N 0.410 120.601 120.200 -0.014 0.000 2.058 97 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 97 E C 2.051 178.602 176.600 -0.082 0.000 0.997 97 E CA 1.367 57.758 56.400 -0.015 0.000 0.801 97 E CB -0.106 29.607 29.700 0.020 0.000 0.746 97 E HN 0.197 nan 8.360 nan 0.000 0.450 98 L N 1.573 122.730 121.223 -0.110 0.000 1.990 98 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 98 L C 2.275 179.021 176.870 -0.206 0.000 1.072 98 L CA 1.978 56.694 54.840 -0.206 0.000 0.755 98 L CB -0.900 40.990 42.059 -0.283 0.000 0.889 98 L HN 0.199 nan 8.230 nan 0.000 0.432 99 Q N -0.511 119.200 119.800 -0.149 0.000 2.029 99 Q HA -0.267 4.073 4.340 -0.000 0.000 0.209 99 Q C 2.219 178.142 176.000 -0.129 0.000 0.999 99 Q CA 2.248 57.980 55.803 -0.118 0.000 0.857 99 Q CB -0.390 28.306 28.738 -0.069 0.000 0.926 99 Q HN 0.534 nan 8.270 nan 0.000 0.415 100 I N 0.658 121.152 120.570 -0.127 0.000 2.053 100 I HA -0.342 3.828 4.170 -0.000 0.000 0.236 100 I C 2.482 178.444 176.117 -0.259 0.000 1.038 100 I CA 1.573 62.769 61.300 -0.173 0.000 1.304 100 I CB -0.950 36.965 38.000 -0.141 0.000 1.023 100 I HN 0.404 nan 8.210 nan 0.000 0.395 101 M N 0.279 119.710 119.600 -0.282 0.000 2.116 101 M HA -0.259 4.221 4.480 -0.000 0.000 0.255 101 M C 2.294 178.460 176.300 -0.223 0.000 1.075 101 M CA 1.928 57.037 55.300 -0.319 0.000 1.087 101 M CB -1.254 31.193 32.600 -0.254 0.000 1.340 101 M HN 0.340 nan 8.290 nan 0.000 0.402 102 R N -0.434 119.962 120.500 -0.173 0.000 2.189 102 R HA -0.083 4.257 4.340 -0.000 0.000 0.218 102 R C 1.955 178.200 176.300 -0.091 0.000 1.074 102 R CA 0.752 56.790 56.100 -0.103 0.000 0.991 102 R CB -0.321 29.930 30.300 -0.082 0.000 0.883 102 R HN 0.353 nan 8.270 nan 0.000 0.457 103 K N 0.917 121.230 120.400 -0.146 0.000 2.525 103 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 103 K C -0.336 176.115 176.600 -0.248 0.000 1.029 103 K CA 0.319 56.509 56.287 -0.163 0.000 1.029 103 K CB 0.275 32.647 32.500 -0.213 0.000 0.814 103 K HN 0.051 nan 8.250 nan 0.000 0.503 104 L N 0.968 122.073 121.223 -0.196 0.000 2.381 104 L HA 0.339 4.678 4.340 -0.000 0.000 0.274 104 L C -1.297 175.569 176.870 -0.006 0.000 0.988 104 L CA -0.988 53.772 54.840 -0.133 0.000 0.824 104 L CB 1.791 43.700 42.059 -0.251 0.000 1.263 104 L HN -0.067 nan 8.230 nan 0.000 0.410 105 D N 2.787 123.259 120.400 0.120 0.000 2.479 105 D HA 0.351 4.990 4.640 -0.000 0.000 0.246 105 D C -1.391 174.860 176.300 -0.082 0.000 1.336 105 D CA -0.025 53.989 54.000 0.024 0.000 0.967 105 D CB 1.054 41.877 40.800 0.039 0.000 1.275 105 D HN 0.508 nan 8.370 nan 0.000 0.577 106 H N 2.548 121.466 119.070 -0.252 0.000 3.086 106 H HA 0.119 4.675 4.556 -0.000 0.000 0.353 106 H C 1.272 176.463 175.328 -0.229 0.000 1.134 106 H CA -0.469 55.341 56.048 -0.398 0.000 1.248 106 H CB 1.586 30.944 29.762 -0.672 0.000 1.878 106 H HN 0.512 nan 8.280 nan 0.000 0.527 107 C N 2.360 121.242 119.300 -0.697 0.000 2.410 107 C HA -0.001 4.459 4.460 -0.000 0.000 0.281 107 C C 0.933 175.831 174.990 -0.153 0.000 1.318 107 C CA 0.814 59.610 59.018 -0.370 0.000 1.776 107 C CB -1.403 26.107 27.740 -0.383 0.000 1.942 107 C HN 0.633 nan 8.230 nan 0.000 0.508 108 N N 0.619 119.342 118.700 0.039 0.000 2.453 108 N HA 0.553 5.293 4.740 -0.000 0.000 0.270 108 N C -0.826 174.776 175.510 0.153 0.000 1.195 108 N CA 0.008 53.134 53.050 0.126 0.000 0.902 108 N CB 0.205 38.779 38.487 0.146 0.000 1.186 108 N HN 0.563 nan 8.380 nan 0.000 0.510 109 I N 0.750 121.396 120.570 0.126 0.000 2.644 109 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 109 I C -0.091 176.067 176.117 0.068 0.000 1.180 109 I CA -1.390 59.992 61.300 0.137 0.000 1.040 109 I CB 2.213 40.299 38.000 0.145 0.000 1.255 109 I HN -0.127 nan 8.210 nan 0.000 0.422 110 V N 4.054 124.019 119.914 0.085 0.000 2.694 110 V HA 0.251 4.371 4.120 -0.000 0.000 0.306 110 V C 0.239 176.333 176.094 0.000 0.000 1.054 110 V CA -0.034 62.289 62.300 0.037 0.000 1.161 110 V CB 0.682 32.535 31.823 0.049 0.000 0.916 110 V HN 0.846 nan 8.190 nan 0.000 0.490 111 R N 3.608 124.100 120.500 -0.013 0.000 2.254 111 R HA 0.534 4.874 4.340 -0.000 0.000 0.318 111 R C -0.410 175.876 176.300 -0.023 0.000 1.031 111 R CA -0.874 55.205 56.100 -0.035 0.000 0.905 111 R CB 1.228 31.505 30.300 -0.040 0.000 1.050 111 R HN 0.912 nan 8.270 nan 0.000 0.456 112 L N 4.343 125.544 121.223 -0.037 0.000 2.416 112 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 112 L C 0.602 177.455 176.870 -0.028 0.000 1.161 112 L CA 0.779 55.617 54.840 -0.002 0.000 0.845 112 L CB 0.687 42.745 42.059 -0.002 0.000 1.119 112 L HN 0.721 nan 8.230 nan 0.000 0.464 113 R N 3.210 123.691 120.500 -0.032 0.000 2.310 113 R HA 0.259 4.599 4.340 -0.000 0.000 0.199 113 R C -0.818 175.151 176.300 -0.551 0.000 0.891 113 R CA 0.001 55.935 56.100 -0.276 0.000 1.060 113 R CB 0.580 30.761 30.300 -0.198 0.000 1.188 113 R HN 0.558 nan 8.270 nan 0.000 0.607 114 Y N -0.356 120.022 120.300 0.130 0.000 2.521 114 Y HA 0.272 4.822 4.550 -0.000 0.000 0.332 114 Y C -0.666 175.373 175.900 0.233 0.000 1.121 114 Y CA -1.707 56.451 58.100 0.097 0.000 1.037 114 Y CB 1.270 39.771 38.460 0.068 0.000 1.330 114 Y HN -0.105 nan 8.280 nan 0.000 0.452 115 F N 0.745 120.857 119.950 0.271 0.000 2.712 115 F HA 0.998 5.525 4.527 -0.000 0.000 0.367 115 F C -1.094 174.878 175.800 0.287 0.000 1.132 115 F CA -2.027 56.062 58.000 0.148 0.000 1.066 115 F CB 2.170 41.144 39.000 -0.042 0.000 1.416 115 F HN 0.374 nan 8.300 nan 0.000 0.515 116 F N -2.083 117.843 119.950 -0.040 0.000 2.791 116 F HA 0.486 5.013 4.527 -0.000 0.000 0.322 116 F C -2.565 173.109 175.800 -0.211 0.000 1.117 116 F CA -2.023 55.902 58.000 -0.125 0.000 0.953 116 F CB -0.097 38.864 39.000 -0.065 0.000 1.254 116 F HN 0.608 nan 8.300 nan 0.000 0.461 117 Y N 2.041 122.487 120.300 0.244 0.000 2.432 117 Y HA 0.822 5.372 4.550 -0.000 0.000 0.322 117 Y C 0.813 176.840 175.900 0.212 0.000 1.246 117 Y CA 0.346 58.522 58.100 0.127 0.000 1.268 117 Y CB 1.896 40.434 38.460 0.130 0.000 1.276 117 Y HN 1.023 nan 8.280 nan 0.000 0.499 118 S N -0.474 115.416 115.700 0.315 0.000 2.715 118 S HA 0.750 5.220 4.470 -0.000 0.000 0.284 118 S C -1.068 173.690 174.600 0.263 0.000 1.216 118 S CA -0.380 57.991 58.200 0.284 0.000 0.970 118 S CB 0.907 64.291 63.200 0.307 0.000 1.273 118 S HN 1.109 nan 8.310 nan 0.000 0.509 122 K N 1.645 122.189 120.400 0.239 0.000 2.300 122 K HA 0.678 4.998 4.320 -0.000 0.000 0.264 122 K C 0.127 176.731 176.600 0.007 0.000 1.083 122 K CA 0.039 56.380 56.287 0.091 0.000 0.958 122 K CB 0.110 32.651 32.500 0.069 0.000 1.318 122 K HN 0.831 nan 8.250 nan 0.000 0.448 123 K N 0.240 120.653 120.400 0.021 0.000 2.380 123 K HA 0.377 4.696 4.320 -0.000 0.000 0.267 123 K C 1.009 177.594 176.600 -0.025 0.000 0.990 123 K CA 0.629 56.918 56.287 0.004 0.000 0.946 123 K CB -1.259 31.251 32.500 0.016 0.000 0.937 123 K HN 1.259 nan 8.250 nan 0.000 0.491 124 D N -0.495 119.888 120.400 -0.028 0.000 3.076 124 D HA -0.149 4.491 4.640 -0.000 0.000 0.218 124 D C 0.083 176.345 176.300 -0.065 0.000 1.156 124 D CA 1.855 55.834 54.000 -0.036 0.000 0.921 124 D CB -1.937 38.848 40.800 -0.025 0.000 1.113 124 D HN 0.878 nan 8.370 nan 0.000 0.418 125 E N -2.245 117.889 120.200 -0.110 0.000 2.430 125 E HA 0.651 5.001 4.350 -0.000 0.000 0.279 125 E C -1.115 175.311 176.600 -0.291 0.000 1.003 125 E CA -0.675 55.624 56.400 -0.168 0.000 0.801 125 E CB 2.792 32.392 29.700 -0.168 0.000 1.313 125 E HN 0.303 nan 8.360 nan 0.000 0.459 126 V N 1.965 121.721 119.914 -0.264 0.000 2.483 126 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 126 V C -1.101 174.868 176.094 -0.209 0.000 1.035 126 V CA -0.524 61.663 62.300 -0.188 0.000 0.896 126 V CB 0.855 32.657 31.823 -0.036 0.000 0.986 126 V HN 0.549 nan 8.190 nan 0.000 0.447 127 Y N 4.027 124.395 120.300 0.114 0.000 2.360 127 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 127 Y C -0.063 175.861 175.900 0.040 0.000 1.039 127 Y CA -0.878 57.260 58.100 0.063 0.000 1.109 127 Y CB 1.933 40.400 38.460 0.011 0.000 1.201 127 Y HN 0.503 nan 8.280 nan 0.000 0.458 128 L N 4.987 126.294 121.223 0.140 0.000 2.282 128 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 128 L C -1.098 175.610 176.870 -0.270 0.000 1.033 128 L CA -0.606 54.121 54.840 -0.189 0.000 0.807 128 L CB 0.660 42.663 42.059 -0.092 0.000 1.209 128 L HN 0.583 nan 8.230 nan 0.000 0.423 129 N N 6.802 125.172 118.700 -0.550 0.000 2.443 129 N HA 0.377 5.116 4.740 -0.000 0.000 0.269 129 N C -1.327 173.994 175.510 -0.314 0.000 0.985 129 N CA -0.598 52.121 53.050 -0.552 0.000 0.921 129 N CB 1.851 39.677 38.487 -1.101 0.000 1.195 129 N HN 0.540 nan 8.380 nan 0.000 0.492 130 L N 2.421 123.587 121.223 -0.095 0.000 2.265 130 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 130 L C 0.016 176.944 176.870 0.096 0.000 1.058 130 L CA -0.856 54.008 54.840 0.041 0.000 0.809 130 L CB 1.128 43.205 42.059 0.030 0.000 1.179 130 L HN 0.139 nan 8.230 nan 0.000 0.429 131 V N 5.800 125.829 119.914 0.192 0.000 2.383 131 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 131 V C 0.185 176.374 176.094 0.157 0.000 1.036 131 V CA -0.218 62.203 62.300 0.202 0.000 0.889 131 V CB 1.456 33.476 31.823 0.329 0.000 0.985 131 V HN 0.528 nan 8.190 nan 0.000 0.459 132 L N 2.925 124.221 121.223 0.123 0.000 2.376 132 L HA 0.589 4.929 4.340 -0.000 0.000 0.258 132 L C -0.292 176.638 176.870 0.101 0.000 1.013 132 L CA -1.030 53.866 54.840 0.093 0.000 0.822 132 L CB 1.717 43.826 42.059 0.084 0.000 1.388 132 L HN 0.390 nan 8.230 nan 0.000 0.413 133 D N 0.740 121.183 120.400 0.072 0.000 2.601 133 D HA -0.076 4.564 4.640 -0.000 0.000 0.229 133 D C -0.910 175.462 176.300 0.120 0.000 1.140 133 D CA 0.811 54.856 54.000 0.075 0.000 0.862 133 D CB 0.360 41.176 40.800 0.026 0.000 1.192 133 D HN 0.329 nan 8.370 nan 0.000 0.480 134 Y N 1.431 121.740 120.300 0.015 0.000 2.387 134 Y HA 0.476 5.026 4.550 -0.000 0.000 0.336 134 Y C -1.108 174.791 175.900 -0.002 0.000 1.067 134 Y CA -0.688 57.418 58.100 0.010 0.000 1.114 134 Y CB 1.073 39.542 38.460 0.016 0.000 1.208 134 Y HN 0.107 nan 8.280 nan 0.000 0.458 135 V N 8.068 127.441 119.914 -0.903 0.000 2.656 135 V HA 0.320 4.440 4.120 -0.000 0.000 0.307 135 V C -2.025 173.436 176.094 -1.054 0.000 1.051 135 V CA -1.710 60.153 62.300 -0.730 0.000 0.893 135 V CB 1.845 33.458 31.823 -0.350 0.000 0.999 135 V HN 0.749 nan 8.190 nan 0.000 0.426 136 P HA 0.029 nan 4.420 nan 0.000 0.215 136 P C 0.253 177.454 177.300 -0.164 0.000 1.157 136 P CA 1.084 64.004 63.100 -0.301 0.000 0.859 136 P CB 0.465 32.111 31.700 -0.090 0.000 0.786 137 E N -1.224 118.877 120.200 -0.165 0.000 2.316 137 E HA 0.443 4.793 4.350 -0.000 0.000 0.258 137 E C -0.208 176.305 176.600 -0.145 0.000 0.952 137 E CA -0.278 56.055 56.400 -0.112 0.000 0.818 137 E CB 1.668 31.316 29.700 -0.087 0.000 1.260 137 E HN -0.037 nan 8.360 nan 0.000 0.416 138 T N -2.914 111.580 114.554 -0.100 0.000 2.886 138 T HA 0.259 4.609 4.350 -0.000 0.000 0.292 138 T C 1.162 175.805 174.700 -0.095 0.000 1.012 138 T CA -0.706 61.328 62.100 -0.110 0.000 0.982 138 T CB 1.144 69.973 68.868 -0.065 0.000 1.018 138 T HN 0.050 nan 8.240 nan 0.000 0.451 139 V N 2.500 122.316 119.914 -0.164 0.000 2.311 139 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 139 V C 2.001 178.068 176.094 -0.044 0.000 1.077 139 V CA 2.648 64.856 62.300 -0.154 0.000 1.067 139 V CB -1.384 30.339 31.823 -0.168 0.000 0.659 139 V HN 0.950 nan 8.190 nan 0.000 0.451 140 Y N 1.102 121.340 120.300 -0.103 0.000 2.014 140 Y HA -0.349 4.201 4.550 -0.000 0.000 0.270 140 Y C 2.709 178.602 175.900 -0.012 0.000 1.145 140 Y CA 2.392 60.464 58.100 -0.046 0.000 1.106 140 Y CB -0.359 38.071 38.460 -0.050 0.000 0.968 140 Y HN 0.049 nan 8.280 nan 0.000 0.484 141 R N 0.060 120.674 120.500 0.191 0.000 2.162 141 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 141 R C 2.316 178.626 176.300 0.017 0.000 1.129 141 R CA 2.196 58.359 56.100 0.105 0.000 0.940 141 R CB -1.388 28.977 30.300 0.108 0.000 0.875 141 R HN 0.398 nan 8.270 nan 0.000 0.437 142 V N 0.106 120.015 119.914 -0.009 0.000 2.287 142 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 142 V C 2.197 178.279 176.094 -0.019 0.000 1.053 142 V CA 2.132 64.418 62.300 -0.023 0.000 1.027 142 V CB -0.790 30.962 31.823 -0.119 0.000 0.646 142 V HN 0.555 nan 8.190 nan 0.000 0.447 143 A N -0.802 121.966 122.820 -0.087 0.000 2.066 143 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 143 A C 2.368 179.940 177.584 -0.021 0.000 1.157 143 A CA 1.437 53.431 52.037 -0.072 0.000 0.670 143 A CB -0.471 18.474 19.000 -0.091 0.000 0.804 143 A HN 0.480 nan 8.150 nan 0.000 0.453 144 R N -1.187 119.248 120.500 -0.109 0.000 2.090 144 R HA -0.141 4.199 4.340 -0.000 0.000 0.228 144 R C 2.229 178.575 176.300 0.078 0.000 1.110 144 R CA 1.291 57.333 56.100 -0.096 0.000 0.973 144 R CB -0.405 29.741 30.300 -0.256 0.000 0.869 144 R HN 0.712 nan 8.270 nan 0.000 0.440 145 H N 0.175 119.267 119.070 0.036 0.000 2.267 145 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 145 H C 1.477 176.876 175.328 0.118 0.000 1.080 145 H CA 2.214 58.313 56.048 0.084 0.000 1.278 145 H CB -0.855 28.983 29.762 0.127 0.000 1.365 145 H HN 0.280 nan 8.280 nan 0.000 0.489 146 Y N 0.119 120.582 120.300 0.272 0.000 2.241 146 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 146 Y C 3.350 179.307 175.900 0.096 0.000 1.166 146 Y CA 1.342 59.535 58.100 0.156 0.000 1.203 146 Y CB -0.112 38.367 38.460 0.031 0.000 0.977 146 Y HN 0.238 nan 8.280 nan 0.000 0.529 147 S N -0.714 115.107 115.700 0.202 0.000 2.377 147 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 147 S C 2.340 176.974 174.600 0.057 0.000 1.030 147 S CA 0.710 58.971 58.200 0.101 0.000 0.970 147 S CB -0.086 63.148 63.200 0.056 0.000 0.830 147 S HN 0.278 nan 8.310 nan 0.000 0.473 148 R N 0.892 121.416 120.500 0.041 0.000 2.103 148 R HA 0.052 4.392 4.340 -0.000 0.000 0.242 148 R C 2.075 178.369 176.300 -0.010 0.000 1.142 148 R CA 1.186 57.284 56.100 -0.003 0.000 0.960 148 R CB -1.430 28.842 30.300 -0.048 0.000 0.858 148 R HN 0.547 nan 8.270 nan 0.000 0.439 149 A N -0.214 122.609 122.820 0.004 0.000 2.476 149 A HA 0.278 4.598 4.320 -0.000 0.000 0.263 149 A C 0.924 178.509 177.584 0.003 0.000 1.342 149 A CA 0.174 52.203 52.037 -0.014 0.000 0.926 149 A CB -0.429 18.552 19.000 -0.031 0.000 1.019 149 A HN 0.540 nan 8.150 nan 0.000 0.515 150 K N -1.593 118.820 120.400 0.022 0.000 3.290 150 K HA -0.288 4.032 4.320 -0.000 0.000 0.309 150 K C 0.806 177.428 176.600 0.037 0.000 1.207 150 K CA 1.721 58.024 56.287 0.027 0.000 0.939 150 K CB -1.353 31.155 32.500 0.014 0.000 1.230 150 K HN 0.849 nan 8.250 nan 0.000 0.428 151 Q N -0.606 119.216 119.800 0.036 0.000 2.189 151 Q HA 0.588 4.928 4.340 -0.000 0.000 0.193 151 Q C 0.580 176.668 176.000 0.147 0.000 1.034 151 Q CA -0.132 55.702 55.803 0.052 0.000 1.062 151 Q CB 1.090 29.814 28.738 -0.024 0.000 1.118 151 Q HN 0.346 nan 8.270 nan 0.000 0.569 152 T N -3.609 111.069 114.554 0.208 0.000 2.787 152 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 152 T C -0.870 174.064 174.700 0.390 0.000 1.221 152 T CA -0.971 61.313 62.100 0.307 0.000 1.006 152 T CB 0.967 69.924 68.868 0.148 0.000 1.328 152 T HN 0.572 nan 8.240 nan 0.000 0.509 153 L N 2.755 124.080 121.223 0.170 0.000 2.433 153 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 153 L C -2.197 174.729 176.870 0.094 0.000 1.128 153 L CA -1.666 53.147 54.840 -0.044 0.000 0.875 153 L CB -0.473 41.446 42.059 -0.234 0.000 1.171 153 L HN 0.464 nan 8.230 nan 0.000 0.463 154 P HA -0.136 nan 4.420 nan 0.000 0.260 154 P C 1.137 178.453 177.300 0.026 0.000 1.147 154 P CA 0.229 63.404 63.100 0.124 0.000 0.758 154 P CB 0.358 32.178 31.700 0.200 0.000 0.744 155 V N 4.571 124.480 119.914 -0.009 0.000 2.332 155 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 155 V C 2.191 178.223 176.094 -0.104 0.000 1.055 155 V CA 1.844 64.134 62.300 -0.018 0.000 1.038 155 V CB -0.894 30.935 31.823 0.009 0.000 0.651 155 V HN 0.551 nan 8.190 nan 0.000 0.450 156 I N -0.189 120.268 120.570 -0.188 0.000 2.109 156 I HA -0.367 3.803 4.170 -0.000 0.000 0.233 156 I C 2.188 178.097 176.117 -0.347 0.000 1.005 156 I CA 2.140 63.256 61.300 -0.306 0.000 1.294 156 I CB -0.770 36.979 38.000 -0.418 0.000 1.005 156 I HN 0.378 nan 8.210 nan 0.000 0.392 157 Y N 0.114 120.221 120.300 -0.322 0.000 2.215 157 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 157 Y C 2.451 177.849 175.900 -0.836 0.000 1.207 157 Y CA 1.779 59.500 58.100 -0.631 0.000 1.196 157 Y CB -1.455 36.709 38.460 -0.494 0.000 0.969 157 Y HN 0.156 nan 8.280 nan 0.000 0.528 158 V N -0.306 119.468 119.914 -0.234 0.000 2.221 158 V HA -0.298 3.822 4.120 -0.000 0.000 0.242 158 V C 2.233 178.326 176.094 -0.000 0.000 1.041 158 V CA 1.970 64.225 62.300 -0.075 0.000 0.995 158 V CB -0.679 31.193 31.823 0.081 0.000 0.635 158 V HN 0.269 nan 8.190 nan 0.000 0.448 159 K N -0.099 120.275 120.400 -0.043 0.000 2.030 159 K HA -0.280 4.040 4.320 -0.000 0.000 0.222 159 K C 2.124 178.820 176.600 0.160 0.000 1.056 159 K CA 2.214 58.490 56.287 -0.019 0.000 0.957 159 K CB -0.744 31.555 32.500 -0.336 0.000 0.727 159 K HN 0.254 nan 8.250 nan 0.000 0.452 160 L N -0.067 121.122 121.223 -0.056 0.000 2.058 160 L HA -0.324 4.016 4.340 -0.000 0.000 0.226 160 L C 2.649 179.628 176.870 0.181 0.000 1.089 160 L CA 1.773 56.597 54.840 -0.027 0.000 0.799 160 L CB -0.636 41.326 42.059 -0.163 0.000 0.900 160 L HN 0.302 nan 8.230 nan 0.000 0.442 161 Y N -2.064 118.297 120.300 0.103 0.000 2.153 161 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 161 Y C 2.553 178.478 175.900 0.041 0.000 1.119 161 Y CA 0.434 58.563 58.100 0.048 0.000 1.116 161 Y CB -0.994 37.471 38.460 0.008 0.000 1.004 161 Y HN 0.067 nan 8.280 nan 0.000 0.501 162 M N -0.706 119.065 119.600 0.285 0.000 2.146 162 M HA -0.304 4.176 4.480 -0.000 0.000 0.256 162 M C 2.155 178.527 176.300 0.120 0.000 1.075 162 M CA 1.567 56.991 55.300 0.207 0.000 1.082 162 M CB -1.602 31.334 32.600 0.559 0.000 1.355 162 M HN 0.481 nan 8.290 nan 0.000 0.402 163 Y N 0.611 120.925 120.300 0.023 0.000 2.243 163 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 163 Y C 2.285 178.102 175.900 -0.137 0.000 1.124 163 Y CA 1.572 59.471 58.100 -0.335 0.000 1.159 163 Y CB -0.136 38.065 38.460 -0.432 0.000 1.008 163 Y HN 0.329 nan 8.280 nan 0.000 0.527 164 Q N -0.200 119.670 119.800 0.116 0.000 2.224 164 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 164 Q C 2.079 178.036 176.000 -0.072 0.000 0.970 164 Q CA 1.323 57.151 55.803 0.041 0.000 0.865 164 Q CB -0.140 28.652 28.738 0.090 0.000 0.922 164 Q HN 0.528 nan 8.270 nan 0.000 0.445 165 L N -0.454 120.687 121.223 -0.137 0.000 2.044 165 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 165 L C 1.757 178.468 176.870 -0.264 0.000 1.075 165 L CA 1.634 56.328 54.840 -0.242 0.000 0.747 165 L CB -0.368 41.470 42.059 -0.368 0.000 0.903 165 L HN -0.002 nan 8.230 nan 0.000 0.435 166 F N 0.280 120.117 119.950 -0.187 0.000 2.216 166 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 166 F C 2.652 178.308 175.800 -0.240 0.000 1.085 166 F CA 1.189 59.056 58.000 -0.223 0.000 1.326 166 F CB -0.653 38.178 39.000 -0.282 0.000 1.027 166 F HN 0.062 nan 8.300 nan 0.000 0.497 167 R N 0.014 120.442 120.500 -0.120 0.000 2.066 167 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 167 R C 2.542 178.784 176.300 -0.096 0.000 1.131 167 R CA 1.745 57.801 56.100 -0.073 0.000 0.955 167 R CB -0.666 29.578 30.300 -0.093 0.000 0.851 167 R HN 0.376 nan 8.270 nan 0.000 0.432 168 S N 0.959 116.586 115.700 -0.122 0.000 2.382 168 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 168 S C 2.119 176.657 174.600 -0.103 0.000 1.027 168 S CA 0.897 58.989 58.200 -0.181 0.000 0.991 168 S CB -0.520 62.649 63.200 -0.051 0.000 0.823 168 S HN 0.208 nan 8.310 nan 0.000 0.469 169 L N 1.613 122.752 121.223 -0.140 0.000 1.994 169 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 169 L C 3.281 179.949 176.870 -0.338 0.000 1.071 169 L CA 1.274 55.921 54.840 -0.321 0.000 0.745 169 L CB -1.110 40.752 42.059 -0.328 0.000 0.892 169 L HN 0.471 nan 8.230 nan 0.000 0.431 170 A N -0.627 122.128 122.820 -0.108 0.000 1.997 170 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 170 A C 2.164 179.819 177.584 0.118 0.000 1.172 170 A CA 2.191 54.245 52.037 0.028 0.000 0.645 170 A CB -0.857 18.198 19.000 0.092 0.000 0.813 170 A HN 0.571 nan 8.150 nan 0.000 0.454 171 Y N 0.677 120.950 120.300 -0.045 0.000 2.262 171 Y HA 0.023 4.573 4.550 -0.000 0.000 0.295 171 Y C 2.006 178.022 175.900 0.194 0.000 1.121 171 Y CA 1.224 59.343 58.100 0.032 0.000 1.144 171 Y CB -0.256 38.065 38.460 -0.232 0.000 1.043 171 Y HN 0.359 nan 8.280 nan 0.000 0.528 172 I N -2.091 118.491 120.570 0.019 0.000 2.394 172 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 172 I C 1.853 178.124 176.117 0.257 0.000 1.136 172 I CA 1.709 63.030 61.300 0.034 0.000 1.425 172 I CB -0.868 37.247 38.000 0.192 0.000 1.079 172 I HN 0.216 nan 8.210 nan 0.000 0.425 173 H N 1.395 120.524 119.070 0.098 0.000 2.491 173 H HA -0.075 4.481 4.556 -0.000 0.000 0.290 173 H C 2.402 177.775 175.328 0.075 0.000 1.050 173 H CA 1.043 57.150 56.048 0.097 0.000 1.309 173 H CB 0.158 29.977 29.762 0.095 0.000 1.392 173 H HN 0.582 nan 8.280 nan 0.000 0.554 174 S N 0.127 115.935 115.700 0.180 0.000 2.561 174 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 174 S C 1.176 175.679 174.600 -0.160 0.000 0.977 174 S CA 0.364 58.565 58.200 0.001 0.000 0.926 174 S CB -0.465 62.699 63.200 -0.060 0.000 0.769 174 S HN 0.268 nan 8.310 nan 0.000 0.533 175 F N 1.650 121.541 119.950 -0.098 0.000 2.727 175 F HA 0.410 4.937 4.527 -0.000 0.000 0.302 175 F C 1.858 177.633 175.800 -0.042 0.000 1.097 175 F CA -0.024 57.925 58.000 -0.084 0.000 1.330 175 F CB 0.009 38.935 39.000 -0.124 0.000 1.084 175 F HN 0.354 nan 8.300 nan 0.000 0.578 176 G N 1.649 110.521 108.800 0.121 0.000 2.168 176 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 176 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 176 G C 0.275 175.211 174.900 0.061 0.000 0.997 176 G CA -0.007 45.125 45.100 0.054 0.000 0.708 176 G HN 0.357 nan 8.290 nan 0.000 0.520 177 I N -0.463 120.185 120.570 0.129 0.000 2.581 177 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 177 I C 0.757 176.962 176.117 0.147 0.000 1.047 177 I CA -0.445 60.927 61.300 0.120 0.000 1.374 177 I CB 1.423 39.496 38.000 0.120 0.000 1.423 177 I HN 0.213 nan 8.210 nan 0.000 0.549 178 C N 5.337 124.715 119.300 0.129 0.000 2.547 178 C HA 0.306 4.766 4.460 -0.000 0.000 0.313 178 C C 1.431 176.526 174.990 0.176 0.000 1.191 178 C CA -0.496 58.613 59.018 0.151 0.000 1.474 178 C CB 1.045 28.834 27.740 0.082 0.000 2.081 178 C HN 0.878 nan 8.230 nan 0.000 0.476 179 H N 3.040 122.183 119.070 0.122 0.000 2.363 179 H HA 0.051 4.607 4.556 -0.000 0.000 0.301 179 H C 1.197 176.505 175.328 -0.034 0.000 1.074 179 H CA 2.019 58.048 56.048 -0.031 0.000 1.354 179 H CB 0.178 29.856 29.762 -0.141 0.000 1.397 179 H HN 0.846 nan 8.280 nan 0.000 0.516 180 R N 0.101 120.716 120.500 0.192 0.000 3.953 180 R HA -0.187 4.153 4.340 -0.000 0.000 0.340 180 R C -0.748 175.635 176.300 0.138 0.000 1.195 180 R CA 1.025 57.191 56.100 0.111 0.000 0.929 180 R CB -1.776 28.560 30.300 0.061 0.000 1.402 180 R HN 0.350 nan 8.270 nan 0.000 0.540 181 D N 0.101 120.678 120.400 0.295 0.000 3.784 181 D HA 0.123 4.763 4.640 -0.000 0.000 0.261 181 D C -0.696 175.535 176.300 -0.115 0.000 1.391 181 D CA -0.326 53.770 54.000 0.161 0.000 0.797 181 D CB 0.219 41.108 40.800 0.148 0.000 1.391 181 D HN 0.020 nan 8.370 nan 0.000 0.734 182 I N 2.676 123.106 120.570 -0.234 0.000 2.436 182 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 182 I C 0.737 176.610 176.117 -0.407 0.000 1.083 182 I CA 0.186 61.239 61.300 -0.411 0.000 1.372 182 I CB 0.016 37.835 38.000 -0.302 0.000 1.408 182 I HN 0.224 nan 8.210 nan 0.000 0.516 183 K N 6.442 126.556 120.400 -0.477 0.000 2.536 183 K HA 0.573 4.893 4.320 -0.000 0.000 0.269 183 K C -2.744 173.597 176.600 -0.430 0.000 0.965 183 K CA -1.628 54.249 56.287 -0.683 0.000 0.860 183 K CB 1.461 33.684 32.500 -0.462 0.000 1.423 183 K HN -0.120 nan 8.250 nan 0.000 0.438 184 P HA -0.236 nan 4.420 nan 0.000 0.217 184 P C 1.185 178.456 177.300 -0.049 0.000 1.148 184 P CA 1.393 64.429 63.100 -0.107 0.000 0.834 184 P CB 0.213 31.963 31.700 0.082 0.000 0.783 185 Q N -1.339 118.419 119.800 -0.071 0.000 2.297 185 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 185 Q C 1.054 176.938 176.000 -0.194 0.000 0.962 185 Q CA 0.823 56.539 55.803 -0.144 0.000 0.879 185 Q CB -0.204 28.349 28.738 -0.308 0.000 0.947 185 Q HN 0.159 nan 8.270 nan 0.000 0.462 186 N N -0.372 118.198 118.700 -0.218 0.000 2.235 186 N HA 0.137 4.877 4.740 -0.000 0.000 0.209 186 N C -0.977 174.399 175.510 -0.223 0.000 1.122 186 N CA 0.224 53.137 53.050 -0.228 0.000 0.845 186 N CB 0.638 38.968 38.487 -0.262 0.000 1.004 186 N HN 0.167 nan 8.380 nan 0.000 0.499 187 L N 1.697 122.793 121.223 -0.211 0.000 2.301 187 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 187 L C -0.287 176.459 176.870 -0.207 0.000 1.022 187 L CA -0.468 54.245 54.840 -0.211 0.000 0.854 187 L CB 1.196 43.117 42.059 -0.230 0.000 1.226 187 L HN -0.230 nan 8.230 nan 0.000 0.429 188 L N 4.427 125.537 121.223 -0.187 0.000 2.326 188 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 188 L C -0.188 176.537 176.870 -0.243 0.000 1.092 188 L CA -0.295 54.425 54.840 -0.201 0.000 0.810 188 L CB 1.199 43.151 42.059 -0.179 0.000 1.153 188 L HN 0.454 nan 8.230 nan 0.000 0.439 189 L N 2.480 123.541 121.223 -0.269 0.000 2.334 189 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 189 L C -0.350 176.391 176.870 -0.214 0.000 1.014 189 L CA -0.568 54.087 54.840 -0.309 0.000 0.815 189 L CB 2.065 43.889 42.059 -0.392 0.000 1.268 189 L HN 0.562 nan 8.230 nan 0.000 0.428 190 D N 4.399 124.703 120.400 -0.159 0.000 2.317 190 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 190 D C -1.769 174.494 176.300 -0.062 0.000 1.112 190 D CA -1.780 52.159 54.000 -0.101 0.000 0.840 190 D CB 2.268 43.028 40.800 -0.066 0.000 1.078 190 D HN 0.241 nan 8.370 nan 0.000 0.486 191 P HA -0.082 nan 4.420 nan 0.000 0.217 191 P C 0.520 177.818 177.300 -0.003 0.000 1.151 191 P CA 0.783 63.852 63.100 -0.051 0.000 0.828 191 P CB 0.793 32.459 31.700 -0.057 0.000 0.788 192 D N -0.321 120.085 120.400 0.009 0.000 2.137 192 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 192 D C 2.117 178.449 176.300 0.052 0.000 0.970 192 D CA 2.014 56.033 54.000 0.033 0.000 0.837 192 D CB -0.871 39.943 40.800 0.023 0.000 0.981 192 D HN 0.280 nan 8.370 nan 0.000 0.475 193 T N -2.543 112.034 114.554 0.039 0.000 3.081 193 T HA 0.375 4.725 4.350 -0.000 0.000 0.255 193 T C 1.372 176.117 174.700 0.074 0.000 1.113 193 T CA 0.895 63.019 62.100 0.041 0.000 1.082 193 T CB 0.143 69.018 68.868 0.012 0.000 0.939 193 T HN 0.144 nan 8.240 nan 0.000 0.506 194 A N -0.118 122.773 122.820 0.119 0.000 2.979 194 A HA -0.118 4.202 4.320 -0.000 0.000 0.260 194 A C 0.518 178.211 177.584 0.181 0.000 1.282 194 A CA 0.727 52.911 52.037 0.245 0.000 0.971 194 A CB -2.658 16.523 19.000 0.300 0.000 1.124 194 A HN 0.652 nan 8.150 nan 0.000 0.826 195 V N 0.444 120.391 119.914 0.055 0.000 2.572 195 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 195 V C 0.646 176.707 176.094 -0.054 0.000 1.039 195 V CA 0.967 63.270 62.300 0.005 0.000 1.055 195 V CB 1.444 33.249 31.823 -0.030 0.000 0.969 195 V HN 0.610 nan 8.190 nan 0.000 0.482 196 L N 6.292 127.482 121.223 -0.055 0.000 2.334 196 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 196 L C -0.426 176.390 176.870 -0.090 0.000 1.014 196 L CA -0.618 54.137 54.840 -0.141 0.000 0.815 196 L CB 1.447 43.410 42.059 -0.160 0.000 1.268 196 L HN 0.576 nan 8.230 nan 0.000 0.428 197 K N 4.735 125.071 120.400 -0.106 0.000 2.471 197 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 197 K C -1.244 175.327 176.600 -0.049 0.000 0.938 197 K CA -0.786 55.472 56.287 -0.049 0.000 0.796 197 K CB 2.315 34.791 32.500 -0.040 0.000 1.161 197 K HN 0.384 nan 8.250 nan 0.000 0.425 198 L N 3.981 125.203 121.223 -0.003 0.000 2.456 198 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 198 L C -0.282 176.667 176.870 0.132 0.000 1.189 198 L CA 0.346 55.182 54.840 -0.006 0.000 0.846 198 L CB 0.234 42.307 42.059 0.023 0.000 1.111 198 L HN 0.935 nan 8.230 nan 0.000 0.475 199 C N 2.293 121.624 119.300 0.052 0.000 3.335 199 C HA 0.616 5.076 4.460 -0.000 0.000 0.356 199 C C -0.454 174.579 174.990 0.073 0.000 1.570 199 C CA -0.709 58.417 59.018 0.180 0.000 1.271 199 C CB 1.209 28.993 27.740 0.074 0.000 1.873 199 C HN 0.979 nan 8.230 nan 0.000 0.439 200 D N 0.020 120.509 120.400 0.147 0.000 3.908 200 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 200 D C -0.575 175.663 176.300 -0.103 0.000 1.091 200 D CA 0.566 54.602 54.000 0.059 0.000 1.147 200 D CB -0.836 39.928 40.800 -0.061 0.000 0.857 200 D HN 0.601 nan 8.370 nan 0.000 0.410 201 F N 0.401 120.283 119.950 -0.114 0.000 2.668 201 F HA 0.337 4.864 4.527 -0.000 0.000 0.297 201 F C 2.291 177.998 175.800 -0.154 0.000 1.124 201 F CA 0.135 57.989 58.000 -0.243 0.000 1.353 201 F CB 0.551 39.437 39.000 -0.190 0.000 0.992 201 F HN 0.361 nan 8.300 nan 0.000 0.524 202 G N -0.917 107.908 108.800 0.042 0.000 2.653 202 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.212 202 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.212 202 G C 1.576 176.486 174.900 0.017 0.000 1.138 202 G CA 1.204 46.335 45.100 0.052 0.000 0.782 202 G HN 0.393 nan 8.290 nan 0.000 0.535 203 S N -1.352 114.315 115.700 -0.055 0.000 2.679 203 S HA 0.580 5.050 4.470 -0.000 0.000 0.258 203 S C 1.187 175.745 174.600 -0.070 0.000 1.068 203 S CA 0.408 58.578 58.200 -0.049 0.000 1.115 203 S CB 0.143 63.318 63.200 -0.041 0.000 1.078 203 S HN 0.530 nan 8.310 nan 0.000 0.603 204 A N 1.852 124.598 122.820 -0.123 0.000 2.386 204 A HA 0.665 4.985 4.320 -0.000 0.000 0.248 204 A C -0.073 177.521 177.584 0.017 0.000 1.082 204 A CA -0.104 51.897 52.037 -0.061 0.000 0.789 204 A CB 0.391 19.383 19.000 -0.013 0.000 1.025 204 A HN 0.416 nan 8.150 nan 0.000 0.490 205 K N 0.860 121.282 120.400 0.037 0.000 2.502 205 K HA 0.372 4.692 4.320 -0.000 0.000 0.257 205 K C -0.798 175.824 176.600 0.036 0.000 0.938 205 K CA -0.432 55.873 56.287 0.031 0.000 0.819 205 K CB 1.485 34.001 32.500 0.026 0.000 1.333 205 K HN 0.701 nan 8.250 nan 0.000 0.434 206 Q N 5.090 124.904 119.800 0.023 0.000 2.344 206 Q HA 0.228 4.568 4.340 -0.000 0.000 0.253 206 Q C -0.748 175.254 176.000 0.003 0.000 1.050 206 Q CA -0.512 55.306 55.803 0.025 0.000 0.912 206 Q CB 0.482 29.238 28.738 0.029 0.000 1.258 206 Q HN 0.614 nan 8.270 nan 0.000 0.443 207 L N 4.245 125.464 121.223 -0.006 0.000 2.410 207 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 207 L C -0.235 176.610 176.870 -0.041 0.000 1.152 207 L CA -0.379 54.435 54.840 -0.043 0.000 0.855 207 L CB 0.730 42.756 42.059 -0.055 0.000 1.129 207 L HN 0.422 nan 8.230 nan 0.000 0.463 208 V N 4.099 123.980 119.914 -0.055 0.000 2.628 208 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 208 V C 0.387 176.448 176.094 -0.055 0.000 1.045 208 V CA -0.803 61.471 62.300 -0.042 0.000 0.905 208 V CB 2.055 33.858 31.823 -0.033 0.000 0.997 208 V HN 0.718 nan 8.190 nan 0.000 0.436 209 R N 2.168 122.642 120.500 -0.042 0.000 2.590 209 R HA 0.374 4.714 4.340 -0.000 0.000 0.274 209 R C 1.351 177.626 176.300 -0.042 0.000 1.061 209 R CA 1.229 57.303 56.100 -0.042 0.000 1.081 209 R CB 0.346 30.629 30.300 -0.028 0.000 0.984 209 R HN 1.143 nan 8.270 nan 0.000 0.448 210 G N 2.079 110.852 108.800 -0.045 0.000 2.205 210 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 210 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 210 G C 0.107 174.979 174.900 -0.046 0.000 0.977 210 G CA 0.765 45.841 45.100 -0.040 0.000 0.652 210 G HN 0.640 nan 8.290 nan 0.000 0.539 211 E N 1.035 121.199 120.200 -0.060 0.000 2.277 211 E HA 0.550 4.900 4.350 -0.000 0.000 0.274 211 E C -2.305 174.233 176.600 -0.103 0.000 1.022 211 E CA -1.883 54.478 56.400 -0.066 0.000 0.853 211 E CB 1.606 31.270 29.700 -0.060 0.000 1.086 211 E HN 0.217 nan 8.360 nan 0.000 0.397 212 P HA 0.333 nan 4.420 nan 0.000 0.298 212 P C -1.670 175.544 177.300 -0.142 0.000 1.334 212 P CA -0.815 62.212 63.100 -0.123 0.000 0.942 212 P CB 1.259 32.923 31.700 -0.061 0.000 1.162 213 N N 0.216 118.778 118.700 -0.230 0.000 2.229 213 N HA 0.320 5.060 4.740 -0.000 0.000 0.298 213 N C -0.449 175.038 175.510 -0.039 0.000 1.114 213 N CA -1.015 51.936 53.050 -0.164 0.000 0.776 213 N CB 2.409 40.767 38.487 -0.217 0.000 1.501 213 N HN 0.269 nan 8.380 nan 0.000 0.474 214 V N 0.195 120.065 119.914 -0.072 0.000 2.625 214 V HA -0.057 4.063 4.120 -0.000 0.000 0.305 214 V C 1.243 177.259 176.094 -0.129 0.000 1.055 214 V CA 0.368 62.525 62.300 -0.238 0.000 1.209 214 V CB 0.197 31.538 31.823 -0.803 0.000 0.877 214 V HN 0.859 nan 8.190 nan 0.000 0.489 215 S N 3.336 119.024 115.700 -0.019 0.000 2.603 215 S HA 0.044 4.513 4.470 -0.000 0.000 0.220 215 S C 0.783 175.366 174.600 -0.030 0.000 0.967 215 S CA 0.604 58.827 58.200 0.038 0.000 0.920 215 S CB -0.691 62.586 63.200 0.128 0.000 0.773 215 S HN 1.289 nan 8.310 nan 0.000 0.529 216 Y N 0.996 121.326 120.300 0.050 0.000 2.683 216 Y HA 0.665 5.215 4.550 -0.000 0.000 0.297 216 Y C -0.095 175.816 175.900 0.018 0.000 1.147 216 Y CA -2.598 55.517 58.100 0.025 0.000 1.274 216 Y CB -1.158 37.321 38.460 0.032 0.000 1.143 216 Y HN 0.211 nan 8.280 nan 0.000 0.527 217 I N -2.160 118.372 120.570 -0.065 0.000 3.062 217 I HA 0.708 4.878 4.170 -0.000 0.000 0.316 217 I C 0.467 176.585 176.117 0.001 0.000 1.041 217 I CA -2.053 59.236 61.300 -0.018 0.000 1.069 217 I CB 0.735 38.688 38.000 -0.078 0.000 1.300 217 I HN 0.210 nan 8.210 nan 0.000 0.518 218 C N 1.139 120.460 119.300 0.035 0.000 0.168 218 C HA -0.088 4.372 4.460 -0.000 0.000 0.017 218 C C 0.262 175.310 174.990 0.097 0.000 0.171 218 C CA -0.112 58.943 59.018 0.062 0.000 0.499 218 C CB -1.786 25.971 27.740 0.029 0.000 3.212 218 C HN 1.022 nan 8.230 nan 0.000 1.118 219 S N 4.931 120.724 115.700 0.156 0.000 2.473 219 S HA 0.380 4.850 4.470 -0.000 0.000 0.312 219 S C 0.211 174.912 174.600 0.168 0.000 1.087 219 S CA 0.036 58.331 58.200 0.157 0.000 1.077 219 S CB 0.494 63.796 63.200 0.171 0.000 1.065 219 S HN 0.870 nan 8.310 nan 0.000 0.510 220 R N 2.936 123.474 120.500 0.064 0.000 4.217 220 R HA -0.249 4.091 4.340 -0.000 0.000 0.102 220 R C -0.399 175.903 176.300 0.004 0.000 0.393 220 R CA 1.518 57.627 56.100 0.015 0.000 0.769 220 R CB -0.898 29.347 30.300 -0.091 0.000 1.245 220 R HN 0.992 nan 8.270 nan 0.000 0.236 221 Y N -0.455 119.784 120.300 -0.101 0.000 2.650 221 Y HA -0.388 4.162 4.550 -0.000 0.000 0.465 221 Y C 0.619 176.347 175.900 -0.286 0.000 1.464 221 Y CA 0.487 58.396 58.100 -0.318 0.000 2.114 221 Y CB -1.397 36.595 38.460 -0.779 0.000 1.079 221 Y HN 0.584 nan 8.280 nan 0.000 0.499 222 Y N 1.219 121.752 120.300 0.387 0.000 2.462 222 Y HA 0.243 4.793 4.550 -0.000 0.000 0.261 222 Y C 1.176 177.276 175.900 0.334 0.000 1.146 222 Y CA -0.258 58.059 58.100 0.361 0.000 1.283 222 Y CB -0.014 38.583 38.460 0.228 0.000 1.090 222 Y HN -0.189 nan 8.280 nan 0.000 0.526 223 R N 1.704 122.369 120.500 0.274 0.000 2.566 223 R HA 0.194 4.534 4.340 -0.000 0.000 0.273 223 R C 0.282 176.526 176.300 -0.094 0.000 0.981 223 R CA 0.372 56.516 56.100 0.073 0.000 1.091 223 R CB 0.323 30.626 30.300 0.005 0.000 0.924 223 R HN 0.220 nan 8.270 nan 0.000 0.411 224 A N 5.599 128.195 122.820 -0.374 0.000 2.279 224 A HA 0.372 4.692 4.320 -0.000 0.000 0.303 224 A C -1.531 175.623 177.584 -0.716 0.000 1.108 224 A CA -1.636 49.766 52.037 -1.058 0.000 0.830 224 A CB 0.438 18.974 19.000 -0.774 0.000 1.106 224 A HN 0.414 nan 8.150 nan 0.000 0.493 225 P HA -0.305 nan 4.420 nan 0.000 0.214 225 P C 1.339 178.628 177.300 -0.019 0.000 1.164 225 P CA 2.205 65.128 63.100 -0.296 0.000 0.942 225 P CB -0.057 31.570 31.700 -0.123 0.000 0.791 226 E N -0.160 120.029 120.200 -0.018 0.000 2.233 226 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 226 E C 2.014 178.625 176.600 0.019 0.000 1.004 226 E CA 1.336 57.772 56.400 0.060 0.000 0.819 226 E CB -1.303 28.416 29.700 0.032 0.000 0.738 226 E HN 0.316 nan 8.360 nan 0.000 0.478 227 L N 0.352 121.506 121.223 -0.115 0.000 2.162 227 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 227 L C 2.711 179.522 176.870 -0.098 0.000 1.086 227 L CA 0.610 55.367 54.840 -0.138 0.000 0.778 227 L CB -0.237 41.680 42.059 -0.236 0.000 0.928 227 L HN 0.063 nan 8.230 nan 0.000 0.446 228 I N -1.135 119.331 120.570 -0.172 0.000 2.315 228 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 228 I C 1.422 177.359 176.117 -0.301 0.000 1.117 228 I CA 1.190 62.342 61.300 -0.247 0.000 1.404 228 I CB -0.333 37.446 38.000 -0.369 0.000 1.071 228 I HN 0.079 nan 8.210 nan 0.000 0.419 229 F N 2.133 121.961 119.950 -0.203 0.000 2.707 229 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 229 F C 1.853 177.584 175.800 -0.114 0.000 1.259 229 F CA 0.408 58.191 58.000 -0.362 0.000 1.437 229 F CB -1.242 37.437 39.000 -0.534 0.000 1.071 229 F HN 0.212 nan 8.300 nan 0.000 0.518 230 G N 0.360 109.220 108.800 0.100 0.000 2.280 230 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.282 230 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.282 230 G C 0.783 175.797 174.900 0.190 0.000 1.000 230 G CA 0.117 45.310 45.100 0.156 0.000 0.751 230 G HN 0.754 nan 8.290 nan 0.000 0.515 231 A N -1.160 121.774 122.820 0.189 0.000 2.475 231 A HA 0.589 4.909 4.320 -0.000 0.000 0.239 231 A C 1.538 179.276 177.584 0.256 0.000 1.087 231 A CA 1.631 53.792 52.037 0.208 0.000 0.779 231 A CB 0.275 19.392 19.000 0.196 0.000 1.036 231 A HN 1.368 nan 8.150 nan 0.000 0.506 232 T N -2.588 112.068 114.554 0.170 0.000 3.009 232 T HA 0.129 4.479 4.350 -0.000 0.000 0.267 232 T C 0.144 174.738 174.700 -0.177 0.000 0.942 232 T CA 0.512 62.649 62.100 0.061 0.000 0.883 232 T CB 0.011 68.899 68.868 0.034 0.000 1.192 232 T HN 0.708 nan 8.240 nan 0.000 0.524 233 D N 1.600 121.948 120.400 -0.087 0.000 2.491 233 D HA 0.098 4.738 4.640 -0.000 0.000 0.228 233 D C 0.290 176.520 176.300 -0.118 0.000 1.183 233 D CA -0.848 53.069 54.000 -0.138 0.000 0.827 233 D CB -1.087 39.687 40.800 -0.043 0.000 0.989 233 D HN 0.605 nan 8.370 nan 0.000 0.494 234 Y N 0.243 120.543 120.300 -0.000 0.000 2.426 234 Y HA 0.417 4.967 4.550 -0.000 0.000 0.344 234 Y C 0.989 176.884 175.900 -0.007 0.000 1.256 234 Y CA -0.976 57.124 58.100 -0.000 0.000 1.451 234 Y CB 0.069 38.528 38.460 -0.002 0.000 1.342 234 Y HN -0.042 nan 8.280 nan 0.000 0.600 235 T N -2.340 112.322 114.554 0.181 0.000 2.889 235 T HA 0.243 4.593 4.350 -0.000 0.000 0.278 235 T C 0.867 175.636 174.700 0.114 0.000 0.995 235 T CA -0.409 61.742 62.100 0.085 0.000 0.966 235 T CB 1.156 70.052 68.868 0.046 0.000 1.237 235 T HN 0.697 nan 8.240 nan 0.000 0.591 236 S N -0.049 115.642 115.700 -0.014 0.000 2.584 236 S HA -0.047 4.423 4.470 -0.000 0.000 0.240 236 S C 1.798 176.375 174.600 -0.038 0.000 0.975 236 S CA 0.849 58.952 58.200 -0.163 0.000 0.949 236 S CB -1.152 61.733 63.200 -0.525 0.000 0.761 236 S HN 0.782 nan 8.310 nan 0.000 0.536 237 S N 1.008 116.760 115.700 0.087 0.000 2.603 237 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 237 S C 1.609 176.341 174.600 0.220 0.000 0.967 237 S CA 0.312 58.616 58.200 0.174 0.000 0.920 237 S CB -0.800 62.494 63.200 0.156 0.000 0.773 237 S HN 0.785 nan 8.310 nan 0.000 0.529 238 I N -0.451 120.227 120.570 0.179 0.000 2.353 238 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 238 I C 1.617 177.880 176.117 0.243 0.000 1.119 238 I CA 1.263 62.662 61.300 0.164 0.000 1.417 238 I CB -0.591 37.413 38.000 0.006 0.000 1.078 238 I HN -0.035 nan 8.210 nan 0.000 0.421 239 D N 1.798 122.351 120.400 0.255 0.000 2.149 239 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 239 D C 2.473 178.949 176.300 0.294 0.000 0.990 239 D CA 1.404 55.574 54.000 0.283 0.000 0.839 239 D CB -0.270 40.786 40.800 0.426 0.000 0.948 239 D HN 0.301 nan 8.370 nan 0.000 0.460 240 V N 0.661 120.783 119.914 0.346 0.000 2.515 240 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 240 V C 2.092 178.385 176.094 0.332 0.000 1.058 240 V CA 1.117 63.620 62.300 0.338 0.000 1.064 240 V CB -0.406 31.596 31.823 0.298 0.000 0.675 240 V HN 0.408 nan 8.190 nan 0.000 0.461 241 W N 0.964 122.368 121.300 0.174 0.000 2.381 241 W HA -0.154 4.506 4.660 -0.000 0.000 0.301 241 W C 2.437 179.074 176.519 0.197 0.000 1.205 241 W CA 1.770 59.222 57.345 0.177 0.000 1.285 241 W CB -0.454 29.098 29.460 0.154 0.000 1.133 241 W HN 0.313 nan 8.180 nan 0.000 0.521 242 S N 1.309 117.280 115.700 0.452 0.000 2.353 242 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 242 S C 2.199 176.883 174.600 0.140 0.000 1.035 242 S CA 2.193 60.600 58.200 0.345 0.000 1.025 242 S CB -1.068 62.261 63.200 0.214 0.000 0.902 242 S HN 0.352 nan 8.310 nan 0.000 0.440 243 A N 1.559 124.411 122.820 0.054 0.000 1.927 243 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 243 A C 2.328 179.907 177.584 -0.009 0.000 1.185 243 A CA 2.076 54.074 52.037 -0.064 0.000 0.639 243 A CB -1.651 17.257 19.000 -0.154 0.000 0.820 243 A HN 0.547 nan 8.150 nan 0.000 0.451 244 G N -0.658 108.157 108.800 0.026 0.000 2.514 244 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 244 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 244 G C 1.627 176.461 174.900 -0.109 0.000 1.198 244 G CA 1.456 46.510 45.100 -0.078 0.000 0.780 244 G HN 0.583 nan 8.290 nan 0.000 0.565 245 C N 0.035 119.274 119.300 -0.101 0.000 2.413 245 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 245 C C 3.071 178.141 174.990 0.133 0.000 1.265 245 C CA 0.619 59.643 59.018 0.010 0.000 1.752 245 C CB -1.130 26.754 27.740 0.240 0.000 1.998 245 C HN 0.286 nan 8.230 nan 0.000 0.489 246 V N 0.955 120.939 119.914 0.117 0.000 2.343 246 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 246 V C 2.458 178.562 176.094 0.018 0.000 1.051 246 V CA 1.868 64.194 62.300 0.043 0.000 1.036 246 V CB -0.836 30.934 31.823 -0.088 0.000 0.654 246 V HN 0.466 nan 8.190 nan 0.000 0.451 247 L N 1.192 122.409 121.223 -0.010 0.000 1.994 247 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 247 L C 2.528 179.379 176.870 -0.033 0.000 1.071 247 L CA 2.443 57.271 54.840 -0.020 0.000 0.745 247 L CB -1.419 40.618 42.059 -0.036 0.000 0.892 247 L HN 0.238 nan 8.230 nan 0.000 0.431 248 A N -0.724 122.091 122.820 -0.008 0.000 1.917 248 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 248 A C 2.347 179.992 177.584 0.101 0.000 1.182 248 A CA 2.078 54.180 52.037 0.107 0.000 0.633 248 A CB -0.824 18.212 19.000 0.061 0.000 0.819 248 A HN 0.665 nan 8.150 nan 0.000 0.448 249 E N -0.337 119.894 120.200 0.052 0.000 2.150 249 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 249 E C 1.871 178.503 176.600 0.054 0.000 0.985 249 E CA 0.906 57.340 56.400 0.056 0.000 0.814 249 E CB -0.187 29.578 29.700 0.109 0.000 0.752 249 E HN 0.655 nan 8.360 nan 0.000 0.466 250 L N 0.508 121.756 121.223 0.041 0.000 2.072 250 L HA -0.127 4.212 4.340 -0.000 0.000 0.205 250 L C 2.464 179.347 176.870 0.022 0.000 1.079 250 L CA 0.668 55.523 54.840 0.024 0.000 0.752 250 L CB -0.272 41.802 42.059 0.025 0.000 0.906 250 L HN 0.225 nan 8.230 nan 0.000 0.436 251 L N -0.632 120.595 121.223 0.006 0.000 2.275 251 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 251 L C 2.122 179.051 176.870 0.099 0.000 1.119 251 L CA 0.967 55.793 54.840 -0.023 0.000 0.790 251 L CB -0.140 41.766 42.059 -0.255 0.000 0.919 251 L HN 0.347 nan 8.230 nan 0.000 0.443 252 L N -1.157 120.151 121.223 0.142 0.000 2.664 252 L HA 0.186 4.526 4.340 -0.000 0.000 0.233 252 L C 1.548 178.463 176.870 0.075 0.000 1.113 252 L CA 0.665 55.597 54.840 0.153 0.000 0.896 252 L CB 0.325 42.459 42.059 0.124 0.000 1.163 252 L HN 0.448 nan 8.230 nan 0.000 0.497 253 G N 0.823 109.662 108.800 0.064 0.000 2.304 253 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.252 253 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.252 253 G C 0.195 175.113 174.900 0.031 0.000 1.014 253 G CA 0.695 45.826 45.100 0.051 0.000 0.619 253 G HN 0.518 nan 8.290 nan 0.000 0.525 254 Q N -1.228 118.582 119.800 0.016 0.000 2.522 254 Q HA 0.627 4.967 4.340 -0.000 0.000 0.285 254 Q C -3.403 172.571 176.000 -0.043 0.000 0.982 254 Q CA -2.235 53.565 55.803 -0.005 0.000 0.805 254 Q CB 1.504 30.230 28.738 -0.020 0.000 1.457 254 Q HN 0.109 nan 8.270 nan 0.000 0.394 255 P HA -0.001 nan 4.420 nan 0.000 0.264 255 P C -0.173 176.962 177.300 -0.275 0.000 1.183 255 P CA 0.228 63.227 63.100 -0.168 0.000 0.763 255 P CB 0.520 32.024 31.700 -0.326 0.000 0.807 256 I N 1.957 122.315 120.570 -0.353 0.000 2.852 256 I HA 0.038 4.208 4.170 -0.000 0.000 0.264 256 I C 0.129 175.961 176.117 -0.476 0.000 1.179 256 I CA 1.029 62.021 61.300 -0.513 0.000 1.480 256 I CB 0.249 37.788 38.000 -0.768 0.000 1.111 256 I HN 0.100 nan 8.210 nan 0.000 0.441 257 F N 1.991 121.794 119.950 -0.244 0.000 2.679 257 F HA 0.483 5.010 4.527 -0.000 0.000 0.354 257 F C -2.437 173.160 175.800 -0.337 0.000 1.423 257 F CA -3.351 54.534 58.000 -0.191 0.000 1.141 257 F CB -0.593 38.390 39.000 -0.029 0.000 1.168 257 F HN -0.077 nan 8.300 nan 0.000 0.530 258 P HA 0.482 nan 4.420 nan 0.000 0.272 258 P C 0.151 177.376 177.300 -0.125 0.000 1.223 258 P CA -0.078 62.643 63.100 -0.632 0.000 0.784 258 P CB 1.348 32.769 31.700 -0.464 0.000 0.923 259 G N 0.624 109.489 108.800 0.108 0.000 2.476 259 G HA2 0.157 4.117 3.960 -0.000 0.000 0.309 259 G HA3 0.157 4.117 3.960 -0.000 0.000 0.309 259 G C -0.419 174.592 174.900 0.186 0.000 1.575 259 G CA -0.370 44.806 45.100 0.126 0.000 0.913 259 G HN 0.249 nan 8.290 nan 0.000 0.623 260 D N -0.054 120.413 120.400 0.111 0.000 2.317 260 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 260 D C 1.481 177.813 176.300 0.052 0.000 0.966 260 D CA 1.509 55.559 54.000 0.083 0.000 0.876 260 D CB 0.481 41.316 40.800 0.058 0.000 0.927 260 D HN 0.599 nan 8.370 nan 0.000 0.519 261 S N -2.932 112.793 115.700 0.042 0.000 2.651 261 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 261 S C 1.248 175.849 174.600 0.003 0.000 1.148 261 S CA -0.478 57.732 58.200 0.017 0.000 0.837 261 S CB 1.434 64.638 63.200 0.006 0.000 1.138 261 S HN -0.049 nan 8.310 nan 0.000 0.478 262 G N 0.551 109.336 108.800 -0.023 0.000 2.440 262 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 262 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 262 G C 1.169 176.016 174.900 -0.087 0.000 1.154 262 G CA 1.088 46.148 45.100 -0.068 0.000 0.767 262 G HN 0.603 nan 8.290 nan 0.000 0.552 263 V N 1.139 121.015 119.914 -0.063 0.000 2.255 263 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 263 V C 2.676 178.753 176.094 -0.028 0.000 1.051 263 V CA 2.558 64.828 62.300 -0.050 0.000 1.018 263 V CB -0.527 31.277 31.823 -0.031 0.000 0.641 263 V HN 0.316 nan 8.190 nan 0.000 0.445 264 D N -0.629 119.765 120.400 -0.010 0.000 2.154 264 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 264 D C 2.283 178.583 176.300 -0.001 0.000 1.003 264 D CA 1.807 55.809 54.000 0.004 0.000 0.849 264 D CB -0.289 40.524 40.800 0.022 0.000 0.942 264 D HN 0.539 nan 8.370 nan 0.000 0.446 265 Q N -0.304 119.494 119.800 -0.004 0.000 2.061 265 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 265 Q C 2.486 178.437 176.000 -0.082 0.000 0.984 265 Q CA 0.880 56.673 55.803 -0.018 0.000 0.846 265 Q CB -0.204 28.530 28.738 -0.006 0.000 0.902 265 Q HN 0.336 nan 8.270 nan 0.000 0.421 266 L N -0.220 120.945 121.223 -0.096 0.000 2.079 266 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 266 L C 2.297 179.154 176.870 -0.023 0.000 1.081 266 L CA 0.770 55.558 54.840 -0.088 0.000 0.752 266 L CB -0.397 41.612 42.059 -0.083 0.000 0.896 266 L HN 0.147 nan 8.230 nan 0.000 0.433 267 V N -0.550 119.361 119.914 -0.003 0.000 2.307 267 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 267 V C 2.509 178.608 176.094 0.008 0.000 1.045 267 V CA 1.551 63.862 62.300 0.018 0.000 1.024 267 V CB -0.428 31.405 31.823 0.017 0.000 0.651 267 V HN 0.424 nan 8.190 nan 0.000 0.449 268 E N -0.025 120.179 120.200 0.007 0.000 2.085 268 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 268 E C 2.158 178.775 176.600 0.028 0.000 0.994 268 E CA 1.429 57.864 56.400 0.058 0.000 0.801 268 E CB -0.291 29.487 29.700 0.129 0.000 0.743 268 E HN 0.568 nan 8.360 nan 0.000 0.453 269 I N 0.704 121.142 120.570 -0.219 0.000 2.252 269 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 269 I C 2.443 178.498 176.117 -0.103 0.000 1.102 269 I CA 0.756 61.767 61.300 -0.481 0.000 1.385 269 I CB -0.169 37.530 38.000 -0.501 0.000 1.064 269 I HN 0.048 nan 8.210 nan 0.000 0.414 270 I N 0.684 121.264 120.570 0.016 0.000 2.133 270 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 270 I C 2.069 178.212 176.117 0.042 0.000 1.074 270 I CA 1.276 62.633 61.300 0.094 0.000 1.342 270 I CB -0.461 37.588 38.000 0.082 0.000 1.053 270 I HN 0.111 nan 8.210 nan 0.000 0.404 271 K N 0.231 120.642 120.400 0.020 0.000 2.588 271 K HA -0.182 4.138 4.320 -0.000 0.000 0.197 271 K C 1.158 177.753 176.600 -0.007 0.000 1.047 271 K CA 0.765 57.054 56.287 0.002 0.000 0.927 271 K CB 0.003 32.505 32.500 0.002 0.000 0.770 271 K HN 0.316 nan 8.250 nan 0.000 0.497 272 V N -1.881 118.000 119.914 -0.055 0.000 3.359 272 V HA -0.081 4.039 4.120 -0.000 0.000 0.204 272 V C 1.119 177.016 176.094 -0.329 0.000 1.410 272 V CA 0.056 62.210 62.300 -0.243 0.000 1.303 272 V CB 0.062 31.692 31.823 -0.322 0.000 1.198 272 V HN -0.008 nan 8.190 nan 0.000 0.531 273 L N 1.064 122.187 121.223 -0.165 0.000 2.131 273 L HA 0.545 4.885 4.340 -0.000 0.000 0.206 273 L C 1.215 178.151 176.870 0.111 0.000 1.087 273 L CA 1.937 56.751 54.840 -0.043 0.000 0.767 273 L CB -0.914 41.059 42.059 -0.144 0.000 0.917 273 L HN 0.601 nan 8.230 nan 0.000 0.441 274 G N -1.598 107.278 108.800 0.127 0.000 2.603 274 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 274 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 274 G C -0.306 174.664 174.900 0.116 0.000 1.286 274 G CA -0.575 44.589 45.100 0.106 0.000 0.871 274 G HN -0.036 nan 8.290 nan 0.000 0.568 275 T N 4.040 118.593 114.554 -0.002 0.000 2.902 275 T HA 0.452 4.802 4.350 -0.000 0.000 0.301 275 T C -1.209 173.324 174.700 -0.279 0.000 1.012 275 T CA 0.371 62.382 62.100 -0.149 0.000 1.151 275 T CB 0.959 69.755 68.868 -0.120 0.000 0.946 275 T HN 0.657 nan 8.240 nan 0.000 0.542 276 P HA 0.070 nan 4.420 nan 0.000 0.271 276 P C 0.184 177.226 177.300 -0.431 0.000 1.238 276 P CA -0.260 62.355 63.100 -0.808 0.000 0.794 276 P CB 0.318 31.321 31.700 -1.161 0.000 0.959 277 T N -4.244 110.135 114.554 -0.292 0.000 2.937 277 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 277 T C 1.612 176.214 174.700 -0.162 0.000 1.012 277 T CA -0.196 61.801 62.100 -0.172 0.000 0.997 277 T CB 0.570 69.385 68.868 -0.088 0.000 1.136 277 T HN 0.370 nan 8.240 nan 0.000 0.551 278 R N -0.023 120.422 120.500 -0.091 0.000 2.096 278 R HA 0.075 4.414 4.340 -0.000 0.000 0.235 278 R C 2.689 178.949 176.300 -0.068 0.000 1.127 278 R CA 2.626 58.688 56.100 -0.062 0.000 0.968 278 R CB -2.193 28.092 30.300 -0.025 0.000 0.861 278 R HN 1.001 nan 8.270 nan 0.000 0.440 279 E N 1.031 121.196 120.200 -0.057 0.000 2.031 279 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 279 E C 2.111 178.676 176.600 -0.058 0.000 0.994 279 E CA 1.509 57.884 56.400 -0.042 0.000 0.800 279 E CB -0.653 29.033 29.700 -0.023 0.000 0.752 279 E HN 0.853 nan 8.360 nan 0.000 0.447 280 Q N -0.806 118.943 119.800 -0.086 0.000 2.170 280 Q HA 0.020 4.359 4.340 -0.000 0.000 0.203 280 Q C 2.430 178.328 176.000 -0.171 0.000 0.976 280 Q CA 1.356 57.100 55.803 -0.099 0.000 0.858 280 Q CB -0.157 28.502 28.738 -0.132 0.000 0.907 280 Q HN 0.641 nan 8.270 nan 0.000 0.433 281 I N 0.047 120.479 120.570 -0.230 0.000 2.617 281 I HA -0.212 3.958 4.170 -0.000 0.000 0.256 281 I C 2.849 178.854 176.117 -0.187 0.000 1.167 281 I CA 0.949 62.068 61.300 -0.303 0.000 1.469 281 I CB -0.270 37.555 38.000 -0.291 0.000 1.098 281 I HN 0.114 nan 8.210 nan 0.000 0.436 282 R N 0.552 120.991 120.500 -0.102 0.000 2.148 282 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 282 R C 1.894 178.167 176.300 -0.045 0.000 1.103 282 R CA 1.350 57.419 56.100 -0.051 0.000 0.983 282 R CB -1.115 29.168 30.300 -0.028 0.000 0.874 282 R HN 0.352 nan 8.270 nan 0.000 0.451 283 E N 0.046 120.213 120.200 -0.054 0.000 2.047 283 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 283 E C 2.128 178.715 176.600 -0.023 0.000 0.987 283 E CA 1.485 57.872 56.400 -0.022 0.000 0.799 283 E CB -0.190 29.508 29.700 -0.003 0.000 0.752 283 E HN 0.639 nan 8.360 nan 0.000 0.449 284 M N 0.162 119.717 119.600 -0.076 0.000 2.101 284 M HA -0.082 4.398 4.480 -0.000 0.000 0.259 284 M C 1.065 177.331 176.300 -0.056 0.000 1.083 284 M CA 1.049 56.303 55.300 -0.077 0.000 1.114 284 M CB 0.109 32.595 32.600 -0.190 0.000 1.281 284 M HN -0.130 nan 8.290 nan 0.000 0.422 285 N N -0.926 117.696 118.700 -0.130 0.000 2.549 285 N HA 0.203 4.943 4.740 -0.000 0.000 0.290 285 N C -2.568 172.977 175.510 0.059 0.000 1.122 285 N CA -1.417 51.637 53.050 0.007 0.000 0.885 285 N CB 1.707 40.248 38.487 0.090 0.000 1.455 285 N HN -0.211 nan 8.380 nan 0.000 0.521 286 P HA -0.111 nan 4.420 nan 0.000 0.215 286 P C 0.698 178.046 177.300 0.079 0.000 1.163 286 P CA 1.833 64.963 63.100 0.051 0.000 0.894 286 P CB -0.189 31.533 31.700 0.036 0.000 0.791 287 N N -2.034 116.725 118.700 0.098 0.000 2.780 287 N HA -0.124 4.616 4.740 -0.000 0.000 0.250 287 N C 0.317 175.770 175.510 -0.096 0.000 1.409 287 N CA 0.538 53.595 53.050 0.010 0.000 0.965 287 N CB -1.991 36.491 38.487 -0.009 0.000 1.314 287 N HN 0.323 nan 8.380 nan 0.000 0.526 288 Y N -2.099 118.193 120.300 -0.014 0.000 2.710 288 Y HA 0.265 4.815 4.550 -0.000 0.000 0.278 288 Y C 1.912 177.810 175.900 -0.004 0.000 1.014 288 Y CA -0.002 58.096 58.100 -0.004 0.000 1.227 288 Y CB 0.077 38.522 38.460 -0.025 0.000 1.408 288 Y HN 0.442 nan 8.280 nan 0.000 0.580 294 P HA 0.231 nan 4.420 nan 0.000 0.269 294 P C -0.802 176.567 177.300 0.116 0.000 1.263 294 P CA -0.249 62.944 63.100 0.156 0.000 0.813 294 P CB 0.632 32.412 31.700 0.134 0.000 0.868 295 Q N 3.485 123.330 119.800 0.075 0.000 2.431 295 Q HA 0.216 4.556 4.340 -0.000 0.000 0.234 295 Q C -0.596 175.419 176.000 0.025 0.000 1.203 295 Q CA 0.419 56.248 55.803 0.043 0.000 0.902 295 Q CB -0.499 28.260 28.738 0.035 0.000 1.455 295 Q HN 0.438 nan 8.270 nan 0.000 0.515 296 I N 1.971 122.552 120.570 0.019 0.000 2.562 296 I HA 0.449 4.619 4.170 -0.000 0.000 0.301 296 I C 0.286 176.410 176.117 0.012 0.000 1.003 296 I CA -1.013 60.295 61.300 0.012 0.000 1.127 296 I CB 1.597 39.605 38.000 0.013 0.000 1.304 296 I HN 0.392 nan 8.210 nan 0.000 0.446 297 K N 3.412 123.817 120.400 0.009 0.000 2.218 297 K HA 0.671 4.991 4.320 -0.000 0.000 0.276 297 K C 0.218 176.837 176.600 0.031 0.000 1.022 297 K CA -0.362 55.936 56.287 0.019 0.000 0.946 297 K CB 0.852 33.361 32.500 0.014 0.000 1.000 297 K HN 0.796 nan 8.250 nan 0.000 0.468 298 A N 2.928 125.775 122.820 0.045 0.000 2.526 298 A HA 0.239 4.559 4.320 -0.000 0.000 0.287 298 A C 0.246 177.863 177.584 0.054 0.000 1.232 298 A CA 0.105 52.169 52.037 0.046 0.000 0.900 298 A CB -1.176 17.865 19.000 0.069 0.000 1.077 298 A HN 0.887 nan 8.150 nan 0.000 0.535 299 H N 4.037 123.039 119.070 -0.113 0.000 3.004 299 H HA 0.269 4.825 4.556 -0.000 0.000 0.316 299 H C -2.421 172.803 175.328 -0.173 0.000 1.014 299 H CA -1.651 54.314 56.048 -0.137 0.000 1.454 299 H CB 0.375 30.034 29.762 -0.173 0.000 1.472 299 H HN 0.302 nan 8.280 nan 0.000 0.571 300 P HA -0.091 nan 4.420 nan 0.000 0.257 300 P C 0.285 177.382 177.300 -0.339 0.000 1.269 300 P CA 0.271 63.301 63.100 -0.116 0.000 1.122 300 P CB -0.401 31.317 31.700 0.029 0.000 1.285 301 W N 2.480 123.609 121.300 -0.286 0.000 2.094 301 W HA -0.394 4.265 4.660 -0.000 0.000 0.353 301 W C 2.623 179.066 176.519 -0.127 0.000 1.545 301 W CA 2.607 59.835 57.345 -0.195 0.000 1.673 301 W CB -2.069 27.371 29.460 -0.034 0.000 1.007 301 W HN 0.316 nan 8.180 nan 0.000 0.475 302 T N -0.612 114.053 114.554 0.185 0.000 2.849 302 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 302 T C 1.544 176.285 174.700 0.069 0.000 1.066 302 T CA 2.928 65.113 62.100 0.142 0.000 1.130 302 T CB -0.751 68.176 68.868 0.098 0.000 0.864 302 T HN 0.276 nan 8.240 nan 0.000 0.481 303 K N 0.772 121.140 120.400 -0.054 0.000 2.417 303 K HA 0.627 4.947 4.320 -0.000 0.000 0.196 303 K C 2.007 178.558 176.600 -0.081 0.000 1.023 303 K CA 0.570 56.843 56.287 -0.023 0.000 1.122 303 K CB -0.302 32.272 32.500 0.122 0.000 0.850 303 K HN 0.395 nan 8.250 nan 0.000 0.521 304 V N -0.227 119.546 119.914 -0.234 0.000 3.125 304 V HA 0.320 4.440 4.120 -0.000 0.000 0.249 304 V C 0.099 175.933 176.094 -0.433 0.000 1.113 304 V CA 0.115 62.175 62.300 -0.399 0.000 1.106 304 V CB -0.270 31.132 31.823 -0.702 0.000 0.768 304 V HN 0.497 nan 8.190 nan 0.000 0.468 305 F N 0.070 120.015 119.950 -0.008 0.000 2.425 305 F HA 0.548 5.075 4.527 -0.000 0.000 0.331 305 F C 0.886 176.683 175.800 -0.005 0.000 1.085 305 F CA -1.282 56.713 58.000 -0.009 0.000 1.028 305 F CB 0.528 39.521 39.000 -0.013 0.000 1.177 305 F HN -0.159 nan 8.300 nan 0.000 0.487 306 R N 2.223 122.849 120.500 0.210 0.000 2.777 306 R HA -0.121 4.219 4.340 -0.000 0.000 0.268 306 R C -1.573 174.789 176.300 0.103 0.000 0.979 306 R CA -0.288 55.883 56.100 0.118 0.000 1.117 306 R CB -0.006 30.353 30.300 0.098 0.000 0.985 306 R HN 0.334 nan 8.270 nan 0.000 0.442 307 P HA -0.053 nan 4.420 nan 0.000 0.215 307 P C 0.168 177.493 177.300 0.043 0.000 1.157 307 P CA 1.371 64.504 63.100 0.055 0.000 0.856 307 P CB 0.184 31.908 31.700 0.040 0.000 0.786 308 R N -0.703 119.817 120.500 0.034 0.000 2.423 308 R HA 0.170 4.510 4.340 -0.000 0.000 0.248 308 R C 0.069 176.373 176.300 0.007 0.000 1.019 308 R CA 0.052 56.163 56.100 0.019 0.000 1.119 308 R CB -0.675 29.635 30.300 0.017 0.000 1.176 308 R HN 0.099 nan 8.270 nan 0.000 0.526 309 T N 3.356 117.914 114.554 0.007 0.000 2.867 309 T HA 0.069 4.419 4.350 -0.000 0.000 0.297 309 T C -2.263 172.395 174.700 -0.070 0.000 0.989 309 T CA -0.857 61.215 62.100 -0.046 0.000 1.159 309 T CB 0.766 69.597 68.868 -0.061 0.000 0.928 309 T HN 0.001 nan 8.240 nan 0.000 0.538 310 P HA 0.075 nan 4.420 nan 0.000 0.261 310 P C -1.893 175.340 177.300 -0.111 0.000 1.183 310 P CA -1.148 61.917 63.100 -0.058 0.000 0.761 310 P CB 0.223 31.926 31.700 0.005 0.000 0.785 311 P HA -0.208 nan 4.420 nan 0.000 0.216 311 P C 1.047 178.282 177.300 -0.110 0.000 1.153 311 P CA 1.521 64.575 63.100 -0.076 0.000 0.858 311 P CB 0.025 31.703 31.700 -0.036 0.000 0.789 312 E N -0.164 119.999 120.200 -0.062 0.000 2.160 312 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 312 E C 2.085 178.581 176.600 -0.175 0.000 0.991 312 E CA 1.512 57.909 56.400 -0.004 0.000 0.810 312 E CB -1.268 28.508 29.700 0.126 0.000 0.742 312 E HN 0.222 nan 8.360 nan 0.000 0.466 313 A N 0.651 123.190 122.820 -0.468 0.000 1.898 313 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 313 A C 2.226 179.338 177.584 -0.786 0.000 1.181 313 A CA 1.156 52.544 52.037 -1.081 0.000 0.620 313 A CB -0.565 17.749 19.000 -1.142 0.000 0.819 313 A HN 0.212 nan 8.150 nan 0.000 0.442 314 I N -0.078 120.148 120.570 -0.573 0.000 2.315 314 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 314 I C 2.911 178.745 176.117 -0.471 0.000 1.117 314 I CA 0.847 61.862 61.300 -0.475 0.000 1.404 314 I CB -0.405 37.480 38.000 -0.191 0.000 1.071 314 I HN 0.321 nan 8.210 nan 0.000 0.419 315 A N 1.257 123.882 122.820 -0.324 0.000 1.873 315 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 315 A C 2.268 179.664 177.584 -0.314 0.000 1.193 315 A CA 1.881 53.777 52.037 -0.235 0.000 0.629 315 A CB -1.011 17.966 19.000 -0.039 0.000 0.826 315 A HN 0.360 nan 8.150 nan 0.000 0.447 316 L N 0.083 121.064 121.223 -0.404 0.000 1.963 316 L HA -0.250 4.090 4.340 -0.000 0.000 0.220 316 L C 2.617 179.205 176.870 -0.471 0.000 1.076 316 L CA 2.325 56.811 54.840 -0.589 0.000 0.772 316 L CB -1.322 40.315 42.059 -0.704 0.000 0.892 316 L HN 0.527 nan 8.230 nan 0.000 0.435 317 C N -0.366 118.619 119.300 -0.525 0.000 2.363 317 C HA -0.251 4.209 4.460 -0.000 0.000 0.274 317 C C 3.182 177.767 174.990 -0.675 0.000 1.183 317 C CA 1.664 60.373 59.018 -0.516 0.000 1.771 317 C CB -1.471 25.962 27.740 -0.512 0.000 2.059 317 C HN 0.847 nan 8.230 nan 0.000 0.455 318 S N 0.206 115.276 115.700 -1.050 0.000 2.442 318 S HA -0.111 4.358 4.470 -0.000 0.000 0.236 318 S C 1.648 176.042 174.600 -0.344 0.000 1.007 318 S CA 1.043 58.624 58.200 -1.030 0.000 0.965 318 S CB -0.375 62.084 63.200 -1.236 0.000 0.773 318 S HN 0.593 nan 8.310 nan 0.000 0.504 319 R N 0.284 120.612 120.500 -0.287 0.000 2.300 319 R HA 0.411 4.751 4.340 -0.000 0.000 0.199 319 R C 1.599 177.852 176.300 -0.078 0.000 0.920 319 R CA 0.181 56.204 56.100 -0.129 0.000 1.046 319 R CB -0.474 29.756 30.300 -0.117 0.000 0.984 319 R HN 0.459 nan 8.270 nan 0.000 0.493 320 L N -0.154 120.999 121.223 -0.117 0.000 2.269 320 L HA 0.173 4.513 4.340 -0.000 0.000 0.200 320 L C 0.770 177.637 176.870 -0.005 0.000 1.069 320 L CA 0.419 55.239 54.840 -0.034 0.000 0.804 320 L CB 0.040 42.077 42.059 -0.037 0.000 0.987 320 L HN -0.072 nan 8.230 nan 0.000 0.468 321 L N 1.788 122.932 121.223 -0.132 0.000 2.389 321 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 321 L C -0.387 176.568 176.870 0.142 0.000 1.167 321 L CA -0.016 54.669 54.840 -0.259 0.000 1.045 321 L CB -0.140 41.696 42.059 -0.372 0.000 1.351 321 L HN 0.129 nan 8.230 nan 0.000 0.419 322 E N 0.663 121.056 120.200 0.322 0.000 2.238 322 E HA 0.169 4.519 4.350 -0.000 0.000 0.267 322 E C -0.080 176.724 176.600 0.340 0.000 0.887 322 E CA -0.711 55.854 56.400 0.275 0.000 0.769 322 E CB 1.981 31.805 29.700 0.208 0.000 1.187 322 E HN 0.225 nan 8.360 nan 0.000 0.416 323 Y N 1.204 121.674 120.300 0.284 0.000 2.097 323 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 323 Y C 1.332 177.284 175.900 0.087 0.000 1.152 323 Y CA 1.292 59.478 58.100 0.142 0.000 1.136 323 Y CB -0.389 38.100 38.460 0.049 0.000 0.975 323 Y HN 0.274 nan 8.280 nan 0.000 0.498 324 T N 3.105 117.812 114.554 0.256 0.000 2.754 324 T HA 0.032 4.382 4.350 -0.000 0.000 0.282 324 T C -1.791 172.995 174.700 0.143 0.000 0.923 324 T CA -0.946 61.246 62.100 0.154 0.000 1.164 324 T CB 0.702 69.646 68.868 0.126 0.000 0.873 324 T HN 0.095 nan 8.240 nan 0.000 0.537 325 P HA -0.121 nan 4.420 nan 0.000 0.220 325 P C 1.629 178.999 177.300 0.117 0.000 1.144 325 P CA 0.991 64.167 63.100 0.127 0.000 0.800 325 P CB 0.005 31.767 31.700 0.102 0.000 0.772 326 T N -5.507 109.104 114.554 0.095 0.000 3.022 326 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 326 T C 1.673 176.420 174.700 0.077 0.000 1.060 326 T CA 0.438 62.585 62.100 0.078 0.000 1.013 326 T CB -0.465 68.437 68.868 0.058 0.000 0.982 326 T HN -0.047 nan 8.240 nan 0.000 0.508 327 A N 2.012 124.886 122.820 0.091 0.000 2.067 327 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 327 A C 1.441 179.078 177.584 0.087 0.000 1.156 327 A CA -0.205 51.883 52.037 0.086 0.000 0.683 327 A CB -0.366 18.693 19.000 0.098 0.000 0.808 327 A HN 0.573 nan 8.150 nan 0.000 0.455 328 R N 0.115 120.682 120.500 0.112 0.000 2.643 328 R HA 0.343 4.683 4.340 -0.000 0.000 0.270 328 R C -0.453 175.888 176.300 0.069 0.000 1.061 328 R CA -0.451 55.713 56.100 0.107 0.000 1.107 328 R CB 0.266 30.666 30.300 0.167 0.000 0.999 328 R HN 0.307 nan 8.270 nan 0.000 0.460 329 L N 1.545 122.784 121.223 0.027 0.000 2.516 329 L HA -0.054 4.286 4.340 -0.000 0.000 0.288 329 L C 1.372 178.249 176.870 0.012 0.000 1.246 329 L CA 0.417 55.251 54.840 -0.009 0.000 0.844 329 L CB -0.128 41.878 42.059 -0.089 0.000 1.106 329 L HN 0.775 nan 8.230 nan 0.000 0.509 330 T N -1.251 113.306 114.554 0.004 0.000 2.882 330 T HA 0.247 4.597 4.350 -0.000 0.000 0.287 330 T C -1.764 172.916 174.700 -0.034 0.000 1.014 330 T CA -1.777 60.344 62.100 0.036 0.000 1.049 330 T CB 1.477 70.373 68.868 0.047 0.000 1.001 330 T HN 0.371 nan 8.240 nan 0.000 0.525 331 P HA -0.087 nan 4.420 nan 0.000 0.216 331 P C 1.575 178.798 177.300 -0.129 0.000 1.153 331 P CA 0.505 63.595 63.100 -0.017 0.000 0.858 331 P CB -0.026 31.712 31.700 0.065 0.000 0.789 332 L N -0.212 120.981 121.223 -0.050 0.000 2.109 332 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 332 L C 2.126 178.944 176.870 -0.086 0.000 1.086 332 L CA 1.787 56.591 54.840 -0.061 0.000 0.760 332 L CB -1.166 40.875 42.059 -0.030 0.000 0.910 332 L HN -0.081 nan 8.230 nan 0.000 0.437 333 E N -0.885 119.271 120.200 -0.074 0.000 2.150 333 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 333 E C 2.143 178.706 176.600 -0.061 0.000 0.985 333 E CA 0.985 57.356 56.400 -0.048 0.000 0.814 333 E CB -0.196 29.488 29.700 -0.026 0.000 0.752 333 E HN 0.595 nan 8.360 nan 0.000 0.466 334 A N 0.481 123.169 122.820 -0.219 0.000 1.930 334 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 334 A C 2.319 179.813 177.584 -0.149 0.000 1.176 334 A CA 0.642 52.471 52.037 -0.347 0.000 0.632 334 A CB -0.698 17.705 19.000 -0.994 0.000 0.819 334 A HN 0.344 nan 8.150 nan 0.000 0.445 335 C N -0.606 118.535 119.300 -0.266 0.000 2.403 335 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 335 C C 2.343 177.451 174.990 0.196 0.000 1.248 335 C CA 0.935 59.828 59.018 -0.208 0.000 1.762 335 C CB -1.182 26.414 27.740 -0.241 0.000 2.014 335 C HN 0.621 nan 8.230 nan 0.000 0.486 336 A N -0.593 122.325 122.820 0.163 0.000 3.163 336 A HA 0.309 4.629 4.320 -0.000 0.000 0.283 336 A C 0.241 177.971 177.584 0.245 0.000 1.412 336 A CA 0.166 52.318 52.037 0.190 0.000 1.053 336 A CB -0.622 18.417 19.000 0.064 0.000 1.082 336 A HN 0.775 nan 8.150 nan 0.000 0.639 337 H N -0.908 118.319 119.070 0.263 0.000 2.834 337 H HA 0.376 4.932 4.556 -0.000 0.000 0.369 337 H C 0.578 176.015 175.328 0.181 0.000 1.174 337 H CA 0.069 56.231 56.048 0.189 0.000 1.165 337 H CB 1.969 31.841 29.762 0.184 0.000 1.820 337 H HN 0.124 nan 8.280 nan 0.000 0.558 338 S N 2.095 117.602 115.700 -0.322 0.000 2.400 338 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 338 S C 1.650 176.303 174.600 0.089 0.000 1.025 338 S CA 1.221 59.348 58.200 -0.123 0.000 0.993 338 S CB -0.324 62.721 63.200 -0.258 0.000 0.808 338 S HN 0.560 nan 8.310 nan 0.000 0.478 339 F N 1.655 121.682 119.950 0.127 0.000 2.269 339 F HA 0.048 4.575 4.527 -0.000 0.000 0.301 339 F C 0.946 176.544 175.800 -0.336 0.000 1.082 339 F CA 0.570 58.459 58.000 -0.185 0.000 1.360 339 F CB -0.397 38.366 39.000 -0.394 0.000 1.041 339 F HN 0.120 nan 8.300 nan 0.000 0.512 340 F N -0.041 119.945 119.950 0.061 0.000 2.692 340 F HA 0.121 4.648 4.527 -0.000 0.000 0.303 340 F C 1.780 177.556 175.800 -0.040 0.000 1.114 340 F CA -0.185 57.779 58.000 -0.059 0.000 1.361 340 F CB -0.788 38.330 39.000 0.196 0.000 1.063 340 F HN -0.125 nan 8.300 nan 0.000 0.550 341 D N 0.643 121.082 120.400 0.066 0.000 2.178 341 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 341 D C 2.177 178.487 176.300 0.018 0.000 0.980 341 D CA 1.052 55.085 54.000 0.055 0.000 0.842 341 D CB -0.100 40.709 40.800 0.014 0.000 0.948 341 D HN 0.418 nan 8.370 nan 0.000 0.472 342 E N 0.186 120.359 120.200 -0.045 0.000 2.338 342 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 342 E C 1.940 178.515 176.600 -0.041 0.000 1.007 342 E CA 0.247 56.610 56.400 -0.062 0.000 0.849 342 E CB 0.013 29.643 29.700 -0.117 0.000 0.774 342 E HN 0.281 nan 8.360 nan 0.000 0.506 343 L N -0.007 121.200 121.223 -0.025 0.000 2.395 343 L HA -0.005 4.335 4.340 -0.000 0.000 0.218 343 L C 2.354 179.316 176.870 0.153 0.000 1.130 343 L CA 0.536 55.353 54.840 -0.039 0.000 0.826 343 L CB -0.062 41.878 42.059 -0.198 0.000 0.941 343 L HN 0.041 nan 8.230 nan 0.000 0.451 344 R N -0.514 120.097 120.500 0.185 0.000 2.246 344 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 344 R C 0.212 176.615 176.300 0.172 0.000 0.984 344 R CA -0.084 56.159 56.100 0.238 0.000 1.015 344 R CB -0.093 30.274 30.300 0.111 0.000 0.930 344 R HN 0.185 nan 8.270 nan 0.000 0.475 345 D N 1.278 121.724 120.400 0.078 0.000 2.458 345 D HA -0.011 4.629 4.640 -0.000 0.000 0.243 345 D C -1.612 174.650 176.300 -0.064 0.000 1.146 345 D CA -1.395 52.606 54.000 0.003 0.000 0.877 345 D CB 1.255 42.038 40.800 -0.030 0.000 1.176 345 D HN -0.098 nan 8.370 nan 0.000 0.461 346 P HA -0.016 nan 4.420 nan 0.000 0.229 346 P C 0.396 177.530 177.300 -0.277 0.000 1.160 346 P CA 0.498 63.256 63.100 -0.570 0.000 0.777 346 P CB 0.339 31.625 31.700 -0.691 0.000 0.814 347 N N -0.718 117.886 118.700 -0.161 0.000 2.395 347 N HA -0.015 4.725 4.740 -0.000 0.000 0.175 347 N C 0.337 175.795 175.510 -0.086 0.000 1.029 347 N CA 0.112 53.097 53.050 -0.108 0.000 0.897 347 N CB -0.739 37.697 38.487 -0.085 0.000 0.991 347 N HN -0.072 nan 8.380 nan 0.000 0.441 348 V N 2.524 122.390 119.914 -0.080 0.000 2.886 348 V HA -0.226 3.894 4.120 -0.000 0.000 0.294 348 V C 0.382 176.430 176.094 -0.077 0.000 1.219 348 V CA 1.185 63.439 62.300 -0.077 0.000 1.334 348 V CB -0.317 31.470 31.823 -0.059 0.000 0.828 348 V HN 0.197 nan 8.190 nan 0.000 0.480 349 K N 5.157 125.503 120.400 -0.090 0.000 2.466 349 K HA 0.597 4.917 4.320 -0.000 0.000 0.260 349 K C -0.825 175.704 176.600 -0.118 0.000 1.011 349 K CA -1.058 55.178 56.287 -0.084 0.000 0.871 349 K CB 2.048 34.511 32.500 -0.063 0.000 1.404 349 K HN 0.403 nan 8.250 nan 0.000 0.450 350 L N 1.770 122.933 121.223 -0.099 0.000 2.464 350 L HA 0.107 4.447 4.340 -0.000 0.000 0.264 350 L C -1.529 175.276 176.870 -0.108 0.000 1.199 350 L CA -1.528 53.232 54.840 -0.133 0.000 0.818 350 L CB 0.028 42.069 42.059 -0.031 0.000 1.102 350 L HN 0.376 nan 8.230 nan 0.000 0.473 351 P HA -0.186 nan 4.420 nan 0.000 0.214 351 P C 0.728 178.036 177.300 0.013 0.000 1.163 351 P CA 1.340 64.409 63.100 -0.052 0.000 0.889 351 P CB -0.148 31.555 31.700 0.004 0.000 0.790 352 N N -0.396 118.342 118.700 0.063 0.000 2.678 352 N HA -0.039 4.701 4.740 -0.000 0.000 0.199 352 N C 1.154 176.677 175.510 0.022 0.000 1.353 352 N CA 1.186 54.266 53.050 0.050 0.000 0.916 352 N CB -1.642 36.886 38.487 0.069 0.000 1.057 352 N HN 0.263 nan 8.380 nan 0.000 0.449 353 G N -0.402 108.398 108.800 0.000 0.000 2.196 353 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.268 353 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.268 353 G C 0.300 175.194 174.900 -0.011 0.000 0.975 353 G CA 0.584 45.677 45.100 -0.012 0.000 0.648 353 G HN 0.582 nan 8.290 nan 0.000 0.538 354 R N 0.132 120.631 120.500 -0.001 0.000 2.747 354 R HA 0.457 4.797 4.340 -0.000 0.000 0.278 354 R C -0.296 175.996 176.300 -0.013 0.000 1.153 354 R CA -0.323 55.776 56.100 0.000 0.000 1.206 354 R CB 0.224 30.533 30.300 0.015 0.000 1.161 354 R HN 0.235 nan 8.270 nan 0.000 0.589 355 D N 0.373 120.766 120.400 -0.011 0.000 2.264 355 D HA 0.072 4.712 4.640 -0.000 0.000 0.249 355 D C -0.259 176.025 176.300 -0.027 0.000 1.070 355 D CA 0.102 54.090 54.000 -0.020 0.000 0.912 355 D CB 1.000 41.792 40.800 -0.013 0.000 1.193 355 D HN 0.421 nan 8.370 nan 0.000 0.427 356 T N 0.159 114.685 114.554 -0.046 0.000 2.932 356 T HA 0.330 4.680 4.350 -0.000 0.000 0.312 356 T C -2.182 172.473 174.700 -0.076 0.000 1.071 356 T CA -1.325 60.733 62.100 -0.070 0.000 1.128 356 T CB 0.642 69.443 68.868 -0.112 0.000 0.984 356 T HN 0.060 nan 8.240 nan 0.000 0.549 357 P HA 0.368 nan 4.420 nan 0.000 0.274 357 P C -0.444 176.765 177.300 -0.153 0.000 1.260 357 P CA -0.662 62.385 63.100 -0.089 0.000 0.793 357 P CB -0.015 31.645 31.700 -0.066 0.000 1.048 358 A N 1.025 123.755 122.820 -0.150 0.000 2.553 358 A HA 0.033 4.353 4.320 -0.000 0.000 0.258 358 A C 0.818 178.212 177.584 -0.317 0.000 1.069 358 A CA 0.522 52.441 52.037 -0.196 0.000 0.767 358 A CB -1.179 17.719 19.000 -0.169 0.000 0.997 358 A HN 0.574 nan 8.150 nan 0.000 0.512 359 L N 1.519 122.420 121.223 -0.536 0.000 2.749 359 L HA 0.213 4.553 4.340 -0.000 0.000 0.242 359 L C 0.322 176.686 176.870 -0.844 0.000 1.103 359 L CA 0.435 54.786 54.840 -0.816 0.000 0.906 359 L CB 0.194 41.431 42.059 -1.372 0.000 1.228 359 L HN 0.818 nan 8.230 nan 0.000 0.517 360 F N -1.217 118.661 119.950 -0.120 0.000 2.798 360 F HA 0.164 4.691 4.527 -0.000 0.000 0.328 360 F C 0.985 176.758 175.800 -0.045 0.000 1.098 360 F CA -0.998 56.997 58.000 -0.008 0.000 1.172 360 F CB -0.213 38.850 39.000 0.105 0.000 1.072 360 F HN 0.040 nan 8.300 nan 0.000 0.555 361 N N 1.610 120.264 118.700 -0.078 0.000 2.950 361 N HA -0.094 4.646 4.740 -0.000 0.000 0.313 361 N C -0.856 174.606 175.510 -0.079 0.000 1.213 361 N CA 0.075 53.098 53.050 -0.045 0.000 1.184 361 N CB -1.113 37.322 38.487 -0.087 0.000 1.454 361 N HN 0.071 nan 8.380 nan 0.000 0.532 362 F N 1.292 121.290 119.950 0.080 0.000 2.462 362 F HA 0.114 4.641 4.527 -0.000 0.000 0.354 362 F C 1.339 177.183 175.800 0.075 0.000 1.192 362 F CA -0.577 57.475 58.000 0.086 0.000 1.173 362 F CB -0.181 38.883 39.000 0.107 0.000 1.402 362 F HN 0.151 nan 8.300 nan 0.000 0.595 363 T N -0.762 113.914 114.554 0.203 0.000 2.923 363 T HA -0.143 4.207 4.350 -0.000 0.000 0.320 363 T C 1.550 176.375 174.700 0.208 0.000 1.074 363 T CA 0.042 62.248 62.100 0.178 0.000 1.131 363 T CB 0.659 69.633 68.868 0.176 0.000 1.058 363 T HN 0.627 nan 8.240 nan 0.000 0.535 364 T N 1.401 116.042 114.554 0.145 0.000 2.778 364 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 364 T C 1.950 176.717 174.700 0.111 0.000 1.050 364 T CA 1.882 64.047 62.100 0.109 0.000 1.137 364 T CB -0.446 68.465 68.868 0.071 0.000 0.860 364 T HN 0.833 nan 8.240 nan 0.000 0.468 365 Q N 1.344 121.232 119.800 0.146 0.000 1.985 365 Q HA -0.168 4.171 4.340 -0.000 0.000 0.207 365 Q C 2.063 178.173 176.000 0.184 0.000 0.996 365 Q CA 2.178 58.067 55.803 0.143 0.000 0.851 365 Q CB -0.284 28.610 28.738 0.259 0.000 0.921 365 Q HN 0.644 nan 8.270 nan 0.000 0.418 366 E N 0.056 120.453 120.200 0.329 0.000 2.049 366 E HA -0.219 4.130 4.350 -0.000 0.000 0.198 366 E C 2.154 178.871 176.600 0.194 0.000 1.007 366 E CA 1.499 58.102 56.400 0.340 0.000 0.809 366 E CB -0.444 29.547 29.700 0.486 0.000 0.749 366 E HN 0.365 nan 8.360 nan 0.000 0.450 367 L N 1.815 123.132 121.223 0.156 0.000 2.349 367 L HA -0.190 4.149 4.340 -0.000 0.000 0.220 367 L C 2.715 179.595 176.870 0.016 0.000 1.130 367 L CA 1.007 55.864 54.840 0.029 0.000 0.791 367 L CB -0.625 41.440 42.059 0.009 0.000 0.918 367 L HN 0.215 nan 8.230 nan 0.000 0.444 368 S N -0.333 115.389 115.700 0.036 0.000 2.392 368 S HA -0.288 4.182 4.470 -0.000 0.000 0.232 368 S C 2.115 176.713 174.600 -0.003 0.000 1.041 368 S CA 1.694 59.898 58.200 0.006 0.000 1.026 368 S CB -0.790 62.400 63.200 -0.016 0.000 0.845 368 S HN 0.599 nan 8.310 nan 0.000 0.465 369 S N 1.448 117.153 115.700 0.009 0.000 2.507 369 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 369 S C 0.616 175.216 174.600 -0.000 0.000 0.988 369 S CA 0.571 58.777 58.200 0.010 0.000 0.944 369 S CB -0.829 62.391 63.200 0.033 0.000 0.762 369 S HN 0.882 nan 8.310 nan 0.000 0.526 370 N N -0.027 118.666 118.700 -0.011 0.000 4.308 370 N HA 0.093 4.833 4.740 -0.000 0.000 0.168 370 N C -3.220 172.268 175.510 -0.037 0.000 1.348 370 N CA -0.609 52.428 53.050 -0.021 0.000 0.882 370 N CB 0.686 39.162 38.487 -0.018 0.000 1.713 370 N HN -0.097 nan 8.380 nan 0.000 0.818 371 P HA 0.144 nan 4.420 nan 0.000 0.224 371 P C -1.767 175.502 177.300 -0.052 0.000 1.157 371 P CA 0.590 63.664 63.100 -0.043 0.000 0.799 371 P CB -0.211 31.475 31.700 -0.024 0.000 0.809 372 P HA -0.145 nan 4.420 nan 0.000 0.218 372 P C 1.414 178.682 177.300 -0.053 0.000 1.146 372 P CA 1.116 64.193 63.100 -0.040 0.000 0.820 372 P CB -0.535 31.147 31.700 -0.029 0.000 0.778 373 L N -1.505 119.678 121.223 -0.067 0.000 2.265 373 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 373 L C 2.340 179.136 176.870 -0.124 0.000 1.117 373 L CA 1.152 55.941 54.840 -0.086 0.000 0.782 373 L CB -1.033 40.967 42.059 -0.100 0.000 0.914 373 L HN 0.009 nan 8.230 nan 0.000 0.441 374 A N 0.811 123.549 122.820 -0.138 0.000 1.896 374 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 374 A C 2.453 179.978 177.584 -0.099 0.000 1.206 374 A CA 2.920 54.868 52.037 -0.147 0.000 0.647 374 A CB -1.207 17.736 19.000 -0.094 0.000 0.828 374 A HN 0.561 nan 8.150 nan 0.000 0.455 375 T N -1.208 113.304 114.554 -0.071 0.000 2.685 375 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 375 T C 1.759 176.424 174.700 -0.058 0.000 1.034 375 T CA 1.958 64.024 62.100 -0.057 0.000 1.149 375 T CB -0.712 68.129 68.868 -0.044 0.000 0.860 375 T HN 0.443 nan 8.240 nan 0.000 0.449 376 I N 0.447 120.986 120.570 -0.051 0.000 2.400 376 I HA 0.090 4.260 4.170 -0.000 0.000 0.248 376 I C 2.618 178.731 176.117 -0.007 0.000 1.109 376 I CA 0.697 61.981 61.300 -0.027 0.000 1.425 376 I CB -0.348 37.649 38.000 -0.004 0.000 1.094 376 I HN 0.175 nan 8.210 nan 0.000 0.425 377 L N 1.240 122.448 121.223 -0.025 0.000 2.131 377 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 377 L C 0.949 177.912 176.870 0.156 0.000 1.092 377 L CA 0.921 55.801 54.840 0.067 0.000 0.759 377 L CB -0.149 41.729 42.059 -0.303 0.000 0.903 377 L HN 0.187 nan 8.230 nan 0.000 0.435 378 I N 1.053 121.615 120.570 -0.013 0.000 2.347 378 I HA 0.257 4.427 4.170 -0.000 0.000 0.283 378 I C -2.349 173.601 176.117 -0.278 0.000 1.058 378 I CA -2.040 59.191 61.300 -0.116 0.000 1.202 378 I CB 0.438 38.428 38.000 -0.017 0.000 1.386 378 I HN -0.181 nan 8.210 nan 0.000 0.475 379 P HA 0.224 nan 4.420 nan 0.000 0.275 379 P C -2.088 174.990 177.300 -0.370 0.000 1.227 379 P CA -1.383 61.472 63.100 -0.410 0.000 0.781 379 P CB 0.316 31.700 31.700 -0.525 0.000 0.906 380 P HA -0.287 nan 4.420 nan 0.000 0.225 380 P C 1.484 178.705 177.300 -0.132 0.000 1.154 380 P CA 2.003 65.034 63.100 -0.115 0.000 0.933 380 P CB -0.778 30.896 31.700 -0.043 0.000 0.790 381 H N -1.514 117.490 119.070 -0.111 0.000 2.543 381 H HA 0.135 4.691 4.556 -0.000 0.000 0.286 381 H C 1.207 176.491 175.328 -0.073 0.000 1.037 381 H CA 1.264 57.263 56.048 -0.081 0.000 1.250 381 H CB -0.328 29.391 29.762 -0.072 0.000 1.373 381 H HN 0.107 nan 8.280 nan 0.000 0.580 382 A N 1.387 123.859 122.820 -0.579 0.000 2.348 382 A HA 0.145 4.465 4.320 -0.000 0.000 0.224 382 A C 1.823 179.314 177.584 -0.154 0.000 1.227 382 A CA -0.493 51.326 52.037 -0.364 0.000 0.885 382 A CB 0.032 18.725 19.000 -0.513 0.000 0.933 382 A HN 0.390 nan 8.150 nan 0.000 0.506 383 R N -0.009 120.408 120.500 -0.138 0.000 2.426 383 R HA 0.374 4.714 4.340 -0.000 0.000 0.263 383 R C -0.427 175.854 176.300 -0.033 0.000 0.961 383 R CA -0.067 55.993 56.100 -0.066 0.000 1.086 383 R CB 0.033 30.293 30.300 -0.067 0.000 1.186 383 R HN 0.375 nan 8.270 nan 0.000 0.537 384 I N 1.415 121.972 120.570 -0.021 0.000 2.532 384 I HA 0.074 4.243 4.170 -0.000 0.000 0.292 384 I C 0.783 176.905 176.117 0.009 0.000 1.014 384 I CA -0.403 60.898 61.300 0.002 0.000 1.340 384 I CB 1.323 39.337 38.000 0.023 0.000 1.422 384 I HN 0.120 nan 8.210 nan 0.000 0.528 385 Q N 0.000 119.805 119.800 0.008 0.000 2.315 385 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 385 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 385 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481