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 1nf3_1_B DATA FIRST_RESID -5 DATA SEQUENCE GAMGIXXQTI KCVVVGDGAV GKTCLLISYT TNKFPSEYVP TVFDNYAVTV DATA SEQUENCE MIGGEPYTLG LFDTAGLEDY DRLRPLSYPQ TDVFLVCFSV VSPSSFENVK DATA SEQUENCE EKWVPEITHH cPKTPFLLVG TQIDLRDDPS TIEKLAKNKQ KPITPETAEK DATA SEQUENCE LARDLKAVKY VECSALTQKG LKNVFDEAIL AALEPPEPKK SRRcVL 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -5 G C 0.000 174.905 174.900 0.008 0.000 0.946 -5 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -4 A N -0.937 121.887 122.820 0.006 0.000 2.019 -4 A HA 0.414 4.734 4.320 -0.000 0.000 0.219 -4 A C 1.149 178.736 177.584 0.005 0.000 1.164 -4 A CA 1.570 53.610 52.037 0.005 0.000 0.644 -4 A CB -0.326 18.675 19.000 0.002 0.000 0.805 -4 A HN 0.586 nan 8.150 nan 0.000 0.449 -3 M N -2.877 116.726 119.600 0.005 0.000 2.667 -3 M HA 0.587 5.067 4.480 -0.000 0.000 0.286 -3 M C -0.190 176.110 176.300 -0.001 0.000 1.270 -3 M CA -0.129 55.170 55.300 -0.001 0.000 0.826 -3 M CB 2.628 35.223 32.600 -0.009 0.000 1.743 -3 M HN 0.143 nan 8.290 nan 0.000 0.460 -2 G N 0.873 109.660 108.800 -0.021 0.000 2.706 -2 G HA2 0.717 4.677 3.960 -0.000 0.000 0.297 -2 G HA3 0.717 4.677 3.960 -0.000 0.000 0.297 -2 G C -1.118 173.703 174.900 -0.132 0.000 1.403 -2 G CA -0.859 44.213 45.100 -0.047 0.000 0.954 -2 G HN 0.892 nan 8.290 nan 0.000 0.500 3 T N 4.020 118.580 114.554 0.010 0.000 2.771 3 T HA 0.690 5.040 4.350 -0.000 0.000 0.281 3 T C -0.314 174.445 174.700 0.097 0.000 0.982 3 T CA -0.304 61.839 62.100 0.071 0.000 0.978 3 T CB 0.249 69.150 68.868 0.055 0.000 0.930 3 T HN 0.449 nan 8.240 nan 0.000 0.447 4 I N 3.389 124.038 120.570 0.132 0.000 2.362 4 I HA 0.386 4.555 4.170 -0.000 0.000 0.289 4 I C 0.174 176.341 176.117 0.084 0.000 0.994 4 I CA -0.810 60.553 61.300 0.105 0.000 1.158 4 I CB 1.576 39.652 38.000 0.128 0.000 1.315 4 I HN 0.344 nan 8.210 nan 0.000 0.451 5 K N 6.365 126.773 120.400 0.013 0.000 2.234 5 K HA 0.429 4.749 4.320 -0.000 0.000 0.277 5 K C -1.225 175.313 176.600 -0.103 0.000 1.038 5 K CA -0.384 55.877 56.287 -0.043 0.000 0.888 5 K CB 1.310 33.691 32.500 -0.199 0.000 1.091 5 K HN 0.690 nan 8.250 nan 0.000 0.467 6 C N 5.449 124.750 119.300 0.002 0.000 2.319 6 C HA 0.595 5.055 4.460 -0.000 0.000 0.323 6 C C -0.839 174.170 174.990 0.031 0.000 1.277 6 C CA -0.458 58.555 59.018 -0.008 0.000 1.517 6 C CB 0.262 28.072 27.740 0.116 0.000 2.206 6 C HN 0.634 nan 8.230 nan 0.000 0.486 7 V N 6.697 126.548 119.914 -0.105 0.000 2.513 7 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 7 V C -0.282 175.908 176.094 0.159 0.000 1.035 7 V CA -0.411 61.911 62.300 0.036 0.000 0.889 7 V CB 1.893 33.704 31.823 -0.021 0.000 0.988 7 V HN 0.705 nan 8.190 nan 0.000 0.440 8 V N 5.626 125.637 119.914 0.163 0.000 2.409 8 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 8 V C -0.143 175.978 176.094 0.045 0.000 1.020 8 V CA -0.474 61.889 62.300 0.105 0.000 0.848 8 V CB 1.665 33.534 31.823 0.076 0.000 0.990 8 V HN 0.760 nan 8.190 nan 0.000 0.430 9 V N 2.030 121.925 119.914 -0.031 0.000 3.126 9 V HA 1.169 5.289 4.120 -0.000 0.000 0.314 9 V C 0.044 175.748 176.094 -0.651 0.000 1.138 9 V CA -0.075 62.053 62.300 -0.287 0.000 1.034 9 V CB 1.720 33.476 31.823 -0.112 0.000 1.075 9 V HN 1.506 nan 8.190 nan 0.000 0.442 10 G N 0.578 108.499 108.800 -1.466 0.000 2.353 10 G HA2 0.291 4.251 3.960 -0.000 0.000 0.308 10 G HA3 0.291 4.251 3.960 -0.000 0.000 0.308 10 G C -1.623 172.705 174.900 -0.953 0.000 1.418 10 G CA -0.613 43.620 45.100 -1.445 0.000 0.966 10 G HN 0.953 nan 8.290 nan 0.000 0.638 11 D N -0.054 120.225 120.400 -0.201 0.000 2.443 11 D HA 0.424 5.064 4.640 -0.000 0.000 0.234 11 D C 1.363 177.723 176.300 0.101 0.000 1.172 11 D CA 1.383 55.522 54.000 0.232 0.000 0.878 11 D CB 0.631 41.614 40.800 0.305 0.000 1.204 11 D HN 0.801 nan 8.370 nan 0.000 0.453 12 G N 0.078 108.990 108.800 0.186 0.000 2.432 12 G HA2 0.349 4.308 3.960 -0.000 0.000 0.239 12 G HA3 0.349 4.308 3.960 -0.000 0.000 0.239 12 G C 0.782 175.706 174.900 0.039 0.000 1.291 12 G CA 0.193 45.385 45.100 0.153 0.000 0.863 12 G HN 0.920 nan 8.290 nan 0.000 0.560 13 A N 0.128 122.877 122.820 -0.118 0.000 3.153 13 A HA -0.228 4.092 4.320 -0.000 0.000 0.265 13 A C 1.940 179.411 177.584 -0.189 0.000 1.212 13 A CA 2.205 54.024 52.037 -0.363 0.000 1.018 13 A CB -2.249 16.536 19.000 -0.358 0.000 1.130 13 A HN 2.206 nan 8.150 nan 0.000 0.873 14 V N -3.584 116.274 119.914 -0.093 0.000 2.970 14 V HA 0.450 4.570 4.120 -0.000 0.000 0.260 14 V C 1.930 177.978 176.094 -0.077 0.000 1.100 14 V CA 1.662 63.928 62.300 -0.056 0.000 1.122 14 V CB -0.400 31.407 31.823 -0.027 0.000 0.721 14 V HN 2.521 nan 8.190 nan 0.000 0.483 15 G N -0.100 108.641 108.800 -0.098 0.000 2.145 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.145 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.145 15 G C 0.521 175.394 174.900 -0.045 0.000 1.017 15 G CA 0.229 45.287 45.100 -0.069 0.000 0.682 15 G HN 0.456 nan 8.290 nan 0.000 0.504 16 K N -0.229 120.142 120.400 -0.048 0.000 2.009 16 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 16 K C 2.531 179.143 176.600 0.021 0.000 1.049 16 K CA 1.984 58.261 56.287 -0.017 0.000 0.929 16 K CB -0.314 32.168 32.500 -0.030 0.000 0.714 16 K HN 0.301 nan 8.250 nan 0.000 0.440 17 T N 0.920 115.482 114.554 0.012 0.000 2.777 17 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 17 T C 2.177 176.851 174.700 -0.044 0.000 1.040 17 T CA 1.134 63.243 62.100 0.015 0.000 1.141 17 T CB -0.372 68.518 68.868 0.036 0.000 0.868 17 T HN 0.296 nan 8.240 nan 0.000 0.444 18 C N 1.008 120.247 119.300 -0.102 0.000 2.429 18 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 18 C C 2.658 177.651 174.990 0.005 0.000 1.262 18 C CA 0.311 59.219 59.018 -0.184 0.000 1.733 18 C CB -1.382 26.145 27.740 -0.355 0.000 2.010 18 C HN 0.571 nan 8.230 nan 0.000 0.483 19 L N 0.645 121.908 121.223 0.067 0.000 1.990 19 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 19 L C 2.348 179.346 176.870 0.212 0.000 1.072 19 L CA 2.027 56.961 54.840 0.157 0.000 0.755 19 L CB -0.518 41.616 42.059 0.124 0.000 0.889 19 L HN 0.308 nan 8.230 nan 0.000 0.432 20 L N -0.792 120.525 121.223 0.158 0.000 2.027 20 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 20 L C 2.553 179.380 176.870 -0.072 0.000 1.074 20 L CA 1.551 56.444 54.840 0.090 0.000 0.745 20 L CB -0.489 41.614 42.059 0.074 0.000 0.898 20 L HN 0.305 nan 8.230 nan 0.000 0.433 21 I N -1.063 119.438 120.570 -0.116 0.000 2.315 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 21 I C 2.830 178.893 176.117 -0.090 0.000 1.117 21 I CA 1.173 62.365 61.300 -0.180 0.000 1.404 21 I CB -0.184 37.704 38.000 -0.186 0.000 1.071 21 I HN 0.244 nan 8.210 nan 0.000 0.419 22 S N 0.344 116.052 115.700 0.014 0.000 2.356 22 S HA -0.269 4.201 4.470 -0.000 0.000 0.223 22 S C 2.202 176.829 174.600 0.045 0.000 1.032 22 S CA 1.406 59.659 58.200 0.088 0.000 1.005 22 S CB -0.431 62.899 63.200 0.217 0.000 0.867 22 S HN 0.500 nan 8.310 nan 0.000 0.449 23 Y N 2.605 122.846 120.300 -0.099 0.000 2.145 23 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 23 Y C 2.714 178.457 175.900 -0.263 0.000 1.145 23 Y CA 2.466 60.440 58.100 -0.211 0.000 1.148 23 Y CB -1.125 37.036 38.460 -0.498 0.000 0.981 23 Y HN 0.492 nan 8.280 nan 0.000 0.507 24 T N -3.864 110.440 114.554 -0.417 0.000 2.942 24 T HA -0.065 4.284 4.350 -0.000 0.000 0.265 24 T C 1.441 175.946 174.700 -0.326 0.000 1.062 24 T CA 1.441 63.254 62.100 -0.479 0.000 1.139 24 T CB -0.761 67.898 68.868 -0.348 0.000 0.883 24 T HN 0.492 nan 8.240 nan 0.000 0.468 25 T N -1.967 112.449 114.554 -0.230 0.000 3.058 25 T HA 0.295 4.645 4.350 -0.000 0.000 0.278 25 T C 0.540 175.175 174.700 -0.107 0.000 0.974 25 T CA -0.026 61.977 62.100 -0.161 0.000 0.893 25 T CB -0.760 68.024 68.868 -0.141 0.000 1.138 25 T HN 0.509 nan 8.240 nan 0.000 0.529 26 N N 0.904 119.547 118.700 -0.094 0.000 2.741 26 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 26 N C -0.773 174.741 175.510 0.006 0.000 1.112 26 N CA 0.603 53.631 53.050 -0.037 0.000 0.750 26 N CB -0.767 37.691 38.487 -0.049 0.000 1.119 26 N HN 0.573 nan 8.380 nan 0.000 0.561 27 K N 0.278 120.683 120.400 0.008 0.000 2.156 27 K HA 0.500 4.820 4.320 -0.000 0.000 0.250 27 K C -1.017 175.651 176.600 0.114 0.000 0.955 27 K CA -0.548 55.765 56.287 0.044 0.000 0.855 27 K CB 1.396 33.892 32.500 -0.006 0.000 1.101 27 K HN 0.021 nan 8.250 nan 0.000 0.434 28 F N 3.238 123.175 119.950 -0.022 0.000 2.434 28 F HA 0.346 4.872 4.527 -0.000 0.000 0.355 28 F C -2.208 173.592 175.800 -0.001 0.000 1.115 28 F CA -2.292 55.702 58.000 -0.010 0.000 1.010 28 F CB 1.008 40.004 39.000 -0.006 0.000 1.234 28 F HN 0.332 nan 8.300 nan 0.000 0.439 29 P HA 0.133 nan 4.420 nan 0.000 0.266 29 P C 0.172 177.366 177.300 -0.178 0.000 1.195 29 P CA 0.121 63.093 63.100 -0.213 0.000 0.768 29 P CB 1.062 32.628 31.700 -0.224 0.000 0.838 30 S N 0.644 116.339 115.700 -0.007 0.000 2.387 30 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 30 S C 0.724 175.357 174.600 0.055 0.000 1.041 30 S CA 0.057 58.300 58.200 0.072 0.000 0.959 30 S CB -0.503 62.747 63.200 0.082 0.000 0.843 30 S HN 0.565 nan 8.310 nan 0.000 0.488 31 E N 1.158 121.382 120.200 0.039 0.000 2.338 31 E HA 0.211 4.561 4.350 -0.000 0.000 0.272 31 E C -1.033 175.627 176.600 0.100 0.000 1.029 31 E CA -0.760 55.676 56.400 0.061 0.000 0.872 31 E CB 0.326 30.046 29.700 0.033 0.000 1.015 31 E HN 0.422 nan 8.360 nan 0.000 0.417 32 Y N 5.066 125.360 120.300 -0.010 0.000 2.383 32 Y HA 0.461 5.011 4.550 -0.000 0.000 0.344 32 Y C -1.426 174.478 175.900 0.007 0.000 0.986 32 Y CA -1.235 56.859 58.100 -0.010 0.000 1.175 32 Y CB 0.619 39.083 38.460 0.008 0.000 1.152 32 Y HN 0.305 nan 8.280 nan 0.000 0.511 33 V N 9.489 129.349 119.914 -0.091 0.000 2.409 33 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 33 V C -2.175 173.807 176.094 -0.187 0.000 1.017 33 V CA -1.992 60.162 62.300 -0.243 0.000 0.841 33 V CB 1.368 33.149 31.823 -0.071 0.000 1.003 33 V HN 0.738 nan 8.190 nan 0.000 0.426 34 P HA 0.097 nan 4.420 nan 0.000 0.264 34 P C 0.058 177.408 177.300 0.083 0.000 1.183 34 P CA 0.448 63.557 63.100 0.015 0.000 0.763 34 P CB 0.285 32.009 31.700 0.041 0.000 0.807 35 T N 1.927 116.565 114.554 0.140 0.000 2.889 35 T HA 0.193 4.543 4.350 -0.000 0.000 0.291 35 T C 1.326 176.022 174.700 -0.007 0.000 0.995 35 T CA -0.447 61.693 62.100 0.067 0.000 1.092 35 T CB 1.026 69.944 68.868 0.083 0.000 0.954 35 T HN 0.014 nan 8.240 nan 0.000 0.506 36 V N 1.450 121.298 119.914 -0.110 0.000 2.854 36 V HA 0.455 4.575 4.120 -0.000 0.000 0.236 36 V C -0.146 175.944 176.094 -0.006 0.000 1.157 36 V CA 0.273 62.400 62.300 -0.288 0.000 1.187 36 V CB 0.107 31.666 31.823 -0.441 0.000 0.949 36 V HN 0.874 nan 8.190 nan 0.000 0.488 37 F N 0.203 120.064 119.950 -0.148 0.000 2.656 37 F HA 0.441 4.968 4.527 -0.000 0.000 0.326 37 F C -2.245 173.460 175.800 -0.158 0.000 1.109 37 F CA -0.664 57.269 58.000 -0.113 0.000 1.086 37 F CB 1.375 40.310 39.000 -0.109 0.000 1.324 37 F HN 0.027 nan 8.300 nan 0.000 0.511 38 D N 5.020 125.302 120.400 -0.196 0.000 2.934 38 D HA 0.179 4.819 4.640 -0.000 0.000 0.230 38 D C -1.709 174.162 176.300 -0.715 0.000 1.204 38 D CA -0.619 53.185 54.000 -0.327 0.000 0.873 38 D CB 2.623 43.236 40.800 -0.311 0.000 1.645 38 D HN 0.643 nan 8.370 nan 0.000 0.502 39 N N 2.495 120.728 118.700 -0.778 0.000 2.399 39 N HA 0.369 5.109 4.740 -0.000 0.000 0.280 39 N C -1.506 173.508 175.510 -0.827 0.000 1.008 39 N CA -0.278 52.230 53.050 -0.903 0.000 0.894 39 N CB 1.424 39.482 38.487 -0.714 0.000 1.273 39 N HN 0.266 nan 8.380 nan 0.000 0.486 40 Y N 1.007 121.138 120.300 -0.282 0.000 2.602 40 Y HA 0.762 5.312 4.550 -0.000 0.000 0.342 40 Y C -0.145 175.697 175.900 -0.097 0.000 1.029 40 Y CA -1.036 56.978 58.100 -0.143 0.000 1.080 40 Y CB 2.084 40.487 38.460 -0.094 0.000 1.284 40 Y HN 0.541 nan 8.280 nan 0.000 0.485 41 A N 0.900 123.795 122.820 0.125 0.000 2.515 41 A HA 0.884 5.204 4.320 -0.000 0.000 0.298 41 A C -1.417 176.201 177.584 0.058 0.000 1.059 41 A CA -0.667 51.421 52.037 0.087 0.000 0.698 41 A CB 1.351 20.388 19.000 0.062 0.000 1.289 41 A HN 1.047 nan 8.150 nan 0.000 0.404 42 V N -1.425 118.518 119.914 0.049 0.000 3.114 42 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 42 V C -0.448 175.668 176.094 0.036 0.000 1.168 42 V CA -0.553 61.751 62.300 0.006 0.000 1.015 42 V CB 1.468 33.257 31.823 -0.057 0.000 1.050 42 V HN 0.816 nan 8.190 nan 0.000 0.433 43 T N 2.884 117.449 114.554 0.019 0.000 2.795 43 T HA 0.717 5.066 4.350 -0.000 0.000 0.282 43 T C -0.332 174.392 174.700 0.040 0.000 0.980 43 T CA -0.226 61.903 62.100 0.047 0.000 1.012 43 T CB 1.212 70.100 68.868 0.034 0.000 0.936 43 T HN 1.504 nan 8.240 nan 0.000 0.457 44 V N 1.692 121.655 119.914 0.082 0.000 2.588 44 V HA 0.639 4.759 4.120 -0.000 0.000 0.304 44 V C -0.421 175.716 176.094 0.071 0.000 1.042 44 V CA -1.264 61.070 62.300 0.058 0.000 0.877 44 V CB 1.760 33.622 31.823 0.065 0.000 0.996 44 V HN 0.652 nan 8.190 nan 0.000 0.425 45 M N 5.534 125.158 119.600 0.040 0.000 2.184 45 M HA 0.539 5.019 4.480 -0.000 0.000 0.351 45 M C -0.530 175.764 176.300 -0.011 0.000 1.395 45 M CA -0.195 55.133 55.300 0.046 0.000 1.117 45 M CB 0.126 32.744 32.600 0.031 0.000 1.708 45 M HN 0.636 nan 8.290 nan 0.000 0.468 46 I N 1.492 122.040 120.570 -0.037 0.000 2.447 46 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 46 I C 0.986 177.081 176.117 -0.036 0.000 1.023 46 I CA -0.556 60.640 61.300 -0.173 0.000 1.083 46 I CB 1.980 39.602 38.000 -0.630 0.000 1.245 46 I HN 0.934 nan 8.210 nan 0.000 0.434 47 G N 4.129 112.916 108.800 -0.021 0.000 2.168 47 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 47 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 47 G C 1.019 175.946 174.900 0.045 0.000 0.997 47 G CA 0.565 45.679 45.100 0.023 0.000 0.708 47 G HN 1.545 nan 8.290 nan 0.000 0.520 48 G N -1.873 106.951 108.800 0.040 0.000 2.179 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 48 G C 0.060 175.002 174.900 0.070 0.000 0.977 48 G CA 0.958 46.085 45.100 0.045 0.000 0.641 48 G HN 0.966 nan 8.290 nan 0.000 0.533 49 E N 0.876 121.148 120.200 0.120 0.000 2.191 49 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 49 E C -2.612 174.132 176.600 0.240 0.000 0.948 49 E CA -2.272 54.220 56.400 0.155 0.000 0.802 49 E CB 1.601 31.404 29.700 0.171 0.000 1.137 49 E HN 0.082 nan 8.360 nan 0.000 0.397 50 P HA 0.082 nan 4.420 nan 0.000 0.267 50 P C -1.043 176.381 177.300 0.207 0.000 1.209 50 P CA 0.415 63.608 63.100 0.155 0.000 0.763 50 P CB 0.052 31.791 31.700 0.065 0.000 0.816 51 Y N 0.693 121.008 120.300 0.024 0.000 2.462 51 Y HA 0.375 4.925 4.550 -0.000 0.000 0.346 51 Y C 0.616 176.538 175.900 0.038 0.000 0.976 51 Y CA -0.462 57.657 58.100 0.032 0.000 1.044 51 Y CB 1.694 40.177 38.460 0.037 0.000 1.230 51 Y HN 0.119 nan 8.280 nan 0.000 0.455 52 T N 4.662 119.323 114.554 0.178 0.000 2.744 52 T HA 0.361 4.711 4.350 -0.000 0.000 0.291 52 T C -1.088 173.707 174.700 0.159 0.000 0.957 52 T CA -0.389 61.791 62.100 0.133 0.000 1.002 52 T CB 0.344 69.263 68.868 0.086 0.000 0.919 52 T HN 0.333 nan 8.240 nan 0.000 0.468 53 L N 4.401 125.715 121.223 0.151 0.000 2.277 53 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 53 L C 0.417 177.393 176.870 0.176 0.000 1.028 53 L CA -0.172 54.769 54.840 0.169 0.000 0.835 53 L CB 0.461 42.625 42.059 0.176 0.000 1.215 53 L HN 0.693 nan 8.230 nan 0.000 0.425 54 G N 6.480 115.406 108.800 0.211 0.000 2.350 54 G HA2 0.505 4.465 3.960 -0.000 0.000 0.306 54 G HA3 0.505 4.465 3.960 -0.000 0.000 0.306 54 G C -0.776 174.359 174.900 0.393 0.000 1.094 54 G CA -0.472 44.806 45.100 0.295 0.000 0.953 54 G HN 0.565 nan 8.290 nan 0.000 0.420 55 L N 2.296 123.696 121.223 0.294 0.000 2.282 55 L HA 0.494 4.833 4.340 -0.000 0.000 0.288 55 L C -0.875 176.126 176.870 0.217 0.000 1.033 55 L CA -0.740 54.298 54.840 0.331 0.000 0.807 55 L CB 1.513 43.736 42.059 0.274 0.000 1.209 55 L HN 0.327 nan 8.230 nan 0.000 0.423 56 F N 1.289 121.238 119.950 -0.001 0.000 2.403 56 F HA 0.302 4.829 4.527 -0.000 0.000 0.355 56 F C 0.223 175.944 175.800 -0.132 0.000 1.119 56 F CA -1.014 56.895 58.000 -0.152 0.000 1.007 56 F CB 1.168 40.045 39.000 -0.205 0.000 1.194 56 F HN 0.349 nan 8.300 nan 0.000 0.443 57 D N 2.045 122.403 120.400 -0.069 0.000 2.210 57 D HA 0.416 5.055 4.640 -0.000 0.000 0.249 57 D C -0.090 176.131 176.300 -0.132 0.000 1.078 57 D CA 0.200 54.188 54.000 -0.021 0.000 0.875 57 D CB 1.348 42.187 40.800 0.065 0.000 1.175 57 D HN 0.584 nan 8.370 nan 0.000 0.440 58 T N -0.555 113.975 114.554 -0.039 0.000 2.907 58 T HA 0.756 5.106 4.350 -0.000 0.000 0.290 58 T C -0.320 174.408 174.700 0.047 0.000 1.066 58 T CA -1.062 61.028 62.100 -0.016 0.000 1.012 58 T CB 1.335 70.227 68.868 0.038 0.000 1.184 58 T HN 0.313 nan 8.240 nan 0.000 0.522 59 A N 0.407 123.295 122.820 0.114 0.000 2.396 59 A HA 0.589 4.909 4.320 -0.000 0.000 0.279 59 A C 1.479 179.214 177.584 0.252 0.000 1.165 59 A CA -0.144 52.021 52.037 0.213 0.000 0.824 59 A CB -0.438 18.767 19.000 0.341 0.000 1.100 59 A HN 1.200 nan 8.150 nan 0.000 0.516 60 G N 2.282 111.204 108.800 0.204 0.000 2.484 60 G HA2 0.110 4.070 3.960 -0.000 0.000 0.218 60 G HA3 0.110 4.070 3.960 -0.000 0.000 0.218 60 G C 0.579 175.701 174.900 0.370 0.000 1.130 60 G CA 0.032 45.263 45.100 0.218 0.000 0.784 60 G HN 0.628 nan 8.290 nan 0.000 0.543 61 L N 1.511 122.926 121.223 0.320 0.000 2.360 61 L HA 0.150 4.490 4.340 -0.000 0.000 0.276 61 L C 1.749 178.714 176.870 0.158 0.000 1.121 61 L CA -0.404 54.565 54.840 0.214 0.000 0.845 61 L CB 1.231 43.362 42.059 0.120 0.000 1.143 61 L HN 0.459 nan 8.230 nan 0.000 0.452 62 E N 0.638 120.899 120.200 0.101 0.000 2.331 62 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 62 E C 0.429 177.009 176.600 -0.033 0.000 1.008 62 E CA 1.425 57.851 56.400 0.044 0.000 0.843 62 E CB -0.058 29.643 29.700 0.002 0.000 0.761 62 E HN 0.702 nan 8.360 nan 0.000 0.507 63 D N 0.620 120.923 120.400 -0.162 0.000 2.182 63 D HA -0.186 4.453 4.640 -0.000 0.000 0.201 63 D C 0.546 176.677 176.300 -0.281 0.000 0.986 63 D CA 1.137 54.944 54.000 -0.321 0.000 0.847 63 D CB -0.224 40.200 40.800 -0.627 0.000 0.942 63 D HN 0.414 nan 8.370 nan 0.000 0.467 64 Y N 0.711 121.058 120.300 0.078 0.000 2.625 64 Y HA 0.179 4.729 4.550 -0.000 0.000 0.285 64 Y C 1.133 177.082 175.900 0.082 0.000 1.168 64 Y CA -0.633 57.513 58.100 0.077 0.000 1.250 64 Y CB -0.095 38.419 38.460 0.090 0.000 1.130 64 Y HN -0.170 nan 8.280 nan 0.000 0.526 65 D N 0.621 121.121 120.400 0.166 0.000 2.133 65 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 65 D C 2.201 178.566 176.300 0.108 0.000 0.997 65 D CA 1.197 55.273 54.000 0.128 0.000 0.840 65 D CB -0.042 40.793 40.800 0.058 0.000 0.947 65 D HN 0.313 nan 8.370 nan 0.000 0.452 66 R N 0.248 120.809 120.500 0.102 0.000 2.139 66 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 66 R C 2.174 178.520 176.300 0.077 0.000 1.145 66 R CA 0.861 57.011 56.100 0.084 0.000 0.976 66 R CB -0.126 30.221 30.300 0.078 0.000 0.866 66 R HN 0.234 nan 8.270 nan 0.000 0.449 67 L N -0.824 120.460 121.223 0.102 0.000 2.375 67 L HA 0.056 4.396 4.340 -0.000 0.000 0.215 67 L C 2.582 179.474 176.870 0.037 0.000 1.108 67 L CA 0.310 55.195 54.840 0.075 0.000 0.830 67 L CB -0.332 41.784 42.059 0.095 0.000 0.959 67 L HN 0.155 nan 8.230 nan 0.000 0.457 68 R N 1.009 121.520 120.500 0.019 0.000 2.094 68 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 68 R C -0.452 175.528 176.300 -0.532 0.000 1.137 68 R CA 2.006 58.033 56.100 -0.122 0.000 0.943 68 R CB -1.127 29.182 30.300 0.015 0.000 0.850 68 R HN 0.178 nan 8.270 nan 0.000 0.433 69 P HA -0.178 nan 4.420 nan 0.000 0.219 69 P C 0.790 177.872 177.300 -0.362 0.000 1.144 69 P CA 1.205 63.905 63.100 -0.667 0.000 0.806 69 P CB -0.075 31.537 31.700 -0.147 0.000 0.771 70 L N -1.416 119.717 121.223 -0.149 0.000 2.187 70 L HA -0.175 4.164 4.340 -0.000 0.000 0.213 70 L C 2.094 179.044 176.870 0.134 0.000 1.100 70 L CA 1.444 56.308 54.840 0.040 0.000 0.765 70 L CB -0.834 41.287 42.059 0.103 0.000 0.904 70 L HN 0.027 nan 8.230 nan 0.000 0.437 71 S N -1.505 114.200 115.700 0.009 0.000 2.461 71 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 71 S C 1.712 176.346 174.600 0.058 0.000 1.005 71 S CA 0.448 58.687 58.200 0.065 0.000 0.942 71 S CB -0.153 63.019 63.200 -0.048 0.000 0.776 71 S HN 0.344 nan 8.310 nan 0.000 0.514 72 Y N 1.214 121.566 120.300 0.088 0.000 2.242 72 Y HA 0.134 4.684 4.550 -0.000 0.000 0.291 72 Y C -1.748 174.174 175.900 0.036 0.000 1.137 72 Y CA -1.521 56.645 58.100 0.109 0.000 1.181 72 Y CB -2.338 36.238 38.460 0.193 0.000 0.989 72 Y HN 0.149 nan 8.280 nan 0.000 0.527 73 P HA -0.010 nan 4.420 nan 0.000 0.264 73 P C -0.073 177.220 177.300 -0.012 0.000 1.193 73 P CA 1.130 64.284 63.100 0.091 0.000 0.763 73 P CB 0.220 31.971 31.700 0.086 0.000 0.810 74 Q N -1.245 118.550 119.800 -0.009 0.000 2.465 74 Q HA -0.148 4.191 4.340 -0.000 0.000 0.248 74 Q C -0.376 175.544 176.000 -0.133 0.000 0.819 74 Q CA 0.728 56.499 55.803 -0.054 0.000 1.219 74 Q CB -2.636 26.069 28.738 -0.054 0.000 1.472 74 Q HN 0.483 nan 8.270 nan 0.000 0.630 75 T N 0.986 115.432 114.554 -0.180 0.000 2.901 75 T HA 0.058 4.408 4.350 -0.000 0.000 0.301 75 T C 0.904 175.457 174.700 -0.245 0.000 1.012 75 T CA -0.042 61.845 62.100 -0.355 0.000 1.135 75 T CB 0.662 69.103 68.868 -0.712 0.000 0.936 75 T HN 0.090 nan 8.240 nan 0.000 0.539 76 D N 1.089 121.357 120.400 -0.220 0.000 2.324 76 D HA 0.151 4.790 4.640 -0.000 0.000 0.212 76 D C 0.481 176.726 176.300 -0.091 0.000 0.984 76 D CA 0.550 54.489 54.000 -0.102 0.000 0.885 76 D CB 0.648 41.420 40.800 -0.047 0.000 0.996 76 D HN 0.315 nan 8.370 nan 0.000 0.505 77 V N 0.275 120.082 119.914 -0.180 0.000 2.969 77 V HA 0.421 4.540 4.120 -0.000 0.000 0.304 77 V C -1.908 174.078 176.094 -0.181 0.000 1.192 77 V CA -0.767 61.485 62.300 -0.080 0.000 0.962 77 V CB 2.089 33.901 31.823 -0.018 0.000 1.045 77 V HN -0.187 nan 8.190 nan 0.000 0.428 78 F N 5.235 125.234 119.950 0.081 0.000 2.492 78 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 78 F C -0.051 175.798 175.800 0.083 0.000 1.079 78 F CA -0.741 57.306 58.000 0.078 0.000 0.967 78 F CB 2.045 41.092 39.000 0.079 0.000 1.169 78 F HN 0.244 nan 8.300 nan 0.000 0.472 79 L N 3.692 125.056 121.223 0.235 0.000 2.316 79 L HA 0.505 4.845 4.340 -0.000 0.000 0.280 79 L C -1.108 175.831 176.870 0.114 0.000 1.006 79 L CA -0.847 54.052 54.840 0.098 0.000 0.836 79 L CB 1.549 43.567 42.059 -0.069 0.000 1.221 79 L HN 0.277 nan 8.230 nan 0.000 0.418 80 V N 2.674 122.685 119.914 0.162 0.000 2.333 80 V HA 0.285 4.405 4.120 -0.000 0.000 0.274 80 V C 0.098 176.275 176.094 0.139 0.000 1.028 80 V CA -0.429 61.938 62.300 0.112 0.000 0.851 80 V CB 1.165 33.080 31.823 0.155 0.000 1.000 80 V HN 0.817 nan 8.190 nan 0.000 0.456 81 C N 5.737 125.044 119.300 0.012 0.000 2.397 81 C HA 0.925 5.384 4.460 -0.000 0.000 0.343 81 C C -0.244 174.823 174.990 0.128 0.000 1.188 81 C CA -0.956 58.069 59.018 0.011 0.000 1.992 81 C CB 0.550 28.225 27.740 -0.107 0.000 2.358 81 C HN 0.864 nan 8.230 nan 0.000 0.518 82 F N -0.623 119.376 119.950 0.081 0.000 2.641 82 F HA 0.650 5.177 4.527 -0.000 0.000 0.308 82 F C -0.486 175.378 175.800 0.106 0.000 1.105 82 F CA -0.760 57.317 58.000 0.129 0.000 0.964 82 F CB 0.877 40.044 39.000 0.279 0.000 1.294 82 F HN 0.463 nan 8.300 nan 0.000 0.442 83 S N 1.394 117.157 115.700 0.104 0.000 2.528 83 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 83 S C 1.110 175.770 174.600 0.100 0.000 1.297 83 S CA -0.177 58.019 58.200 -0.006 0.000 1.052 83 S CB 1.078 64.307 63.200 0.048 0.000 0.917 83 S HN 1.365 nan 8.310 nan 0.000 0.492 84 V N 4.011 123.899 119.914 -0.043 0.000 2.913 84 V HA -0.015 4.105 4.120 -0.000 0.000 0.260 84 V C 1.229 177.373 176.094 0.084 0.000 1.098 84 V CA 1.693 64.041 62.300 0.081 0.000 1.121 84 V CB -1.062 30.767 31.823 0.011 0.000 0.714 84 V HN 0.890 nan 8.190 nan 0.000 0.487 85 V N -2.032 117.921 119.914 0.066 0.000 3.177 85 V HA 0.541 4.661 4.120 -0.000 0.000 0.342 85 V C 0.560 176.702 176.094 0.079 0.000 1.379 85 V CA 0.529 62.862 62.300 0.055 0.000 1.191 85 V CB -0.368 31.473 31.823 0.031 0.000 1.167 85 V HN 0.438 nan 8.190 nan 0.000 0.471 86 S N 0.820 116.599 115.700 0.131 0.000 2.524 86 S HA 0.538 5.008 4.470 -0.000 0.000 0.227 86 S C -1.815 172.906 174.600 0.202 0.000 1.304 86 S CA -0.828 57.460 58.200 0.147 0.000 1.185 86 S CB 1.757 65.046 63.200 0.148 0.000 1.104 86 S HN 0.211 nan 8.310 nan 0.000 0.475 87 P HA -0.176 nan 4.420 nan 0.000 0.216 87 P C 1.730 179.146 177.300 0.192 0.000 1.154 87 P CA 1.712 64.917 63.100 0.174 0.000 0.865 87 P CB 0.060 31.826 31.700 0.110 0.000 0.789 88 S N -0.771 115.018 115.700 0.148 0.000 2.368 88 S HA -0.165 4.304 4.470 -0.000 0.000 0.224 88 S C 2.151 176.851 174.600 0.167 0.000 1.029 88 S CA 1.580 59.855 58.200 0.125 0.000 0.988 88 S CB -1.703 61.557 63.200 0.101 0.000 0.838 88 S HN 0.278 nan 8.310 nan 0.000 0.462 89 S N 1.471 117.308 115.700 0.229 0.000 2.368 89 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 89 S C 1.643 176.450 174.600 0.344 0.000 1.030 89 S CA 1.024 59.406 58.200 0.304 0.000 0.999 89 S CB -1.031 62.361 63.200 0.320 0.000 0.844 89 S HN 0.462 nan 8.310 nan 0.000 0.459 90 F N 2.732 122.748 119.950 0.109 0.000 2.102 90 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 90 F C 2.434 178.150 175.800 -0.140 0.000 1.105 90 F CA 1.812 59.683 58.000 -0.215 0.000 1.239 90 F CB -0.899 37.888 39.000 -0.356 0.000 0.991 90 F HN 0.193 nan 8.300 nan 0.000 0.474 91 E N 0.526 120.659 120.200 -0.110 0.000 2.118 91 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 91 E C 1.828 178.334 176.600 -0.157 0.000 0.992 91 E CA 1.442 57.721 56.400 -0.201 0.000 0.804 91 E CB -0.443 29.222 29.700 -0.058 0.000 0.741 91 E HN 0.321 nan 8.360 nan 0.000 0.458 92 N N -0.565 118.122 118.700 -0.021 0.000 2.512 92 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 92 N C 1.475 177.022 175.510 0.062 0.000 1.073 92 N CA 0.495 53.548 53.050 0.006 0.000 0.911 92 N CB 0.122 38.684 38.487 0.125 0.000 0.964 92 N HN 0.076 nan 8.380 nan 0.000 0.447 93 V N 1.820 121.777 119.914 0.071 0.000 2.343 93 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 93 V C 2.285 178.348 176.094 -0.052 0.000 1.051 93 V CA 1.881 64.245 62.300 0.107 0.000 1.036 93 V CB -0.371 31.420 31.823 -0.055 0.000 0.654 93 V HN 0.483 nan 8.190 nan 0.000 0.451 94 K N 0.129 120.422 120.400 -0.180 0.000 2.262 94 K HA 0.002 4.321 4.320 -0.000 0.000 0.200 94 K C 1.714 178.223 176.600 -0.151 0.000 1.049 94 K CA 1.105 57.292 56.287 -0.167 0.000 0.979 94 K CB -0.145 32.231 32.500 -0.206 0.000 0.773 94 K HN 0.463 nan 8.250 nan 0.000 0.474 95 E N 0.845 120.948 120.200 -0.162 0.000 2.122 95 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 95 E C 1.781 178.246 176.600 -0.224 0.000 0.977 95 E CA 0.809 57.108 56.400 -0.168 0.000 0.820 95 E CB 0.244 29.855 29.700 -0.150 0.000 0.770 95 E HN 0.336 nan 8.360 nan 0.000 0.462 96 K N -0.284 119.924 120.400 -0.321 0.000 2.418 96 K HA 0.022 4.342 4.320 -0.000 0.000 0.208 96 K C 1.589 177.884 176.600 -0.508 0.000 1.261 96 K CA -0.079 55.900 56.287 -0.513 0.000 0.874 96 K CB -0.086 31.912 32.500 -0.837 0.000 1.451 96 K HN -0.010 nan 8.250 nan 0.000 0.466 97 W N 1.333 122.586 121.300 -0.078 0.000 2.354 97 W HA -0.154 4.506 4.660 -0.001 0.000 0.315 97 W C 1.999 178.379 176.519 -0.232 0.000 1.206 97 W CA 0.540 57.819 57.345 -0.110 0.000 1.290 97 W CB -0.520 28.904 29.460 -0.059 0.000 1.152 97 W HN -0.116 nan 8.180 nan 0.000 0.489 98 V N 0.882 120.751 119.914 -0.075 0.000 2.358 98 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 98 V C -0.546 175.393 176.094 -0.258 0.000 1.047 98 V CA 1.818 63.927 62.300 -0.319 0.000 1.035 98 V CB -1.997 29.640 31.823 -0.311 0.000 0.658 98 V HN -0.031 nan 8.190 nan 0.000 0.452 99 P HA -0.203 nan 4.420 nan 0.000 0.216 99 P C 1.718 178.971 177.300 -0.078 0.000 1.153 99 P CA 1.698 64.723 63.100 -0.126 0.000 0.858 99 P CB 0.087 31.704 31.700 -0.138 0.000 0.789 100 E N -0.029 120.122 120.200 -0.082 0.000 2.017 100 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 100 E C 1.985 178.579 176.600 -0.010 0.000 0.997 100 E CA 1.504 57.927 56.400 0.038 0.000 0.804 100 E CB -0.565 29.154 29.700 0.030 0.000 0.757 100 E HN 0.191 nan 8.360 nan 0.000 0.448 101 I N -0.174 120.183 120.570 -0.356 0.000 2.286 101 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 101 I C 2.512 178.322 176.117 -0.512 0.000 1.115 101 I CA 1.884 62.700 61.300 -0.807 0.000 1.392 101 I CB -0.944 36.212 38.000 -1.408 0.000 1.065 101 I HN 0.096 nan 8.210 nan 0.000 0.418 102 T N -2.191 112.153 114.554 -0.350 0.000 2.995 102 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 102 T C 1.809 176.464 174.700 -0.075 0.000 1.091 102 T CA 1.507 63.493 62.100 -0.191 0.000 1.128 102 T CB -0.741 68.032 68.868 -0.158 0.000 0.891 102 T HN 0.612 nan 8.240 nan 0.000 0.492 103 H N 0.735 119.736 119.070 -0.115 0.000 2.403 103 H HA 0.062 4.617 4.556 -0.000 0.000 0.298 103 H C 2.016 177.233 175.328 -0.184 0.000 1.059 103 H CA 1.625 57.597 56.048 -0.126 0.000 1.363 103 H CB -0.302 29.384 29.762 -0.127 0.000 1.410 103 H HN 0.538 nan 8.280 nan 0.000 0.528 104 H N -1.807 117.184 119.070 -0.132 0.000 2.415 104 H HA 0.214 4.769 4.556 -0.000 0.000 0.297 104 H C 0.437 175.718 175.328 -0.078 0.000 1.048 104 H CA 1.276 57.266 56.048 -0.097 0.000 1.365 104 H CB 0.370 30.148 29.762 0.025 0.000 1.421 104 H HN 0.226 nan 8.280 nan 0.000 0.533 105 c N 2.627 121.231 118.600 0.007 0.000 3.335 105 c HA 0.194 4.764 4.570 -0.000 0.000 0.217 105 c C -1.476 172.630 174.090 0.026 0.000 1.330 105 c CA -1.264 55.102 56.329 0.062 0.000 1.470 105 c CB 1.045 43.687 42.510 0.220 0.000 1.806 105 c HN 0.402 nan 8.230 nan 0.000 0.468 106 P HA -0.113 nan 4.420 nan 0.000 0.231 106 P C 0.936 178.265 177.300 0.048 0.000 1.158 106 P CA 1.364 64.467 63.100 0.004 0.000 0.763 106 P CB 0.305 31.989 31.700 -0.027 0.000 0.805 107 K N -0.838 119.601 120.400 0.066 0.000 2.355 107 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 107 K C 0.502 177.168 176.600 0.110 0.000 1.039 107 K CA 0.374 56.706 56.287 0.074 0.000 1.075 107 K CB 0.260 32.792 32.500 0.053 0.000 0.870 107 K HN 0.128 nan 8.250 nan 0.000 0.540 108 T N 4.776 119.432 114.554 0.169 0.000 2.817 108 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 108 T C -2.306 172.576 174.700 0.304 0.000 0.964 108 T CA -1.351 60.889 62.100 0.232 0.000 1.085 108 T CB 1.549 70.632 68.868 0.358 0.000 0.921 108 T HN 0.050 nan 8.240 nan 0.000 0.502 109 P HA 0.389 nan 4.420 nan 0.000 0.272 109 P C -0.958 176.537 177.300 0.326 0.000 1.240 109 P CA -0.442 62.757 63.100 0.165 0.000 0.791 109 P CB 0.423 32.148 31.700 0.042 0.000 0.978 110 F N -1.153 118.867 119.950 0.117 0.000 2.654 110 F HA 0.654 5.181 4.527 -0.001 0.000 0.308 110 F C -1.910 173.937 175.800 0.079 0.000 1.108 110 F CA -1.473 56.610 58.000 0.138 0.000 0.957 110 F CB 0.531 39.609 39.000 0.131 0.000 1.309 110 F HN -0.035 nan 8.300 nan 0.000 0.446 111 L N 2.703 124.031 121.223 0.175 0.000 2.322 111 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 111 L C -0.927 176.081 176.870 0.231 0.000 1.012 111 L CA -0.936 53.939 54.840 0.059 0.000 0.815 111 L CB 1.701 43.741 42.059 -0.032 0.000 1.295 111 L HN 0.757 nan 8.230 nan 0.000 0.438 112 L N 2.326 123.690 121.223 0.236 0.000 2.275 112 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 112 L C -0.876 176.140 176.870 0.243 0.000 1.046 112 L CA -0.174 54.910 54.840 0.406 0.000 0.805 112 L CB 1.373 43.783 42.059 0.585 0.000 1.193 112 L HN 0.277 nan 8.230 nan 0.000 0.426 113 V N 5.264 125.275 119.914 0.163 0.000 2.350 113 V HA 0.585 4.705 4.120 -0.000 0.000 0.285 113 V C 0.696 176.598 176.094 -0.321 0.000 1.014 113 V CA -0.530 61.691 62.300 -0.132 0.000 0.831 113 V CB 1.107 32.824 31.823 -0.177 0.000 1.000 113 V HN 0.920 nan 8.190 nan 0.000 0.433 114 G N 3.310 111.851 108.800 -0.431 0.000 2.355 114 G HA2 0.542 4.502 3.960 -0.000 0.000 0.276 114 G HA3 0.542 4.502 3.960 -0.000 0.000 0.276 114 G C 0.222 174.858 174.900 -0.439 0.000 1.198 114 G CA 0.126 44.803 45.100 -0.704 0.000 0.876 114 G HN 0.748 nan 8.290 nan 0.000 0.478 115 T N -0.411 113.887 114.554 -0.426 0.000 2.919 115 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 115 T C 0.497 175.116 174.700 -0.135 0.000 1.020 115 T CA -0.529 61.443 62.100 -0.214 0.000 0.994 115 T CB 1.180 69.952 68.868 -0.160 0.000 1.180 115 T HN 0.656 nan 8.240 nan 0.000 0.566 116 Q N 0.039 119.802 119.800 -0.063 0.000 2.408 116 Q HA -0.200 4.140 4.340 -0.000 0.000 0.290 116 Q C 1.252 177.229 176.000 -0.038 0.000 1.221 116 Q CA 0.714 56.499 55.803 -0.030 0.000 0.895 116 Q CB -1.807 26.923 28.738 -0.014 0.000 1.241 116 Q HN 0.820 nan 8.270 nan 0.000 0.494 117 I N -2.128 118.413 120.570 -0.049 0.000 2.850 117 I HA -0.213 3.957 4.170 -0.000 0.000 0.266 117 I C 1.732 177.832 176.117 -0.028 0.000 1.257 117 I CA 1.682 62.962 61.300 -0.035 0.000 1.465 117 I CB -0.448 37.532 38.000 -0.034 0.000 1.091 117 I HN 0.189 nan 8.210 nan 0.000 0.467 118 D N 2.297 122.676 120.400 -0.035 0.000 2.183 118 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 118 D C 2.049 178.333 176.300 -0.028 0.000 0.969 118 D CA 1.032 55.009 54.000 -0.038 0.000 0.842 118 D CB -0.534 40.231 40.800 -0.059 0.000 0.957 118 D HN 0.495 nan 8.370 nan 0.000 0.484 119 L N 0.299 121.509 121.223 -0.021 0.000 2.551 119 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 119 L C 2.659 179.525 176.870 -0.006 0.000 1.153 119 L CA 0.020 54.854 54.840 -0.011 0.000 0.851 119 L CB -0.384 41.674 42.059 -0.003 0.000 0.959 119 L HN -0.034 nan 8.230 nan 0.000 0.451 120 R N 1.237 121.732 120.500 -0.007 0.000 2.293 120 R HA -0.149 4.191 4.340 -0.000 0.000 0.219 120 R C 0.338 176.636 176.300 -0.003 0.000 1.091 120 R CA 1.509 57.607 56.100 -0.003 0.000 1.004 120 R CB 0.035 30.332 30.300 -0.004 0.000 0.865 120 R HN 0.482 nan 8.270 nan 0.000 0.469 121 D N -1.247 119.149 120.400 -0.006 0.000 2.740 121 D HA 0.007 4.647 4.640 -0.000 0.000 0.301 121 D C -1.035 175.262 176.300 -0.006 0.000 1.408 121 D CA -0.447 53.550 54.000 -0.006 0.000 0.808 121 D CB -0.006 40.789 40.800 -0.008 0.000 1.128 121 D HN 0.027 nan 8.370 nan 0.000 0.465 122 D N 1.334 121.732 120.400 -0.004 0.000 2.359 122 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 122 D C -1.551 174.750 176.300 0.001 0.000 1.118 122 D CA -2.086 51.912 54.000 -0.003 0.000 0.844 122 D CB 2.227 43.026 40.800 -0.003 0.000 1.059 122 D HN -0.228 nan 8.370 nan 0.000 0.493 123 P HA -0.235 nan 4.420 nan 0.000 0.218 123 P C 1.175 178.479 177.300 0.006 0.000 1.165 123 P CA 1.475 64.577 63.100 0.003 0.000 0.922 123 P CB 0.196 31.898 31.700 0.002 0.000 0.794 124 S N -1.201 114.503 115.700 0.007 0.000 2.374 124 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 124 S C 1.954 176.562 174.600 0.013 0.000 1.037 124 S CA 2.101 60.307 58.200 0.011 0.000 1.024 124 S CB -1.595 61.612 63.200 0.012 0.000 0.861 124 S HN 0.307 nan 8.310 nan 0.000 0.456 125 T N 2.633 117.194 114.554 0.012 0.000 2.701 125 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 125 T C 1.793 176.502 174.700 0.015 0.000 1.040 125 T CA 1.145 63.254 62.100 0.015 0.000 1.147 125 T CB -0.439 68.436 68.868 0.012 0.000 0.865 125 T HN 0.325 nan 8.240 nan 0.000 0.426 126 I N 0.928 121.505 120.570 0.011 0.000 2.454 126 I HA -0.123 4.047 4.170 -0.000 0.000 0.254 126 I C 2.658 178.782 176.117 0.011 0.000 1.156 126 I CA 1.048 62.354 61.300 0.010 0.000 1.433 126 I CB -0.316 37.687 38.000 0.006 0.000 1.082 126 I HN 0.197 nan 8.210 nan 0.000 0.432 127 E N 1.802 122.008 120.200 0.011 0.000 2.028 127 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 127 E C 2.052 178.660 176.600 0.014 0.000 0.984 127 E CA 1.571 57.978 56.400 0.011 0.000 0.800 127 E CB -0.004 29.702 29.700 0.010 0.000 0.758 127 E HN 0.279 nan 8.360 nan 0.000 0.448 128 K N 0.027 120.437 120.400 0.016 0.000 2.097 128 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 128 K C 2.250 178.863 176.600 0.021 0.000 1.049 128 K CA 1.278 57.577 56.287 0.019 0.000 0.933 128 K CB -0.197 32.317 32.500 0.022 0.000 0.717 128 K HN 0.156 nan 8.250 nan 0.000 0.442 129 L N 0.508 121.744 121.223 0.021 0.000 1.994 129 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 129 L C 2.639 179.520 176.870 0.020 0.000 1.071 129 L CA 1.278 56.132 54.840 0.023 0.000 0.745 129 L CB -0.711 41.361 42.059 0.023 0.000 0.892 129 L HN 0.230 nan 8.230 nan 0.000 0.431 130 A N -0.205 122.624 122.820 0.016 0.000 1.948 130 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 130 A C 2.119 179.711 177.584 0.013 0.000 1.177 130 A CA 1.498 53.543 52.037 0.013 0.000 0.636 130 A CB -0.352 18.654 19.000 0.010 0.000 0.815 130 A HN 0.258 nan 8.150 nan 0.000 0.449 131 K N 0.113 120.522 120.400 0.014 0.000 2.515 131 K HA -0.018 4.301 4.320 -0.000 0.000 0.196 131 K C 0.259 176.868 176.600 0.015 0.000 1.038 131 K CA 0.594 56.890 56.287 0.014 0.000 0.967 131 K CB -0.205 32.304 32.500 0.015 0.000 0.780 131 K HN 0.502 nan 8.250 nan 0.000 0.483 132 N N 0.447 119.158 118.700 0.018 0.000 2.170 132 N HA -0.024 4.715 4.740 -0.000 0.000 0.222 132 N C -0.301 175.220 175.510 0.018 0.000 1.218 132 N CA -0.041 53.021 53.050 0.019 0.000 0.889 132 N CB 0.793 39.294 38.487 0.024 0.000 1.083 132 N HN -0.092 nan 8.380 nan 0.000 0.520 133 K N 1.333 121.742 120.400 0.016 0.000 3.167 133 K HA -0.198 4.122 4.320 -0.000 0.000 0.272 133 K C -0.920 175.690 176.600 0.017 0.000 1.137 133 K CA 0.751 57.047 56.287 0.014 0.000 0.800 133 K CB -1.919 30.588 32.500 0.012 0.000 1.253 133 K HN 0.427 nan 8.250 nan 0.000 0.497 134 Q N 0.320 120.132 119.800 0.020 0.000 2.378 134 Q HA 0.635 4.975 4.340 -0.000 0.000 0.276 134 Q C -0.606 175.404 176.000 0.018 0.000 1.083 134 Q CA -1.098 54.718 55.803 0.023 0.000 0.856 134 Q CB 2.074 30.831 28.738 0.032 0.000 1.383 134 Q HN 0.355 nan 8.270 nan 0.000 0.458 135 K N -1.041 119.369 120.400 0.016 0.000 2.536 135 K HA 0.617 4.937 4.320 -0.000 0.000 0.269 135 K C -3.049 173.553 176.600 0.004 0.000 0.965 135 K CA -2.092 54.200 56.287 0.008 0.000 0.860 135 K CB 1.159 33.660 32.500 0.002 0.000 1.423 135 K HN 0.173 nan 8.250 nan 0.000 0.438 136 P HA 0.015 nan 4.420 nan 0.000 0.267 136 P C -0.676 176.601 177.300 -0.040 0.000 1.201 136 P CA -0.142 62.955 63.100 -0.005 0.000 0.775 136 P CB 0.241 31.939 31.700 -0.003 0.000 0.854 137 I N 0.953 121.481 120.570 -0.070 0.000 2.472 137 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 137 I C 1.103 177.138 176.117 -0.136 0.000 1.016 137 I CA 0.304 61.486 61.300 -0.196 0.000 1.348 137 I CB 0.533 38.261 38.000 -0.454 0.000 1.417 137 I HN 0.335 nan 8.210 nan 0.000 0.521 138 T N 2.376 116.836 114.554 -0.157 0.000 2.934 138 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 138 T C -2.059 172.559 174.700 -0.136 0.000 1.005 138 T CA -1.857 60.184 62.100 -0.098 0.000 1.041 138 T CB 1.515 70.340 68.868 -0.071 0.000 1.042 138 T HN 0.309 nan 8.240 nan 0.000 0.505 139 P HA -0.151 nan 4.420 nan 0.000 0.216 139 P C 1.550 178.766 177.300 -0.139 0.000 1.150 139 P CA 1.320 64.392 63.100 -0.046 0.000 0.837 139 P CB 0.023 31.786 31.700 0.105 0.000 0.786 140 E N -0.251 119.901 120.200 -0.081 0.000 2.058 140 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 140 E C 1.743 178.287 176.600 -0.093 0.000 0.997 140 E CA 2.160 58.522 56.400 -0.064 0.000 0.801 140 E CB -1.625 28.053 29.700 -0.037 0.000 0.746 140 E HN 0.250 nan 8.360 nan 0.000 0.450 141 T N -0.777 113.703 114.554 -0.123 0.000 2.777 141 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 141 T C 2.204 176.838 174.700 -0.109 0.000 1.040 141 T CA 1.124 63.166 62.100 -0.097 0.000 1.141 141 T CB -0.412 68.384 68.868 -0.120 0.000 0.868 141 T HN 0.325 nan 8.240 nan 0.000 0.444 142 A N 1.963 124.573 122.820 -0.350 0.000 1.877 142 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 142 A C 2.306 179.680 177.584 -0.349 0.000 1.186 142 A CA 1.757 53.508 52.037 -0.477 0.000 0.620 142 A CB -0.859 17.450 19.000 -1.152 0.000 0.822 142 A HN 0.649 nan 8.150 nan 0.000 0.443 143 E N -0.573 119.417 120.200 -0.351 0.000 2.118 143 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 143 E C 2.081 178.679 176.600 -0.004 0.000 0.992 143 E CA 1.449 57.806 56.400 -0.071 0.000 0.804 143 E CB -0.106 29.595 29.700 0.001 0.000 0.741 143 E HN 0.663 nan 8.360 nan 0.000 0.458 144 K N 0.592 120.983 120.400 -0.016 0.000 2.148 144 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 144 K C 2.103 178.718 176.600 0.025 0.000 1.050 144 K CA 0.582 56.874 56.287 0.009 0.000 0.942 144 K CB 0.022 32.526 32.500 0.007 0.000 0.724 144 K HN 0.042 nan 8.250 nan 0.000 0.446 145 L N 1.037 122.287 121.223 0.046 0.000 2.093 145 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 145 L C 2.185 179.092 176.870 0.062 0.000 1.085 145 L CA 1.843 56.700 54.840 0.029 0.000 0.755 145 L CB -0.656 41.403 42.059 -0.000 0.000 0.904 145 L HN 0.209 nan 8.230 nan 0.000 0.435 146 A N -0.341 122.541 122.820 0.103 0.000 1.865 146 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 146 A C 2.429 180.053 177.584 0.067 0.000 1.191 146 A CA 2.012 54.127 52.037 0.131 0.000 0.623 146 A CB -0.600 18.503 19.000 0.171 0.000 0.826 146 A HN 0.461 nan 8.150 nan 0.000 0.444 147 R N -0.415 120.112 120.500 0.045 0.000 2.103 147 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 147 R C 1.910 178.226 176.300 0.026 0.000 1.132 147 R CA 1.797 57.911 56.100 0.024 0.000 0.925 147 R CB -0.696 29.616 30.300 0.019 0.000 0.842 147 R HN 0.523 nan 8.270 nan 0.000 0.430 148 D N 0.636 121.051 120.400 0.025 0.000 2.149 148 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 148 D C 1.687 178.010 176.300 0.039 0.000 1.001 148 D CA 1.277 55.289 54.000 0.020 0.000 0.849 148 D CB -0.162 40.640 40.800 0.002 0.000 0.939 148 D HN 0.261 nan 8.370 nan 0.000 0.449 149 L N -0.421 120.846 121.223 0.073 0.000 2.612 149 L HA 0.130 4.469 4.340 -0.000 0.000 0.230 149 L C 0.290 177.306 176.870 0.242 0.000 1.140 149 L CA 0.021 54.947 54.840 0.143 0.000 0.896 149 L CB -0.150 42.014 42.059 0.174 0.000 1.065 149 L HN -0.012 nan 8.230 nan 0.000 0.447 150 K N -0.101 120.366 120.400 0.112 0.000 3.167 150 K HA -0.144 4.176 4.320 -0.000 0.000 0.272 150 K C 0.173 176.628 176.600 -0.240 0.000 1.137 150 K CA 0.354 56.658 56.287 0.029 0.000 0.800 150 K CB -1.409 31.152 32.500 0.101 0.000 1.253 150 K HN 0.372 nan 8.250 nan 0.000 0.497 151 A N 0.001 122.613 122.820 -0.346 0.000 2.302 151 A HA 0.442 4.762 4.320 -0.000 0.000 0.285 151 A C 1.562 178.887 177.584 -0.431 0.000 1.105 151 A CA -0.343 51.199 52.037 -0.825 0.000 0.816 151 A CB 0.913 19.715 19.000 -0.331 0.000 1.067 151 A HN 0.045 nan 8.150 nan 0.000 0.489 152 V N 0.761 120.419 119.914 -0.427 0.000 2.287 152 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 152 V C 1.055 177.079 176.094 -0.116 0.000 1.053 152 V CA 2.630 64.805 62.300 -0.208 0.000 1.027 152 V CB -1.190 30.538 31.823 -0.158 0.000 0.646 152 V HN 1.072 nan 8.190 nan 0.000 0.447 153 K N -2.104 118.242 120.400 -0.089 0.000 2.755 153 K HA 0.340 4.660 4.320 -0.000 0.000 0.294 153 K C -1.556 175.089 176.600 0.074 0.000 1.060 153 K CA -0.863 55.423 56.287 -0.001 0.000 0.845 153 K CB 1.250 33.741 32.500 -0.016 0.000 1.539 153 K HN -0.106 nan 8.250 nan 0.000 0.379 154 Y N 1.117 121.423 120.300 0.011 0.000 2.393 154 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 154 Y C -1.183 174.729 175.900 0.020 0.000 0.988 154 Y CA -0.493 57.640 58.100 0.055 0.000 1.078 154 Y CB 1.913 40.433 38.460 0.100 0.000 1.203 154 Y HN 0.648 nan 8.280 nan 0.000 0.453 155 V N 3.050 122.423 119.914 -0.901 0.000 3.049 155 V HA 0.756 4.875 4.120 -0.000 0.000 0.309 155 V C -1.297 174.251 176.094 -0.910 0.000 1.148 155 V CA -0.973 60.902 62.300 -0.709 0.000 0.990 155 V CB 1.690 33.295 31.823 -0.363 0.000 1.039 155 V HN 0.908 nan 8.190 nan 0.000 0.430 156 E N 2.321 122.187 120.200 -0.556 0.000 2.393 156 E HA 0.891 5.241 4.350 -0.000 0.000 0.273 156 E C -0.749 175.729 176.600 -0.202 0.000 0.918 156 E CA -0.580 55.599 56.400 -0.368 0.000 0.773 156 E CB 2.445 32.032 29.700 -0.189 0.000 1.275 156 E HN 1.632 nan 8.360 nan 0.000 0.451 157 C N -0.402 118.804 119.300 -0.157 0.000 3.253 157 C HA 0.850 5.310 4.460 -0.000 0.000 0.362 157 C C -1.169 173.782 174.990 -0.065 0.000 1.487 157 C CA -0.425 58.538 59.018 -0.092 0.000 1.179 157 C CB 1.057 28.750 27.740 -0.080 0.000 1.660 157 C HN 0.762 nan 8.230 nan 0.000 0.438 158 S N -0.185 115.497 115.700 -0.030 0.000 2.779 158 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 158 S C 0.579 175.194 174.600 0.025 0.000 1.150 158 S CA 0.371 58.562 58.200 -0.016 0.000 1.057 158 S CB 1.254 64.428 63.200 -0.043 0.000 1.021 158 S HN 2.233 nan 8.310 nan 0.000 0.485 159 A N 4.403 127.285 122.820 0.104 0.000 2.125 159 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 159 A C 1.778 179.437 177.584 0.125 0.000 1.156 159 A CA 1.226 53.390 52.037 0.212 0.000 0.671 159 A CB -0.499 18.720 19.000 0.365 0.000 0.794 159 A HN 0.884 nan 8.150 nan 0.000 0.459 160 L N 0.083 121.219 121.223 -0.146 0.000 2.049 160 L HA -0.046 4.294 4.340 -0.000 0.000 0.203 160 L C 2.560 179.259 176.870 -0.285 0.000 1.074 160 L CA 2.871 57.370 54.840 -0.567 0.000 0.749 160 L CB -0.812 40.879 42.059 -0.613 0.000 0.907 160 L HN 0.468 nan 8.230 nan 0.000 0.439 161 T N -4.477 109.983 114.554 -0.157 0.000 3.065 161 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 161 T C 0.947 175.619 174.700 -0.048 0.000 1.099 161 T CA 0.461 62.503 62.100 -0.098 0.000 1.063 161 T CB -0.021 68.800 68.868 -0.077 0.000 0.948 161 T HN 0.541 nan 8.240 nan 0.000 0.506 162 Q N -0.318 119.469 119.800 -0.023 0.000 2.374 162 Q HA -0.188 4.152 4.340 -0.000 0.000 0.218 162 Q C 0.111 176.123 176.000 0.019 0.000 0.691 162 Q CA 0.968 56.785 55.803 0.023 0.000 1.340 162 Q CB -1.685 27.069 28.738 0.027 0.000 1.498 162 Q HN 0.702 nan 8.270 nan 0.000 0.739 163 K N 0.794 121.190 120.400 -0.006 0.000 2.419 163 K HA 0.162 4.482 4.320 -0.000 0.000 0.282 163 K C 1.195 177.787 176.600 -0.013 0.000 1.056 163 K CA 1.279 57.560 56.287 -0.011 0.000 1.035 163 K CB -0.083 32.404 32.500 -0.023 0.000 0.921 163 K HN 0.381 nan 8.250 nan 0.000 0.472 164 G N 3.596 112.391 108.800 -0.008 0.000 2.184 164 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 164 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 164 G C 0.474 175.365 174.900 -0.014 0.000 0.975 164 G CA 0.366 45.451 45.100 -0.025 0.000 0.642 164 G HN 0.630 nan 8.290 nan 0.000 0.536 165 L N 1.037 122.283 121.223 0.039 0.000 2.017 165 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 165 L C 2.618 179.598 176.870 0.183 0.000 1.073 165 L CA 3.226 58.132 54.840 0.110 0.000 0.745 165 L CB -0.605 41.555 42.059 0.168 0.000 0.894 165 L HN 0.402 nan 8.230 nan 0.000 0.432 166 K N -0.681 119.838 120.400 0.197 0.000 2.097 166 K HA -0.227 4.092 4.320 -0.000 0.000 0.206 166 K C 2.122 178.796 176.600 0.123 0.000 1.049 166 K CA 1.557 57.995 56.287 0.253 0.000 0.933 166 K CB -0.377 32.244 32.500 0.202 0.000 0.717 166 K HN 0.528 nan 8.250 nan 0.000 0.442 167 N N 0.387 119.111 118.700 0.040 0.000 2.289 167 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 167 N C 1.591 177.042 175.510 -0.099 0.000 1.016 167 N CA 1.017 54.053 53.050 -0.023 0.000 0.872 167 N CB 0.164 38.628 38.487 -0.039 0.000 0.973 167 N HN 0.046 nan 8.380 nan 0.000 0.433 168 V N 0.644 120.459 119.914 -0.165 0.000 2.270 168 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 168 V C 1.822 177.642 176.094 -0.456 0.000 1.043 168 V CA 1.594 63.685 62.300 -0.349 0.000 1.014 168 V CB -0.774 30.755 31.823 -0.490 0.000 0.645 168 V HN 0.198 nan 8.190 nan 0.000 0.447 169 F N 0.385 120.142 119.950 -0.320 0.000 2.234 169 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 169 F C 2.247 177.943 175.800 -0.173 0.000 1.087 169 F CA 1.573 59.357 58.000 -0.360 0.000 1.340 169 F CB -0.571 37.915 39.000 -0.857 0.000 1.031 169 F HN 0.185 nan 8.300 nan 0.000 0.500 170 D N 0.158 120.573 120.400 0.025 0.000 2.104 170 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 170 D C 2.205 178.485 176.300 -0.032 0.000 0.994 170 D CA 1.204 55.214 54.000 0.017 0.000 0.830 170 D CB -0.268 40.542 40.800 0.017 0.000 0.959 170 D HN 0.186 nan 8.370 nan 0.000 0.452 171 E N 0.401 120.557 120.200 -0.073 0.000 2.110 171 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 171 E C 2.070 178.620 176.600 -0.083 0.000 0.988 171 E CA 0.821 57.171 56.400 -0.083 0.000 0.804 171 E CB -0.265 29.368 29.700 -0.111 0.000 0.745 171 E HN 0.228 nan 8.360 nan 0.000 0.458 172 A N 1.484 124.236 122.820 -0.113 0.000 1.858 172 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 172 A C 2.361 179.924 177.584 -0.035 0.000 1.190 172 A CA 1.260 53.242 52.037 -0.092 0.000 0.617 172 A CB -0.769 18.144 19.000 -0.144 0.000 0.827 172 A HN 0.165 nan 8.150 nan 0.000 0.443 173 I N -0.282 120.280 120.570 -0.013 0.000 2.118 173 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 173 I C 2.457 178.561 176.117 -0.023 0.000 1.070 173 I CA 1.473 62.771 61.300 -0.002 0.000 1.327 173 I CB -0.365 37.633 38.000 -0.004 0.000 1.034 173 I HN 0.321 nan 8.210 nan 0.000 0.405 174 L N 0.309 121.512 121.223 -0.034 0.000 2.079 174 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 174 L C 2.809 179.664 176.870 -0.025 0.000 1.081 174 L CA 1.338 56.158 54.840 -0.034 0.000 0.752 174 L CB -0.747 41.289 42.059 -0.037 0.000 0.896 174 L HN 0.273 nan 8.230 nan 0.000 0.433 175 A N -0.087 122.716 122.820 -0.029 0.000 1.972 175 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 175 A C 2.415 179.995 177.584 -0.006 0.000 1.169 175 A CA 1.707 53.729 52.037 -0.024 0.000 0.635 175 A CB -0.531 18.449 19.000 -0.033 0.000 0.810 175 A HN 0.422 nan 8.150 nan 0.000 0.446 176 A N -1.183 121.637 122.820 0.001 0.000 2.123 176 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 176 A C 1.908 179.508 177.584 0.028 0.000 1.152 176 A CA 0.959 53.005 52.037 0.016 0.000 0.728 176 A CB -0.222 18.792 19.000 0.023 0.000 0.814 176 A HN 0.452 nan 8.150 nan 0.000 0.464 177 L N -1.813 119.421 121.223 0.019 0.000 2.500 177 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 177 L C 2.162 179.045 176.870 0.021 0.000 1.057 177 L CA 0.366 55.224 54.840 0.030 0.000 0.854 177 L CB -0.307 41.765 42.059 0.021 0.000 1.078 177 L HN 0.318 nan 8.230 nan 0.000 0.480 178 E N 0.719 120.923 120.200 0.006 0.000 2.106 178 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 178 E C -1.390 175.213 176.600 0.006 0.000 0.984 178 E CA -0.008 56.394 56.400 0.003 0.000 0.806 178 E CB -1.123 28.573 29.700 -0.006 0.000 0.750 178 E HN 0.351 nan 8.360 nan 0.000 0.458 179 P HA -0.074 nan 4.420 nan 0.000 0.263 179 P C -2.084 175.223 177.300 0.011 0.000 1.175 179 P CA -0.344 62.760 63.100 0.007 0.000 0.761 179 P CB 0.331 32.036 31.700 0.009 0.000 0.794 180 P HA -0.170 nan 4.420 nan 0.000 0.215 180 P C 0.488 177.796 177.300 0.013 0.000 1.157 180 P CA 1.357 64.464 63.100 0.011 0.000 0.868 180 P CB -0.203 31.501 31.700 0.008 0.000 0.788 181 E N 0.598 120.806 120.200 0.013 0.000 2.425 181 E HA 0.053 4.403 4.350 -0.000 0.000 0.258 181 E C -2.291 174.319 176.600 0.017 0.000 1.151 181 E CA -1.698 54.711 56.400 0.014 0.000 0.958 181 E CB -1.252 28.457 29.700 0.015 0.000 0.968 181 E HN 0.058 nan 8.360 nan 0.000 0.451 182 P HA 0.013 nan 4.420 nan 0.000 0.267 182 P C 0.257 177.570 177.300 0.022 0.000 1.200 182 P CA 0.027 63.139 63.100 0.019 0.000 0.772 182 P CB 0.424 32.134 31.700 0.016 0.000 0.855 183 K N 2.007 122.422 120.400 0.025 0.000 2.097 183 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 183 K C 1.835 178.448 176.600 0.023 0.000 1.049 183 K CA 1.386 57.689 56.287 0.027 0.000 0.933 183 K CB -0.173 32.347 32.500 0.033 0.000 0.717 183 K HN 0.385 nan 8.250 nan 0.000 0.442 184 K N 1.003 121.415 120.400 0.020 0.000 2.160 184 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 184 K C 1.966 178.578 176.600 0.019 0.000 1.047 184 K CA 1.663 57.961 56.287 0.017 0.000 0.930 184 K CB 0.022 32.531 32.500 0.015 0.000 0.720 184 K HN 0.023 nan 8.250 nan 0.000 0.450 185 S N 0.418 116.130 115.700 0.020 0.000 2.368 185 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 185 S C 1.691 176.308 174.600 0.028 0.000 1.030 185 S CA 1.158 59.371 58.200 0.022 0.000 0.999 185 S CB -0.123 63.090 63.200 0.020 0.000 0.844 185 S HN 0.393 nan 8.310 nan 0.000 0.459 186 R N 0.658 121.176 120.500 0.031 0.000 2.246 186 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 186 R C 1.021 177.348 176.300 0.044 0.000 0.984 186 R CA -0.056 56.070 56.100 0.043 0.000 1.015 186 R CB 0.042 30.367 30.300 0.042 0.000 0.930 186 R HN 0.199 nan 8.270 nan 0.000 0.475 187 R N 1.455 121.971 120.500 0.028 0.000 2.484 187 R HA -0.006 4.333 4.340 -0.000 0.000 0.293 187 R C -0.404 175.914 176.300 0.031 0.000 1.023 187 R CA -0.071 56.038 56.100 0.015 0.000 1.037 187 R CB 0.398 30.702 30.300 0.006 0.000 0.951 187 R HN 0.098 nan 8.270 nan 0.000 0.418 188 c N 5.853 124.475 118.600 0.037 0.000 2.596 188 c HA 0.196 4.766 4.570 -0.000 0.000 0.414 188 c C 0.285 174.411 174.090 0.060 0.000 1.396 188 c CA -0.430 55.945 56.329 0.076 0.000 1.698 188 c CB -0.686 41.900 42.510 0.127 0.000 2.572 188 c HN 0.614 nan 8.230 nan 0.000 0.604 189 V N 7.219 127.170 119.914 0.061 0.000 2.304 189 V HA 0.668 4.788 4.120 -0.000 0.000 0.278 189 V C -0.430 175.700 176.094 0.060 0.000 1.018 189 V CA -0.335 61.995 62.300 0.050 0.000 0.814 189 V CB 0.343 32.185 31.823 0.033 0.000 1.021 189 V HN 0.835 nan 8.190 nan 0.000 0.440 190 L N 0.000 121.270 121.223 0.078 0.000 2.949 190 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 190 L CA 0.000 54.895 54.840 0.092 0.000 0.813 190 L CB 0.000 42.153 42.059 0.156 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502