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 2jld_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI 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 0.000 174.579 174.600 -0.035 0.000 1.055 35 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 36 K N 0.654 121.028 120.400 -0.044 0.000 2.401 36 K HA 0.658 4.978 4.320 0.000 0.000 0.278 36 K C -0.072 176.466 176.600 -0.104 0.000 1.018 36 K CA 0.029 56.273 56.287 -0.073 0.000 0.981 36 K CB 0.176 32.629 32.500 -0.079 0.000 0.933 36 K HN 1.357 nan 8.250 nan 0.000 0.477 37 V N 2.975 122.811 119.914 -0.129 0.000 2.439 37 V HA 0.397 4.518 4.120 0.000 0.000 0.282 37 V C 0.288 176.214 176.094 -0.279 0.000 1.039 37 V CA -0.550 61.639 62.300 -0.186 0.000 0.913 37 V CB 1.683 33.421 31.823 -0.142 0.000 0.983 37 V HN 0.935 nan 8.190 nan 0.000 0.460 38 T N 3.495 117.757 114.554 -0.487 0.000 2.779 38 T HA 0.439 4.789 4.350 0.000 0.000 0.280 38 T C -0.052 174.272 174.700 -0.627 0.000 0.987 38 T CA -0.342 61.384 62.100 -0.623 0.000 0.966 38 T CB 1.178 69.462 68.868 -0.972 0.000 0.933 38 T HN 0.685 nan 8.240 nan 0.000 0.442 39 T N 3.346 117.659 114.554 -0.402 0.000 2.779 39 T HA 0.663 5.013 4.350 0.000 0.000 0.280 39 T C 0.076 174.582 174.700 -0.323 0.000 0.987 39 T CA -0.678 61.228 62.100 -0.322 0.000 0.966 39 T CB 1.027 69.763 68.868 -0.219 0.000 0.933 39 T HN 0.586 nan 8.240 nan 0.000 0.442 40 V N 0.490 120.184 119.914 -0.366 0.000 3.102 40 V HA 0.836 4.956 4.120 0.000 0.000 0.312 40 V C -0.621 175.273 176.094 -0.333 0.000 1.135 40 V CA -1.099 60.946 62.300 -0.425 0.000 1.022 40 V CB 1.916 33.206 31.823 -0.890 0.000 1.056 40 V HN 0.545 nan 8.190 nan 0.000 0.436 41 V N 2.140 121.903 119.914 -0.252 0.000 2.333 41 V HA 0.835 4.955 4.120 0.000 0.000 0.274 41 V C 0.548 176.543 176.094 -0.166 0.000 1.028 41 V CA 0.412 62.605 62.300 -0.179 0.000 0.851 41 V CB 0.497 32.262 31.823 -0.097 0.000 1.000 41 V HN 1.388 nan 8.190 nan 0.000 0.456 42 A N 3.656 126.358 122.820 -0.197 0.000 2.413 42 A HA 0.850 5.171 4.320 0.000 0.000 0.307 42 A C -0.083 177.423 177.584 -0.129 0.000 1.087 42 A CA -0.600 51.350 52.037 -0.144 0.000 0.750 42 A CB 1.656 20.570 19.000 -0.143 0.000 1.296 42 A HN 0.614 nan 8.150 nan 0.000 0.423 43 T N 3.565 117.944 114.554 -0.292 0.000 2.767 43 T HA 0.498 4.848 4.350 0.000 0.000 0.288 43 T C -2.622 172.043 174.700 -0.058 0.000 0.963 43 T CA -0.820 61.090 62.100 -0.318 0.000 1.019 43 T CB 0.971 69.345 68.868 -0.823 0.000 0.923 43 T HN 0.373 nan 8.240 nan 0.000 0.468 44 P HA 0.091 nan 4.420 nan 0.000 0.265 44 P C 1.157 178.520 177.300 0.104 0.000 1.193 44 P CA 0.092 63.239 63.100 0.079 0.000 0.765 44 P CB 0.441 32.170 31.700 0.048 0.000 0.823 45 G N 2.737 111.565 108.800 0.048 0.000 2.432 45 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 45 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 45 G C 0.278 175.228 174.900 0.083 0.000 1.135 45 G CA 0.772 45.952 45.100 0.134 0.000 0.767 45 G HN 0.538 nan 8.290 nan 0.000 0.550 46 Q N -2.111 117.704 119.800 0.024 0.000 2.445 46 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 46 Q C 0.497 176.518 176.000 0.034 0.000 1.101 46 Q CA -0.166 55.651 55.803 0.023 0.000 0.833 46 Q CB 2.118 30.854 28.738 -0.004 0.000 1.416 46 Q HN 0.453 nan 8.270 nan 0.000 0.451 47 G N 0.984 109.807 108.800 0.038 0.000 2.598 47 G HA2 -0.178 3.782 3.960 0.000 0.000 0.244 47 G HA3 -0.178 3.782 3.960 0.000 0.000 0.244 47 G C -2.362 172.571 174.900 0.055 0.000 1.302 47 G CA -0.560 44.564 45.100 0.041 0.000 0.903 47 G HN 0.598 nan 8.290 nan 0.000 0.575 48 P HA 0.357 nan 4.420 nan 0.000 0.278 48 P C -0.839 176.499 177.300 0.063 0.000 1.238 48 P CA -0.451 62.682 63.100 0.054 0.000 0.794 48 P CB 0.640 32.365 31.700 0.042 0.000 0.955 49 D N 3.486 123.929 120.400 0.071 0.000 2.479 49 D HA 0.025 4.665 4.640 0.000 0.000 0.253 49 D C 0.153 176.481 176.300 0.046 0.000 1.278 49 D CA 0.553 54.596 54.000 0.073 0.000 1.145 49 D CB -0.122 40.732 40.800 0.090 0.000 1.118 49 D HN 0.065 nan 8.370 nan 0.000 0.513 50 R N 2.382 122.904 120.500 0.036 0.000 2.607 50 R HA 0.294 4.635 4.340 0.000 0.000 0.278 50 R C -2.635 173.676 176.300 0.019 0.000 1.637 50 R CA -1.639 54.477 56.100 0.027 0.000 1.325 50 R CB 1.215 31.534 30.300 0.032 0.000 1.211 50 R HN 0.122 nan 8.270 nan 0.000 0.565 51 P HA 0.117 nan 4.420 nan 0.000 0.274 51 P C -0.524 176.760 177.300 -0.028 0.000 1.231 51 P CA -0.173 62.910 63.100 -0.027 0.000 0.790 51 P CB 0.768 32.439 31.700 -0.047 0.000 0.951 52 Q N -1.450 118.317 119.800 -0.056 0.000 2.456 52 Q HA 0.444 4.784 4.340 0.000 0.000 0.284 52 Q C -1.076 174.835 176.000 -0.148 0.000 1.061 52 Q CA -1.009 54.750 55.803 -0.074 0.000 0.799 52 Q CB 1.238 29.957 28.738 -0.031 0.000 1.445 52 Q HN 0.089 nan 8.270 nan 0.000 0.411 53 E N 0.631 120.753 120.200 -0.131 0.000 2.265 53 E HA 0.317 4.667 4.350 0.000 0.000 0.272 53 E C -1.173 175.304 176.600 -0.206 0.000 1.067 53 E CA -0.159 56.145 56.400 -0.159 0.000 0.900 53 E CB 0.758 30.390 29.700 -0.114 0.000 1.017 53 E HN 0.378 nan 8.360 nan 0.000 0.431 54 V N 4.257 124.006 119.914 -0.274 0.000 2.487 54 V HA 0.478 4.598 4.120 0.000 0.000 0.298 54 V C 0.001 175.978 176.094 -0.195 0.000 1.028 54 V CA -0.703 61.424 62.300 -0.289 0.000 0.860 54 V CB 2.326 33.845 31.823 -0.506 0.000 0.991 54 V HN 0.688 nan 8.190 nan 0.000 0.427 55 S N 3.990 119.616 115.700 -0.124 0.000 2.454 55 S HA 0.835 5.306 4.470 0.000 0.000 0.306 55 S C -1.092 173.502 174.600 -0.011 0.000 1.100 55 S CA -0.500 57.618 58.200 -0.136 0.000 1.087 55 S CB 1.043 64.167 63.200 -0.127 0.000 1.019 55 S HN 0.726 nan 8.310 nan 0.000 0.480 56 Y N -0.308 119.925 120.300 -0.112 0.000 2.609 56 Y HA 0.886 5.436 4.550 0.000 0.000 0.342 56 Y C -0.200 175.659 175.900 -0.068 0.000 1.058 56 Y CA -0.947 57.108 58.100 -0.074 0.000 1.055 56 Y CB 1.242 39.668 38.460 -0.057 0.000 1.292 56 Y HN 0.468 nan 8.280 nan 0.000 0.476 57 T N -0.275 114.361 114.554 0.137 0.000 2.778 57 T HA 0.423 4.773 4.350 0.000 0.000 0.293 57 T C -1.669 173.087 174.700 0.093 0.000 1.144 57 T CA -0.239 61.890 62.100 0.049 0.000 1.010 57 T CB 0.770 69.633 68.868 -0.008 0.000 1.325 57 T HN 0.846 nan 8.240 nan 0.000 0.515 58 D N 1.238 121.666 120.400 0.046 0.000 2.718 58 D HA -0.098 4.542 4.640 0.000 0.000 0.242 58 D C -0.480 175.850 176.300 0.050 0.000 1.123 58 D CA 0.895 54.916 54.000 0.034 0.000 0.690 58 D CB -1.597 39.212 40.800 0.015 0.000 1.059 58 D HN 0.488 nan 8.370 nan 0.000 0.429 59 T N 1.173 115.773 114.554 0.077 0.000 2.749 59 T HA 0.420 4.771 4.350 0.000 0.000 0.295 59 T C 0.701 175.473 174.700 0.120 0.000 0.936 59 T CA -0.277 61.886 62.100 0.104 0.000 1.060 59 T CB 1.388 70.319 68.868 0.104 0.000 0.904 59 T HN 0.036 nan 8.240 nan 0.000 0.500 60 K N 1.827 122.308 120.400 0.135 0.000 2.375 60 K HA 0.581 4.901 4.320 0.000 0.000 0.249 60 K C -0.827 175.875 176.600 0.170 0.000 0.942 60 K CA -0.945 55.416 56.287 0.124 0.000 0.806 60 K CB 2.243 34.774 32.500 0.051 0.000 1.227 60 K HN 0.257 nan 8.250 nan 0.000 0.430 61 V N 4.453 124.433 119.914 0.111 0.000 2.508 61 V HA 0.041 4.161 4.120 0.000 0.000 0.281 61 V C 1.342 177.432 176.094 -0.006 0.000 1.041 61 V CA 0.235 62.521 62.300 -0.024 0.000 1.016 61 V CB 0.359 32.127 31.823 -0.090 0.000 0.984 61 V HN 0.738 nan 8.190 nan 0.000 0.478 62 I N 3.188 123.752 120.570 -0.010 0.000 2.339 62 I HA 0.265 4.435 4.170 0.000 0.000 0.245 62 I C 1.224 177.361 176.117 0.033 0.000 1.096 62 I CA 1.318 62.642 61.300 0.040 0.000 1.408 62 I CB 0.060 38.110 38.000 0.084 0.000 1.092 62 I HN 0.787 nan 8.210 nan 0.000 0.423 63 G N 0.495 109.312 108.800 0.027 0.000 2.441 63 G HA2 0.311 4.271 3.960 0.000 0.000 0.294 63 G HA3 0.311 4.271 3.960 0.000 0.000 0.294 63 G C -2.026 172.944 174.900 0.116 0.000 1.393 63 G CA -0.605 44.548 45.100 0.088 0.000 0.796 63 G HN 0.192 nan 8.290 nan 0.000 0.494 64 N N -0.920 117.825 118.700 0.075 0.000 2.708 64 N HA 0.790 5.530 4.740 0.000 0.000 0.257 64 N C -0.061 175.152 175.510 -0.496 0.000 1.373 64 N CA 0.022 52.954 53.050 -0.197 0.000 0.843 64 N CB 1.880 40.251 38.487 -0.194 0.000 1.503 64 N HN 1.900 nan 8.380 nan 0.000 0.504 65 G N -0.318 107.884 108.800 -0.997 0.000 2.399 65 G HA2 0.135 4.095 3.960 0.000 0.000 0.256 65 G HA3 0.135 4.095 3.960 0.000 0.000 0.256 65 G C -0.076 174.349 174.900 -0.792 0.000 1.236 65 G CA 0.098 44.711 45.100 -0.810 0.000 0.914 65 G HN 0.403 nan 8.290 nan 0.000 0.482 66 S N 0.116 115.532 115.700 -0.475 0.000 2.402 66 S HA -0.119 4.351 4.470 0.000 0.000 0.233 66 S C 1.966 176.469 174.600 -0.162 0.000 1.030 66 S CA 2.461 60.530 58.200 -0.218 0.000 1.003 66 S CB -0.538 62.625 63.200 -0.062 0.000 0.813 66 S HN 0.712 nan 8.310 nan 0.000 0.477 67 F N 0.910 120.854 119.950 -0.010 0.000 2.802 67 F HA 0.466 4.993 4.527 0.000 0.000 0.300 67 F C 1.308 177.111 175.800 0.005 0.000 1.168 67 F CA -0.192 57.805 58.000 -0.005 0.000 1.433 67 F CB -1.007 37.984 39.000 -0.014 0.000 1.115 67 F HN 0.271 nan 8.300 nan 0.000 0.582 68 G N 0.232 108.881 108.800 -0.251 0.000 2.464 68 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 68 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 68 G C -1.234 173.577 174.900 -0.148 0.000 1.186 68 G CA -0.529 44.517 45.100 -0.090 0.000 1.010 68 G HN 0.429 nan 8.290 nan 0.000 0.585 69 V N 0.326 120.245 119.914 0.009 0.000 2.531 69 V HA 0.631 4.751 4.120 0.000 0.000 0.301 69 V C 0.161 176.239 176.094 -0.026 0.000 1.034 69 V CA -0.691 61.559 62.300 -0.084 0.000 0.865 69 V CB 1.548 33.218 31.823 -0.255 0.000 0.995 69 V HN 0.988 nan 8.190 nan 0.000 0.424 70 V N 5.432 125.350 119.914 0.006 0.000 2.370 70 V HA 0.499 4.619 4.120 0.000 0.000 0.283 70 V C -0.774 175.262 176.094 -0.097 0.000 1.023 70 V CA -0.572 61.748 62.300 0.033 0.000 0.857 70 V CB 1.012 32.883 31.823 0.081 0.000 0.985 70 V HN 0.741 nan 8.190 nan 0.000 0.443 71 Y N 2.342 122.672 120.300 0.051 0.000 2.534 71 Y HA 0.564 5.114 4.550 0.000 0.000 0.329 71 Y C 0.351 176.247 175.900 -0.007 0.000 1.154 71 Y CA -0.604 57.510 58.100 0.023 0.000 1.192 71 Y CB 1.433 39.899 38.460 0.010 0.000 1.275 71 Y HN 0.514 nan 8.280 nan 0.000 0.491 72 Q N 1.409 121.288 119.800 0.131 0.000 2.312 72 Q HA 0.820 5.160 4.340 0.000 0.000 0.263 72 Q C -1.598 174.376 176.000 -0.043 0.000 0.995 72 Q CA -0.758 55.010 55.803 -0.058 0.000 0.853 72 Q CB 1.754 30.349 28.738 -0.240 0.000 1.300 72 Q HN 0.853 nan 8.270 nan 0.000 0.448 73 A N 3.384 126.145 122.820 -0.097 0.000 2.564 73 A HA 0.647 4.968 4.320 0.000 0.000 0.288 73 A C -1.743 175.815 177.584 -0.042 0.000 1.164 73 A CA -0.776 51.237 52.037 -0.040 0.000 0.712 73 A CB 1.928 20.891 19.000 -0.063 0.000 1.303 73 A HN 0.651 nan 8.150 nan 0.000 0.418 74 K N 1.120 121.539 120.400 0.031 0.000 2.323 74 K HA 0.595 4.915 4.320 0.000 0.000 0.259 74 K C -1.331 175.321 176.600 0.086 0.000 0.947 74 K CA -0.490 55.817 56.287 0.032 0.000 0.819 74 K CB 0.880 33.392 32.500 0.020 0.000 1.109 74 K HN 0.655 nan 8.250 nan 0.000 0.429 75 L N 4.835 126.103 121.223 0.075 0.000 2.418 75 L HA 0.033 4.373 4.340 0.000 0.000 0.274 75 L C 1.393 178.299 176.870 0.059 0.000 1.135 75 L CA -0.794 54.101 54.840 0.091 0.000 0.870 75 L CB 0.548 42.662 42.059 0.091 0.000 1.154 75 L HN 0.901 nan 8.230 nan 0.000 0.462 76 C N 1.000 120.327 119.300 0.045 0.000 2.413 76 C HA -0.178 4.282 4.460 0.000 0.000 0.276 76 C C 2.324 177.322 174.990 0.012 0.000 1.236 76 C CA 0.832 59.859 59.018 0.014 0.000 1.735 76 C CB -0.840 26.892 27.740 -0.013 0.000 2.031 76 C HN 0.962 nan 8.230 nan 0.000 0.474 77 D N 1.785 122.194 120.400 0.015 0.000 2.116 77 D HA -0.166 4.474 4.640 0.000 0.000 0.193 77 D C 1.869 178.183 176.300 0.023 0.000 0.998 77 D CA 2.301 56.311 54.000 0.016 0.000 0.836 77 D CB -0.674 40.139 40.800 0.022 0.000 0.951 77 D HN 0.657 nan 8.370 nan 0.000 0.449 78 S N -2.025 113.695 115.700 0.034 0.000 2.549 78 S HA 0.423 4.893 4.470 0.000 0.000 0.225 78 S C 1.846 176.464 174.600 0.030 0.000 1.039 78 S CA 0.544 58.764 58.200 0.033 0.000 0.942 78 S CB 0.808 64.035 63.200 0.044 0.000 0.881 78 S HN 0.532 nan 8.310 nan 0.000 0.503 79 G N 1.596 110.414 108.800 0.030 0.000 2.189 79 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 79 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 79 G C -0.106 174.812 174.900 0.030 0.000 0.975 79 G CA 0.522 45.637 45.100 0.026 0.000 0.644 79 G HN 0.807 nan 8.290 nan 0.000 0.537 80 E N 0.257 120.480 120.200 0.040 0.000 2.384 80 E HA 0.450 4.800 4.350 0.000 0.000 0.266 80 E C 0.746 177.371 176.600 0.042 0.000 1.012 80 E CA -0.588 55.840 56.400 0.047 0.000 0.901 80 E CB 0.195 29.927 29.700 0.055 0.000 0.967 80 E HN 0.370 nan 8.360 nan 0.000 0.435 81 L N 4.884 126.132 121.223 0.042 0.000 2.349 81 L HA 0.341 4.681 4.340 0.000 0.000 0.275 81 L C -0.152 176.752 176.870 0.057 0.000 1.115 81 L CA -0.631 54.205 54.840 -0.006 0.000 0.820 81 L CB 0.992 43.006 42.059 -0.075 0.000 1.135 81 L HN 0.439 nan 8.230 nan 0.000 0.445 82 V N -0.036 119.885 119.914 0.010 0.000 3.102 82 V HA 0.931 5.052 4.120 0.000 0.000 0.312 82 V C -0.347 175.777 176.094 0.051 0.000 1.135 82 V CA -0.905 61.439 62.300 0.073 0.000 1.022 82 V CB 1.730 33.582 31.823 0.048 0.000 1.056 82 V HN 0.788 nan 8.190 nan 0.000 0.436 83 A N 2.536 125.432 122.820 0.127 0.000 2.312 83 A HA 0.912 5.232 4.320 0.000 0.000 0.326 83 A C -0.536 177.092 177.584 0.073 0.000 1.172 83 A CA -0.724 51.389 52.037 0.127 0.000 0.821 83 A CB 0.665 19.777 19.000 0.186 0.000 1.166 83 A HN 0.910 nan 8.150 nan 0.000 0.493 84 I N 1.964 122.587 120.570 0.089 0.000 2.411 84 I HA 0.296 4.467 4.170 0.000 0.000 0.284 84 I C 0.015 176.230 176.117 0.163 0.000 1.012 84 I CA -0.366 60.980 61.300 0.077 0.000 1.119 84 I CB 1.712 39.713 38.000 0.001 0.000 1.261 84 I HN 0.672 nan 8.210 nan 0.000 0.448 85 K N 7.202 127.663 120.400 0.101 0.000 2.234 85 K HA 0.361 4.681 4.320 0.000 0.000 0.277 85 K C -0.681 175.976 176.600 0.095 0.000 1.038 85 K CA -0.589 55.770 56.287 0.120 0.000 0.888 85 K CB 1.092 33.650 32.500 0.098 0.000 1.091 85 K HN 0.478 nan 8.250 nan 0.000 0.467 86 K N 4.314 124.803 120.400 0.149 0.000 2.307 86 K HA 0.303 4.623 4.320 0.000 0.000 0.263 86 K C -1.044 175.667 176.600 0.185 0.000 0.973 86 K CA -0.801 55.572 56.287 0.143 0.000 0.846 86 K CB 1.307 33.921 32.500 0.191 0.000 1.100 86 K HN 0.456 nan 8.250 nan 0.000 0.438 87 V N 1.702 121.743 119.914 0.211 0.000 2.962 87 V HA 0.519 4.639 4.120 0.000 0.000 0.313 87 V C -0.778 175.442 176.094 0.210 0.000 1.099 87 V CA -1.372 61.048 62.300 0.200 0.000 0.971 87 V CB 1.536 33.423 31.823 0.106 0.000 1.028 87 V HN 0.726 nan 8.190 nan 0.000 0.430 88 L N 2.551 123.809 121.223 0.059 0.000 2.455 88 L HA 0.475 4.815 4.340 0.000 0.000 0.272 88 L C 0.213 177.015 176.870 -0.114 0.000 1.174 88 L CA 0.593 55.280 54.840 -0.254 0.000 0.869 88 L CB 0.925 42.834 42.059 -0.249 0.000 1.130 88 L HN 1.002 nan 8.230 nan 0.000 0.474 89 Q N 3.479 123.208 119.800 -0.117 0.000 2.303 89 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 89 Q C -0.508 175.463 176.000 -0.048 0.000 0.941 89 Q CA 0.319 56.115 55.803 -0.013 0.000 0.931 89 Q CB 0.973 29.766 28.738 0.092 0.000 1.215 89 Q HN 0.764 nan 8.270 nan 0.000 0.437 90 D N 2.831 123.213 120.400 -0.029 0.000 2.417 90 D HA 0.357 4.997 4.640 0.000 0.000 0.250 90 D C 1.013 177.294 176.300 -0.031 0.000 1.166 90 D CA 0.359 54.340 54.000 -0.032 0.000 0.881 90 D CB 0.418 41.208 40.800 -0.018 0.000 1.164 90 D HN 0.798 nan 8.370 nan 0.000 0.467 91 K N 0.578 120.954 120.400 -0.039 0.000 2.097 91 K HA 0.054 4.375 4.320 0.000 0.000 0.206 91 K C 2.472 179.054 176.600 -0.029 0.000 1.049 91 K CA 2.093 58.356 56.287 -0.041 0.000 0.933 91 K CB -0.950 31.526 32.500 -0.039 0.000 0.717 91 K HN 0.906 nan 8.250 nan 0.000 0.442 92 R N -1.006 119.481 120.500 -0.021 0.000 2.323 92 R HA 0.508 4.848 4.340 0.000 0.000 0.198 92 R C 0.754 177.048 176.300 -0.010 0.000 0.988 92 R CA 1.071 57.163 56.100 -0.014 0.000 1.041 92 R CB -1.533 28.760 30.300 -0.011 0.000 0.926 92 R HN 1.194 nan 8.270 nan 0.000 0.476 93 F N -2.611 117.334 119.950 -0.009 0.000 2.741 93 F HA 0.599 5.126 4.527 0.000 0.000 0.311 93 F C -0.459 175.341 175.800 -0.000 0.000 1.149 93 F CA -1.230 56.768 58.000 -0.004 0.000 0.930 93 F CB 1.061 40.060 39.000 -0.001 0.000 1.312 93 F HN 0.019 nan 8.300 nan 0.000 0.450 94 K N 1.838 122.239 120.400 0.001 0.000 2.218 94 K HA 0.375 4.695 4.320 0.000 0.000 0.276 94 K C -0.114 176.486 176.600 0.001 0.000 1.022 94 K CA -0.635 55.655 56.287 0.005 0.000 0.946 94 K CB 1.535 34.035 32.500 0.000 0.000 1.000 94 K HN 0.874 nan 8.250 nan 0.000 0.468 95 N N 1.951 120.653 118.700 0.004 0.000 2.416 95 N HA -0.027 4.713 4.740 0.000 0.000 0.265 95 N C 1.204 176.695 175.510 -0.033 0.000 1.195 95 N CA 0.187 53.232 53.050 -0.008 0.000 0.943 95 N CB 0.427 38.912 38.487 -0.004 0.000 1.115 95 N HN 0.574 nan 8.380 nan 0.000 0.481 96 R N 3.482 123.970 120.500 -0.020 0.000 2.105 96 R HA -0.178 4.162 4.340 0.000 0.000 0.239 96 R C 1.706 177.984 176.300 -0.036 0.000 1.135 96 R CA 1.718 57.803 56.100 -0.025 0.000 0.967 96 R CB -0.012 30.283 30.300 -0.009 0.000 0.861 96 R HN 0.725 nan 8.270 nan 0.000 0.442 97 E N 0.039 120.224 120.200 -0.024 0.000 2.072 97 E HA -0.214 4.136 4.350 0.000 0.000 0.191 97 E C 1.899 178.447 176.600 -0.086 0.000 0.985 97 E CA 1.117 57.507 56.400 -0.018 0.000 0.801 97 E CB -0.096 29.615 29.700 0.019 0.000 0.750 97 E HN 0.307 nan 8.360 nan 0.000 0.452 98 L N 1.259 122.405 121.223 -0.129 0.000 1.989 98 L HA -0.243 4.097 4.340 0.000 0.000 0.211 98 L C 2.252 178.986 176.870 -0.228 0.000 1.071 98 L CA 1.849 56.545 54.840 -0.240 0.000 0.749 98 L CB -0.608 41.247 42.059 -0.340 0.000 0.890 98 L HN 0.153 nan 8.230 nan 0.000 0.431 99 Q N -0.309 119.392 119.800 -0.165 0.000 2.135 99 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 99 Q C 2.360 178.269 176.000 -0.152 0.000 0.981 99 Q CA 2.112 57.832 55.803 -0.138 0.000 0.856 99 Q CB -0.521 28.164 28.738 -0.088 0.000 0.902 99 Q HN 0.617 nan 8.270 nan 0.000 0.425 100 I N -0.201 120.277 120.570 -0.152 0.000 2.233 100 I HA -0.225 3.946 4.170 0.000 0.000 0.243 100 I C 2.043 177.990 176.117 -0.283 0.000 1.093 100 I CA 0.782 61.962 61.300 -0.199 0.000 1.380 100 I CB -0.202 37.721 38.000 -0.128 0.000 1.067 100 I HN 0.167 nan 8.210 nan 0.000 0.413 101 M N 0.118 119.555 119.600 -0.273 0.000 2.229 101 M HA -0.124 4.356 4.480 0.000 0.000 0.264 101 M C 2.249 178.422 176.300 -0.213 0.000 1.063 101 M CA 1.541 56.664 55.300 -0.295 0.000 1.114 101 M CB -1.183 31.279 32.600 -0.229 0.000 1.387 101 M HN 0.205 nan 8.290 nan 0.000 0.420 102 R N 0.153 120.543 120.500 -0.185 0.000 2.189 102 R HA -0.090 4.250 4.340 0.000 0.000 0.223 102 R C 1.818 178.050 176.300 -0.113 0.000 1.092 102 R CA 0.838 56.866 56.100 -0.120 0.000 0.989 102 R CB -0.147 30.089 30.300 -0.106 0.000 0.876 102 R HN 0.440 nan 8.270 nan 0.000 0.457 103 K N 0.169 120.457 120.400 -0.187 0.000 2.400 103 K HA 0.140 4.460 4.320 0.000 0.000 0.194 103 K C 0.286 176.744 176.600 -0.236 0.000 1.033 103 K CA 0.294 56.441 56.287 -0.234 0.000 1.021 103 K CB 0.366 32.622 32.500 -0.407 0.000 0.808 103 K HN 0.058 nan 8.250 nan 0.000 0.505 104 L N 1.225 122.336 121.223 -0.186 0.000 2.295 104 L HA 0.283 4.624 4.340 0.000 0.000 0.285 104 L C -0.895 176.004 176.870 0.047 0.000 1.035 104 L CA -0.697 54.123 54.840 -0.033 0.000 0.806 104 L CB 1.292 43.265 42.059 -0.144 0.000 1.214 104 L HN -0.077 nan 8.230 nan 0.000 0.426 105 D N 2.161 122.660 120.400 0.165 0.000 2.323 105 D HA 0.305 4.945 4.640 0.000 0.000 0.242 105 D C -1.211 174.985 176.300 -0.174 0.000 1.347 105 D CA -0.169 53.837 54.000 0.011 0.000 0.988 105 D CB 0.695 41.529 40.800 0.056 0.000 1.314 105 D HN 0.463 nan 8.370 nan 0.000 0.564 106 H N 2.264 121.127 119.070 -0.345 0.000 3.079 106 H HA 0.179 4.735 4.556 0.000 0.000 0.356 106 H C 0.963 176.129 175.328 -0.271 0.000 1.221 106 H CA -0.571 55.188 56.048 -0.483 0.000 1.185 106 H CB 1.620 30.896 29.762 -0.810 0.000 1.882 106 H HN 0.511 nan 8.280 nan 0.000 0.543 107 C N 1.713 120.682 119.300 -0.551 0.000 2.456 107 C HA 0.120 4.580 4.460 0.000 0.000 0.279 107 C C 0.984 175.897 174.990 -0.129 0.000 1.427 107 C CA 0.360 59.193 59.018 -0.308 0.000 1.778 107 C CB -1.443 26.087 27.740 -0.349 0.000 1.842 107 C HN 0.606 nan 8.230 nan 0.000 0.531 108 N N 0.594 119.342 118.700 0.079 0.000 2.376 108 N HA 0.500 5.240 4.740 0.000 0.000 0.249 108 N C -0.739 174.832 175.510 0.101 0.000 1.140 108 N CA -0.013 53.104 53.050 0.111 0.000 0.870 108 N CB 0.213 38.780 38.487 0.133 0.000 1.124 108 N HN 0.560 nan 8.380 nan 0.000 0.505 109 I N 0.739 121.362 120.570 0.087 0.000 2.607 109 I HA 0.191 4.362 4.170 0.000 0.000 0.290 109 I C -0.036 176.105 176.117 0.040 0.000 1.129 109 I CA -1.458 59.897 61.300 0.092 0.000 1.042 109 I CB 2.187 40.246 38.000 0.099 0.000 1.242 109 I HN -0.168 nan 8.210 nan 0.000 0.421 110 V N 3.070 123.019 119.914 0.059 0.000 2.617 110 V HA 0.193 4.314 4.120 0.000 0.000 0.304 110 V C 0.325 176.411 176.094 -0.013 0.000 1.040 110 V CA -0.205 62.107 62.300 0.020 0.000 1.149 110 V CB 0.355 32.200 31.823 0.037 0.000 0.914 110 V HN 0.880 nan 8.190 nan 0.000 0.487 111 R N 3.695 124.178 120.500 -0.029 0.000 2.308 111 R HA 0.517 4.857 4.340 0.000 0.000 0.305 111 R C -0.461 175.809 176.300 -0.049 0.000 1.053 111 R CA -0.947 55.121 56.100 -0.052 0.000 0.957 111 R CB 1.174 31.439 30.300 -0.059 0.000 1.022 111 R HN 0.851 nan 8.270 nan 0.000 0.461 112 L N 5.501 126.686 121.223 -0.063 0.000 2.407 112 L HA 0.158 4.498 4.340 0.000 0.000 0.282 112 L C 0.774 177.601 176.870 -0.072 0.000 1.110 112 L CA 0.664 55.480 54.840 -0.039 0.000 0.863 112 L CB 0.482 42.518 42.059 -0.037 0.000 1.207 112 L HN 0.743 nan 8.230 nan 0.000 0.454 113 R N 3.629 124.070 120.500 -0.100 0.000 2.062 113 R HA 0.125 4.465 4.340 0.000 0.000 0.226 113 R C -0.473 175.468 176.300 -0.599 0.000 1.125 113 R CA 1.111 57.002 56.100 -0.349 0.000 0.966 113 R CB 0.100 30.238 30.300 -0.271 0.000 0.861 113 R HN 0.544 nan 8.270 nan 0.000 0.433 114 Y N -1.582 118.782 120.300 0.107 0.000 2.670 114 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 114 Y C -0.812 175.228 175.900 0.234 0.000 1.185 114 Y CA -1.734 56.441 58.100 0.126 0.000 1.053 114 Y CB 1.432 39.946 38.460 0.090 0.000 1.298 114 Y HN -0.099 nan 8.280 nan 0.000 0.459 115 F N 0.547 120.628 119.950 0.219 0.000 2.613 115 F HA 0.937 5.464 4.527 0.000 0.000 0.314 115 F C -1.580 174.291 175.800 0.119 0.000 1.075 115 F CA -1.734 56.293 58.000 0.045 0.000 0.945 115 F CB 2.097 41.034 39.000 -0.106 0.000 1.310 115 F HN 0.363 nan 8.300 nan 0.000 0.467 116 F N -0.579 119.316 119.950 -0.092 0.000 2.713 116 F HA 0.721 5.248 4.527 0.000 0.000 0.311 116 F C -2.457 173.170 175.800 -0.288 0.000 1.141 116 F CA -1.917 55.954 58.000 -0.214 0.000 0.939 116 F CB 1.008 39.954 39.000 -0.090 0.000 1.325 116 F HN 0.522 nan 8.300 nan 0.000 0.453 117 Y N 1.454 121.959 120.300 0.343 0.000 2.361 117 Y HA 0.696 5.246 4.550 0.000 0.000 0.332 117 Y C 0.412 176.513 175.900 0.335 0.000 1.101 117 Y CA -0.295 57.949 58.100 0.240 0.000 1.137 117 Y CB 1.969 40.542 38.460 0.187 0.000 1.207 117 Y HN 0.888 nan 8.280 nan 0.000 0.463 118 S N -0.142 115.810 115.700 0.420 0.000 2.685 118 S HA 0.723 5.193 4.470 0.000 0.000 0.282 118 S C -1.202 173.599 174.600 0.335 0.000 1.159 118 S CA -1.058 57.356 58.200 0.356 0.000 0.833 118 S CB 1.585 65.002 63.200 0.363 0.000 1.151 118 S HN 0.365 nan 8.310 nan 0.000 0.485 119 S N 0.941 116.794 115.700 0.256 0.000 2.532 119 S HA 0.647 5.117 4.470 0.000 0.000 0.318 119 S C 0.710 175.416 174.600 0.177 0.000 1.083 119 S CA -0.431 57.931 58.200 0.268 0.000 1.131 119 S CB 0.690 63.995 63.200 0.175 0.000 0.973 119 S HN 0.986 nan 8.310 nan 0.000 0.468 120 G N 1.677 110.544 108.800 0.111 0.000 3.348 120 G HA2 0.074 4.034 3.960 0.000 0.000 0.180 120 G HA3 0.074 4.034 3.960 0.000 0.000 0.180 120 G C 0.915 175.770 174.900 -0.075 0.000 1.915 120 G CA 0.127 45.081 45.100 -0.243 0.000 0.937 120 G HN 0.508 nan 8.290 nan 0.000 0.564 121 E N 0.148 120.257 120.200 -0.151 0.000 2.033 121 E HA 0.134 4.484 4.350 0.000 0.000 0.189 121 E C 1.712 178.405 176.600 0.156 0.000 0.979 121 E CA 1.350 57.775 56.400 0.041 0.000 0.802 121 E CB -0.773 28.941 29.700 0.024 0.000 0.763 121 E HN 0.679 nan 8.360 nan 0.000 0.449 122 K N 1.020 121.594 120.400 0.290 0.000 2.383 122 K HA 0.537 4.857 4.320 0.000 0.000 0.286 122 K C 0.215 176.918 176.600 0.172 0.000 1.051 122 K CA 0.311 56.714 56.287 0.194 0.000 0.974 122 K CB -0.645 31.946 32.500 0.151 0.000 0.968 122 K HN 0.610 nan 8.250 nan 0.000 0.475 123 K N 0.917 121.380 120.400 0.105 0.000 2.436 123 K HA 0.435 4.755 4.320 0.000 0.000 0.275 123 K C 1.179 177.819 176.600 0.067 0.000 0.999 123 K CA 1.011 57.347 56.287 0.083 0.000 0.980 123 K CB -1.400 31.133 32.500 0.055 0.000 0.919 123 K HN 2.132 nan 8.250 nan 0.000 0.484 124 D N -1.686 118.753 120.400 0.066 0.000 3.018 124 D HA -0.005 4.635 4.640 0.000 0.000 0.224 124 D C 0.325 176.644 176.300 0.032 0.000 1.185 124 D CA 2.579 56.606 54.000 0.046 0.000 0.858 124 D CB -2.179 38.638 40.800 0.028 0.000 1.112 124 D HN 1.728 nan 8.370 nan 0.000 0.415 125 E N -1.131 119.093 120.200 0.040 0.000 2.207 125 E HA 0.754 5.104 4.350 0.000 0.000 0.270 125 E C -0.061 176.514 176.600 -0.041 0.000 0.927 125 E CA 0.084 56.461 56.400 -0.040 0.000 0.799 125 E CB 2.186 31.819 29.700 -0.112 0.000 1.172 125 E HN 1.142 nan 8.360 nan 0.000 0.404 126 V N 1.953 121.801 119.914 -0.111 0.000 2.427 126 V HA 0.511 4.631 4.120 0.000 0.000 0.286 126 V C -1.084 174.946 176.094 -0.106 0.000 1.034 126 V CA -0.596 61.698 62.300 -0.009 0.000 0.893 126 V CB 0.479 32.307 31.823 0.007 0.000 0.982 126 V HN 0.784 nan 8.190 nan 0.000 0.452 127 Y N 3.911 124.302 120.300 0.151 0.000 2.377 127 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 127 Y C -0.098 175.891 175.900 0.149 0.000 1.011 127 Y CA -0.790 57.387 58.100 0.128 0.000 1.093 127 Y CB 1.870 40.381 38.460 0.086 0.000 1.201 127 Y HN 0.526 nan 8.280 nan 0.000 0.455 128 L N 4.924 126.279 121.223 0.220 0.000 2.305 128 L HA 0.421 4.761 4.340 0.000 0.000 0.281 128 L C -0.818 175.971 176.870 -0.134 0.000 1.085 128 L CA -0.218 54.615 54.840 -0.010 0.000 0.813 128 L CB 0.372 42.447 42.059 0.027 0.000 1.157 128 L HN 0.601 nan 8.230 nan 0.000 0.436 129 N N 6.493 124.936 118.700 -0.429 0.000 2.442 129 N HA 0.377 5.117 4.740 0.000 0.000 0.274 129 N C -1.410 173.864 175.510 -0.393 0.000 1.002 129 N CA -0.489 52.222 53.050 -0.566 0.000 0.910 129 N CB 1.922 39.541 38.487 -1.447 0.000 1.244 129 N HN 0.526 nan 8.380 nan 0.000 0.492 130 L N 2.225 123.358 121.223 -0.151 0.000 2.272 130 L HA 0.433 4.773 4.340 0.000 0.000 0.289 130 L C -0.018 176.868 176.870 0.026 0.000 1.032 130 L CA -0.978 53.849 54.840 -0.022 0.000 0.810 130 L CB 1.460 43.516 42.059 -0.005 0.000 1.205 130 L HN 0.116 nan 8.230 nan 0.000 0.422 131 V N 5.683 125.665 119.914 0.113 0.000 2.368 131 V HA 0.352 4.472 4.120 0.000 0.000 0.266 131 V C 0.265 176.419 176.094 0.100 0.000 1.045 131 V CA -0.173 62.209 62.300 0.137 0.000 0.899 131 V CB 0.969 32.959 31.823 0.279 0.000 1.006 131 V HN 0.530 nan 8.190 nan 0.000 0.470 132 L N 2.906 124.172 121.223 0.072 0.000 2.303 132 L HA 0.610 4.950 4.340 0.000 0.000 0.266 132 L C 0.038 176.946 176.870 0.063 0.000 1.011 132 L CA -1.071 53.799 54.840 0.051 0.000 0.818 132 L CB 1.393 43.482 42.059 0.050 0.000 1.326 132 L HN 0.399 nan 8.230 nan 0.000 0.435 133 D N 0.548 120.971 120.400 0.040 0.000 2.525 133 D HA -0.052 4.588 4.640 0.000 0.000 0.235 133 D C -0.815 175.542 176.300 0.095 0.000 1.137 133 D CA 0.612 54.641 54.000 0.050 0.000 0.868 133 D CB 0.412 41.215 40.800 0.006 0.000 1.180 133 D HN 0.244 nan 8.370 nan 0.000 0.465 134 Y N 2.026 122.324 120.300 -0.004 0.000 2.323 134 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 134 Y C -0.885 175.006 175.900 -0.014 0.000 1.092 134 Y CA -0.543 57.553 58.100 -0.006 0.000 1.150 134 Y CB 0.892 39.354 38.460 0.003 0.000 1.200 134 Y HN 0.086 nan 8.280 nan 0.000 0.472 135 V N 8.328 127.764 119.914 -0.797 0.000 2.656 135 V HA 0.344 4.464 4.120 0.000 0.000 0.307 135 V C -1.973 173.551 176.094 -0.950 0.000 1.051 135 V CA -1.564 60.353 62.300 -0.639 0.000 0.893 135 V CB 2.001 33.629 31.823 -0.324 0.000 0.999 135 V HN 0.765 nan 8.190 nan 0.000 0.426 136 P HA 0.205 nan 4.420 nan 0.000 0.245 136 P C 0.126 177.314 177.300 -0.185 0.000 1.206 136 P CA 0.616 63.496 63.100 -0.367 0.000 0.781 136 P CB 0.837 32.495 31.700 -0.069 0.000 0.994 137 E N -0.707 119.374 120.200 -0.198 0.000 2.446 137 E HA 0.416 4.766 4.350 0.000 0.000 0.276 137 E C -0.456 176.056 176.600 -0.147 0.000 0.969 137 E CA -0.314 56.008 56.400 -0.129 0.000 0.800 137 E CB 2.372 32.003 29.700 -0.114 0.000 1.341 137 E HN -0.090 nan 8.360 nan 0.000 0.460 138 T N -3.052 111.444 114.554 -0.097 0.000 2.924 138 T HA 0.367 4.717 4.350 0.000 0.000 0.291 138 T C 1.109 175.755 174.700 -0.091 0.000 1.045 138 T CA -0.660 61.383 62.100 -0.095 0.000 1.015 138 T CB 1.189 70.043 68.868 -0.023 0.000 1.103 138 T HN 0.062 nan 8.240 nan 0.000 0.496 139 V N 1.177 121.013 119.914 -0.131 0.000 2.490 139 V HA -0.116 4.004 4.120 0.000 0.000 0.250 139 V C 2.042 178.138 176.094 0.004 0.000 1.061 139 V CA 1.912 64.141 62.300 -0.118 0.000 1.064 139 V CB -1.300 30.440 31.823 -0.138 0.000 0.670 139 V HN 0.915 nan 8.190 nan 0.000 0.461 140 Y N 1.357 121.618 120.300 -0.064 0.000 2.097 140 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 140 Y C 2.761 178.674 175.900 0.022 0.000 1.152 140 Y CA 1.912 60.005 58.100 -0.011 0.000 1.136 140 Y CB -0.239 38.206 38.460 -0.025 0.000 0.975 140 Y HN 0.076 nan 8.280 nan 0.000 0.498 141 R N -0.596 119.948 120.500 0.072 0.000 2.081 141 R HA -0.152 4.188 4.340 0.000 0.000 0.235 141 R C 2.211 178.504 176.300 -0.012 0.000 1.131 141 R CA 1.691 57.793 56.100 0.003 0.000 0.960 141 R CB -0.873 29.467 30.300 0.066 0.000 0.856 141 R HN 0.310 nan 8.270 nan 0.000 0.436 142 V N 1.185 121.107 119.914 0.013 0.000 2.295 142 V HA -0.244 3.876 4.120 0.000 0.000 0.246 142 V C 2.549 178.774 176.094 0.218 0.000 1.049 142 V CA 1.941 64.299 62.300 0.097 0.000 1.024 142 V CB -0.803 31.067 31.823 0.078 0.000 0.648 142 V HN 0.396 nan 8.190 nan 0.000 0.447 143 A N -0.188 122.696 122.820 0.107 0.000 1.917 143 A HA -0.308 4.012 4.320 0.000 0.000 0.219 143 A C 2.418 180.047 177.584 0.074 0.000 1.182 143 A CA 2.348 54.446 52.037 0.102 0.000 0.633 143 A CB -0.612 18.400 19.000 0.020 0.000 0.819 143 A HN 0.491 nan 8.150 nan 0.000 0.448 144 R N -1.576 118.882 120.500 -0.069 0.000 2.090 144 R HA -0.155 4.185 4.340 0.000 0.000 0.228 144 R C 2.279 178.565 176.300 -0.022 0.000 1.110 144 R CA 1.347 57.375 56.100 -0.120 0.000 0.973 144 R CB -0.473 29.651 30.300 -0.293 0.000 0.869 144 R HN 0.810 nan 8.270 nan 0.000 0.440 145 H N -0.296 118.731 119.070 -0.071 0.000 2.319 145 H HA -0.195 4.362 4.556 0.000 0.000 0.299 145 H C 1.381 176.611 175.328 -0.164 0.000 1.092 145 H CA 2.166 58.133 56.048 -0.134 0.000 1.302 145 H CB -0.258 29.378 29.762 -0.210 0.000 1.373 145 H HN 0.250 nan 8.280 nan 0.000 0.497 146 Y N 0.574 120.914 120.300 0.067 0.000 2.145 146 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 146 Y C 3.437 179.302 175.900 -0.058 0.000 1.145 146 Y CA 1.529 59.639 58.100 0.017 0.000 1.148 146 Y CB -0.577 37.926 38.460 0.071 0.000 0.981 146 Y HN 0.182 nan 8.280 nan 0.000 0.507 147 S N 0.115 115.874 115.700 0.098 0.000 2.351 147 S HA -0.230 4.240 4.470 0.000 0.000 0.220 147 S C 2.229 176.811 174.600 -0.029 0.000 1.035 147 S CA 1.444 59.662 58.200 0.030 0.000 1.031 147 S CB -0.213 62.995 63.200 0.013 0.000 0.928 147 S HN 0.351 nan 8.310 nan 0.000 0.433 148 R N 0.627 121.081 120.500 -0.077 0.000 2.117 148 R HA -0.069 4.271 4.340 0.000 0.000 0.243 148 R C 2.241 178.463 176.300 -0.130 0.000 1.143 148 R CA 1.359 57.398 56.100 -0.101 0.000 0.968 148 R CB -0.629 29.596 30.300 -0.125 0.000 0.863 148 R HN 0.498 nan 8.270 nan 0.000 0.444 149 A N 0.738 123.434 122.820 -0.207 0.000 2.259 149 A HA -0.018 4.302 4.320 0.000 0.000 0.208 149 A C 0.552 178.087 177.584 -0.081 0.000 1.201 149 A CA 0.175 52.094 52.037 -0.196 0.000 0.824 149 A CB 0.073 18.861 19.000 -0.353 0.000 0.838 149 A HN 0.157 nan 8.150 nan 0.000 0.485 150 K N -0.594 119.782 120.400 -0.040 0.000 3.069 150 K HA -0.129 4.192 4.320 0.000 0.000 0.267 150 K C -0.206 176.415 176.600 0.035 0.000 1.082 150 K CA 1.632 57.919 56.287 0.001 0.000 0.782 150 K CB -2.389 30.107 32.500 -0.006 0.000 1.230 150 K HN 0.847 nan 8.250 nan 0.000 0.488 151 Q N -0.978 118.867 119.800 0.076 0.000 2.348 151 Q HA 0.532 4.873 4.340 0.000 0.000 0.271 151 Q C 0.217 176.337 176.000 0.200 0.000 1.067 151 Q CA -0.467 55.428 55.803 0.153 0.000 0.839 151 Q CB 2.212 31.090 28.738 0.233 0.000 1.354 151 Q HN 0.296 nan 8.270 nan 0.000 0.447 152 T N 0.809 115.452 114.554 0.148 0.000 2.902 152 T HA 0.394 4.744 4.350 0.000 0.000 0.283 152 T C -0.562 174.091 174.700 -0.078 0.000 1.009 152 T CA -0.632 61.505 62.100 0.063 0.000 1.051 152 T CB 0.443 69.333 68.868 0.037 0.000 0.999 152 T HN 0.375 nan 8.240 nan 0.000 0.474 153 L N 7.355 128.397 121.223 -0.301 0.000 2.462 153 L HA 0.377 4.717 4.340 0.000 0.000 0.272 153 L C -2.158 174.576 176.870 -0.226 0.000 1.166 153 L CA -1.218 53.237 54.840 -0.641 0.000 0.880 153 L CB 0.028 41.774 42.059 -0.521 0.000 1.142 153 L HN 0.486 nan 8.230 nan 0.000 0.473 154 P HA -0.029 nan 4.420 nan 0.000 0.266 154 P C 0.813 178.101 177.300 -0.020 0.000 1.193 154 P CA -0.161 62.943 63.100 0.007 0.000 0.770 154 P CB 0.494 32.254 31.700 0.099 0.000 0.836 155 V N 2.805 122.692 119.914 -0.045 0.000 2.626 155 V HA -0.194 3.926 4.120 0.000 0.000 0.252 155 V C 2.107 178.119 176.094 -0.137 0.000 1.067 155 V CA 1.195 63.473 62.300 -0.037 0.000 1.081 155 V CB -1.066 30.756 31.823 -0.001 0.000 0.686 155 V HN 0.546 nan 8.190 nan 0.000 0.468 156 I N -0.024 120.410 120.570 -0.227 0.000 2.264 156 I HA -0.242 3.928 4.170 0.000 0.000 0.248 156 I C 2.187 178.043 176.117 -0.434 0.000 1.111 156 I CA 1.876 62.962 61.300 -0.356 0.000 1.382 156 I CB -0.403 37.333 38.000 -0.440 0.000 1.060 156 I HN 0.326 nan 8.210 nan 0.000 0.418 157 Y N -0.644 119.451 120.300 -0.342 0.000 2.337 157 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 157 Y C 2.495 177.989 175.900 -0.678 0.000 1.123 157 Y CA 1.339 59.020 58.100 -0.697 0.000 1.201 157 Y CB -0.947 37.070 38.460 -0.738 0.000 1.011 157 Y HN -0.020 nan 8.280 nan 0.000 0.545 158 V N 0.269 120.103 119.914 -0.133 0.000 2.295 158 V HA -0.323 3.797 4.120 0.000 0.000 0.246 158 V C 2.148 178.349 176.094 0.178 0.000 1.049 158 V CA 1.941 64.276 62.300 0.059 0.000 1.024 158 V CB -0.630 31.280 31.823 0.145 0.000 0.648 158 V HN 0.322 nan 8.190 nan 0.000 0.447 159 K N -0.019 120.399 120.400 0.029 0.000 2.001 159 K HA -0.196 4.124 4.320 0.000 0.000 0.214 159 K C 2.124 178.854 176.600 0.217 0.000 1.050 159 K CA 1.791 58.110 56.287 0.055 0.000 0.934 159 K CB -0.503 31.823 32.500 -0.290 0.000 0.718 159 K HN 0.305 nan 8.250 nan 0.000 0.443 160 L N -0.164 121.040 121.223 -0.031 0.000 2.042 160 L HA -0.239 4.101 4.340 0.000 0.000 0.210 160 L C 2.483 179.479 176.870 0.209 0.000 1.076 160 L CA 1.256 56.098 54.840 0.004 0.000 0.749 160 L CB -0.502 41.494 42.059 -0.105 0.000 0.893 160 L HN 0.220 nan 8.230 nan 0.000 0.432 161 Y N -1.525 118.852 120.300 0.129 0.000 2.220 161 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 161 Y C 2.568 178.500 175.900 0.053 0.000 1.129 161 Y CA 0.538 58.682 58.100 0.074 0.000 1.161 161 Y CB -0.663 37.833 38.460 0.059 0.000 0.997 161 Y HN 0.099 nan 8.280 nan 0.000 0.522 162 M N -1.377 118.416 119.600 0.323 0.000 2.175 162 M HA -0.219 4.261 4.480 0.000 0.000 0.264 162 M C 2.166 178.554 176.300 0.146 0.000 1.063 162 M CA 1.290 56.727 55.300 0.228 0.000 1.119 162 M CB -1.597 31.334 32.600 0.551 0.000 1.377 162 M HN 0.368 nan 8.290 nan 0.000 0.415 163 Y N 1.539 121.810 120.300 -0.049 0.000 2.145 163 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 163 Y C 2.375 178.179 175.900 -0.160 0.000 1.145 163 Y CA 1.978 59.787 58.100 -0.486 0.000 1.148 163 Y CB -0.254 37.824 38.460 -0.637 0.000 0.981 163 Y HN 0.330 nan 8.280 nan 0.000 0.507 164 Q N -0.646 119.189 119.800 0.058 0.000 2.167 164 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 164 Q C 2.140 178.083 176.000 -0.095 0.000 0.970 164 Q CA 1.380 57.179 55.803 -0.007 0.000 0.855 164 Q CB -0.247 28.531 28.738 0.066 0.000 0.911 164 Q HN 0.505 nan 8.270 nan 0.000 0.438 165 L N -0.309 120.822 121.223 -0.153 0.000 2.056 165 L HA -0.109 4.231 4.340 0.000 0.000 0.207 165 L C 1.746 178.461 176.870 -0.258 0.000 1.078 165 L CA 1.708 56.395 54.840 -0.256 0.000 0.749 165 L CB -0.503 41.326 42.059 -0.383 0.000 0.901 165 L HN 0.042 nan 8.230 nan 0.000 0.433 166 F N 0.236 120.097 119.950 -0.149 0.000 2.171 166 F HA -0.108 4.419 4.527 0.000 0.000 0.300 166 F C 2.679 178.353 175.800 -0.211 0.000 1.090 166 F CA 1.295 59.194 58.000 -0.169 0.000 1.293 166 F CB -0.690 38.207 39.000 -0.172 0.000 1.013 166 F HN 0.062 nan 8.300 nan 0.000 0.486 167 R N 0.033 120.469 120.500 -0.106 0.000 2.081 167 R HA -0.145 4.195 4.340 0.000 0.000 0.235 167 R C 2.520 178.718 176.300 -0.169 0.000 1.131 167 R CA 1.685 57.723 56.100 -0.105 0.000 0.960 167 R CB -0.673 29.544 30.300 -0.140 0.000 0.856 167 R HN 0.387 nan 8.270 nan 0.000 0.436 168 S N 0.869 116.449 115.700 -0.199 0.000 2.382 168 S HA -0.103 4.367 4.470 0.000 0.000 0.228 168 S C 2.072 176.578 174.600 -0.157 0.000 1.027 168 S CA 0.907 58.941 58.200 -0.276 0.000 0.991 168 S CB -0.432 62.690 63.200 -0.130 0.000 0.823 168 S HN 0.223 nan 8.310 nan 0.000 0.469 169 L N 1.299 122.420 121.223 -0.170 0.000 2.056 169 L HA 0.025 4.365 4.340 0.000 0.000 0.207 169 L C 3.253 179.885 176.870 -0.396 0.000 1.078 169 L CA 1.063 55.699 54.840 -0.340 0.000 0.749 169 L CB -0.953 40.926 42.059 -0.300 0.000 0.901 169 L HN 0.469 nan 8.230 nan 0.000 0.433 170 A N -0.451 122.290 122.820 -0.132 0.000 1.908 170 A HA -0.303 4.017 4.320 0.000 0.000 0.218 170 A C 2.189 179.811 177.584 0.064 0.000 1.181 170 A CA 1.800 53.837 52.037 0.001 0.000 0.627 170 A CB -0.894 18.155 19.000 0.081 0.000 0.818 170 A HN 0.467 nan 8.150 nan 0.000 0.445 171 Y N 1.299 121.540 120.300 -0.098 0.000 2.089 171 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 171 Y C 2.194 178.186 175.900 0.154 0.000 1.139 171 Y CA 2.032 60.117 58.100 -0.026 0.000 1.123 171 Y CB -0.372 37.941 38.460 -0.244 0.000 0.980 171 Y HN 0.421 nan 8.280 nan 0.000 0.493 172 I N -2.297 118.357 120.570 0.141 0.000 2.315 172 I HA -0.274 3.896 4.170 0.000 0.000 0.248 172 I C 1.953 178.258 176.117 0.313 0.000 1.117 172 I CA 1.986 63.418 61.300 0.220 0.000 1.404 172 I CB -1.049 37.133 38.000 0.303 0.000 1.071 172 I HN 0.254 nan 8.210 nan 0.000 0.419 173 H N 1.468 120.612 119.070 0.125 0.000 2.489 173 H HA -0.093 4.463 4.556 0.000 0.000 0.293 173 H C 2.555 177.904 175.328 0.035 0.000 1.066 173 H CA 1.081 57.186 56.048 0.095 0.000 1.305 173 H CB 0.065 29.882 29.762 0.092 0.000 1.386 173 H HN 0.587 nan 8.280 nan 0.000 0.551 174 S N 0.384 116.129 115.700 0.075 0.000 2.481 174 S HA -0.098 4.372 4.470 0.000 0.000 0.231 174 S C 1.269 175.723 174.600 -0.244 0.000 0.996 174 S CA 0.561 58.692 58.200 -0.115 0.000 0.942 174 S CB -0.388 62.673 63.200 -0.232 0.000 0.768 174 S HN 0.248 nan 8.310 nan 0.000 0.520 175 F N 1.881 121.782 119.950 -0.083 0.000 2.732 175 F HA 0.424 4.951 4.527 0.000 0.000 0.303 175 F C 1.933 177.716 175.800 -0.027 0.000 1.110 175 F CA -0.007 57.947 58.000 -0.076 0.000 1.355 175 F CB -0.101 38.828 39.000 -0.119 0.000 1.081 175 F HN 0.362 nan 8.300 nan 0.000 0.565 176 G N 1.158 110.041 108.800 0.139 0.000 2.168 176 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 176 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 176 G C 0.335 175.293 174.900 0.098 0.000 0.977 176 G CA 0.000 45.153 45.100 0.087 0.000 0.659 176 G HN 0.348 nan 8.290 nan 0.000 0.533 177 I N 0.777 121.451 120.570 0.173 0.000 2.352 177 I HA 0.347 4.517 4.170 0.000 0.000 0.290 177 I C 0.841 177.104 176.117 0.244 0.000 1.036 177 I CA -0.648 60.755 61.300 0.172 0.000 1.336 177 I CB 1.133 39.229 38.000 0.160 0.000 1.407 177 I HN 0.214 nan 8.210 nan 0.000 0.497 178 C N 6.915 126.318 119.300 0.173 0.000 2.319 178 C HA 0.248 4.708 4.460 0.000 0.000 0.335 178 C C 1.796 176.915 174.990 0.215 0.000 1.274 178 C CA -0.421 58.717 59.018 0.199 0.000 1.806 178 C CB 0.436 28.244 27.740 0.112 0.000 2.329 178 C HN 0.869 nan 8.230 nan 0.000 0.524 179 H N 3.711 122.870 119.070 0.148 0.000 2.326 179 H HA 0.000 4.557 4.556 0.000 0.000 0.301 179 H C 1.210 176.523 175.328 -0.025 0.000 1.081 179 H CA 2.126 58.166 56.048 -0.014 0.000 1.334 179 H CB 0.084 29.768 29.762 -0.130 0.000 1.385 179 H HN 0.881 nan 8.280 nan 0.000 0.504 180 R N -0.220 120.367 120.500 0.144 0.000 3.963 180 R HA -0.179 4.161 4.340 0.000 0.000 0.394 180 R C -0.685 175.660 176.300 0.076 0.000 1.131 180 R CA 1.037 57.182 56.100 0.075 0.000 1.059 180 R CB -1.776 28.540 30.300 0.025 0.000 1.614 180 R HN 0.359 nan 8.270 nan 0.000 0.546 181 D N 0.079 120.623 120.400 0.240 0.000 3.404 181 D HA 0.178 4.818 4.640 0.000 0.000 0.329 181 D C -0.582 175.821 176.300 0.171 0.000 1.421 181 D CA -0.290 53.817 54.000 0.178 0.000 0.742 181 D CB 0.375 41.213 40.800 0.062 0.000 1.290 181 D HN 0.031 nan 8.370 nan 0.000 0.600 182 I N 2.627 123.239 120.570 0.070 0.000 2.436 182 I HA 0.230 4.401 4.170 0.000 0.000 0.289 182 I C 0.569 176.539 176.117 -0.246 0.000 1.083 182 I CA 0.316 61.511 61.300 -0.174 0.000 1.372 182 I CB 0.057 37.978 38.000 -0.131 0.000 1.408 182 I HN 0.243 nan 8.210 nan 0.000 0.516 183 K N 6.450 126.617 120.400 -0.389 0.000 2.597 183 K HA 0.470 4.790 4.320 0.000 0.000 0.282 183 K C -2.953 173.381 176.600 -0.442 0.000 0.975 183 K CA -1.287 54.583 56.287 -0.694 0.000 0.867 183 K CB 1.505 33.638 32.500 -0.611 0.000 1.465 183 K HN -0.108 nan 8.250 nan 0.000 0.417 184 P HA -0.159 nan 4.420 nan 0.000 0.219 184 P C 0.923 178.179 177.300 -0.072 0.000 1.146 184 P CA 1.235 64.261 63.100 -0.123 0.000 0.808 184 P CB 0.199 31.943 31.700 0.073 0.000 0.779 185 Q N -1.252 118.478 119.800 -0.118 0.000 2.224 185 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 185 Q C 1.010 176.899 176.000 -0.185 0.000 0.970 185 Q CA 0.854 56.562 55.803 -0.158 0.000 0.865 185 Q CB -0.333 28.247 28.738 -0.265 0.000 0.922 185 Q HN 0.301 nan 8.270 nan 0.000 0.445 186 N N -0.065 118.511 118.700 -0.206 0.000 2.322 186 N HA 0.106 4.847 4.740 0.000 0.000 0.194 186 N C -0.551 174.825 175.510 -0.224 0.000 1.126 186 N CA 0.308 53.231 53.050 -0.212 0.000 0.845 186 N CB 0.483 38.850 38.487 -0.201 0.000 0.976 186 N HN 0.142 nan 8.380 nan 0.000 0.475 187 L N 1.602 122.698 121.223 -0.212 0.000 2.277 187 L HA 0.423 4.763 4.340 0.000 0.000 0.284 187 L C -0.200 176.546 176.870 -0.206 0.000 1.028 187 L CA -0.387 54.325 54.840 -0.214 0.000 0.835 187 L CB 1.070 42.996 42.059 -0.221 0.000 1.215 187 L HN -0.222 nan 8.230 nan 0.000 0.425 188 L N 4.416 125.521 121.223 -0.196 0.000 2.379 188 L HA 0.622 4.962 4.340 0.000 0.000 0.269 188 L C -0.333 176.397 176.870 -0.233 0.000 1.084 188 L CA -0.579 54.139 54.840 -0.203 0.000 0.802 188 L CB 1.627 43.573 42.059 -0.187 0.000 1.175 188 L HN 0.470 nan 8.230 nan 0.000 0.448 189 L N 1.410 122.487 121.223 -0.243 0.000 2.422 189 L HA 0.414 4.754 4.340 0.000 0.000 0.264 189 L C -1.034 175.730 176.870 -0.176 0.000 0.984 189 L CA -0.598 54.089 54.840 -0.254 0.000 0.819 189 L CB 2.642 44.492 42.059 -0.348 0.000 1.330 189 L HN 0.537 nan 8.230 nan 0.000 0.410 190 D N 4.030 124.362 120.400 -0.114 0.000 2.373 190 D HA 0.237 4.877 4.640 0.000 0.000 0.227 190 D C -1.784 174.507 176.300 -0.015 0.000 1.091 190 D CA -1.761 52.197 54.000 -0.069 0.000 0.840 190 D CB 2.266 43.038 40.800 -0.047 0.000 1.060 190 D HN 0.205 nan 8.370 nan 0.000 0.502 191 P HA -0.115 nan 4.420 nan 0.000 0.218 191 P C 0.542 177.875 177.300 0.055 0.000 1.148 191 P CA 0.857 63.966 63.100 0.014 0.000 0.822 191 P CB 0.673 32.360 31.700 -0.022 0.000 0.784 192 D N -0.747 119.675 120.400 0.037 0.000 2.162 192 D HA -0.061 4.579 4.640 0.000 0.000 0.203 192 D C 1.893 178.225 176.300 0.055 0.000 0.967 192 D CA 1.844 55.871 54.000 0.044 0.000 0.840 192 D CB -0.582 40.234 40.800 0.026 0.000 0.972 192 D HN 0.310 nan 8.370 nan 0.000 0.482 193 T N -3.085 111.498 114.554 0.049 0.000 3.023 193 T HA 0.490 4.840 4.350 0.000 0.000 0.253 193 T C 1.302 176.046 174.700 0.074 0.000 1.038 193 T CA 0.611 62.736 62.100 0.042 0.000 0.962 193 T CB 0.561 69.437 68.868 0.014 0.000 1.018 193 T HN 0.110 nan 8.240 nan 0.000 0.521 194 A N 0.432 123.331 122.820 0.132 0.000 2.847 194 A HA -0.111 4.209 4.320 0.000 0.000 0.263 194 A C 0.455 178.142 177.584 0.173 0.000 1.391 194 A CA 0.719 52.901 52.037 0.242 0.000 0.866 194 A CB -2.700 16.459 19.000 0.264 0.000 1.057 194 A HN 0.652 nan 8.150 nan 0.000 0.673 195 V N 0.065 120.016 119.914 0.061 0.000 2.572 195 V HA 0.425 4.545 4.120 0.000 0.000 0.291 195 V C 0.602 176.679 176.094 -0.028 0.000 1.039 195 V CA 0.819 63.124 62.300 0.009 0.000 1.055 195 V CB 1.456 33.261 31.823 -0.030 0.000 0.969 195 V HN 0.646 nan 8.190 nan 0.000 0.482 196 L N 6.108 127.312 121.223 -0.032 0.000 2.322 196 L HA 0.606 4.946 4.340 0.000 0.000 0.281 196 L C -0.358 176.464 176.870 -0.080 0.000 1.014 196 L CA -0.417 54.364 54.840 -0.098 0.000 0.815 196 L CB 1.218 43.225 42.059 -0.087 0.000 1.247 196 L HN 0.567 nan 8.230 nan 0.000 0.421 197 K N 5.254 125.593 120.400 -0.102 0.000 2.426 197 K HA 0.361 4.681 4.320 0.000 0.000 0.254 197 K C -1.202 175.352 176.600 -0.076 0.000 0.936 197 K CA -0.930 55.318 56.287 -0.065 0.000 0.801 197 K CB 2.333 34.799 32.500 -0.057 0.000 1.139 197 K HN 0.415 nan 8.250 nan 0.000 0.424 198 L N 4.146 125.341 121.223 -0.047 0.000 2.453 198 L HA 0.130 4.470 4.340 0.000 0.000 0.272 198 L C -0.202 176.700 176.870 0.053 0.000 1.182 198 L CA 0.251 55.046 54.840 -0.075 0.000 0.858 198 L CB 0.079 42.091 42.059 -0.078 0.000 1.120 198 L HN 0.898 nan 8.230 nan 0.000 0.474 199 C N 2.490 121.773 119.300 -0.029 0.000 3.108 199 C HA 0.730 5.190 4.460 0.000 0.000 0.321 199 C C -0.285 174.720 174.990 0.025 0.000 1.357 199 C CA -0.722 58.337 59.018 0.070 0.000 1.562 199 C CB 1.400 29.128 27.740 -0.020 0.000 2.003 199 C HN 0.965 nan 8.230 nan 0.000 0.460 200 D N -0.186 120.260 120.400 0.076 0.000 4.044 200 D HA -0.164 4.476 4.640 0.000 0.000 0.242 200 D C -0.575 175.640 176.300 -0.142 0.000 1.076 200 D CA 0.483 54.483 54.000 0.001 0.000 1.171 200 D CB -1.067 39.674 40.800 -0.098 0.000 0.866 200 D HN 0.611 nan 8.370 nan 0.000 0.413 201 F N 0.466 120.387 119.950 -0.048 0.000 2.660 201 F HA 0.348 4.876 4.527 0.000 0.000 0.297 201 F C 2.269 177.989 175.800 -0.133 0.000 1.132 201 F CA 0.251 58.166 58.000 -0.141 0.000 1.372 201 F CB 0.550 39.512 39.000 -0.062 0.000 1.003 201 F HN 0.379 nan 8.300 nan 0.000 0.524 202 G N -0.792 108.004 108.800 -0.007 0.000 2.509 202 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 202 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 202 G C 1.515 176.399 174.900 -0.026 0.000 1.124 202 G CA 0.871 45.979 45.100 0.012 0.000 0.776 202 G HN 0.334 nan 8.290 nan 0.000 0.547 203 S N -0.232 115.398 115.700 -0.117 0.000 2.559 203 S HA 0.550 5.020 4.470 0.000 0.000 0.226 203 S C 1.073 175.610 174.600 -0.105 0.000 1.000 203 S CA -0.026 58.116 58.200 -0.097 0.000 0.948 203 S CB 0.648 63.781 63.200 -0.111 0.000 0.870 203 S HN 0.579 nan 8.310 nan 0.000 0.497 204 A N 2.164 124.915 122.820 -0.116 0.000 2.407 204 A HA 0.619 4.939 4.320 0.000 0.000 0.248 204 A C 0.165 177.767 177.584 0.030 0.000 1.082 204 A CA 0.070 52.087 52.037 -0.033 0.000 0.785 204 A CB 0.329 19.422 19.000 0.154 0.000 1.020 204 A HN 0.317 nan 8.150 nan 0.000 0.489 205 K N 1.075 121.506 120.400 0.052 0.000 2.557 205 K HA 0.260 4.580 4.320 0.000 0.000 0.261 205 K C -0.896 175.729 176.600 0.041 0.000 0.932 205 K CA -0.475 55.834 56.287 0.036 0.000 0.829 205 K CB 1.488 33.999 32.500 0.019 0.000 1.358 205 K HN 0.840 nan 8.250 nan 0.000 0.430 206 Q N 4.402 124.217 119.800 0.024 0.000 2.286 206 Q HA 0.176 4.516 4.340 0.000 0.000 0.267 206 Q C -1.032 174.963 176.000 -0.007 0.000 1.028 206 Q CA -0.133 55.683 55.803 0.022 0.000 0.901 206 Q CB 0.509 29.259 28.738 0.020 0.000 1.183 206 Q HN 0.475 nan 8.270 nan 0.000 0.392 207 L N 5.088 126.301 121.223 -0.017 0.000 2.257 207 L HA 0.396 4.736 4.340 0.000 0.000 0.290 207 L C -0.770 176.066 176.870 -0.057 0.000 1.044 207 L CA -0.855 53.946 54.840 -0.065 0.000 0.810 207 L CB 1.311 43.321 42.059 -0.083 0.000 1.193 207 L HN 0.421 nan 8.230 nan 0.000 0.425 208 V N 2.289 122.163 119.914 -0.066 0.000 2.370 208 V HA 0.254 4.374 4.120 0.000 0.000 0.283 208 V C 0.540 176.597 176.094 -0.061 0.000 1.023 208 V CA -0.709 61.562 62.300 -0.049 0.000 0.857 208 V CB 1.515 33.316 31.823 -0.036 0.000 0.985 208 V HN 0.735 nan 8.190 nan 0.000 0.443 209 R N 3.210 123.681 120.500 -0.048 0.000 2.523 209 R HA 0.305 4.646 4.340 0.000 0.000 0.281 209 R C 1.540 177.814 176.300 -0.043 0.000 0.969 209 R CA 1.305 57.377 56.100 -0.046 0.000 1.093 209 R CB -0.427 29.855 30.300 -0.029 0.000 0.917 209 R HN 2.008 nan 8.270 nan 0.000 0.408 210 G N 2.409 111.179 108.800 -0.049 0.000 2.253 210 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 210 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 210 G C 0.011 174.881 174.900 -0.050 0.000 0.998 210 G CA 0.459 45.534 45.100 -0.042 0.000 0.621 210 G HN 0.692 nan 8.290 nan 0.000 0.524 211 E N 2.174 122.334 120.200 -0.066 0.000 2.283 211 E HA 0.436 4.786 4.350 0.000 0.000 0.278 211 E C -2.160 174.377 176.600 -0.105 0.000 1.027 211 E CA -1.607 54.751 56.400 -0.071 0.000 0.843 211 E CB 1.477 31.137 29.700 -0.067 0.000 1.062 211 E HN 0.246 nan 8.360 nan 0.000 0.401 212 P HA 0.192 nan 4.420 nan 0.000 0.282 212 P C -0.994 176.225 177.300 -0.135 0.000 1.249 212 P CA -0.466 62.571 63.100 -0.106 0.000 0.806 212 P CB 0.999 32.668 31.700 -0.051 0.000 0.984 213 N N 0.223 118.803 118.700 -0.201 0.000 2.265 213 N HA 0.265 5.005 4.740 0.000 0.000 0.300 213 N C -0.545 174.940 175.510 -0.041 0.000 1.148 213 N CA -0.652 52.293 53.050 -0.175 0.000 0.772 213 N CB 2.471 40.746 38.487 -0.352 0.000 1.434 213 N HN 0.216 nan 8.380 nan 0.000 0.481 214 V N -0.103 119.752 119.914 -0.099 0.000 2.673 214 V HA 0.080 4.200 4.120 0.000 0.000 0.303 214 V C 1.424 177.424 176.094 -0.157 0.000 1.046 214 V CA 0.046 62.172 62.300 -0.290 0.000 1.126 214 V CB 0.719 32.018 31.823 -0.874 0.000 0.934 214 V HN 0.854 nan 8.190 nan 0.000 0.487 215 S N 2.955 118.593 115.700 -0.103 0.000 2.593 215 S HA 0.013 4.483 4.470 0.000 0.000 0.217 215 S C 1.038 175.604 174.600 -0.056 0.000 0.966 215 S CA 0.464 58.653 58.200 -0.017 0.000 0.914 215 S CB -0.646 62.593 63.200 0.065 0.000 0.776 215 S HN 1.188 nan 8.310 nan 0.000 0.523 216 Y N 1.524 121.840 120.300 0.028 0.000 2.537 216 Y HA 0.599 5.149 4.550 0.000 0.000 0.303 216 Y C 0.066 175.965 175.900 -0.001 0.000 1.176 216 Y CA -2.403 55.700 58.100 0.006 0.000 1.273 216 Y CB -1.361 37.109 38.460 0.017 0.000 1.110 216 Y HN 0.248 nan 8.280 nan 0.000 0.518 217 I N -1.892 118.661 120.570 -0.027 0.000 2.934 217 I HA 0.598 4.768 4.170 0.000 0.000 0.315 217 I C 0.513 176.633 176.117 0.005 0.000 0.997 217 I CA -1.825 59.478 61.300 0.005 0.000 1.184 217 I CB 0.529 38.502 38.000 -0.045 0.000 1.400 217 I HN 0.220 nan 8.210 nan 0.000 0.549 218 C N 1.574 120.895 119.300 0.035 0.000 0.168 218 C HA -0.064 4.397 4.460 0.000 0.000 0.017 218 C C 0.309 175.355 174.990 0.092 0.000 0.171 218 C CA -0.062 58.995 59.018 0.064 0.000 0.499 218 C CB -1.861 25.904 27.740 0.041 0.000 3.212 218 C HN 1.108 nan 8.230 nan 0.000 1.118 219 S N 3.976 119.763 115.700 0.145 0.000 2.562 219 S HA 0.660 5.130 4.470 0.000 0.000 0.275 219 S C 1.307 176.003 174.600 0.159 0.000 1.281 219 S CA 0.328 58.615 58.200 0.144 0.000 1.045 219 S CB 1.669 64.969 63.200 0.167 0.000 0.962 219 S HN 1.453 nan 8.310 nan 0.000 0.503 220 R N 2.015 122.533 120.500 0.030 0.000 2.206 220 R HA -0.223 4.117 4.340 0.000 0.000 0.240 220 R C 1.637 178.002 176.300 0.108 0.000 1.117 220 R CA 2.744 58.856 56.100 0.020 0.000 0.915 220 R CB -2.363 27.886 30.300 -0.084 0.000 0.888 220 R HN 0.813 nan 8.270 nan 0.000 0.432 221 Y N -0.610 119.601 120.300 -0.148 0.000 2.483 221 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 221 Y C 1.761 177.383 175.900 -0.463 0.000 1.143 221 Y CA 0.461 58.323 58.100 -0.398 0.000 1.289 221 Y CB -0.721 37.291 38.460 -0.745 0.000 0.983 221 Y HN 0.520 nan 8.280 nan 0.000 0.556 222 Y N -0.722 119.779 120.300 0.335 0.000 2.507 222 Y HA 0.260 4.810 4.550 0.000 0.000 0.254 222 Y C 0.515 176.626 175.900 0.353 0.000 1.171 222 Y CA -0.830 57.462 58.100 0.319 0.000 1.238 222 Y CB 0.055 38.636 38.460 0.201 0.000 1.148 222 Y HN -0.208 nan 8.280 nan 0.000 0.525 223 R N 1.120 121.807 120.500 0.311 0.000 2.308 223 R HA 0.594 4.934 4.340 0.000 0.000 0.305 223 R C 0.238 176.492 176.300 -0.077 0.000 1.053 223 R CA -0.467 55.706 56.100 0.123 0.000 0.957 223 R CB 0.903 31.207 30.300 0.008 0.000 1.022 223 R HN 0.127 nan 8.270 nan 0.000 0.461 224 A N 5.143 127.781 122.820 -0.303 0.000 2.483 224 A HA 0.148 4.468 4.320 0.000 0.000 0.238 224 A C -1.291 175.839 177.584 -0.756 0.000 1.070 224 A CA -1.196 50.261 52.037 -0.966 0.000 0.770 224 A CB -0.009 18.708 19.000 -0.472 0.000 1.008 224 A HN 0.582 nan 8.150 nan 0.000 0.497 225 P HA -0.231 nan 4.420 nan 0.000 0.216 225 P C 1.123 178.251 177.300 -0.287 0.000 1.150 225 P CA 1.663 64.420 63.100 -0.573 0.000 0.837 225 P CB -0.011 31.432 31.700 -0.427 0.000 0.786 226 E N 0.788 120.886 120.200 -0.170 0.000 2.160 226 E HA -0.164 4.187 4.350 0.000 0.000 0.195 226 E C 2.136 178.695 176.600 -0.067 0.000 0.991 226 E CA 1.080 57.477 56.400 -0.004 0.000 0.810 226 E CB -1.321 28.383 29.700 0.007 0.000 0.742 226 E HN 0.302 nan 8.360 nan 0.000 0.466 227 L N 0.477 121.581 121.223 -0.198 0.000 2.072 227 L HA -0.054 4.286 4.340 0.000 0.000 0.205 227 L C 2.827 179.594 176.870 -0.171 0.000 1.079 227 L CA 0.811 55.527 54.840 -0.206 0.000 0.752 227 L CB -0.388 41.508 42.059 -0.272 0.000 0.906 227 L HN 0.040 nan 8.230 nan 0.000 0.436 228 I N -0.768 119.646 120.570 -0.261 0.000 2.286 228 I HA -0.290 3.880 4.170 0.000 0.000 0.248 228 I C 1.787 177.705 176.117 -0.332 0.000 1.115 228 I CA 1.455 62.568 61.300 -0.312 0.000 1.392 228 I CB -0.231 37.495 38.000 -0.457 0.000 1.065 228 I HN 0.127 nan 8.210 nan 0.000 0.418 229 F N 1.000 120.782 119.950 -0.280 0.000 2.804 229 F HA 0.203 4.731 4.527 0.000 0.000 0.303 229 F C 1.815 177.355 175.800 -0.434 0.000 1.154 229 F CA 0.531 58.201 58.000 -0.549 0.000 1.401 229 F CB -0.616 37.998 39.000 -0.642 0.000 1.106 229 F HN 0.195 nan 8.300 nan 0.000 0.568 230 G N 0.272 109.056 108.800 -0.027 0.000 2.143 230 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 230 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 230 G C 0.529 175.487 174.900 0.097 0.000 0.991 230 G CA -0.088 45.047 45.100 0.059 0.000 0.689 230 G HN 0.671 nan 8.290 nan 0.000 0.522 231 A N -0.097 122.776 122.820 0.088 0.000 2.531 231 A HA 0.587 4.907 4.320 0.000 0.000 0.236 231 A C 1.527 179.239 177.584 0.214 0.000 1.062 231 A CA 1.717 53.835 52.037 0.135 0.000 0.760 231 A CB 0.249 19.333 19.000 0.139 0.000 0.995 231 A HN 1.687 nan 8.150 nan 0.000 0.501 232 T N -2.014 112.630 114.554 0.151 0.000 3.040 232 T HA 0.157 4.507 4.350 0.000 0.000 0.266 232 T C 0.124 174.769 174.700 -0.092 0.000 1.005 232 T CA 0.520 62.672 62.100 0.087 0.000 0.906 232 T CB 0.009 68.898 68.868 0.035 0.000 1.082 232 T HN 0.678 nan 8.240 nan 0.000 0.531 233 D N 1.026 121.404 120.400 -0.036 0.000 2.525 233 D HA 0.108 4.748 4.640 0.000 0.000 0.229 233 D C 0.268 176.518 176.300 -0.083 0.000 1.202 233 D CA -0.822 53.119 54.000 -0.098 0.000 0.828 233 D CB -0.973 39.810 40.800 -0.028 0.000 1.008 233 D HN 0.637 nan 8.370 nan 0.000 0.493 234 Y N 0.339 120.631 120.300 -0.014 0.000 2.299 234 Y HA 0.517 5.067 4.550 0.000 0.000 0.335 234 Y C 0.927 176.817 175.900 -0.016 0.000 1.287 234 Y CA -0.915 57.178 58.100 -0.012 0.000 1.424 234 Y CB 0.254 38.704 38.460 -0.016 0.000 1.326 234 Y HN -0.054 nan 8.280 nan 0.000 0.567 235 T N -2.489 112.184 114.554 0.198 0.000 2.819 235 T HA 0.325 4.675 4.350 0.000 0.000 0.271 235 T C 0.758 175.533 174.700 0.126 0.000 0.986 235 T CA -0.369 61.783 62.100 0.087 0.000 0.989 235 T CB 0.883 69.776 68.868 0.042 0.000 1.396 235 T HN 0.615 nan 8.240 nan 0.000 0.597 236 S N 0.679 116.361 115.700 -0.030 0.000 2.481 236 S HA -0.028 4.442 4.470 0.000 0.000 0.231 236 S C 2.185 176.757 174.600 -0.047 0.000 0.996 236 S CA 0.967 59.042 58.200 -0.208 0.000 0.942 236 S CB -0.719 62.062 63.200 -0.698 0.000 0.768 236 S HN 0.867 nan 8.310 nan 0.000 0.520 237 S N 2.381 118.122 115.700 0.068 0.000 2.493 237 S HA -0.121 4.349 4.470 0.000 0.000 0.243 237 S C 1.787 176.518 174.600 0.218 0.000 0.991 237 S CA 0.946 59.246 58.200 0.167 0.000 0.957 237 S CB -1.045 62.248 63.200 0.155 0.000 0.756 237 S HN 0.762 nan 8.310 nan 0.000 0.521 238 I N -0.233 120.443 120.570 0.175 0.000 2.361 238 I HA -0.112 4.058 4.170 0.000 0.000 0.251 238 I C 1.590 177.855 176.117 0.247 0.000 1.133 238 I CA 1.724 63.119 61.300 0.159 0.000 1.413 238 I CB -0.565 37.432 38.000 -0.005 0.000 1.073 238 I HN -0.020 nan 8.210 nan 0.000 0.424 239 D N 1.364 121.919 120.400 0.258 0.000 2.178 239 D HA -0.090 4.550 4.640 0.000 0.000 0.201 239 D C 2.452 178.929 176.300 0.294 0.000 0.980 239 D CA 1.213 55.383 54.000 0.284 0.000 0.842 239 D CB -0.090 40.943 40.800 0.388 0.000 0.948 239 D HN 0.353 nan 8.370 nan 0.000 0.472 240 V N 0.484 120.606 119.914 0.347 0.000 2.488 240 V HA -0.130 3.990 4.120 0.000 0.000 0.246 240 V C 2.117 178.406 176.094 0.325 0.000 1.046 240 V CA 0.833 63.345 62.300 0.354 0.000 1.053 240 V CB -0.326 31.692 31.823 0.325 0.000 0.679 240 V HN 0.377 nan 8.190 nan 0.000 0.458 241 W N 1.283 122.692 121.300 0.182 0.000 2.355 241 W HA -0.200 4.460 4.660 0.000 0.000 0.309 241 W C 2.436 179.074 176.519 0.199 0.000 1.206 241 W CA 2.068 59.520 57.345 0.177 0.000 1.284 241 W CB -0.461 29.087 29.460 0.146 0.000 1.145 241 W HN 0.326 nan 8.180 nan 0.000 0.502 242 S N 1.072 117.028 115.700 0.426 0.000 2.370 242 S HA -0.173 4.297 4.470 0.000 0.000 0.226 242 S C 2.143 176.838 174.600 0.158 0.000 1.033 242 S CA 1.795 60.197 58.200 0.336 0.000 1.011 242 S CB -0.876 62.490 63.200 0.278 0.000 0.852 242 S HN 0.361 nan 8.310 nan 0.000 0.457 243 A N 1.550 124.424 122.820 0.091 0.000 1.902 243 A HA 0.040 4.360 4.320 0.000 0.000 0.217 243 A C 2.350 179.937 177.584 0.005 0.000 1.181 243 A CA 1.755 53.771 52.037 -0.034 0.000 0.623 243 A CB -1.426 17.516 19.000 -0.098 0.000 0.818 243 A HN 0.527 nan 8.150 nan 0.000 0.443 244 G N -1.090 107.728 108.800 0.029 0.000 2.422 244 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 244 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 244 G C 1.523 176.357 174.900 -0.110 0.000 1.146 244 G CA 1.294 46.353 45.100 -0.068 0.000 0.769 244 G HN 0.531 nan 8.290 nan 0.000 0.547 245 C N -0.128 119.123 119.300 -0.081 0.000 2.435 245 C HA 0.055 4.515 4.460 0.000 0.000 0.279 245 C C 3.030 178.100 174.990 0.134 0.000 1.321 245 C CA 0.509 59.531 59.018 0.007 0.000 1.752 245 C CB -0.756 27.108 27.740 0.206 0.000 1.959 245 C HN 0.293 nan 8.230 nan 0.000 0.500 246 V N 0.962 120.960 119.914 0.139 0.000 2.358 246 V HA -0.170 3.950 4.120 0.000 0.000 0.246 246 V C 2.363 178.488 176.094 0.052 0.000 1.047 246 V CA 1.837 64.195 62.300 0.096 0.000 1.035 246 V CB -0.746 31.061 31.823 -0.027 0.000 0.658 246 V HN 0.507 nan 8.190 nan 0.000 0.452 247 L N 1.274 122.504 121.223 0.011 0.000 1.994 247 L HA -0.084 4.256 4.340 0.000 0.000 0.208 247 L C 2.486 179.341 176.870 -0.025 0.000 1.071 247 L CA 2.508 57.340 54.840 -0.014 0.000 0.745 247 L CB -1.156 40.871 42.059 -0.053 0.000 0.892 247 L HN 0.201 nan 8.230 nan 0.000 0.431 248 A N -0.630 122.190 122.820 0.001 0.000 1.892 248 A HA -0.326 3.994 4.320 0.000 0.000 0.218 248 A C 2.351 180.019 177.584 0.140 0.000 1.188 248 A CA 2.089 54.210 52.037 0.141 0.000 0.631 248 A CB -0.922 18.127 19.000 0.083 0.000 0.822 248 A HN 0.682 nan 8.150 nan 0.000 0.447 249 E N -0.274 119.969 120.200 0.071 0.000 2.110 249 E HA -0.144 4.206 4.350 0.000 0.000 0.193 249 E C 1.880 178.527 176.600 0.079 0.000 0.988 249 E CA 1.055 57.501 56.400 0.076 0.000 0.804 249 E CB -0.213 29.567 29.700 0.132 0.000 0.745 249 E HN 0.643 nan 8.360 nan 0.000 0.458 250 L N 0.394 121.658 121.223 0.070 0.000 2.141 250 L HA -0.133 4.207 4.340 0.000 0.000 0.209 250 L C 2.358 179.247 176.870 0.032 0.000 1.094 250 L CA 0.573 55.444 54.840 0.052 0.000 0.763 250 L CB -0.201 41.897 42.059 0.065 0.000 0.908 250 L HN 0.262 nan 8.230 nan 0.000 0.437 251 L N -0.943 120.298 121.223 0.030 0.000 2.131 251 L HA -0.131 4.210 4.340 0.000 0.000 0.206 251 L C 2.271 179.219 176.870 0.130 0.000 1.087 251 L CA 0.842 55.690 54.840 0.014 0.000 0.767 251 L CB -0.177 41.778 42.059 -0.172 0.000 0.917 251 L HN 0.225 nan 8.230 nan 0.000 0.441 252 L N -0.821 120.514 121.223 0.186 0.000 2.307 252 L HA 0.132 4.472 4.340 0.000 0.000 0.211 252 L C 1.574 178.487 176.870 0.071 0.000 1.099 252 L CA 0.782 55.710 54.840 0.147 0.000 0.816 252 L CB -0.208 41.899 42.059 0.080 0.000 0.952 252 L HN 0.470 nan 8.230 nan 0.000 0.455 253 G N 0.125 108.962 108.800 0.061 0.000 2.157 253 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 253 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 253 G C 0.100 175.020 174.900 0.032 0.000 0.979 253 G CA 0.467 45.596 45.100 0.049 0.000 0.650 253 G HN 0.492 nan 8.290 nan 0.000 0.529 254 Q N -1.716 118.096 119.800 0.020 0.000 2.687 254 Q HA 0.635 4.975 4.340 0.000 0.000 0.295 254 Q C -3.396 172.585 176.000 -0.031 0.000 0.920 254 Q CA -2.170 53.633 55.803 -0.000 0.000 0.766 254 Q CB 1.205 29.926 28.738 -0.027 0.000 1.467 254 Q HN 0.084 nan 8.270 nan 0.000 0.415 255 P HA 0.080 nan 4.420 nan 0.000 0.266 255 P C -0.099 177.043 177.300 -0.263 0.000 1.195 255 P CA 0.088 63.088 63.100 -0.168 0.000 0.768 255 P CB 0.592 32.069 31.700 -0.372 0.000 0.838 256 I N 1.663 122.023 120.570 -0.350 0.000 2.584 256 I HA 0.004 4.174 4.170 0.000 0.000 0.255 256 I C -0.014 175.779 176.117 -0.540 0.000 1.145 256 I CA 0.880 61.857 61.300 -0.538 0.000 1.462 256 I CB 0.250 37.779 38.000 -0.785 0.000 1.102 256 I HN 0.106 nan 8.210 nan 0.000 0.433 257 F N 3.077 122.919 119.950 -0.179 0.000 2.530 257 F HA 0.452 4.979 4.527 0.000 0.000 0.318 257 F C -2.251 173.381 175.800 -0.280 0.000 1.356 257 F CA -3.483 54.424 58.000 -0.155 0.000 1.135 257 F CB -0.590 38.404 39.000 -0.008 0.000 1.315 257 F HN -0.052 nan 8.300 nan 0.000 0.549 258 P HA 0.530 nan 4.420 nan 0.000 0.274 258 P C 0.067 177.276 177.300 -0.150 0.000 1.246 258 P CA 0.030 62.760 63.100 -0.616 0.000 0.795 258 P CB 2.028 33.385 31.700 -0.571 0.000 1.006 259 G N 0.321 109.134 108.800 0.022 0.000 2.351 259 G HA2 0.066 4.026 3.960 0.000 0.000 0.296 259 G HA3 0.066 4.026 3.960 0.000 0.000 0.296 259 G C -0.410 174.593 174.900 0.172 0.000 1.685 259 G CA -0.481 44.672 45.100 0.089 0.000 0.936 259 G HN 0.334 nan 8.290 nan 0.000 0.714 260 D N -0.209 120.259 120.400 0.113 0.000 2.348 260 D HA 0.137 4.777 4.640 0.000 0.000 0.211 260 D C 1.570 177.906 176.300 0.060 0.000 0.998 260 D CA 1.394 55.450 54.000 0.095 0.000 0.873 260 D CB 0.646 41.488 40.800 0.069 0.000 0.925 260 D HN 0.669 nan 8.370 nan 0.000 0.524 261 S N -1.921 113.808 115.700 0.049 0.000 2.632 261 S HA 0.559 5.029 4.470 0.000 0.000 0.289 261 S C 1.354 175.963 174.600 0.016 0.000 1.115 261 S CA -0.378 57.840 58.200 0.029 0.000 0.889 261 S CB 1.890 65.103 63.200 0.022 0.000 1.116 261 S HN -0.036 nan 8.310 nan 0.000 0.486 262 G N 0.730 109.527 108.800 -0.004 0.000 2.469 262 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 262 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 262 G C 1.174 176.044 174.900 -0.050 0.000 1.150 262 G CA 1.314 46.387 45.100 -0.045 0.000 0.763 262 G HN 0.809 nan 8.290 nan 0.000 0.561 263 V N 1.416 121.323 119.914 -0.012 0.000 2.287 263 V HA -0.175 3.946 4.120 0.000 0.000 0.248 263 V C 2.481 178.577 176.094 0.004 0.000 1.053 263 V CA 2.209 64.513 62.300 0.007 0.000 1.027 263 V CB -0.561 31.276 31.823 0.024 0.000 0.646 263 V HN 0.242 nan 8.190 nan 0.000 0.447 264 D N -0.342 120.062 120.400 0.007 0.000 2.144 264 D HA -0.140 4.500 4.640 0.000 0.000 0.200 264 D C 2.366 178.665 176.300 -0.002 0.000 0.978 264 D CA 1.092 55.097 54.000 0.009 0.000 0.833 264 D CB -0.234 40.578 40.800 0.020 0.000 0.961 264 D HN 0.531 nan 8.370 nan 0.000 0.470 265 Q N -0.021 119.775 119.800 -0.006 0.000 2.084 265 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 265 Q C 2.423 178.367 176.000 -0.093 0.000 0.978 265 Q CA 0.742 56.535 55.803 -0.017 0.000 0.844 265 Q CB -0.066 28.670 28.738 -0.003 0.000 0.898 265 Q HN 0.286 nan 8.270 nan 0.000 0.426 266 L N -0.299 120.854 121.223 -0.115 0.000 2.083 266 L HA -0.185 4.155 4.340 0.000 0.000 0.209 266 L C 2.298 179.124 176.870 -0.073 0.000 1.083 266 L CA 0.647 55.403 54.840 -0.140 0.000 0.752 266 L CB -0.434 41.550 42.059 -0.125 0.000 0.899 266 L HN 0.116 nan 8.230 nan 0.000 0.433 267 V N -0.360 119.540 119.914 -0.024 0.000 2.287 267 V HA -0.260 3.860 4.120 0.000 0.000 0.248 267 V C 2.559 178.638 176.094 -0.026 0.000 1.053 267 V CA 1.690 63.989 62.300 -0.002 0.000 1.027 267 V CB -0.455 31.375 31.823 0.012 0.000 0.646 267 V HN 0.434 nan 8.190 nan 0.000 0.447 268 E N -0.118 120.067 120.200 -0.025 0.000 2.118 268 E HA -0.183 4.167 4.350 0.000 0.000 0.195 268 E C 2.105 178.690 176.600 -0.025 0.000 0.992 268 E CA 1.379 57.793 56.400 0.024 0.000 0.804 268 E CB -0.356 29.417 29.700 0.121 0.000 0.741 268 E HN 0.598 nan 8.360 nan 0.000 0.458 269 I N 0.627 121.011 120.570 -0.310 0.000 2.179 269 I HA -0.247 3.923 4.170 0.000 0.000 0.242 269 I C 2.409 178.412 176.117 -0.189 0.000 1.088 269 I CA 0.939 61.864 61.300 -0.626 0.000 1.357 269 I CB -0.234 37.388 38.000 -0.630 0.000 1.051 269 I HN 0.019 nan 8.210 nan 0.000 0.409 270 I N 0.531 121.064 120.570 -0.061 0.000 2.361 270 I HA -0.269 3.901 4.170 0.000 0.000 0.251 270 I C 2.376 178.490 176.117 -0.004 0.000 1.133 270 I CA 1.321 62.640 61.300 0.032 0.000 1.413 270 I CB -0.300 37.720 38.000 0.033 0.000 1.073 270 I HN 0.154 nan 8.210 nan 0.000 0.424 271 K N 0.044 120.425 120.400 -0.033 0.000 2.147 271 K HA -0.106 4.214 4.320 0.000 0.000 0.205 271 K C 1.951 178.495 176.600 -0.093 0.000 1.049 271 K CA 1.067 57.318 56.287 -0.059 0.000 0.936 271 K CB 0.093 32.544 32.500 -0.080 0.000 0.722 271 K HN 0.186 nan 8.250 nan 0.000 0.446 272 V N 0.304 120.154 119.914 -0.105 0.000 2.436 272 V HA -0.106 4.014 4.120 0.000 0.000 0.240 272 V C 1.619 177.534 176.094 -0.298 0.000 1.040 272 V CA 1.053 63.203 62.300 -0.250 0.000 1.052 272 V CB -0.070 31.584 31.823 -0.282 0.000 0.707 272 V HN 0.129 nan 8.190 nan 0.000 0.469 273 L N 0.340 121.458 121.223 -0.176 0.000 2.509 273 L HA 0.473 4.814 4.340 0.000 0.000 0.222 273 L C 1.138 178.038 176.870 0.049 0.000 1.123 273 L CA 1.235 56.001 54.840 -0.123 0.000 0.856 273 L CB -1.031 40.855 42.059 -0.287 0.000 0.985 273 L HN 0.496 nan 8.230 nan 0.000 0.456 274 G N -0.979 107.855 108.800 0.057 0.000 2.795 274 G HA2 -0.226 3.734 3.960 0.000 0.000 0.664 274 G HA3 -0.226 3.734 3.960 0.000 0.000 0.664 274 G C -0.117 174.876 174.900 0.154 0.000 1.381 274 G CA -0.497 44.658 45.100 0.091 0.000 0.853 274 G HN 0.002 nan 8.290 nan 0.000 0.545 275 T N 3.661 118.254 114.554 0.065 0.000 2.930 275 T HA 0.475 4.825 4.350 0.000 0.000 0.306 275 T C -1.586 173.041 174.700 -0.121 0.000 1.045 275 T CA 0.378 62.460 62.100 -0.029 0.000 1.134 275 T CB 1.088 69.951 68.868 -0.009 0.000 0.961 275 T HN 0.650 nan 8.240 nan 0.000 0.545 276 P HA 0.189 nan 4.420 nan 0.000 0.279 276 P C 0.306 177.432 177.300 -0.289 0.000 1.239 276 P CA -0.516 62.220 63.100 -0.606 0.000 0.789 276 P CB 0.384 31.398 31.700 -1.144 0.000 0.933 277 T N -0.825 113.632 114.554 -0.163 0.000 2.701 277 T HA 0.264 4.614 4.350 0.000 0.000 0.303 277 T C 1.759 176.402 174.700 -0.096 0.000 1.030 277 T CA 0.292 62.343 62.100 -0.081 0.000 1.010 277 T CB 0.130 68.981 68.868 -0.028 0.000 1.007 277 T HN 0.429 nan 8.240 nan 0.000 0.532 278 R N 0.307 120.777 120.500 -0.049 0.000 2.096 278 R HA 0.076 4.417 4.340 0.000 0.000 0.235 278 R C 2.774 179.044 176.300 -0.051 0.000 1.127 278 R CA 2.464 58.538 56.100 -0.043 0.000 0.968 278 R CB -2.168 28.122 30.300 -0.017 0.000 0.861 278 R HN 1.015 nan 8.270 nan 0.000 0.440 279 E N 0.908 121.087 120.200 -0.036 0.000 2.072 279 E HA -0.228 4.122 4.350 0.000 0.000 0.191 279 E C 2.081 178.660 176.600 -0.035 0.000 0.985 279 E CA 1.380 57.766 56.400 -0.023 0.000 0.801 279 E CB -0.537 29.162 29.700 -0.002 0.000 0.750 279 E HN 0.855 nan 8.360 nan 0.000 0.452 280 Q N -0.770 118.997 119.800 -0.055 0.000 2.119 280 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 280 Q C 2.405 178.323 176.000 -0.137 0.000 0.972 280 Q CA 1.386 57.150 55.803 -0.065 0.000 0.847 280 Q CB -0.194 28.490 28.738 -0.089 0.000 0.903 280 Q HN 0.647 nan 8.270 nan 0.000 0.433 281 I N 0.148 120.598 120.570 -0.200 0.000 2.315 281 I HA -0.284 3.887 4.170 0.000 0.000 0.248 281 I C 2.927 178.937 176.117 -0.178 0.000 1.117 281 I CA 1.328 62.467 61.300 -0.267 0.000 1.404 281 I CB -0.353 37.493 38.000 -0.256 0.000 1.071 281 I HN 0.149 nan 8.210 nan 0.000 0.419 282 R N 0.711 121.152 120.500 -0.098 0.000 2.075 282 R HA -0.135 4.205 4.340 0.000 0.000 0.232 282 R C 2.063 178.340 176.300 -0.038 0.000 1.126 282 R CA 1.788 57.855 56.100 -0.055 0.000 0.963 282 R CB -1.726 28.556 30.300 -0.031 0.000 0.858 282 R HN 0.396 nan 8.270 nan 0.000 0.435 283 E N 0.375 120.558 120.200 -0.028 0.000 2.118 283 E HA -0.154 4.196 4.350 0.000 0.000 0.195 283 E C 2.237 178.839 176.600 0.004 0.000 0.992 283 E CA 1.691 58.092 56.400 0.001 0.000 0.804 283 E CB -0.377 29.337 29.700 0.024 0.000 0.741 283 E HN 0.779 nan 8.360 nan 0.000 0.458 284 M N -0.365 119.219 119.600 -0.026 0.000 2.160 284 M HA 0.077 4.557 4.480 0.000 0.000 0.264 284 M C 0.946 177.227 176.300 -0.031 0.000 1.073 284 M CA 0.895 56.186 55.300 -0.016 0.000 1.142 284 M CB 0.313 32.901 32.600 -0.019 0.000 1.358 284 M HN 0.063 nan 8.290 nan 0.000 0.422 285 N N -0.905 117.731 118.700 -0.106 0.000 2.697 285 N HA 0.170 4.910 4.740 0.000 0.000 0.271 285 N C -2.593 172.899 175.510 -0.030 0.000 1.149 285 N CA -1.070 51.946 53.050 -0.056 0.000 0.939 285 N CB 1.402 39.839 38.487 -0.083 0.000 1.534 285 N HN -0.262 nan 8.380 nan 0.000 0.556 286 P HA -0.076 nan 4.420 nan 0.000 0.216 286 P C 1.079 178.407 177.300 0.047 0.000 1.153 286 P CA 1.942 65.052 63.100 0.018 0.000 0.858 286 P CB 0.016 31.727 31.700 0.019 0.000 0.789 287 N N -2.066 116.697 118.700 0.106 0.000 2.609 287 N HA -0.161 4.579 4.740 0.000 0.000 0.190 287 N C 0.865 176.392 175.510 0.028 0.000 1.157 287 N CA 0.656 53.754 53.050 0.080 0.000 0.918 287 N CB -1.554 36.994 38.487 0.102 0.000 0.978 287 N HN 0.294 nan 8.380 nan 0.000 0.448 288 Y N -0.554 119.692 120.300 -0.091 0.000 2.681 288 Y HA 0.149 4.699 4.550 0.000 0.000 0.267 288 Y C 2.079 177.926 175.900 -0.088 0.000 1.166 288 Y CA -0.407 57.630 58.100 -0.106 0.000 1.209 288 Y CB 0.243 38.580 38.460 -0.204 0.000 1.161 288 Y HN 0.185 nan 8.280 nan 0.000 0.534 289 T N 0.135 114.699 114.554 0.018 0.000 2.653 289 T HA -0.359 3.991 4.350 0.000 0.000 0.267 289 T C 2.004 176.710 174.700 0.010 0.000 1.037 289 T CA 2.425 64.527 62.100 0.004 0.000 1.159 289 T CB -0.134 68.723 68.868 -0.018 0.000 0.859 289 T HN 0.711 nan 8.240 nan 0.000 0.449 290 E N 0.223 120.399 120.200 -0.039 0.000 2.101 290 E HA 0.497 4.847 4.350 0.000 0.000 0.194 290 E C 1.294 177.803 176.600 -0.151 0.000 0.950 290 E CA 0.624 56.981 56.400 -0.071 0.000 0.917 290 E CB -1.123 28.527 29.700 -0.083 0.000 0.963 290 E HN 0.726 nan 8.360 nan 0.000 0.476 294 P HA 0.306 nan 4.420 nan 0.000 0.272 294 P C -1.482 175.886 177.300 0.114 0.000 1.223 294 P CA -0.498 62.676 63.100 0.123 0.000 0.784 294 P CB 0.522 32.278 31.700 0.093 0.000 0.923 295 Q N 1.287 121.131 119.800 0.073 0.000 2.465 295 Q HA 0.370 4.710 4.340 0.000 0.000 0.237 295 Q C -0.727 175.298 176.000 0.042 0.000 1.051 295 Q CA -0.237 55.600 55.803 0.056 0.000 0.874 295 Q CB 0.549 29.314 28.738 0.046 0.000 1.207 295 Q HN 0.286 nan 8.270 nan 0.000 0.508 296 I N 1.948 122.542 120.570 0.040 0.000 2.433 296 I HA 0.354 4.524 4.170 0.000 0.000 0.292 296 I C 0.597 176.733 176.117 0.032 0.000 1.001 296 I CA -0.740 60.578 61.300 0.031 0.000 1.119 296 I CB 0.930 38.945 38.000 0.025 0.000 1.289 296 I HN 0.375 nan 8.210 nan 0.000 0.438 297 K N 3.940 124.358 120.400 0.030 0.000 2.295 297 K HA 0.719 5.039 4.320 0.000 0.000 0.270 297 K C 0.406 177.023 176.600 0.029 0.000 1.011 297 K CA -0.135 56.170 56.287 0.031 0.000 0.953 297 K CB 0.313 32.830 32.500 0.027 0.000 0.956 297 K HN 0.880 nan 8.250 nan 0.000 0.477 298 A N 1.535 124.369 122.820 0.023 0.000 2.540 298 A HA 0.332 4.652 4.320 0.000 0.000 0.239 298 A C 0.079 177.659 177.584 -0.006 0.000 1.061 298 A CA 0.104 52.138 52.037 -0.005 0.000 0.758 298 A CB -0.423 18.571 19.000 -0.009 0.000 0.991 298 A HN 0.931 nan 8.150 nan 0.000 0.502 299 H N 3.712 122.686 119.070 -0.159 0.000 2.742 299 H HA 0.386 4.942 4.556 0.000 0.000 0.302 299 H C -2.094 173.116 175.328 -0.196 0.000 1.069 299 H CA -1.508 54.441 56.048 -0.165 0.000 1.446 299 H CB 0.586 30.230 29.762 -0.196 0.000 1.462 299 H HN 0.433 nan 8.280 nan 0.000 0.499 300 P HA -0.137 nan 4.420 nan 0.000 0.264 300 P C 0.359 177.593 177.300 -0.110 0.000 1.193 300 P CA 0.232 63.226 63.100 -0.178 0.000 0.763 300 P CB 0.587 32.198 31.700 -0.149 0.000 0.810 301 W N 2.140 123.429 121.300 -0.018 0.000 2.325 301 W HA -0.185 4.475 4.660 0.000 0.000 0.299 301 W C 2.297 178.871 176.519 0.091 0.000 1.215 301 W CA 1.773 59.147 57.345 0.048 0.000 1.244 301 W CB -1.156 28.355 29.460 0.084 0.000 1.140 301 W HN 0.316 nan 8.180 nan 0.000 0.523 302 T N 0.017 114.736 114.554 0.275 0.000 2.803 302 T HA -0.230 4.120 4.350 0.000 0.000 0.269 302 T C 1.959 176.742 174.700 0.138 0.000 1.052 302 T CA 2.148 64.367 62.100 0.199 0.000 1.136 302 T CB -0.571 68.358 68.868 0.101 0.000 0.864 302 T HN 0.336 nan 8.240 nan 0.000 0.467 303 K N 0.941 121.352 120.400 0.017 0.000 2.366 303 K HA 0.224 4.544 4.320 0.000 0.000 0.198 303 K C 2.334 178.996 176.600 0.102 0.000 1.044 303 K CA 0.640 56.922 56.287 -0.009 0.000 0.973 303 K CB -0.992 31.328 32.500 -0.301 0.000 0.767 303 K HN 0.370 nan 8.250 nan 0.000 0.475 304 V N 0.318 120.256 119.914 0.041 0.000 2.453 304 V HA 0.085 4.205 4.120 0.000 0.000 0.247 304 V C 0.885 176.758 176.094 -0.368 0.000 1.048 304 V CA 0.737 62.909 62.300 -0.214 0.000 1.049 304 V CB -0.568 30.959 31.823 -0.494 0.000 0.672 304 V HN 0.521 nan 8.190 nan 0.000 0.457 305 F N -0.613 119.388 119.950 0.086 0.000 2.457 305 F HA 0.661 5.189 4.527 0.000 0.000 0.330 305 F C 0.964 176.782 175.800 0.030 0.000 1.069 305 F CA -0.887 57.139 58.000 0.043 0.000 1.009 305 F CB 0.084 39.103 39.000 0.030 0.000 1.276 305 F HN -0.013 nan 8.300 nan 0.000 0.492 306 R N 1.753 122.384 120.500 0.219 0.000 2.802 306 R HA 0.076 4.417 4.340 0.000 0.000 0.264 306 R C -2.022 174.346 176.300 0.114 0.000 0.996 306 R CA -0.447 55.728 56.100 0.124 0.000 1.123 306 R CB -1.799 28.557 30.300 0.093 0.000 0.996 306 R HN 0.579 nan 8.270 nan 0.000 0.444 307 P HA -0.164 nan 4.420 nan 0.000 0.219 307 P C 1.416 178.744 177.300 0.046 0.000 1.150 307 P CA 1.656 64.791 63.100 0.059 0.000 0.814 307 P CB -0.014 31.711 31.700 0.043 0.000 0.787 308 R N 0.331 120.855 120.500 0.040 0.000 2.237 308 R HA 0.023 4.363 4.340 0.000 0.000 0.219 308 R C 1.385 177.693 176.300 0.014 0.000 1.080 308 R CA 1.044 57.159 56.100 0.026 0.000 0.995 308 R CB -2.056 28.259 30.300 0.025 0.000 0.875 308 R HN 0.291 nan 8.270 nan 0.000 0.462 309 T N 2.954 117.517 114.554 0.016 0.000 2.867 309 T HA 0.250 4.601 4.350 0.000 0.000 0.297 309 T C -2.292 172.372 174.700 -0.060 0.000 0.989 309 T CA -0.738 61.340 62.100 -0.037 0.000 1.159 309 T CB 1.264 70.097 68.868 -0.058 0.000 0.928 309 T HN 0.230 nan 8.240 nan 0.000 0.538 310 P HA 0.128 nan 4.420 nan 0.000 0.263 310 P C -1.853 175.392 177.300 -0.092 0.000 1.195 310 P CA -1.257 61.818 63.100 -0.041 0.000 0.762 310 P CB 0.207 31.929 31.700 0.036 0.000 0.799 311 P HA -0.188 nan 4.420 nan 0.000 0.218 311 P C 1.303 178.551 177.300 -0.087 0.000 1.146 311 P CA 1.271 64.335 63.100 -0.060 0.000 0.813 311 P CB 0.221 31.908 31.700 -0.022 0.000 0.778 312 E N -0.633 119.540 120.200 -0.045 0.000 2.107 312 E HA -0.076 4.274 4.350 0.000 0.000 0.191 312 E C 2.063 178.510 176.600 -0.256 0.000 0.982 312 E CA 1.155 57.559 56.400 0.005 0.000 0.809 312 E CB -0.984 28.818 29.700 0.170 0.000 0.756 312 E HN 0.064 nan 8.360 nan 0.000 0.459 313 A N 0.376 122.873 122.820 -0.537 0.000 1.902 313 A HA -0.163 4.157 4.320 0.000 0.000 0.217 313 A C 2.235 179.319 177.584 -0.833 0.000 1.181 313 A CA 1.333 52.677 52.037 -1.155 0.000 0.623 313 A CB -0.633 17.762 19.000 -1.008 0.000 0.818 313 A HN 0.267 nan 8.150 nan 0.000 0.443 314 I N -0.340 119.873 120.570 -0.594 0.000 2.202 314 I HA -0.255 3.915 4.170 0.000 0.000 0.242 314 I C 2.981 178.816 176.117 -0.470 0.000 1.091 314 I CA 1.004 62.007 61.300 -0.496 0.000 1.368 314 I CB -0.373 37.506 38.000 -0.200 0.000 1.058 314 I HN 0.354 nan 8.210 nan 0.000 0.410 315 A N 0.762 123.388 122.820 -0.322 0.000 1.908 315 A HA -0.230 4.091 4.320 0.000 0.000 0.218 315 A C 2.253 179.624 177.584 -0.356 0.000 1.181 315 A CA 1.605 53.500 52.037 -0.236 0.000 0.627 315 A CB -0.788 18.190 19.000 -0.036 0.000 0.818 315 A HN 0.394 nan 8.150 nan 0.000 0.445 316 L N -0.320 120.566 121.223 -0.562 0.000 2.046 316 L HA -0.147 4.193 4.340 0.000 0.000 0.208 316 L C 2.466 178.995 176.870 -0.569 0.000 1.077 316 L CA 2.027 56.390 54.840 -0.794 0.000 0.747 316 L CB -1.058 40.401 42.059 -1.001 0.000 0.896 316 L HN 0.452 nan 8.230 nan 0.000 0.432 317 C N -0.285 118.638 119.300 -0.627 0.000 2.413 317 C HA -0.175 4.285 4.460 0.000 0.000 0.276 317 C C 3.152 177.668 174.990 -0.790 0.000 1.236 317 C CA 1.345 59.972 59.018 -0.650 0.000 1.735 317 C CB -1.274 26.020 27.740 -0.743 0.000 2.031 317 C HN 0.815 nan 8.230 nan 0.000 0.474 318 S N 0.294 115.384 115.700 -1.016 0.000 2.474 318 S HA -0.064 4.407 4.470 0.000 0.000 0.235 318 S C 1.624 176.039 174.600 -0.308 0.000 0.997 318 S CA 0.919 58.588 58.200 -0.886 0.000 0.949 318 S CB -0.334 62.326 63.200 -0.899 0.000 0.766 318 S HN 0.589 nan 8.310 nan 0.000 0.517 319 R N 0.337 120.672 120.500 -0.275 0.000 2.312 319 R HA 0.426 4.766 4.340 0.000 0.000 0.205 319 R C 1.549 177.799 176.300 -0.083 0.000 0.904 319 R CA 0.117 56.144 56.100 -0.121 0.000 1.052 319 R CB -0.420 29.821 30.300 -0.098 0.000 1.014 319 R HN 0.460 nan 8.270 nan 0.000 0.503 320 L N -0.116 121.026 121.223 -0.135 0.000 2.269 320 L HA 0.189 4.529 4.340 0.000 0.000 0.200 320 L C 0.976 177.829 176.870 -0.029 0.000 1.069 320 L CA 0.430 55.239 54.840 -0.052 0.000 0.804 320 L CB 0.013 42.033 42.059 -0.066 0.000 0.987 320 L HN -0.048 nan 8.230 nan 0.000 0.468 321 L N 1.826 122.961 121.223 -0.147 0.000 2.466 321 L HA 0.200 4.540 4.340 0.000 0.000 0.248 321 L C -0.288 176.673 176.870 0.151 0.000 1.240 321 L CA -0.026 54.660 54.840 -0.257 0.000 1.180 321 L CB -0.183 41.713 42.059 -0.271 0.000 1.413 321 L HN 0.160 nan 8.230 nan 0.000 0.406 322 E N -0.019 120.372 120.200 0.319 0.000 2.195 322 E HA 0.148 4.498 4.350 0.000 0.000 0.271 322 E C -0.033 176.778 176.600 0.352 0.000 0.923 322 E CA -0.660 55.905 56.400 0.276 0.000 0.790 322 E CB 1.897 31.724 29.700 0.211 0.000 1.155 322 E HN 0.184 nan 8.360 nan 0.000 0.402 323 Y N 1.147 121.619 120.300 0.287 0.000 2.128 323 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 323 Y C 1.398 177.357 175.900 0.098 0.000 1.154 323 Y CA 1.149 59.335 58.100 0.143 0.000 1.149 323 Y CB -0.258 38.243 38.460 0.069 0.000 0.976 323 Y HN 0.250 nan 8.280 nan 0.000 0.505 324 T N 3.104 117.823 114.554 0.275 0.000 2.738 324 T HA 0.059 4.409 4.350 0.000 0.000 0.293 324 T C -1.667 173.130 174.700 0.161 0.000 0.913 324 T CA -1.096 61.107 62.100 0.172 0.000 1.103 324 T CB 1.049 69.998 68.868 0.135 0.000 0.880 324 T HN 0.053 nan 8.240 nan 0.000 0.526 325 P HA -0.174 nan 4.420 nan 0.000 0.215 325 P C 1.937 179.312 177.300 0.125 0.000 1.157 325 P CA 1.284 64.467 63.100 0.139 0.000 0.874 325 P CB -0.183 31.583 31.700 0.110 0.000 0.790 326 T N -3.056 111.556 114.554 0.098 0.000 2.929 326 T HA -0.036 4.314 4.350 0.000 0.000 0.271 326 T C 1.798 176.549 174.700 0.085 0.000 1.085 326 T CA 1.145 63.294 62.100 0.081 0.000 1.125 326 T CB -1.057 67.848 68.868 0.062 0.000 0.874 326 T HN 0.044 nan 8.240 nan 0.000 0.494 327 A N 1.298 124.178 122.820 0.099 0.000 2.119 327 A HA 0.236 4.556 4.320 0.000 0.000 0.216 327 A C 1.422 179.064 177.584 0.097 0.000 1.152 327 A CA -0.252 51.842 52.037 0.095 0.000 0.708 327 A CB -0.350 18.715 19.000 0.108 0.000 0.805 327 A HN 0.537 nan 8.150 nan 0.000 0.460 328 R N -0.089 120.483 120.500 0.119 0.000 2.590 328 R HA 0.369 4.709 4.340 0.000 0.000 0.274 328 R C -0.429 175.919 176.300 0.079 0.000 1.061 328 R CA -0.405 55.764 56.100 0.114 0.000 1.081 328 R CB 0.363 30.765 30.300 0.170 0.000 0.984 328 R HN 0.336 nan 8.270 nan 0.000 0.448 329 L N 1.929 123.176 121.223 0.041 0.000 2.529 329 L HA -0.039 4.301 4.340 0.000 0.000 0.287 329 L C 1.238 178.127 176.870 0.032 0.000 1.241 329 L CA 0.311 55.158 54.840 0.011 0.000 0.857 329 L CB 0.009 42.033 42.059 -0.057 0.000 1.113 329 L HN 0.776 nan 8.230 nan 0.000 0.504 330 T N -0.642 113.931 114.554 0.032 0.000 2.828 330 T HA 0.205 4.555 4.350 0.000 0.000 0.290 330 T C -1.829 172.876 174.700 0.009 0.000 1.019 330 T CA -1.663 60.478 62.100 0.067 0.000 1.031 330 T CB 1.213 70.122 68.868 0.068 0.000 1.001 330 T HN 0.358 nan 8.240 nan 0.000 0.531 331 P HA -0.067 nan 4.420 nan 0.000 0.215 331 P C 1.694 178.956 177.300 -0.064 0.000 1.157 331 P CA 0.408 63.528 63.100 0.035 0.000 0.868 331 P CB -0.067 31.696 31.700 0.105 0.000 0.788 332 L N 0.120 121.341 121.223 -0.003 0.000 2.017 332 L HA -0.166 4.175 4.340 0.000 0.000 0.208 332 L C 2.096 178.944 176.870 -0.037 0.000 1.073 332 L CA 1.930 56.766 54.840 -0.008 0.000 0.745 332 L CB -1.289 40.775 42.059 0.009 0.000 0.894 332 L HN -0.053 nan 8.230 nan 0.000 0.432 333 E N -0.897 119.282 120.200 -0.034 0.000 2.204 333 E HA -0.193 4.157 4.350 0.000 0.000 0.195 333 E C 2.155 178.739 176.600 -0.026 0.000 0.990 333 E CA 0.948 57.338 56.400 -0.016 0.000 0.821 333 E CB -0.261 29.436 29.700 -0.004 0.000 0.750 333 E HN 0.623 nan 8.360 nan 0.000 0.477 334 A N 0.652 123.361 122.820 -0.185 0.000 1.898 334 A HA -0.179 4.141 4.320 0.000 0.000 0.216 334 A C 2.358 179.936 177.584 -0.009 0.000 1.181 334 A CA 1.026 52.862 52.037 -0.336 0.000 0.620 334 A CB -0.784 17.459 19.000 -1.261 0.000 0.819 334 A HN 0.371 nan 8.150 nan 0.000 0.442 335 C N -0.815 118.430 119.300 -0.092 0.000 2.413 335 C HA 0.017 4.477 4.460 0.000 0.000 0.277 335 C C 3.074 178.240 174.990 0.293 0.000 1.265 335 C CA 0.847 59.854 59.018 -0.018 0.000 1.752 335 C CB -1.342 26.317 27.740 -0.135 0.000 1.998 335 C HN 0.683 nan 8.230 nan 0.000 0.489 336 A N -1.165 121.776 122.820 0.201 0.000 2.235 336 A HA -0.013 4.307 4.320 0.000 0.000 0.208 336 A C 0.980 178.703 177.584 0.232 0.000 1.172 336 A CA 0.315 52.465 52.037 0.189 0.000 0.786 336 A CB -0.779 18.261 19.000 0.067 0.000 0.804 336 A HN 0.794 nan 8.150 nan 0.000 0.479 337 H N 0.271 119.489 119.070 0.247 0.000 2.771 337 H HA 0.126 4.683 4.556 0.000 0.000 0.364 337 H C 1.041 176.465 175.328 0.161 0.000 1.133 337 H CA 0.783 56.930 56.048 0.165 0.000 1.423 337 H CB 1.008 30.850 29.762 0.133 0.000 1.425 337 H HN 0.243 nan 8.280 nan 0.000 0.606 338 S N 3.997 119.489 115.700 -0.348 0.000 2.402 338 S HA -0.212 4.258 4.470 0.000 0.000 0.233 338 S C 1.786 176.426 174.600 0.067 0.000 1.030 338 S CA 1.173 59.302 58.200 -0.118 0.000 1.003 338 S CB -0.381 62.695 63.200 -0.207 0.000 0.813 338 S HN 0.664 nan 8.310 nan 0.000 0.477 339 F N 1.683 121.665 119.950 0.053 0.000 2.236 339 F HA -0.104 4.423 4.527 0.000 0.000 0.302 339 F C 1.090 176.732 175.800 -0.265 0.000 1.073 339 F CA 0.913 58.802 58.000 -0.184 0.000 1.336 339 F CB -0.436 38.306 39.000 -0.430 0.000 1.040 339 F HN 0.150 nan 8.300 nan 0.000 0.507 340 F N 0.045 120.016 119.950 0.036 0.000 2.732 340 F HA 0.103 4.630 4.527 0.000 0.000 0.303 340 F C 1.796 177.547 175.800 -0.081 0.000 1.110 340 F CA -0.203 57.743 58.000 -0.091 0.000 1.355 340 F CB -0.869 38.222 39.000 0.152 0.000 1.081 340 F HN -0.128 nan 8.300 nan 0.000 0.565 341 D N 0.697 121.135 120.400 0.064 0.000 2.123 341 D HA -0.240 4.400 4.640 0.000 0.000 0.196 341 D C 2.176 178.474 176.300 -0.004 0.000 0.992 341 D CA 1.323 55.343 54.000 0.033 0.000 0.833 341 D CB -0.265 40.535 40.800 0.001 0.000 0.954 341 D HN 0.390 nan 8.370 nan 0.000 0.455 342 E N 0.186 120.349 120.200 -0.062 0.000 2.130 342 E HA -0.185 4.165 4.350 0.000 0.000 0.196 342 E C 2.100 178.669 176.600 -0.052 0.000 0.998 342 E CA 0.704 57.058 56.400 -0.077 0.000 0.806 342 E CB -0.097 29.521 29.700 -0.135 0.000 0.738 342 E HN 0.285 nan 8.360 nan 0.000 0.459 343 L N -0.198 120.997 121.223 -0.047 0.000 2.217 343 L HA -0.067 4.273 4.340 0.000 0.000 0.211 343 L C 2.373 179.323 176.870 0.134 0.000 1.107 343 L CA 0.719 55.529 54.840 -0.050 0.000 0.783 343 L CB -0.216 41.717 42.059 -0.210 0.000 0.919 343 L HN 0.025 nan 8.230 nan 0.000 0.442 344 R N -0.374 120.217 120.500 0.151 0.000 2.313 344 R HA 0.005 4.345 4.340 0.000 0.000 0.199 344 R C 0.331 176.720 176.300 0.148 0.000 0.958 344 R CA -0.090 56.126 56.100 0.193 0.000 1.047 344 R CB -0.116 30.239 30.300 0.091 0.000 0.955 344 R HN 0.214 nan 8.270 nan 0.000 0.481 345 D N 1.401 121.838 120.400 0.061 0.000 2.348 345 D HA 0.022 4.662 4.640 0.000 0.000 0.253 345 D C -1.478 174.738 176.300 -0.138 0.000 1.161 345 D CA -1.900 52.079 54.000 -0.035 0.000 0.876 345 D CB 1.588 42.356 40.800 -0.053 0.000 1.160 345 D HN -0.046 nan 8.370 nan 0.000 0.459 346 P HA -0.090 nan 4.420 nan 0.000 0.222 346 P C 0.110 177.243 177.300 -0.277 0.000 1.147 346 P CA 1.024 63.739 63.100 -0.641 0.000 0.790 346 P CB 0.240 31.550 31.700 -0.649 0.000 0.780 347 N N -1.012 117.585 118.700 -0.171 0.000 2.280 347 N HA 0.071 4.811 4.740 0.000 0.000 0.192 347 N C 0.212 175.673 175.510 -0.082 0.000 1.109 347 N CA -0.251 52.734 53.050 -0.108 0.000 0.855 347 N CB 0.254 38.687 38.487 -0.089 0.000 0.974 347 N HN -0.058 nan 8.380 nan 0.000 0.482 348 V N 1.697 121.564 119.914 -0.078 0.000 2.673 348 V HA 0.025 4.145 4.120 0.000 0.000 0.303 348 V C -0.305 175.749 176.094 -0.066 0.000 1.046 348 V CA 0.463 62.719 62.300 -0.073 0.000 1.126 348 V CB 0.406 32.191 31.823 -0.063 0.000 0.934 348 V HN 0.129 nan 8.190 nan 0.000 0.487 349 K N 5.694 126.047 120.400 -0.079 0.000 2.482 349 K HA 0.515 4.835 4.320 0.000 0.000 0.257 349 K C -1.018 175.522 176.600 -0.101 0.000 0.969 349 K CA -0.818 55.426 56.287 -0.071 0.000 0.842 349 K CB 2.194 34.662 32.500 -0.053 0.000 1.359 349 K HN 0.565 nan 8.250 nan 0.000 0.441 350 L N 2.176 123.347 121.223 -0.086 0.000 2.452 350 L HA 0.099 4.439 4.340 0.000 0.000 0.267 350 L C -1.296 175.529 176.870 -0.074 0.000 1.188 350 L CA -1.496 53.280 54.840 -0.107 0.000 0.821 350 L CB 0.114 42.153 42.059 -0.034 0.000 1.102 350 L HN 0.336 nan 8.230 nan 0.000 0.470 351 P HA -0.169 nan 4.420 nan 0.000 0.217 351 P C 0.796 178.117 177.300 0.034 0.000 1.148 351 P CA 1.164 64.259 63.100 -0.008 0.000 0.828 351 P CB -0.068 31.668 31.700 0.060 0.000 0.783 352 N N -1.108 117.627 118.700 0.059 0.000 2.521 352 N HA -0.001 4.739 4.740 0.000 0.000 0.188 352 N C 1.310 176.835 175.510 0.025 0.000 1.146 352 N CA 1.164 54.244 53.050 0.051 0.000 0.893 352 N CB -0.954 37.574 38.487 0.068 0.000 0.975 352 N HN 0.239 nan 8.380 nan 0.000 0.451 353 G N -0.184 108.621 108.800 0.009 0.000 2.258 353 G HA2 -0.317 3.643 3.960 0.000 0.000 0.233 353 G HA3 -0.317 3.643 3.960 0.000 0.000 0.233 353 G C 0.218 175.115 174.900 -0.004 0.000 1.006 353 G CA 0.064 45.163 45.100 -0.001 0.000 0.620 353 G HN 0.514 nan 8.290 nan 0.000 0.511 354 R N 1.383 121.885 120.500 0.003 0.000 2.784 354 R HA 0.379 4.719 4.340 0.000 0.000 0.266 354 R C 0.028 176.321 176.300 -0.010 0.000 1.044 354 R CA -0.102 55.998 56.100 0.001 0.000 1.151 354 R CB 0.292 30.598 30.300 0.010 0.000 1.037 354 R HN 0.275 nan 8.270 nan 0.000 0.478 355 D N 1.053 121.448 120.400 -0.009 0.000 2.378 355 D HA -0.014 4.627 4.640 0.000 0.000 0.238 355 D C 0.184 176.470 176.300 -0.022 0.000 1.180 355 D CA 0.337 54.329 54.000 -0.013 0.000 0.895 355 D CB 0.663 41.462 40.800 -0.002 0.000 1.192 355 D HN 0.518 nan 8.370 nan 0.000 0.438 356 T N -0.603 113.930 114.554 -0.035 0.000 2.903 356 T HA 0.271 4.621 4.350 0.000 0.000 0.314 356 T C -1.952 172.710 174.700 -0.063 0.000 1.078 356 T CA -1.213 60.852 62.100 -0.060 0.000 1.114 356 T CB 0.630 69.444 68.868 -0.091 0.000 0.987 356 T HN 0.187 nan 8.240 nan 0.000 0.548 357 P HA 0.341 nan 4.420 nan 0.000 0.286 357 P C -0.381 176.832 177.300 -0.145 0.000 1.293 357 P CA -0.700 62.351 63.100 -0.082 0.000 0.770 357 P CB 0.062 31.726 31.700 -0.059 0.000 1.206 358 A N 0.470 123.201 122.820 -0.148 0.000 2.553 358 A HA 0.095 4.415 4.320 0.000 0.000 0.258 358 A C 0.992 178.386 177.584 -0.316 0.000 1.069 358 A CA 0.346 52.260 52.037 -0.205 0.000 0.767 358 A CB -1.222 17.667 19.000 -0.185 0.000 0.997 358 A HN 0.538 nan 8.150 nan 0.000 0.512 359 L N 1.443 122.336 121.223 -0.549 0.000 2.840 359 L HA 0.235 4.575 4.340 0.000 0.000 0.249 359 L C 0.247 176.702 176.870 -0.690 0.000 1.119 359 L CA 0.292 54.677 54.840 -0.758 0.000 0.930 359 L CB 0.266 41.556 42.059 -1.281 0.000 1.295 359 L HN 0.758 nan 8.230 nan 0.000 0.534 360 F N -0.892 119.037 119.950 -0.035 0.000 2.798 360 F HA 0.180 4.707 4.527 0.000 0.000 0.328 360 F C 1.041 176.867 175.800 0.043 0.000 1.098 360 F CA -0.987 57.076 58.000 0.105 0.000 1.172 360 F CB -0.187 38.879 39.000 0.110 0.000 1.072 360 F HN 0.057 nan 8.300 nan 0.000 0.555 361 N N 1.269 119.934 118.700 -0.058 0.000 3.210 361 N HA -0.039 4.701 4.740 0.000 0.000 0.314 361 N C -0.539 174.901 175.510 -0.118 0.000 1.291 361 N CA -0.067 52.952 53.050 -0.052 0.000 1.202 361 N CB -1.171 37.246 38.487 -0.117 0.000 1.475 361 N HN 0.017 nan 8.380 nan 0.000 0.554 362 F N 1.005 120.996 119.950 0.068 0.000 2.529 362 F HA 0.093 4.620 4.527 0.000 0.000 0.365 362 F C 1.809 177.645 175.800 0.059 0.000 1.102 362 F CA -0.130 57.914 58.000 0.072 0.000 1.271 362 F CB 0.508 39.563 39.000 0.092 0.000 1.120 362 F HN 0.116 nan 8.300 nan 0.000 0.579 363 T N -1.380 113.321 114.554 0.246 0.000 2.912 363 T HA 0.245 4.595 4.350 0.000 0.000 0.280 363 T C 1.084 175.894 174.700 0.183 0.000 0.989 363 T CA -0.617 61.593 62.100 0.182 0.000 0.995 363 T CB 1.343 70.310 68.868 0.164 0.000 1.077 363 T HN 0.549 nan 8.240 nan 0.000 0.531 364 T N 0.505 115.130 114.554 0.118 0.000 2.746 364 T HA -0.147 4.203 4.350 0.000 0.000 0.267 364 T C 1.975 176.711 174.700 0.060 0.000 1.039 364 T CA 1.675 63.820 62.100 0.075 0.000 1.142 364 T CB -0.480 68.414 68.868 0.045 0.000 0.866 364 T HN 0.704 nan 8.240 nan 0.000 0.444 365 Q N 1.483 121.318 119.800 0.058 0.000 2.045 365 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 365 Q C 2.138 178.161 176.000 0.037 0.000 0.991 365 Q CA 2.083 57.876 55.803 -0.017 0.000 0.851 365 Q CB -0.459 28.269 28.738 -0.016 0.000 0.911 365 Q HN 0.635 nan 8.270 nan 0.000 0.418 366 E N -0.890 119.433 120.200 0.205 0.000 2.118 366 E HA -0.159 4.191 4.350 0.000 0.000 0.195 366 E C 1.602 178.324 176.600 0.202 0.000 0.992 366 E CA 1.149 57.721 56.400 0.287 0.000 0.804 366 E CB -0.083 29.881 29.700 0.440 0.000 0.741 366 E HN 0.423 nan 8.360 nan 0.000 0.458 367 L N 0.336 121.648 121.223 0.149 0.000 2.558 367 L HA -0.004 4.336 4.340 0.000 0.000 0.225 367 L C 2.323 179.203 176.870 0.018 0.000 1.128 367 L CA 0.400 55.274 54.840 0.058 0.000 0.868 367 L CB -0.013 42.057 42.059 0.019 0.000 1.006 367 L HN 0.148 nan 8.230 nan 0.000 0.454 368 S N -0.631 115.076 115.700 0.012 0.000 2.419 368 S HA -0.217 4.254 4.470 0.000 0.000 0.235 368 S C 2.151 176.743 174.600 -0.013 0.000 1.019 368 S CA 1.338 59.529 58.200 -0.015 0.000 0.982 368 S CB -0.571 62.600 63.200 -0.048 0.000 0.789 368 S HN 0.551 nan 8.310 nan 0.000 0.490 369 S N 1.245 116.944 115.700 -0.002 0.000 2.474 369 S HA 0.036 4.506 4.470 0.000 0.000 0.235 369 S C 0.755 175.355 174.600 0.001 0.000 0.997 369 S CA 0.734 58.938 58.200 0.006 0.000 0.949 369 S CB -0.458 62.758 63.200 0.028 0.000 0.766 369 S HN 0.566 nan 8.310 nan 0.000 0.517 370 N N 0.424 119.119 118.700 -0.008 0.000 3.211 370 N HA 0.262 5.002 4.740 0.000 0.000 0.183 370 N C -2.901 172.588 175.510 -0.034 0.000 1.447 370 N CA -1.108 51.931 53.050 -0.018 0.000 0.840 370 N CB 0.885 39.363 38.487 -0.015 0.000 1.611 370 N HN -0.079 nan 8.380 nan 0.000 0.610 371 P HA -0.054 nan 4.420 nan 0.000 0.216 371 P C -1.410 175.860 177.300 -0.050 0.000 1.153 371 P CA 1.209 64.286 63.100 -0.038 0.000 0.858 371 P CB -0.428 31.258 31.700 -0.023 0.000 0.789 372 P HA -0.115 nan 4.420 nan 0.000 0.220 372 P C 1.365 178.629 177.300 -0.059 0.000 1.144 372 P CA 1.075 64.149 63.100 -0.043 0.000 0.800 372 P CB -0.636 31.045 31.700 -0.031 0.000 0.772 373 L N -1.378 119.801 121.223 -0.073 0.000 2.456 373 L HA -0.095 4.245 4.340 0.000 0.000 0.224 373 L C 2.333 179.118 176.870 -0.141 0.000 1.148 373 L CA 0.699 55.483 54.840 -0.093 0.000 0.825 373 L CB -0.938 41.063 42.059 -0.096 0.000 0.937 373 L HN -0.022 nan 8.230 nan 0.000 0.450 374 A N 0.585 123.317 122.820 -0.148 0.000 1.986 374 A HA -0.260 4.060 4.320 0.000 0.000 0.220 374 A C 2.429 179.939 177.584 -0.124 0.000 1.171 374 A CA 2.397 54.334 52.037 -0.167 0.000 0.640 374 A CB -0.852 18.085 19.000 -0.105 0.000 0.811 374 A HN 0.536 nan 8.150 nan 0.000 0.451 375 T N -2.479 112.021 114.554 -0.090 0.000 3.035 375 T HA 0.089 4.439 4.350 0.000 0.000 0.268 375 T C 1.665 176.321 174.700 -0.073 0.000 1.109 375 T CA 1.274 63.330 62.100 -0.073 0.000 1.119 375 T CB -0.350 68.485 68.868 -0.054 0.000 0.900 375 T HN 0.392 nan 8.240 nan 0.000 0.503 376 I N 0.092 120.620 120.570 -0.071 0.000 2.556 376 I HA 0.160 4.331 4.170 0.000 0.000 0.251 376 I C 2.358 178.451 176.117 -0.039 0.000 1.105 376 I CA 0.471 61.744 61.300 -0.045 0.000 1.436 376 I CB -0.127 37.861 38.000 -0.020 0.000 1.139 376 I HN 0.131 nan 8.210 nan 0.000 0.438 377 L N 0.777 121.952 121.223 -0.080 0.000 2.141 377 L HA -0.047 4.293 4.340 0.000 0.000 0.209 377 L C 0.772 177.679 176.870 0.062 0.000 1.094 377 L CA 1.057 55.869 54.840 -0.046 0.000 0.763 377 L CB -0.032 41.743 42.059 -0.472 0.000 0.908 377 L HN 0.158 nan 8.230 nan 0.000 0.437 378 I N 1.593 122.119 120.570 -0.073 0.000 2.388 378 I HA 0.218 4.388 4.170 0.000 0.000 0.281 378 I C -2.094 173.851 176.117 -0.287 0.000 1.046 378 I CA -1.889 59.335 61.300 -0.127 0.000 1.187 378 I CB 1.013 38.996 38.000 -0.027 0.000 1.351 378 I HN -0.130 nan 8.210 nan 0.000 0.472 379 P HA 0.240 nan 4.420 nan 0.000 0.274 379 P C -2.248 174.827 177.300 -0.375 0.000 1.237 379 P CA -1.464 61.395 63.100 -0.402 0.000 0.793 379 P CB 0.369 31.797 31.700 -0.454 0.000 0.977 380 P HA -0.215 nan 4.420 nan 0.000 0.216 380 P C 1.510 178.742 177.300 -0.114 0.000 1.154 380 P CA 1.783 64.821 63.100 -0.103 0.000 0.865 380 P CB -0.593 31.091 31.700 -0.026 0.000 0.789 381 H N -1.339 117.660 119.070 -0.119 0.000 2.547 381 H HA 0.281 4.837 4.556 0.000 0.000 0.272 381 H C 0.494 175.771 175.328 -0.085 0.000 0.989 381 H CA 0.324 56.319 56.048 -0.087 0.000 1.214 381 H CB -0.560 29.158 29.762 -0.074 0.000 1.389 381 H HN -0.045 nan 8.280 nan 0.000 0.577 382 A N 1.666 124.044 122.820 -0.737 0.000 2.354 382 A HA 0.399 4.719 4.320 0.000 0.000 0.269 382 A C 0.498 177.991 177.584 -0.152 0.000 1.109 382 A CA -0.380 51.378 52.037 -0.465 0.000 0.800 382 A CB 0.295 18.893 19.000 -0.670 0.000 1.045 382 A HN 0.496 nan 8.150 nan 0.000 0.489 383 R N -0.282 120.204 120.500 -0.023 0.000 3.762 383 R HA -0.143 4.197 4.340 0.000 0.000 0.328 383 R C -0.414 175.887 176.300 0.002 0.000 1.164 383 R CA 0.887 56.994 56.100 0.012 0.000 0.861 383 R CB -2.777 27.537 30.300 0.023 0.000 1.408 383 R HN 0.750 nan 8.270 nan 0.000 0.502 384 I N 0.000 120.571 120.570 0.001 0.000 2.984 384 I HA 0.000 4.170 4.170 0.000 0.000 0.288 384 I CA 0.000 61.302 61.300 0.004 0.000 1.566 384 I CB 0.000 38.002 38.000 0.004 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494