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 2c4i_1_A DATA FIRST_RESID 5 DATA SEQUENCE TQPTFGFTVN WKFSESTTVF TGQcFIDRNG KEVLKTMWLL RSSVNDIGDD DATA SEQUENCE WKATRVGINI FTRLXXXXXX XXXXXXXKcS LTGKWTNDLG SNMTIGAVNS DATA SEQUENCE RGEFTGTYIT AVTATSNEIK ESPLHGTQNT IXXXXGSTTV FTGQcFIDRN DATA SEQUENCE GKEVLKTMWL LRSSVNDIGD DWKATRVGIN IFTRLXXXXX XXXXXSARKc DATA SEQUENCE SLTGKWTNDL GSNMTIGAVN SRGEFTGTYI TAVTATSNEI KESPLHGTQN DATA SEQUENCE TINKRTQPTF GFTVNWKFS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.686 174.700 -0.023 0.000 1.109 5 T CA 0.000 62.106 62.100 0.010 0.000 1.349 5 T CB 0.000 68.876 68.868 0.013 0.000 0.612 6 Q N 3.139 122.901 119.800 -0.065 0.000 2.392 6 Q HA 0.437 4.771 4.340 -0.010 0.000 0.262 6 Q C -2.201 173.749 176.000 -0.084 0.000 1.003 6 Q CA -1.065 54.693 55.803 -0.075 0.000 0.888 6 Q CB 0.490 29.167 28.738 -0.102 0.000 1.260 6 Q HN 0.278 nan 8.270 nan 0.000 0.435 7 P HA 0.184 nan 4.420 nan 0.000 0.279 7 P C -0.943 176.379 177.300 0.038 0.000 1.276 7 P CA -0.594 62.515 63.100 0.015 0.000 0.801 7 P CB 0.498 32.231 31.700 0.055 0.000 1.127 8 T N -1.957 112.620 114.554 0.037 0.000 2.918 8 T HA 0.712 5.056 4.350 -0.010 0.000 0.283 8 T C -0.357 174.423 174.700 0.132 0.000 1.001 8 T CA -0.396 61.699 62.100 -0.008 0.000 1.041 8 T CB -0.015 68.828 68.868 -0.042 0.000 1.028 8 T HN 0.391 nan 8.240 nan 0.000 0.511 9 F N -1.717 118.282 119.950 0.081 0.000 2.643 9 F HA 0.893 5.414 4.527 -0.010 0.000 0.314 9 F C -0.297 175.599 175.800 0.159 0.000 1.096 9 F CA -1.267 56.832 58.000 0.164 0.000 0.953 9 F CB 1.286 40.437 39.000 0.252 0.000 1.345 9 F HN 0.953 nan 8.300 nan 0.000 0.468 10 G N 0.484 109.501 108.800 0.361 0.000 2.660 10 G HA2 0.742 4.696 3.960 -0.010 0.000 0.294 10 G HA3 0.742 4.696 3.960 -0.010 0.000 0.294 10 G C -2.157 172.994 174.900 0.418 0.000 1.369 10 G CA -0.968 44.273 45.100 0.235 0.000 0.912 10 G HN 1.101 nan 8.290 nan 0.000 0.479 11 F N -1.523 118.597 119.950 0.282 0.000 2.645 11 F HA 0.826 5.347 4.527 -0.010 0.000 0.310 11 F C -0.580 175.316 175.800 0.159 0.000 1.102 11 F CA -1.256 56.841 58.000 0.162 0.000 0.952 11 F CB 1.576 40.705 39.000 0.214 0.000 1.326 11 F HN 0.426 nan 8.300 nan 0.000 0.456 12 T N 2.007 116.735 114.554 0.291 0.000 2.779 12 T HA 0.584 4.928 4.350 -0.010 0.000 0.280 12 T C -0.878 173.892 174.700 0.117 0.000 0.987 12 T CA -0.625 61.567 62.100 0.152 0.000 0.966 12 T CB 1.579 70.501 68.868 0.090 0.000 0.933 12 T HN 0.570 nan 8.240 nan 0.000 0.442 13 V N 4.142 124.014 119.914 -0.070 0.000 2.333 13 V HA 0.316 4.430 4.120 -0.010 0.000 0.274 13 V C 0.458 176.170 176.094 -0.638 0.000 1.028 13 V CA -0.985 61.033 62.300 -0.470 0.000 0.851 13 V CB 0.834 32.063 31.823 -0.990 0.000 1.000 13 V HN 0.751 nan 8.190 nan 0.000 0.456 14 N N 5.414 123.891 118.700 -0.371 0.000 2.605 14 N HA 0.133 4.867 4.740 -0.010 0.000 0.258 14 N C -0.390 174.989 175.510 -0.217 0.000 1.156 14 N CA -0.459 52.462 53.050 -0.214 0.000 1.008 14 N CB 0.068 38.544 38.487 -0.019 0.000 1.354 14 N HN 0.602 nan 8.380 nan 0.000 0.509 15 W N 2.895 124.153 121.300 -0.070 0.000 2.295 15 W HA 0.081 4.736 4.660 -0.009 0.000 0.335 15 W C 1.367 177.786 176.519 -0.168 0.000 1.351 15 W CA -0.718 56.508 57.345 -0.199 0.000 1.273 15 W CB 0.649 29.820 29.460 -0.483 0.000 1.214 15 W HN 0.179 nan 8.180 nan 0.000 0.563 16 K N 3.236 123.760 120.400 0.206 0.000 2.358 16 K HA 0.097 4.411 4.320 -0.010 0.000 0.197 16 K C 0.531 177.272 176.600 0.235 0.000 1.025 16 K CA 0.133 56.539 56.287 0.198 0.000 1.104 16 K CB -0.216 32.420 32.500 0.226 0.000 0.855 16 K HN 0.640 nan 8.250 nan 0.000 0.531 17 F N -1.126 118.924 119.950 0.166 0.000 2.746 17 F HA 0.344 4.865 4.527 -0.009 0.000 0.320 17 F C 0.349 176.185 175.800 0.061 0.000 1.097 17 F CA -0.872 57.185 58.000 0.094 0.000 1.195 17 F CB 0.209 39.252 39.000 0.073 0.000 1.056 17 F HN -0.140 nan 8.300 nan 0.000 0.562 18 S N -0.729 114.802 115.700 -0.281 0.000 2.688 18 S HA 0.391 4.855 4.470 -0.010 0.000 0.275 18 S C -0.204 174.333 174.600 -0.106 0.000 1.175 18 S CA -0.782 57.305 58.200 -0.188 0.000 0.818 18 S CB 1.586 64.595 63.200 -0.318 0.000 1.157 18 S HN 0.198 nan 8.310 nan 0.000 0.482 19 E N 0.657 120.818 120.200 -0.065 0.000 2.437 19 E HA 0.252 4.596 4.350 -0.010 0.000 0.189 19 E C -0.167 176.422 176.600 -0.018 0.000 1.054 19 E CA -0.108 56.278 56.400 -0.025 0.000 0.874 19 E CB 0.379 30.069 29.700 -0.017 0.000 1.011 19 E HN 0.485 nan 8.360 nan 0.000 0.474 20 S N 0.237 115.922 115.700 -0.025 0.000 2.669 20 S HA 0.408 4.872 4.470 -0.010 0.000 0.270 20 S C 0.145 174.859 174.600 0.190 0.000 1.225 20 S CA -0.503 57.715 58.200 0.029 0.000 0.991 20 S CB 1.680 64.848 63.200 -0.054 0.000 0.987 20 S HN -0.044 nan 8.310 nan 0.000 0.552 21 T N 1.638 116.289 114.554 0.162 0.000 2.912 21 T HA 0.558 4.902 4.350 -0.010 0.000 0.299 21 T C -0.830 173.961 174.700 0.152 0.000 1.052 21 T CA -0.570 61.607 62.100 0.130 0.000 0.996 21 T CB 1.761 70.628 68.868 -0.002 0.000 1.070 21 T HN 0.508 nan 8.240 nan 0.000 0.465 22 T N 2.247 116.881 114.554 0.133 0.000 2.829 22 T HA 0.672 5.016 4.350 -0.010 0.000 0.280 22 T C -0.062 174.614 174.700 -0.040 0.000 0.999 22 T CA -0.720 61.426 62.100 0.077 0.000 0.983 22 T CB 1.292 70.285 68.868 0.209 0.000 0.968 22 T HN 0.619 nan 8.240 nan 0.000 0.446 23 V N 0.587 120.437 119.914 -0.105 0.000 2.581 23 V HA 0.858 4.973 4.120 -0.010 0.000 0.303 23 V C -1.216 174.732 176.094 -0.242 0.000 1.041 23 V CA -1.006 61.230 62.300 -0.106 0.000 0.907 23 V CB 1.155 32.929 31.823 -0.081 0.000 0.994 23 V HN 0.761 nan 8.190 nan 0.000 0.442 24 F N 1.529 121.262 119.950 -0.361 0.000 2.532 24 F HA 0.797 5.318 4.527 -0.010 0.000 0.321 24 F C 0.372 175.954 175.800 -0.364 0.000 1.089 24 F CA -0.305 57.466 58.000 -0.381 0.000 0.926 24 F CB 2.550 40.983 39.000 -0.944 0.000 1.168 24 F HN 0.795 nan 8.300 nan 0.000 0.459 25 T N 1.148 115.661 114.554 -0.068 0.000 2.900 25 T HA 0.828 5.172 4.350 -0.010 0.000 0.303 25 T C -0.446 174.045 174.700 -0.348 0.000 1.142 25 T CA -0.018 61.946 62.100 -0.227 0.000 1.007 25 T CB 1.625 70.404 68.868 -0.148 0.000 1.156 25 T HN 1.034 nan 8.240 nan 0.000 0.490 26 G N 1.642 109.976 108.800 -0.777 0.000 2.441 26 G HA2 0.482 4.436 3.960 -0.010 0.000 0.225 26 G HA3 0.482 4.436 3.960 -0.010 0.000 0.225 26 G C -1.883 172.567 174.900 -0.750 0.000 1.200 26 G CA -0.399 44.358 45.100 -0.571 0.000 0.947 26 G HN 0.803 nan 8.290 nan 0.000 0.484 27 Q N -1.150 118.476 119.800 -0.289 0.000 2.320 27 Q HA 0.487 4.822 4.340 -0.010 0.000 0.272 27 Q C -1.408 174.534 176.000 -0.097 0.000 1.023 27 Q CA -0.685 55.009 55.803 -0.180 0.000 0.855 27 Q CB 2.536 31.067 28.738 -0.346 0.000 1.367 27 Q HN 0.898 nan 8.270 nan 0.000 0.406 28 c N 3.958 122.515 118.600 -0.073 0.000 2.452 28 c HA 0.696 5.260 4.570 -0.010 0.000 0.379 28 c C -1.013 172.862 174.090 -0.358 0.000 1.275 28 c CA -0.132 56.147 56.329 -0.083 0.000 2.056 28 c CB -0.672 41.829 42.510 -0.015 0.000 2.506 28 c HN 0.661 nan 8.230 nan 0.000 0.560 29 F N 5.203 125.238 119.950 0.142 0.000 2.540 29 F HA 0.552 5.073 4.527 -0.009 0.000 0.317 29 F C 0.242 176.114 175.800 0.119 0.000 1.104 29 F CA -0.730 57.340 58.000 0.117 0.000 0.913 29 F CB 1.224 40.289 39.000 0.109 0.000 1.170 29 F HN 0.327 nan 8.300 nan 0.000 0.450 30 I N 2.738 123.471 120.570 0.271 0.000 2.317 30 I HA 0.208 4.372 4.170 -0.010 0.000 0.286 30 I C -0.199 176.025 176.117 0.178 0.000 1.119 30 I CA 0.061 61.474 61.300 0.189 0.000 1.228 30 I CB 0.319 38.395 38.000 0.126 0.000 1.476 30 I HN 0.610 nan 8.210 nan 0.000 0.514 31 D N 2.990 123.496 120.400 0.178 0.000 2.736 31 D HA 0.126 4.760 4.640 -0.010 0.000 0.251 31 D C 0.968 177.322 176.300 0.089 0.000 1.348 31 D CA -0.132 53.941 54.000 0.123 0.000 1.160 31 D CB 0.430 41.286 40.800 0.094 0.000 0.928 31 D HN 0.158 nan 8.370 nan 0.000 0.228 32 R N 1.253 121.800 120.500 0.078 0.000 3.209 32 R HA -0.136 4.198 4.340 -0.010 0.000 0.307 32 R C -0.374 175.960 176.300 0.057 0.000 0.723 32 R CA 0.542 56.679 56.100 0.061 0.000 1.087 32 R CB -0.888 29.449 30.300 0.063 0.000 0.904 32 R HN 0.439 nan 8.270 nan 0.000 0.383 33 N N 2.798 121.525 118.700 0.045 0.000 2.686 33 N HA -0.265 4.469 4.740 -0.010 0.000 0.249 33 N C 0.814 176.345 175.510 0.036 0.000 1.082 33 N CA 1.241 54.312 53.050 0.035 0.000 0.725 33 N CB -0.950 37.554 38.487 0.028 0.000 1.009 33 N HN 0.972 nan 8.380 nan 0.000 0.545 34 G N -1.150 107.679 108.800 0.047 0.000 2.195 34 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.246 34 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.246 34 G C 0.089 175.021 174.900 0.054 0.000 0.984 34 G CA 0.644 45.772 45.100 0.046 0.000 0.633 34 G HN 0.500 nan 8.290 nan 0.000 0.525 35 K N 1.108 121.547 120.400 0.064 0.000 2.237 35 K HA 0.472 4.786 4.320 -0.010 0.000 0.270 35 K C 0.343 177.020 176.600 0.129 0.000 1.015 35 K CA -0.051 56.282 56.287 0.077 0.000 0.949 35 K CB 0.614 33.158 32.500 0.074 0.000 0.976 35 K HN 0.447 nan 8.250 nan 0.000 0.472 36 E N 1.043 121.337 120.200 0.157 0.000 2.231 36 E HA 0.368 4.712 4.350 -0.010 0.000 0.277 36 E C -1.296 175.527 176.600 0.371 0.000 0.999 36 E CA -0.775 55.783 56.400 0.263 0.000 0.827 36 E CB 2.136 32.015 29.700 0.299 0.000 1.101 36 E HN 0.120 nan 8.360 nan 0.000 0.393 37 V N 4.175 124.320 119.914 0.386 0.000 2.808 37 V HA 0.376 4.490 4.120 -0.010 0.000 0.308 37 V C -1.596 174.709 176.094 0.352 0.000 1.099 37 V CA -0.686 61.850 62.300 0.393 0.000 0.920 37 V CB 1.429 33.440 31.823 0.313 0.000 1.014 37 V HN 0.551 nan 8.190 nan 0.000 0.425 38 L N 6.888 128.277 121.223 0.277 0.000 2.272 38 L HA 0.625 4.959 4.340 -0.010 0.000 0.289 38 L C -0.204 176.923 176.870 0.428 0.000 1.032 38 L CA -0.711 54.282 54.840 0.255 0.000 0.810 38 L CB 1.423 43.467 42.059 -0.025 0.000 1.205 38 L HN 0.461 nan 8.230 nan 0.000 0.422 39 K N 3.215 123.880 120.400 0.443 0.000 2.263 39 K HA 0.467 4.781 4.320 -0.010 0.000 0.272 39 K C -0.063 176.731 176.600 0.325 0.000 1.033 39 K CA -0.258 56.261 56.287 0.387 0.000 0.884 39 K CB 1.815 34.566 32.500 0.417 0.000 1.107 39 K HN 0.730 nan 8.250 nan 0.000 0.460 40 T N -0.058 114.711 114.554 0.360 0.000 2.906 40 T HA 0.715 5.059 4.350 -0.010 0.000 0.295 40 T C -0.012 174.833 174.700 0.241 0.000 1.075 40 T CA -0.945 61.347 62.100 0.321 0.000 1.005 40 T CB 1.552 70.787 68.868 0.611 0.000 1.136 40 T HN 0.328 nan 8.240 nan 0.000 0.498 41 M N 2.074 121.740 119.600 0.110 0.000 2.591 41 M HA 0.593 5.067 4.480 -0.010 0.000 0.306 41 M C -1.224 175.032 176.300 -0.073 0.000 1.190 41 M CA -0.784 54.473 55.300 -0.072 0.000 0.889 41 M CB 2.541 35.055 32.600 -0.143 0.000 1.728 41 M HN 0.827 nan 8.290 nan 0.000 0.458 42 W N 1.804 122.972 121.300 -0.219 0.000 2.962 42 W HA 0.780 5.434 4.660 -0.010 0.000 0.341 42 W C -2.522 173.807 176.519 -0.316 0.000 1.155 42 W CA -1.020 56.049 57.345 -0.459 0.000 1.165 42 W CB 0.817 29.691 29.460 -0.976 0.000 1.435 42 W HN 0.506 nan 8.180 nan 0.000 0.546 43 L N 3.361 124.618 121.223 0.057 0.000 2.333 43 L HA 0.394 4.728 4.340 -0.010 0.000 0.280 43 L C -0.675 176.287 176.870 0.154 0.000 1.004 43 L CA -1.049 53.843 54.840 0.088 0.000 0.820 43 L CB 1.758 43.780 42.059 -0.062 0.000 1.247 43 L HN 0.275 nan 8.230 nan 0.000 0.416 44 L N 4.331 125.710 121.223 0.260 0.000 2.262 44 L HA 0.498 4.833 4.340 -0.010 0.000 0.288 44 L C -0.218 176.668 176.870 0.028 0.000 1.035 44 L CA -0.263 54.636 54.840 0.098 0.000 0.820 44 L CB 0.947 43.018 42.059 0.020 0.000 1.204 44 L HN 0.526 nan 8.230 nan 0.000 0.424 45 R N 3.407 123.900 120.500 -0.012 0.000 2.255 45 R HA 0.584 4.918 4.340 -0.010 0.000 0.326 45 R C -0.780 175.486 176.300 -0.056 0.000 0.986 45 R CA -0.011 56.054 56.100 -0.058 0.000 0.847 45 R CB 0.886 31.114 30.300 -0.121 0.000 1.111 45 R HN 0.752 nan 8.270 nan 0.000 0.452 46 S N 1.946 117.606 115.700 -0.067 0.000 2.616 46 S HA 0.257 4.721 4.470 -0.010 0.000 0.277 46 S C -0.574 173.989 174.600 -0.063 0.000 1.234 46 S CA -0.578 57.580 58.200 -0.070 0.000 1.028 46 S CB 1.419 64.572 63.200 -0.079 0.000 0.988 46 S HN 0.672 nan 8.310 nan 0.000 0.522 47 S N 2.080 117.748 115.700 -0.054 0.000 2.505 47 S HA 0.409 4.874 4.470 -0.010 0.000 0.276 47 S C -0.136 174.459 174.600 -0.007 0.000 1.274 47 S CA -0.779 57.396 58.200 -0.041 0.000 1.053 47 S CB -0.488 62.691 63.200 -0.035 0.000 0.919 47 S HN 0.575 nan 8.310 nan 0.000 0.490 48 V N 3.319 123.260 119.914 0.046 0.000 2.881 48 V HA 0.560 4.674 4.120 -0.010 0.000 0.316 48 V C 0.634 176.822 176.094 0.156 0.000 1.070 48 V CA -0.807 61.546 62.300 0.089 0.000 0.976 48 V CB 1.338 33.219 31.823 0.097 0.000 1.038 48 V HN 0.905 nan 8.190 nan 0.000 0.446 49 N N 0.974 119.747 118.700 0.121 0.000 2.376 49 N HA 0.080 4.814 4.740 -0.010 0.000 0.177 49 N C -0.600 175.018 175.510 0.180 0.000 1.024 49 N CA 1.007 54.134 53.050 0.129 0.000 0.893 49 N CB 0.067 38.601 38.487 0.078 0.000 0.980 49 N HN 1.003 nan 8.380 nan 0.000 0.439 50 D N -1.470 119.030 120.400 0.168 0.000 2.661 50 D HA 0.180 4.815 4.640 -0.010 0.000 0.228 50 D C 0.335 176.565 176.300 -0.116 0.000 1.183 50 D CA -0.750 53.300 54.000 0.084 0.000 0.844 50 D CB 1.007 41.828 40.800 0.033 0.000 1.555 50 D HN -0.194 nan 8.370 nan 0.000 0.453 51 I N 0.750 121.027 120.570 -0.488 0.000 2.423 51 I HA -0.086 4.078 4.170 -0.010 0.000 0.254 51 I C 2.004 177.911 176.117 -0.350 0.000 1.151 51 I CA 1.542 62.277 61.300 -0.943 0.000 1.421 51 I CB -0.088 37.404 38.000 -0.846 0.000 1.079 51 I HN 0.708 nan 8.210 nan 0.000 0.431 52 G N -0.410 108.306 108.800 -0.140 0.000 2.470 52 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.220 52 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.220 52 G C 1.085 176.065 174.900 0.133 0.000 1.121 52 G CA 0.787 45.894 45.100 0.012 0.000 0.766 52 G HN 0.357 nan 8.290 nan 0.000 0.553 53 D N -0.349 120.078 120.400 0.045 0.000 2.349 53 D HA 0.059 4.693 4.640 -0.010 0.000 0.214 53 D C 1.545 177.758 176.300 -0.145 0.000 1.063 53 D CA 0.014 54.008 54.000 -0.011 0.000 0.847 53 D CB 0.334 41.114 40.800 -0.032 0.000 0.933 53 D HN 0.268 nan 8.370 nan 0.000 0.513 54 D N 0.759 121.146 120.400 -0.022 0.000 2.133 54 D HA -0.191 4.443 4.640 -0.010 0.000 0.195 54 D C 2.118 178.411 176.300 -0.012 0.000 0.997 54 D CA 1.196 55.219 54.000 0.039 0.000 0.840 54 D CB -0.112 40.719 40.800 0.052 0.000 0.947 54 D HN 0.343 nan 8.370 nan 0.000 0.452 55 W N 1.919 123.227 121.300 0.012 0.000 2.313 55 W HA -0.228 4.426 4.660 -0.010 0.000 0.293 55 W C 0.944 177.465 176.519 0.004 0.000 1.216 55 W CA 1.305 58.652 57.345 0.003 0.000 1.223 55 W CB -0.766 28.688 29.460 -0.010 0.000 1.138 55 W HN 0.196 nan 8.180 nan 0.000 0.535 56 K N 0.298 120.014 120.400 -1.139 0.000 2.372 56 K HA 0.523 4.838 4.320 -0.010 0.000 0.200 56 K C 1.701 178.013 176.600 -0.480 0.000 1.022 56 K CA 0.595 56.232 56.287 -1.083 0.000 1.125 56 K CB -0.001 31.476 32.500 -1.705 0.000 0.855 56 K HN -0.026 nan 8.250 nan 0.000 0.524 57 A N 1.147 123.791 122.820 -0.294 0.000 2.238 57 A HA 0.069 4.384 4.320 -0.010 0.000 0.208 57 A C 0.255 177.776 177.584 -0.105 0.000 1.177 57 A CA 0.313 52.254 52.037 -0.160 0.000 0.804 57 A CB -0.020 18.937 19.000 -0.071 0.000 0.823 57 A HN 0.240 nan 8.150 nan 0.000 0.482 58 T N 0.846 115.343 114.554 -0.096 0.000 2.815 58 T HA 0.473 4.818 4.350 -0.010 0.000 0.289 58 T C -0.205 174.473 174.700 -0.036 0.000 1.000 58 T CA -0.491 61.575 62.100 -0.057 0.000 0.958 58 T CB 1.309 70.140 68.868 -0.061 0.000 0.944 58 T HN 0.369 nan 8.240 nan 0.000 0.442 59 R N 1.298 121.813 120.500 0.025 0.000 2.674 59 R HA 0.841 5.175 4.340 -0.010 0.000 0.266 59 R C -0.874 175.445 176.300 0.030 0.000 1.016 59 R CA -0.885 55.257 56.100 0.069 0.000 1.062 59 R CB 1.812 32.232 30.300 0.200 0.000 1.142 59 R HN 0.384 nan 8.270 nan 0.000 0.517 60 V N 0.357 120.146 119.914 -0.207 0.000 2.925 60 V HA 0.891 5.005 4.120 -0.010 0.000 0.311 60 V C -0.652 174.758 176.094 -1.140 0.000 1.104 60 V CA -0.062 61.871 62.300 -0.612 0.000 0.954 60 V CB 1.992 33.588 31.823 -0.379 0.000 1.022 60 V HN 0.959 nan 8.190 nan 0.000 0.427 61 G N 4.344 112.002 108.800 -1.903 0.000 2.490 61 G HA2 0.593 4.547 3.960 -0.010 0.000 0.308 61 G HA3 0.593 4.547 3.960 -0.010 0.000 0.308 61 G C -1.639 172.502 174.900 -1.264 0.000 1.286 61 G CA -0.094 44.142 45.100 -1.440 0.000 0.825 61 G HN 1.479 nan 8.290 nan 0.000 0.479 62 I N -2.528 117.763 120.570 -0.464 0.000 2.957 62 I HA 0.858 5.022 4.170 -0.010 0.000 0.310 62 I C -0.751 175.595 176.117 0.382 0.000 1.063 62 I CA -1.246 60.023 61.300 -0.052 0.000 1.033 62 I CB 2.391 40.398 38.000 0.012 0.000 1.230 62 I HN 0.479 nan 8.210 nan 0.000 0.447 63 N N 2.379 121.346 118.700 0.445 0.000 2.264 63 N HA 0.599 5.333 4.740 -0.010 0.000 0.288 63 N C -1.639 174.008 175.510 0.227 0.000 1.094 63 N CA -0.662 52.578 53.050 0.317 0.000 0.817 63 N CB 2.017 40.702 38.487 0.331 0.000 1.604 63 N HN 0.423 nan 8.380 nan 0.000 0.473 64 I N 2.555 123.169 120.570 0.074 0.000 2.339 64 I HA 0.376 4.540 4.170 -0.010 0.000 0.290 64 I C -0.712 175.415 176.117 0.017 0.000 0.994 64 I CA -0.488 60.896 61.300 0.141 0.000 1.191 64 I CB -0.112 37.969 38.000 0.136 0.000 1.343 64 I HN 0.445 nan 8.210 nan 0.000 0.458 65 F N 4.196 124.268 119.950 0.203 0.000 2.421 65 F HA 0.568 5.089 4.527 -0.009 0.000 0.337 65 F C 0.926 176.934 175.800 0.348 0.000 1.105 65 F CA -0.437 57.693 58.000 0.217 0.000 1.049 65 F CB 1.956 40.992 39.000 0.060 0.000 1.139 65 F HN 0.489 nan 8.300 nan 0.000 0.479 66 T N 0.115 115.006 114.554 0.563 0.000 2.907 66 T HA 0.566 4.910 4.350 -0.010 0.000 0.290 66 T C -0.213 174.695 174.700 0.348 0.000 1.066 66 T CA -1.346 61.039 62.100 0.475 0.000 1.012 66 T CB 1.533 70.543 68.868 0.237 0.000 1.184 66 T HN 0.337 nan 8.240 nan 0.000 0.522 67 R N 0.498 120.994 120.500 -0.007 0.000 2.594 67 R HA 0.452 4.786 4.340 -0.010 0.000 0.272 67 R C -0.138 176.058 176.300 -0.173 0.000 1.074 67 R CA -0.512 55.370 56.100 -0.363 0.000 1.105 67 R CB 0.571 30.602 30.300 -0.449 0.000 1.008 67 R HN 0.661 nan 8.270 nan 0.000 0.472 83 c N 2.550 121.166 118.600 0.027 0.000 2.627 83 c HA 0.385 4.949 4.570 -0.010 0.000 0.369 83 c C 0.263 174.383 174.090 0.050 0.000 1.246 83 c CA -0.255 56.107 56.329 0.055 0.000 1.663 83 c CB -1.012 41.526 42.510 0.047 0.000 1.778 83 c HN 0.645 nan 8.230 nan 0.000 0.516 84 S N 1.456 117.180 115.700 0.039 0.000 2.537 84 S HA 0.181 4.645 4.470 -0.010 0.000 0.286 84 S C 1.190 175.819 174.600 0.049 0.000 1.299 84 S CA -0.139 58.063 58.200 0.004 0.000 1.067 84 S CB 0.399 63.587 63.200 -0.020 0.000 0.864 84 S HN 0.699 nan 8.310 nan 0.000 0.494 85 L N 3.716 124.868 121.223 -0.117 0.000 2.240 85 L HA 0.026 4.360 4.340 -0.010 0.000 0.211 85 L C 1.358 178.183 176.870 -0.076 0.000 1.106 85 L CA 0.313 55.003 54.840 -0.250 0.000 0.793 85 L CB -0.860 40.712 42.059 -0.812 0.000 0.927 85 L HN 0.563 nan 8.230 nan 0.000 0.446 86 T N 0.999 115.470 114.554 -0.138 0.000 2.905 86 T HA 0.365 4.709 4.350 -0.010 0.000 0.299 86 T C 0.537 175.184 174.700 -0.088 0.000 1.024 86 T CA 0.831 62.862 62.100 -0.115 0.000 1.151 86 T CB 0.570 69.375 68.868 -0.105 0.000 0.987 86 T HN 0.612 nan 8.240 nan 0.000 0.535 87 G N 2.498 111.225 108.800 -0.122 0.000 2.316 87 G HA2 0.111 4.065 3.960 -0.010 0.000 0.349 87 G HA3 0.111 4.065 3.960 -0.010 0.000 0.349 87 G C -1.742 173.000 174.900 -0.263 0.000 1.274 87 G CA -1.100 43.854 45.100 -0.243 0.000 1.018 87 G HN 0.673 nan 8.290 nan 0.000 0.486 88 K N -0.623 119.531 120.400 -0.409 0.000 2.221 88 K HA 0.637 4.951 4.320 -0.010 0.000 0.258 88 K C -1.378 174.971 176.600 -0.418 0.000 0.944 88 K CA -0.442 55.682 56.287 -0.272 0.000 0.823 88 K CB 2.158 34.549 32.500 -0.181 0.000 1.113 88 K HN 0.476 nan 8.250 nan 0.000 0.431 89 W N 0.124 121.366 121.300 -0.097 0.000 2.962 89 W HA 0.413 5.067 4.660 -0.010 0.000 0.341 89 W C -0.110 176.445 176.519 0.060 0.000 1.155 89 W CA -0.654 56.692 57.345 0.002 0.000 1.165 89 W CB 2.158 31.622 29.460 0.007 0.000 1.435 89 W HN 0.327 nan 8.180 nan 0.000 0.546 90 T N 1.944 116.713 114.554 0.358 0.000 2.900 90 T HA 0.487 4.832 4.350 -0.010 0.000 0.295 90 T C -0.593 174.190 174.700 0.140 0.000 1.044 90 T CA -0.567 61.647 62.100 0.190 0.000 0.995 90 T CB 0.647 69.564 68.868 0.081 0.000 1.072 90 T HN 0.505 nan 8.240 nan 0.000 0.473 91 N N 1.456 120.104 118.700 -0.087 0.000 2.619 91 N HA 0.329 5.063 4.740 -0.010 0.000 0.294 91 N C 0.811 176.247 175.510 -0.122 0.000 1.279 91 N CA -0.623 52.236 53.050 -0.318 0.000 0.867 91 N CB 0.435 38.339 38.487 -0.971 0.000 1.329 91 N HN 0.633 nan 8.380 nan 0.000 0.557 92 D N -0.524 119.814 120.400 -0.103 0.000 2.309 92 D HA -0.133 4.501 4.640 -0.010 0.000 0.212 92 D C 1.054 177.358 176.300 0.006 0.000 0.968 92 D CA 0.836 54.826 54.000 -0.016 0.000 0.882 92 D CB -0.050 40.758 40.800 0.014 0.000 0.918 92 D HN 0.475 nan 8.370 nan 0.000 0.503 93 L N -0.412 120.814 121.223 0.004 0.000 2.592 93 L HA 0.249 4.583 4.340 -0.010 0.000 0.227 93 L C 1.658 178.540 176.870 0.021 0.000 1.127 93 L CA 0.435 55.293 54.840 0.031 0.000 0.884 93 L CB 0.048 42.144 42.059 0.061 0.000 1.065 93 L HN 0.252 nan 8.230 nan 0.000 0.457 94 G N -0.473 108.330 108.800 0.005 0.000 2.176 94 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.253 94 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.253 94 G C 0.331 175.235 174.900 0.007 0.000 0.979 94 G CA 0.276 45.379 45.100 0.006 0.000 0.641 94 G HN 0.328 nan 8.290 nan 0.000 0.530 95 S N -0.019 115.689 115.700 0.013 0.000 2.593 95 S HA 0.514 4.978 4.470 -0.010 0.000 0.269 95 S C 0.304 174.865 174.600 -0.066 0.000 1.334 95 S CA 0.095 58.298 58.200 0.005 0.000 1.015 95 S CB 0.928 64.199 63.200 0.117 0.000 0.912 95 S HN 0.567 nan 8.310 nan 0.000 0.541 96 N N 0.824 119.435 118.700 -0.147 0.000 2.238 96 N HA 0.661 5.396 4.740 -0.010 0.000 0.302 96 N C -0.772 174.551 175.510 -0.311 0.000 1.072 96 N CA -0.643 52.332 53.050 -0.125 0.000 0.792 96 N CB 1.575 40.024 38.487 -0.064 0.000 1.425 96 N HN 0.632 nan 8.380 nan 0.000 0.478 97 M N -1.089 118.386 119.600 -0.208 0.000 2.501 97 M HA 0.630 5.104 4.480 -0.010 0.000 0.293 97 M C -1.480 174.760 176.300 -0.100 0.000 1.192 97 M CA -0.515 54.631 55.300 -0.257 0.000 0.886 97 M CB 2.252 34.604 32.600 -0.413 0.000 1.710 97 M HN 0.179 nan 8.290 nan 0.000 0.457 98 T N 3.452 117.938 114.554 -0.114 0.000 2.807 98 T HA 0.693 5.037 4.350 -0.010 0.000 0.279 98 T C -0.578 174.039 174.700 -0.139 0.000 0.993 98 T CA -0.471 61.573 62.100 -0.094 0.000 0.970 98 T CB 1.073 69.891 68.868 -0.084 0.000 0.950 98 T HN 0.584 nan 8.240 nan 0.000 0.441 99 I N 2.316 122.802 120.570 -0.139 0.000 2.433 99 I HA 0.542 4.706 4.170 -0.010 0.000 0.292 99 I C 0.993 177.022 176.117 -0.145 0.000 1.001 99 I CA -0.720 60.454 61.300 -0.210 0.000 1.119 99 I CB 1.884 39.636 38.000 -0.415 0.000 1.289 99 I HN 0.736 nan 8.210 nan 0.000 0.438 100 G N 3.590 112.327 108.800 -0.104 0.000 2.630 100 G HA2 0.625 4.579 3.960 -0.010 0.000 0.223 100 G HA3 0.625 4.579 3.960 -0.010 0.000 0.223 100 G C -0.199 174.664 174.900 -0.061 0.000 1.434 100 G CA -0.494 44.563 45.100 -0.071 0.000 1.057 100 G HN 0.732 nan 8.290 nan 0.000 0.570 101 A N -1.238 121.562 122.820 -0.033 0.000 2.498 101 A HA 0.447 4.761 4.320 -0.010 0.000 0.239 101 A C 0.024 177.617 177.584 0.016 0.000 1.068 101 A CA -0.086 51.938 52.037 -0.021 0.000 0.766 101 A CB 0.239 19.230 19.000 -0.015 0.000 1.003 101 A HN 0.707 nan 8.150 nan 0.000 0.497 102 V N 4.792 124.714 119.914 0.013 0.000 2.385 102 V HA 0.156 4.271 4.120 -0.010 0.000 0.269 102 V C 0.583 176.702 176.094 0.042 0.000 1.043 102 V CA -0.581 61.761 62.300 0.070 0.000 0.906 102 V CB 0.369 32.220 31.823 0.047 0.000 0.995 102 V HN 1.098 nan 8.190 nan 0.000 0.467 103 N N 3.992 122.714 118.700 0.036 0.000 2.328 103 N HA 0.058 4.792 4.740 -0.010 0.000 0.277 103 N C 1.383 176.901 175.510 0.014 0.000 1.286 103 N CA 0.148 53.206 53.050 0.012 0.000 0.949 103 N CB 0.185 38.669 38.487 -0.004 0.000 1.136 103 N HN 0.475 nan 8.380 nan 0.000 0.550 104 S N -1.234 114.471 115.700 0.008 0.000 2.436 104 S HA -0.004 4.461 4.470 -0.010 0.000 0.228 104 S C 1.414 176.024 174.600 0.016 0.000 1.014 104 S CA 0.253 58.460 58.200 0.013 0.000 0.950 104 S CB -0.340 62.867 63.200 0.011 0.000 0.784 104 S HN 0.572 nan 8.310 nan 0.000 0.504 105 R N 1.034 121.538 120.500 0.007 0.000 2.323 105 R HA 0.243 4.578 4.340 -0.010 0.000 0.198 105 R C 1.566 177.863 176.300 -0.005 0.000 0.988 105 R CA 0.433 56.536 56.100 0.005 0.000 1.041 105 R CB -0.420 29.878 30.300 -0.004 0.000 0.926 105 R HN 0.623 nan 8.270 nan 0.000 0.476 106 G N 1.114 109.920 108.800 0.011 0.000 2.179 106 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.260 106 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.260 106 G C -0.215 174.698 174.900 0.023 0.000 0.977 106 G CA -0.053 45.075 45.100 0.047 0.000 0.641 106 G HN 0.413 nan 8.290 nan 0.000 0.533 107 E N -0.082 120.064 120.200 -0.090 0.000 2.360 107 E HA 0.548 4.893 4.350 -0.010 0.000 0.269 107 E C 0.128 176.685 176.600 -0.072 0.000 1.022 107 E CA 0.048 56.307 56.400 -0.235 0.000 0.887 107 E CB 0.370 29.880 29.700 -0.315 0.000 0.990 107 E HN 0.626 nan 8.360 nan 0.000 0.426 108 F N -0.861 119.023 119.950 -0.111 0.000 2.626 108 F HA 0.650 5.172 4.527 -0.008 0.000 0.311 108 F C -0.528 175.198 175.800 -0.123 0.000 1.088 108 F CA -1.043 56.888 58.000 -0.115 0.000 0.949 108 F CB 1.151 40.067 39.000 -0.140 0.000 1.322 108 F HN 0.311 nan 8.300 nan 0.000 0.461 109 T N -1.126 113.493 114.554 0.108 0.000 2.907 109 T HA 1.000 5.344 4.350 -0.010 0.000 0.290 109 T C -0.414 174.252 174.700 -0.056 0.000 1.066 109 T CA -0.379 61.681 62.100 -0.066 0.000 1.012 109 T CB 1.586 70.388 68.868 -0.110 0.000 1.184 109 T HN 1.815 nan 8.240 nan 0.000 0.522 110 G N -0.055 108.633 108.800 -0.186 0.000 2.427 110 G HA2 0.620 4.574 3.960 -0.010 0.000 0.306 110 G HA3 0.620 4.574 3.960 -0.010 0.000 0.306 110 G C -0.947 173.856 174.900 -0.163 0.000 1.280 110 G CA -0.186 44.819 45.100 -0.159 0.000 0.837 110 G HN 1.424 nan 8.290 nan 0.000 0.482 111 T N -2.738 111.749 114.554 -0.111 0.000 2.909 111 T HA 0.704 5.048 4.350 -0.010 0.000 0.299 111 T C -1.677 173.034 174.700 0.018 0.000 1.073 111 T CA -0.645 61.429 62.100 -0.043 0.000 0.999 111 T CB 2.279 71.136 68.868 -0.018 0.000 1.098 111 T HN 0.864 nan 8.240 nan 0.000 0.477 112 Y N 1.347 121.622 120.300 -0.042 0.000 2.391 112 Y HA 0.689 5.233 4.550 -0.010 0.000 0.341 112 Y C -1.122 174.880 175.900 0.171 0.000 0.965 112 Y CA -1.321 56.803 58.100 0.041 0.000 1.067 112 Y CB 1.492 39.950 38.460 -0.003 0.000 1.199 112 Y HN 0.731 nan 8.280 nan 0.000 0.450 113 I N 5.329 125.992 120.570 0.155 0.000 2.390 113 I HA 0.189 4.353 4.170 -0.010 0.000 0.283 113 I C 0.010 176.289 176.117 0.271 0.000 1.016 113 I CA -0.512 60.931 61.300 0.238 0.000 1.151 113 I CB 1.663 39.712 38.000 0.083 0.000 1.293 113 I HN 0.550 nan 8.210 nan 0.000 0.458 114 T N 4.053 118.911 114.554 0.506 0.000 2.913 114 T HA 0.387 4.731 4.350 -0.010 0.000 0.297 114 T C 1.053 175.842 174.700 0.148 0.000 1.029 114 T CA -0.110 62.247 62.100 0.428 0.000 1.104 114 T CB 1.323 70.423 68.868 0.386 0.000 0.964 114 T HN 0.696 nan 8.240 nan 0.000 0.532 115 A N 3.908 126.790 122.820 0.103 0.000 2.178 115 A HA 0.457 4.771 4.320 -0.010 0.000 0.211 115 A C 0.690 178.272 177.584 -0.002 0.000 1.157 115 A CA 0.644 52.699 52.037 0.030 0.000 0.780 115 A CB -0.199 18.817 19.000 0.026 0.000 0.828 115 A HN 1.031 nan 8.150 nan 0.000 0.476 116 V N -4.817 115.095 119.914 -0.002 0.000 3.114 116 V HA 0.862 4.976 4.120 -0.010 0.000 0.308 116 V C -0.609 175.439 176.094 -0.077 0.000 1.168 116 V CA -0.194 62.086 62.300 -0.034 0.000 1.015 116 V CB 1.435 33.249 31.823 -0.015 0.000 1.050 116 V HN 0.103 nan 8.190 nan 0.000 0.433 117 T N 0.589 115.096 114.554 -0.078 0.000 2.894 117 T HA 0.752 5.096 4.350 -0.010 0.000 0.309 117 T C 0.440 175.092 174.700 -0.079 0.000 1.208 117 T CA 0.362 62.410 62.100 -0.087 0.000 1.016 117 T CB 1.939 70.797 68.868 -0.016 0.000 1.192 117 T HN 1.566 nan 8.240 nan 0.000 0.491 118 A N 1.886 124.642 122.820 -0.107 0.000 2.252 118 A HA 0.394 4.708 4.320 -0.010 0.000 0.213 118 A C 1.065 178.614 177.584 -0.057 0.000 1.188 118 A CA 0.775 52.764 52.037 -0.080 0.000 0.863 118 A CB -0.246 18.694 19.000 -0.100 0.000 0.893 118 A HN 0.921 nan 8.150 nan 0.000 0.495 119 T N -1.608 112.919 114.554 -0.044 0.000 2.945 119 T HA 0.449 4.793 4.350 -0.010 0.000 0.286 119 T C 0.327 175.041 174.700 0.024 0.000 1.025 119 T CA 0.156 62.249 62.100 -0.012 0.000 1.039 119 T CB 1.477 70.335 68.868 -0.017 0.000 1.068 119 T HN 0.409 nan 8.240 nan 0.000 0.497 120 S N 1.975 117.687 115.700 0.020 0.000 3.697 120 S HA 0.251 4.715 4.470 -0.010 0.000 0.207 120 S C -0.185 174.440 174.600 0.041 0.000 1.459 120 S CA -0.845 57.368 58.200 0.020 0.000 1.122 120 S CB -1.181 62.025 63.200 0.011 0.000 1.311 120 S HN 0.635 nan 8.310 nan 0.000 0.487 121 N N 1.616 120.364 118.700 0.079 0.000 2.265 121 N HA 0.311 5.045 4.740 -0.010 0.000 0.300 121 N C -0.845 174.689 175.510 0.040 0.000 1.148 121 N CA -0.654 52.464 53.050 0.113 0.000 0.772 121 N CB 1.205 39.840 38.487 0.248 0.000 1.434 121 N HN 0.343 nan 8.380 nan 0.000 0.481 122 E N 1.088 121.287 120.200 -0.002 0.000 2.360 122 E HA 0.191 4.535 4.350 -0.010 0.000 0.269 122 E C 0.289 176.690 176.600 -0.332 0.000 1.022 122 E CA -0.080 56.251 56.400 -0.115 0.000 0.887 122 E CB 1.129 30.795 29.700 -0.056 0.000 0.990 122 E HN 0.421 nan 8.360 nan 0.000 0.426 123 I N 2.839 123.073 120.570 -0.559 0.000 2.556 123 I HA -0.013 4.151 4.170 -0.010 0.000 0.284 123 I C 0.804 176.589 176.117 -0.553 0.000 1.114 123 I CA 0.610 61.253 61.300 -1.095 0.000 1.418 123 I CB 0.344 37.908 38.000 -0.726 0.000 1.394 123 I HN 0.107 nan 8.210 nan 0.000 0.552 124 K N 5.252 125.402 120.400 -0.417 0.000 2.371 124 K HA 0.280 4.595 4.320 -0.010 0.000 0.251 124 K C -0.634 176.150 176.600 0.306 0.000 0.934 124 K CA -0.838 55.515 56.287 0.111 0.000 0.798 124 K CB 2.013 34.672 32.500 0.266 0.000 1.204 124 K HN 0.500 nan 8.250 nan 0.000 0.427 125 E N 1.336 121.661 120.200 0.209 0.000 2.452 125 E HA 0.010 4.354 4.350 -0.010 0.000 0.261 125 E C -0.997 175.755 176.600 0.254 0.000 0.987 125 E CA 0.521 57.056 56.400 0.226 0.000 0.926 125 E CB 0.560 30.334 29.700 0.124 0.000 0.934 125 E HN 0.362 nan 8.360 nan 0.000 0.452 126 S N 4.946 120.799 115.700 0.256 0.000 2.536 126 S HA 0.472 4.936 4.470 -0.010 0.000 0.287 126 S C -2.559 172.053 174.600 0.019 0.000 1.101 126 S CA -1.251 57.045 58.200 0.160 0.000 0.950 126 S CB 1.929 65.237 63.200 0.180 0.000 1.056 126 S HN 0.504 nan 8.310 nan 0.000 0.481 127 P HA 0.471 nan 4.420 nan 0.000 0.274 127 P C -1.279 175.892 177.300 -0.215 0.000 1.237 127 P CA -0.622 62.404 63.100 -0.124 0.000 0.793 127 P CB 0.362 32.024 31.700 -0.063 0.000 0.977 128 L N -0.085 120.928 121.223 -0.350 0.000 2.371 128 L HA 0.778 5.113 4.340 -0.010 0.000 0.262 128 L C -1.075 175.479 176.870 -0.528 0.000 1.006 128 L CA -0.693 53.986 54.840 -0.269 0.000 0.818 128 L CB 1.996 43.960 42.059 -0.158 0.000 1.354 128 L HN 0.306 nan 8.230 nan 0.000 0.415 129 H N 0.755 119.795 119.070 -0.050 0.000 2.947 129 H HA 0.880 5.431 4.556 -0.009 0.000 0.354 129 H C -0.164 175.032 175.328 -0.221 0.000 1.085 129 H CA -0.127 55.825 56.048 -0.160 0.000 1.253 129 H CB 2.160 31.830 29.762 -0.154 0.000 1.757 129 H HN 1.133 nan 8.280 nan 0.000 0.523 130 G N 0.152 108.618 108.800 -0.556 0.000 2.682 130 G HA2 0.549 4.503 3.960 -0.010 0.000 0.303 130 G HA3 0.549 4.503 3.960 -0.010 0.000 0.303 130 G C -1.360 172.855 174.900 -1.142 0.000 1.341 130 G CA -0.677 43.999 45.100 -0.706 0.000 0.784 130 G HN 0.575 nan 8.290 nan 0.000 0.497 131 T N -0.749 113.436 114.554 -0.615 0.000 2.956 131 T HA 0.582 4.926 4.350 -0.010 0.000 0.312 131 T C -1.324 173.478 174.700 0.171 0.000 1.151 131 T CA -0.405 61.532 62.100 -0.271 0.000 1.024 131 T CB 1.880 70.659 68.868 -0.149 0.000 1.140 131 T HN 0.639 nan 8.240 nan 0.000 0.473 132 Q N 2.686 122.655 119.800 0.282 0.000 2.309 132 Q HA 0.416 4.750 4.340 -0.010 0.000 0.264 132 Q C -0.334 175.769 176.000 0.171 0.000 1.008 132 Q CA -0.695 55.300 55.803 0.321 0.000 0.853 132 Q CB 1.114 30.042 28.738 0.317 0.000 1.314 132 Q HN 0.676 nan 8.270 nan 0.000 0.448 133 N N 1.987 120.778 118.700 0.151 0.000 2.400 133 N HA -0.050 4.684 4.740 -0.010 0.000 0.267 133 N C 0.890 176.447 175.510 0.078 0.000 1.208 133 N CA 0.303 53.416 53.050 0.105 0.000 0.951 133 N CB 0.726 39.275 38.487 0.102 0.000 1.227 133 N HN 0.774 nan 8.380 nan 0.000 0.488 134 T N 1.726 116.320 114.554 0.066 0.000 2.755 134 T HA -0.178 4.166 4.350 -0.010 0.000 0.266 134 T C 1.027 175.743 174.700 0.027 0.000 1.041 134 T CA 1.285 63.413 62.100 0.046 0.000 1.147 134 T CB 0.254 69.147 68.868 0.040 0.000 0.847 134 T HN 0.565 nan 8.240 nan 0.000 0.478 141 S N -0.952 114.826 115.700 0.129 0.000 2.715 141 S HA 0.927 5.391 4.470 -0.010 0.000 0.307 141 S C -0.502 174.295 174.600 0.328 0.000 1.119 141 S CA -0.713 57.582 58.200 0.159 0.000 0.937 141 S CB 2.360 65.608 63.200 0.081 0.000 1.150 141 S HN 0.855 nan 8.310 nan 0.000 0.521 142 T N 1.318 116.031 114.554 0.266 0.000 2.912 142 T HA 0.681 5.025 4.350 -0.010 0.000 0.299 142 T C -1.125 173.703 174.700 0.214 0.000 1.052 142 T CA -0.475 61.747 62.100 0.203 0.000 0.996 142 T CB 1.840 70.740 68.868 0.054 0.000 1.070 142 T HN 0.731 nan 8.240 nan 0.000 0.465 143 T N 2.179 116.820 114.554 0.146 0.000 2.841 143 T HA 0.673 5.018 4.350 -0.010 0.000 0.283 143 T C -0.222 174.455 174.700 -0.038 0.000 1.000 143 T CA -0.735 61.411 62.100 0.076 0.000 0.977 143 T CB 1.339 70.301 68.868 0.157 0.000 0.979 143 T HN 0.603 nan 8.240 nan 0.000 0.446 144 V N 0.537 120.389 119.914 -0.104 0.000 2.555 144 V HA 0.829 4.943 4.120 -0.010 0.000 0.302 144 V C -1.180 174.769 176.094 -0.243 0.000 1.038 144 V CA -1.050 61.190 62.300 -0.100 0.000 0.887 144 V CB 0.914 32.692 31.823 -0.075 0.000 0.991 144 V HN 0.766 nan 8.190 nan 0.000 0.434 145 F N 1.882 121.611 119.950 -0.368 0.000 2.508 145 F HA 0.810 5.332 4.527 -0.007 0.000 0.325 145 F C 0.500 176.071 175.800 -0.381 0.000 1.090 145 F CA -0.392 57.381 58.000 -0.379 0.000 0.945 145 F CB 2.486 40.994 39.000 -0.819 0.000 1.156 145 F HN 0.743 nan 8.300 nan 0.000 0.463 146 T N 1.053 115.545 114.554 -0.103 0.000 2.916 146 T HA 0.799 5.143 4.350 -0.010 0.000 0.305 146 T C -0.509 173.945 174.700 -0.411 0.000 1.119 146 T CA -0.207 61.718 62.100 -0.291 0.000 1.008 146 T CB 1.529 70.281 68.868 -0.194 0.000 1.129 146 T HN 1.012 nan 8.240 nan 0.000 0.480 147 G N 1.863 110.118 108.800 -0.909 0.000 2.435 147 G HA2 0.534 4.488 3.960 -0.010 0.000 0.296 147 G HA3 0.534 4.488 3.960 -0.010 0.000 0.296 147 G C -1.910 172.480 174.900 -0.849 0.000 1.240 147 G CA -0.498 44.201 45.100 -0.669 0.000 0.872 147 G HN 0.797 nan 8.290 nan 0.000 0.480 148 Q N -1.305 118.279 119.800 -0.359 0.000 2.359 148 Q HA 0.519 4.853 4.340 -0.010 0.000 0.274 148 Q C -1.405 174.544 176.000 -0.084 0.000 1.074 148 Q CA -0.713 54.911 55.803 -0.298 0.000 0.810 148 Q CB 2.634 30.998 28.738 -0.623 0.000 1.342 148 Q HN 0.740 nan 8.270 nan 0.000 0.427 149 c N 5.002 123.584 118.600 -0.030 0.000 2.256 149 c HA 0.569 5.133 4.570 -0.010 0.000 0.333 149 c C -0.956 173.055 174.090 -0.132 0.000 1.183 149 c CA -0.416 55.914 56.329 0.002 0.000 1.692 149 c CB -1.519 40.985 42.510 -0.011 0.000 2.274 149 c HN 0.648 nan 8.230 nan 0.000 0.509 150 F N 5.241 125.287 119.950 0.160 0.000 2.397 150 F HA 0.552 5.073 4.527 -0.010 0.000 0.331 150 F C 0.556 176.429 175.800 0.121 0.000 1.090 150 F CA -0.743 57.333 58.000 0.126 0.000 1.065 150 F CB 0.899 39.970 39.000 0.117 0.000 1.184 150 F HN 0.319 nan 8.300 nan 0.000 0.499 151 I N 2.848 123.596 120.570 0.296 0.000 2.301 151 I HA 0.103 4.267 4.170 -0.010 0.000 0.292 151 I C 0.252 176.480 176.117 0.185 0.000 1.046 151 I CA -0.272 61.148 61.300 0.200 0.000 1.282 151 I CB 0.088 38.169 38.000 0.135 0.000 1.409 151 I HN 0.474 nan 8.210 nan 0.000 0.484 152 D N 4.432 124.927 120.400 0.158 0.000 2.354 152 D HA 0.009 4.643 4.640 -0.010 0.000 0.238 152 D C 1.341 177.684 176.300 0.072 0.000 1.250 152 D CA 0.037 54.099 54.000 0.103 0.000 0.911 152 D CB 0.822 41.680 40.800 0.096 0.000 1.163 152 D HN 0.399 nan 8.370 nan 0.000 0.456 153 R N 0.891 121.420 120.500 0.048 0.000 2.105 153 R HA -0.200 4.134 4.340 -0.010 0.000 0.239 153 R C 1.343 177.665 176.300 0.036 0.000 1.135 153 R CA 1.585 57.708 56.100 0.038 0.000 0.967 153 R CB -0.088 30.227 30.300 0.026 0.000 0.861 153 R HN 0.440 nan 8.270 nan 0.000 0.442 154 N N -0.561 118.161 118.700 0.037 0.000 2.521 154 N HA 0.009 4.743 4.740 -0.010 0.000 0.188 154 N C 0.949 176.479 175.510 0.033 0.000 1.146 154 N CA 1.125 54.194 53.050 0.031 0.000 0.893 154 N CB 0.305 38.808 38.487 0.027 0.000 0.975 154 N HN 0.387 nan 8.380 nan 0.000 0.451 155 G N -0.596 108.231 108.800 0.045 0.000 2.176 155 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.253 155 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.253 155 G C -0.138 174.790 174.900 0.048 0.000 0.979 155 G CA 0.222 45.349 45.100 0.045 0.000 0.641 155 G HN 0.385 nan 8.290 nan 0.000 0.530 156 K N 1.471 121.903 120.400 0.054 0.000 2.295 156 K HA 0.330 4.645 4.320 -0.010 0.000 0.270 156 K C 0.669 177.335 176.600 0.111 0.000 1.011 156 K CA -0.135 56.187 56.287 0.059 0.000 0.953 156 K CB 0.716 33.250 32.500 0.057 0.000 0.956 156 K HN 0.571 nan 8.250 nan 0.000 0.477 157 E N 0.901 121.175 120.200 0.123 0.000 2.354 157 E HA 0.191 4.536 4.350 -0.010 0.000 0.269 157 E C -0.655 176.150 176.600 0.341 0.000 1.036 157 E CA -0.428 56.114 56.400 0.237 0.000 0.876 157 E CB 1.593 31.457 29.700 0.273 0.000 1.009 157 E HN 0.129 nan 8.360 nan 0.000 0.416 158 V N 4.765 124.908 119.914 0.382 0.000 2.709 158 V HA 0.355 4.469 4.120 -0.010 0.000 0.308 158 V C -1.269 175.065 176.094 0.399 0.000 1.062 158 V CA -0.733 61.817 62.300 0.416 0.000 0.901 158 V CB 1.402 33.420 31.823 0.326 0.000 1.003 158 V HN 0.508 nan 8.190 nan 0.000 0.425 159 L N 6.821 128.246 121.223 0.338 0.000 2.257 159 L HA 0.583 4.918 4.340 -0.010 0.000 0.290 159 L C 0.032 177.178 176.870 0.461 0.000 1.044 159 L CA -0.519 54.508 54.840 0.312 0.000 0.810 159 L CB 1.023 43.097 42.059 0.025 0.000 1.193 159 L HN 0.496 nan 8.230 nan 0.000 0.425 160 K N 3.158 123.838 120.400 0.468 0.000 2.234 160 K HA 0.508 4.822 4.320 -0.010 0.000 0.277 160 K C -0.080 176.722 176.600 0.337 0.000 1.038 160 K CA -0.394 56.136 56.287 0.405 0.000 0.888 160 K CB 1.825 34.574 32.500 0.415 0.000 1.091 160 K HN 0.703 nan 8.250 nan 0.000 0.467 161 T N 0.152 114.923 114.554 0.362 0.000 2.906 161 T HA 0.663 5.007 4.350 -0.010 0.000 0.295 161 T C -0.237 174.602 174.700 0.233 0.000 1.075 161 T CA -1.016 61.276 62.100 0.320 0.000 1.005 161 T CB 1.413 70.641 68.868 0.600 0.000 1.136 161 T HN 0.386 nan 8.240 nan 0.000 0.498 162 M N 1.882 121.542 119.600 0.101 0.000 2.644 162 M HA 0.652 5.127 4.480 -0.010 0.000 0.304 162 M C -1.266 174.981 176.300 -0.088 0.000 1.215 162 M CA -0.831 54.418 55.300 -0.086 0.000 0.871 162 M CB 2.630 35.128 32.600 -0.170 0.000 1.740 162 M HN 0.838 nan 8.290 nan 0.000 0.464 163 W N 1.331 122.501 121.300 -0.218 0.000 3.031 163 W HA 0.788 5.443 4.660 -0.008 0.000 0.337 163 W C -2.670 173.661 176.519 -0.313 0.000 1.187 163 W CA -0.988 56.084 57.345 -0.454 0.000 1.166 163 W CB 0.806 29.671 29.460 -0.992 0.000 1.437 163 W HN 0.521 nan 8.180 nan 0.000 0.551 164 L N 3.368 124.628 121.223 0.062 0.000 2.362 164 L HA 0.450 4.784 4.340 -0.010 0.000 0.275 164 L C -0.787 176.185 176.870 0.170 0.000 0.998 164 L CA -1.068 53.826 54.840 0.090 0.000 0.820 164 L CB 1.908 43.934 42.059 -0.054 0.000 1.270 164 L HN 0.308 nan 8.230 nan 0.000 0.415 165 L N 4.051 125.427 121.223 0.254 0.000 2.276 165 L HA 0.546 4.880 4.340 -0.010 0.000 0.286 165 L C -0.333 176.574 176.870 0.061 0.000 1.024 165 L CA -0.325 54.591 54.840 0.127 0.000 0.826 165 L CB 1.078 43.180 42.059 0.072 0.000 1.211 165 L HN 0.534 nan 8.230 nan 0.000 0.422 166 R N 3.330 123.848 120.500 0.029 0.000 2.229 166 R HA 0.638 4.972 4.340 -0.010 0.000 0.328 166 R C -0.800 175.496 176.300 -0.006 0.000 1.009 166 R CA 0.002 56.093 56.100 -0.015 0.000 0.864 166 R CB 0.968 31.225 30.300 -0.071 0.000 1.085 166 R HN 0.764 nan 8.270 nan 0.000 0.453 167 S N 1.826 117.512 115.700 -0.025 0.000 2.617 167 S HA 0.310 4.774 4.470 -0.010 0.000 0.283 167 S C -0.635 173.952 174.600 -0.023 0.000 1.189 167 S CA -0.650 57.534 58.200 -0.027 0.000 1.036 167 S CB 1.483 64.654 63.200 -0.048 0.000 1.014 167 S HN 0.684 nan 8.310 nan 0.000 0.522 168 S N 1.687 117.378 115.700 -0.015 0.000 2.528 168 S HA 0.457 4.921 4.470 -0.010 0.000 0.277 168 S C -0.149 174.456 174.600 0.009 0.000 1.297 168 S CA -0.722 57.473 58.200 -0.009 0.000 1.052 168 S CB -0.323 62.872 63.200 -0.008 0.000 0.917 168 S HN 0.610 nan 8.310 nan 0.000 0.492 169 V N 3.318 123.266 119.914 0.057 0.000 3.019 169 V HA 0.633 4.747 4.120 -0.010 0.000 0.317 169 V C 0.482 176.659 176.094 0.139 0.000 1.094 169 V CA -0.880 61.471 62.300 0.084 0.000 1.000 169 V CB 1.769 33.643 31.823 0.086 0.000 1.060 169 V HN 0.848 nan 8.190 nan 0.000 0.443 170 N N 1.443 120.212 118.700 0.114 0.000 2.325 170 N HA 0.114 4.848 4.740 -0.010 0.000 0.182 170 N C -0.323 175.283 175.510 0.160 0.000 1.088 170 N CA 0.657 53.777 53.050 0.116 0.000 0.879 170 N CB 0.208 38.735 38.487 0.067 0.000 0.983 170 N HN 1.007 nan 8.380 nan 0.000 0.471 171 D N -0.946 119.560 120.400 0.175 0.000 2.655 171 D HA 0.076 4.710 4.640 -0.010 0.000 0.229 171 D C 0.712 177.008 176.300 -0.008 0.000 1.229 171 D CA -0.633 53.447 54.000 0.132 0.000 0.807 171 D CB 1.137 41.974 40.800 0.061 0.000 1.514 171 D HN -0.215 nan 8.370 nan 0.000 0.444 172 I N 1.015 121.392 120.570 -0.321 0.000 2.399 172 I HA -0.186 3.978 4.170 -0.010 0.000 0.254 172 I C 2.050 177.969 176.117 -0.330 0.000 1.146 172 I CA 1.925 62.712 61.300 -0.854 0.000 1.412 172 I CB -0.078 37.433 38.000 -0.814 0.000 1.076 172 I HN 0.656 nan 8.210 nan 0.000 0.432 173 G N -0.516 108.216 108.800 -0.113 0.000 2.509 173 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.218 173 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.218 173 G C 0.993 175.978 174.900 0.141 0.000 1.124 173 G CA 0.705 45.825 45.100 0.033 0.000 0.776 173 G HN 0.379 nan 8.290 nan 0.000 0.547 174 D N -0.398 120.014 120.400 0.020 0.000 2.369 174 D HA 0.062 4.696 4.640 -0.010 0.000 0.211 174 D C 1.474 177.633 176.300 -0.234 0.000 1.077 174 D CA -0.027 53.908 54.000 -0.109 0.000 0.842 174 D CB 0.423 41.171 40.800 -0.087 0.000 0.947 174 D HN 0.278 nan 8.370 nan 0.000 0.509 175 D N 0.696 121.047 120.400 -0.082 0.000 2.123 175 D HA -0.180 4.454 4.640 -0.010 0.000 0.196 175 D C 2.108 178.383 176.300 -0.042 0.000 0.992 175 D CA 1.101 55.093 54.000 -0.014 0.000 0.833 175 D CB -0.091 40.695 40.800 -0.023 0.000 0.954 175 D HN 0.330 nan 8.370 nan 0.000 0.455 176 W N 1.922 123.217 121.300 -0.008 0.000 2.321 176 W HA -0.227 4.428 4.660 -0.009 0.000 0.285 176 W C 0.971 177.487 176.519 -0.005 0.000 1.213 176 W CA 1.305 58.644 57.345 -0.011 0.000 1.205 176 W CB -0.734 28.713 29.460 -0.021 0.000 1.134 176 W HN 0.200 nan 8.180 nan 0.000 0.549 177 K N 0.192 119.994 120.400 -0.997 0.000 2.373 177 K HA 0.531 4.845 4.320 -0.010 0.000 0.202 177 K C 1.688 178.025 176.600 -0.438 0.000 1.025 177 K CA 0.581 56.289 56.287 -0.965 0.000 1.115 177 K CB 0.022 31.528 32.500 -1.656 0.000 0.858 177 K HN -0.042 nan 8.250 nan 0.000 0.525 178 A N 1.156 123.814 122.820 -0.271 0.000 2.208 178 A HA 0.071 4.385 4.320 -0.010 0.000 0.209 178 A C 0.261 177.796 177.584 -0.082 0.000 1.161 178 A CA 0.325 52.279 52.037 -0.139 0.000 0.782 178 A CB -0.083 18.881 19.000 -0.059 0.000 0.816 178 A HN 0.258 nan 8.150 nan 0.000 0.477 179 T N 0.879 115.389 114.554 -0.074 0.000 2.815 179 T HA 0.476 4.820 4.350 -0.010 0.000 0.289 179 T C -0.198 174.490 174.700 -0.019 0.000 1.000 179 T CA -0.493 61.585 62.100 -0.038 0.000 0.958 179 T CB 1.314 70.155 68.868 -0.045 0.000 0.944 179 T HN 0.363 nan 8.240 nan 0.000 0.442 180 R N 1.310 121.834 120.500 0.041 0.000 2.573 180 R HA 0.788 5.122 4.340 -0.010 0.000 0.272 180 R C -0.789 175.535 176.300 0.040 0.000 1.009 180 R CA -0.829 55.319 56.100 0.079 0.000 1.059 180 R CB 1.661 32.080 30.300 0.197 0.000 1.112 180 R HN 0.380 nan 8.270 nan 0.000 0.517 181 V N 0.941 120.745 119.914 -0.184 0.000 2.735 181 V HA 0.880 4.994 4.120 -0.010 0.000 0.310 181 V C -0.369 175.089 176.094 -1.060 0.000 1.061 181 V CA -0.002 61.958 62.300 -0.567 0.000 0.913 181 V CB 1.786 33.391 31.823 -0.363 0.000 1.005 181 V HN 0.963 nan 8.190 nan 0.000 0.428 182 G N 4.804 112.418 108.800 -1.978 0.000 2.570 182 G HA2 0.589 4.544 3.960 -0.010 0.000 0.310 182 G HA3 0.589 4.544 3.960 -0.010 0.000 0.310 182 G C -1.534 172.593 174.900 -1.289 0.000 1.266 182 G CA -0.101 44.143 45.100 -1.427 0.000 0.825 182 G HN 1.342 nan 8.290 nan 0.000 0.483 183 I N -2.540 117.765 120.570 -0.441 0.000 2.957 183 I HA 0.863 5.027 4.170 -0.010 0.000 0.310 183 I C -0.851 175.514 176.117 0.414 0.000 1.063 183 I CA -1.210 60.062 61.300 -0.046 0.000 1.033 183 I CB 2.418 40.426 38.000 0.013 0.000 1.230 183 I HN 0.485 nan 8.210 nan 0.000 0.447 184 N N 2.273 121.243 118.700 0.450 0.000 2.308 184 N HA 0.659 5.393 4.740 -0.010 0.000 0.283 184 N C -1.686 173.959 175.510 0.225 0.000 1.105 184 N CA -0.512 52.730 53.050 0.319 0.000 0.840 184 N CB 2.373 41.044 38.487 0.308 0.000 1.633 184 N HN 0.525 nan 8.380 nan 0.000 0.476 185 I N 2.201 122.804 120.570 0.053 0.000 2.354 185 I HA 0.418 4.582 4.170 -0.010 0.000 0.292 185 I C -1.000 175.116 176.117 -0.002 0.000 0.989 185 I CA -0.297 61.081 61.300 0.131 0.000 1.188 185 I CB 0.563 38.643 38.000 0.134 0.000 1.342 185 I HN 0.331 nan 8.210 nan 0.000 0.457 186 F N 3.512 123.593 119.950 0.218 0.000 2.480 186 F HA 0.683 5.204 4.527 -0.011 0.000 0.329 186 F C 0.549 176.587 175.800 0.397 0.000 1.091 186 F CA -0.608 57.541 58.000 0.248 0.000 0.972 186 F CB 2.170 41.228 39.000 0.096 0.000 1.150 186 F HN 0.411 nan 8.300 nan 0.000 0.467 187 T N -0.358 114.558 114.554 0.603 0.000 2.916 187 T HA 0.552 4.897 4.350 -0.010 0.000 0.292 187 T C -0.531 174.333 174.700 0.274 0.000 1.055 187 T CA -1.246 61.127 62.100 0.456 0.000 1.009 187 T CB 1.762 70.761 68.868 0.217 0.000 1.118 187 T HN 0.493 nan 8.240 nan 0.000 0.497 188 R N 1.268 121.668 120.500 -0.167 0.000 2.390 188 R HA 0.475 4.810 4.340 -0.010 0.000 0.291 188 R C 0.026 176.162 176.300 -0.273 0.000 1.070 188 R CA -0.526 55.234 56.100 -0.566 0.000 1.014 188 R CB 0.711 30.493 30.300 -0.863 0.000 1.007 188 R HN 0.574 nan 8.270 nan 0.000 0.466 201 A N 2.271 125.096 122.820 0.008 0.000 2.863 201 A HA 0.125 4.440 4.320 -0.010 0.000 0.246 201 A C 1.498 179.099 177.584 0.028 0.000 1.772 201 A CA 0.318 52.365 52.037 0.018 0.000 1.456 201 A CB -0.762 18.253 19.000 0.025 0.000 0.930 201 A HN 0.759 nan 8.150 nan 0.000 0.630 202 R N 0.500 121.013 120.500 0.022 0.000 2.056 202 R HA 0.040 4.375 4.340 -0.010 0.000 0.227 202 R C 1.072 177.391 176.300 0.032 0.000 1.149 202 R CA 1.130 57.246 56.100 0.026 0.000 0.937 202 R CB -0.288 30.023 30.300 0.018 0.000 0.835 202 R HN 0.345 nan 8.270 nan 0.000 0.430 203 K N 0.846 121.262 120.400 0.026 0.000 2.182 203 K HA 0.216 4.530 4.320 -0.010 0.000 0.262 203 K C -1.339 175.280 176.600 0.032 0.000 0.957 203 K CA -0.783 55.520 56.287 0.027 0.000 0.842 203 K CB 1.795 34.305 32.500 0.018 0.000 1.099 203 K HN 0.249 nan 8.250 nan 0.000 0.438 204 c N 3.439 122.062 118.600 0.040 0.000 2.482 204 c HA 0.331 4.896 4.570 -0.010 0.000 0.378 204 c C 0.196 174.301 174.090 0.024 0.000 1.284 204 c CA 0.002 56.362 56.329 0.053 0.000 1.826 204 c CB -0.561 41.989 42.510 0.066 0.000 2.473 204 c HN 0.752 nan 8.230 nan 0.000 0.562 205 S N 4.255 119.976 115.700 0.035 0.000 2.503 205 S HA 0.547 5.011 4.470 -0.010 0.000 0.301 205 S C 0.453 175.064 174.600 0.018 0.000 1.087 205 S CA -0.748 57.447 58.200 -0.009 0.000 1.042 205 S CB 1.130 64.321 63.200 -0.015 0.000 1.043 205 S HN 0.753 nan 8.310 nan 0.000 0.489 206 L N 2.882 124.008 121.223 -0.162 0.000 2.492 206 L HA 0.128 4.462 4.340 -0.010 0.000 0.223 206 L C 0.942 177.772 176.870 -0.066 0.000 1.132 206 L CA 0.430 55.080 54.840 -0.316 0.000 0.850 206 L CB -0.278 41.226 42.059 -0.925 0.000 0.966 206 L HN 0.616 nan 8.230 nan 0.000 0.454 207 T N 0.577 115.088 114.554 -0.071 0.000 2.916 207 T HA 0.492 4.837 4.350 -0.010 0.000 0.303 207 T C 0.457 175.129 174.700 -0.046 0.000 1.025 207 T CA 0.504 62.567 62.100 -0.061 0.000 1.142 207 T CB 0.999 69.817 68.868 -0.084 0.000 0.947 207 T HN 0.504 nan 8.240 nan 0.000 0.544 208 G N 2.164 110.910 108.800 -0.090 0.000 2.357 208 G HA2 0.201 4.156 3.960 -0.010 0.000 0.289 208 G HA3 0.201 4.156 3.960 -0.010 0.000 0.289 208 G C -1.943 172.779 174.900 -0.296 0.000 1.302 208 G CA -1.121 43.801 45.100 -0.296 0.000 0.936 208 G HN 0.613 nan 8.290 nan 0.000 0.513 209 K N -0.392 119.757 120.400 -0.418 0.000 2.206 209 K HA 0.582 4.896 4.320 -0.010 0.000 0.264 209 K C -1.386 175.004 176.600 -0.351 0.000 0.967 209 K CA -0.394 55.744 56.287 -0.248 0.000 0.844 209 K CB 2.108 34.507 32.500 -0.169 0.000 1.099 209 K HN 0.452 nan 8.250 nan 0.000 0.441 210 W N 0.800 122.043 121.300 -0.095 0.000 2.864 210 W HA 0.340 4.994 4.660 -0.010 0.000 0.343 210 W C 0.020 176.565 176.519 0.043 0.000 1.109 210 W CA -0.519 56.822 57.345 -0.006 0.000 1.192 210 W CB 1.955 31.414 29.460 -0.002 0.000 1.426 210 W HN 0.542 nan 8.180 nan 0.000 0.529 211 T N -0.349 114.400 114.554 0.324 0.000 2.907 211 T HA 0.645 4.989 4.350 -0.010 0.000 0.292 211 T C -0.469 174.316 174.700 0.142 0.000 1.043 211 T CA -0.898 61.311 62.100 0.182 0.000 1.003 211 T CB 1.741 70.653 68.868 0.073 0.000 1.084 211 T HN 0.448 nan 8.240 nan 0.000 0.483 212 N N -0.142 118.512 118.700 -0.078 0.000 2.741 212 N HA 0.304 5.038 4.740 -0.010 0.000 0.310 212 N C 0.433 175.864 175.510 -0.130 0.000 1.295 212 N CA -0.823 52.025 53.050 -0.336 0.000 0.893 212 N CB 0.462 38.364 38.487 -0.977 0.000 1.247 212 N HN 0.736 nan 8.380 nan 0.000 0.596 213 D N -0.789 119.543 120.400 -0.113 0.000 2.363 213 D HA -0.054 4.580 4.640 -0.010 0.000 0.220 213 D C 1.018 177.321 176.300 0.004 0.000 0.994 213 D CA 0.482 54.469 54.000 -0.020 0.000 0.890 213 D CB 0.009 40.815 40.800 0.009 0.000 0.906 213 D HN 0.443 nan 8.370 nan 0.000 0.530 214 L N -0.470 120.754 121.223 0.001 0.000 2.585 214 L HA 0.285 4.619 4.340 -0.010 0.000 0.226 214 L C 1.708 178.590 176.870 0.020 0.000 1.113 214 L CA 0.515 55.372 54.840 0.028 0.000 0.876 214 L CB 0.252 42.345 42.059 0.057 0.000 1.072 214 L HN 0.276 nan 8.230 nan 0.000 0.468 215 G N -0.725 108.078 108.800 0.005 0.000 2.195 215 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.224 215 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.224 215 G C 0.358 175.263 174.900 0.008 0.000 0.990 215 G CA 0.141 45.246 45.100 0.008 0.000 0.639 215 G HN 0.282 nan 8.290 nan 0.000 0.514 216 S N 0.993 116.702 115.700 0.017 0.000 2.584 216 S HA 0.511 4.975 4.470 -0.010 0.000 0.270 216 S C 0.198 174.755 174.600 -0.072 0.000 1.346 216 S CA -0.070 58.130 58.200 -0.001 0.000 1.018 216 S CB 0.830 64.095 63.200 0.108 0.000 0.899 216 S HN 0.496 nan 8.310 nan 0.000 0.542 217 N N 1.291 119.887 118.700 -0.174 0.000 2.225 217 N HA 0.579 5.313 4.740 -0.010 0.000 0.298 217 N C -0.947 174.362 175.510 -0.335 0.000 1.076 217 N CA -0.461 52.501 53.050 -0.148 0.000 0.792 217 N CB 2.001 40.443 38.487 -0.075 0.000 1.498 217 N HN 0.672 nan 8.380 nan 0.000 0.474 218 M N -1.033 118.443 119.600 -0.207 0.000 2.531 218 M HA 0.583 5.057 4.480 -0.010 0.000 0.286 218 M C -1.372 174.884 176.300 -0.073 0.000 1.232 218 M CA -0.519 54.636 55.300 -0.242 0.000 0.877 218 M CB 2.338 34.698 32.600 -0.400 0.000 1.726 218 M HN 0.069 nan 8.290 nan 0.000 0.463 219 T N 2.953 117.449 114.554 -0.096 0.000 2.824 219 T HA 0.717 5.061 4.350 -0.010 0.000 0.282 219 T C -0.705 173.930 174.700 -0.109 0.000 0.993 219 T CA -0.497 61.565 62.100 -0.064 0.000 0.967 219 T CB 1.264 70.090 68.868 -0.071 0.000 0.960 219 T HN 0.590 nan 8.240 nan 0.000 0.441 220 I N 2.182 122.700 120.570 -0.087 0.000 2.465 220 I HA 0.506 4.670 4.170 -0.010 0.000 0.291 220 I C 1.087 177.139 176.117 -0.108 0.000 1.014 220 I CA -0.848 60.357 61.300 -0.159 0.000 1.093 220 I CB 1.866 39.659 38.000 -0.344 0.000 1.267 220 I HN 0.732 nan 8.210 nan 0.000 0.431 221 G N 3.651 112.405 108.800 -0.075 0.000 2.516 221 G HA2 0.515 4.470 3.960 -0.010 0.000 0.276 221 G HA3 0.515 4.470 3.960 -0.010 0.000 0.276 221 G C 0.017 174.893 174.900 -0.040 0.000 1.390 221 G CA -0.376 44.695 45.100 -0.049 0.000 1.050 221 G HN 0.762 nan 8.290 nan 0.000 0.519 222 A N -1.586 121.220 122.820 -0.023 0.000 2.483 222 A HA 0.442 4.756 4.320 -0.010 0.000 0.238 222 A C 0.043 177.639 177.584 0.020 0.000 1.070 222 A CA -0.125 51.903 52.037 -0.015 0.000 0.770 222 A CB 0.374 19.366 19.000 -0.013 0.000 1.008 222 A HN 0.786 nan 8.150 nan 0.000 0.497 223 V N 4.571 124.494 119.914 0.015 0.000 2.333 223 V HA 0.162 4.276 4.120 -0.010 0.000 0.274 223 V C 0.459 176.578 176.094 0.041 0.000 1.028 223 V CA -0.725 61.614 62.300 0.065 0.000 0.851 223 V CB 0.333 32.182 31.823 0.044 0.000 1.000 223 V HN 1.075 nan 8.190 nan 0.000 0.456 224 N N 3.970 122.692 118.700 0.037 0.000 2.285 224 N HA 0.019 4.753 4.740 -0.010 0.000 0.262 224 N C 1.422 176.944 175.510 0.020 0.000 1.299 224 N CA 0.224 53.285 53.050 0.017 0.000 0.930 224 N CB 0.281 38.770 38.487 0.003 0.000 1.157 224 N HN 0.492 nan 8.380 nan 0.000 0.532 225 S N -1.056 114.654 115.700 0.016 0.000 2.447 225 S HA -0.054 4.410 4.470 -0.010 0.000 0.233 225 S C 1.421 176.036 174.600 0.025 0.000 1.006 225 S CA 0.401 58.613 58.200 0.020 0.000 0.957 225 S CB -0.333 62.878 63.200 0.018 0.000 0.773 225 S HN 0.590 nan 8.310 nan 0.000 0.507 226 R N 0.834 121.345 120.500 0.019 0.000 2.313 226 R HA 0.206 4.541 4.340 -0.010 0.000 0.199 226 R C 1.581 177.891 176.300 0.016 0.000 0.958 226 R CA 0.467 56.580 56.100 0.022 0.000 1.047 226 R CB -0.308 30.003 30.300 0.018 0.000 0.955 226 R HN 0.636 nan 8.270 nan 0.000 0.481 227 G N 1.306 110.120 108.800 0.024 0.000 2.176 227 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.253 227 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.253 227 G C -0.265 174.664 174.900 0.048 0.000 0.979 227 G CA -0.077 45.059 45.100 0.059 0.000 0.641 227 G HN 0.394 nan 8.290 nan 0.000 0.530 228 E N -0.278 119.880 120.200 -0.069 0.000 2.343 228 E HA 0.632 4.976 4.350 -0.010 0.000 0.269 228 E C 0.035 176.601 176.600 -0.057 0.000 1.047 228 E CA -0.146 56.116 56.400 -0.230 0.000 0.874 228 E CB 0.632 30.123 29.700 -0.348 0.000 1.033 228 E HN 0.705 nan 8.360 nan 0.000 0.409 229 F N -1.793 118.078 119.950 -0.131 0.000 2.668 229 F HA 0.643 5.163 4.527 -0.011 0.000 0.309 229 F C -0.859 174.844 175.800 -0.161 0.000 1.117 229 F CA -0.924 56.994 58.000 -0.136 0.000 0.951 229 F CB 1.354 40.260 39.000 -0.156 0.000 1.323 229 F HN 0.156 nan 8.300 nan 0.000 0.451 230 T N 0.587 115.168 114.554 0.045 0.000 2.916 230 T HA 0.905 5.250 4.350 -0.010 0.000 0.292 230 T C -0.296 174.329 174.700 -0.124 0.000 1.055 230 T CA -0.371 61.634 62.100 -0.158 0.000 1.009 230 T CB 1.792 70.567 68.868 -0.154 0.000 1.118 230 T HN 1.261 nan 8.240 nan 0.000 0.497 231 G N 0.536 109.180 108.800 -0.259 0.000 2.561 231 G HA2 0.673 4.628 3.960 -0.010 0.000 0.310 231 G HA3 0.673 4.628 3.960 -0.010 0.000 0.310 231 G C -1.156 173.626 174.900 -0.197 0.000 1.292 231 G CA -0.425 44.554 45.100 -0.201 0.000 0.811 231 G HN 0.921 nan 8.290 nan 0.000 0.482 232 T N -2.847 111.627 114.554 -0.132 0.000 2.906 232 T HA 0.720 5.064 4.350 -0.010 0.000 0.295 232 T C -1.668 173.027 174.700 -0.008 0.000 1.075 232 T CA -0.718 61.345 62.100 -0.062 0.000 1.005 232 T CB 2.413 71.261 68.868 -0.033 0.000 1.136 232 T HN 0.843 nan 8.240 nan 0.000 0.498 233 Y N 0.537 120.794 120.300 -0.071 0.000 2.396 233 Y HA 0.633 5.178 4.550 -0.009 0.000 0.332 233 Y C -1.431 174.541 175.900 0.121 0.000 1.034 233 Y CA -1.217 56.881 58.100 -0.003 0.000 1.057 233 Y CB 1.429 39.847 38.460 -0.070 0.000 1.220 233 Y HN 0.724 nan 8.280 nan 0.000 0.440 234 I N 5.312 125.947 120.570 0.109 0.000 2.390 234 I HA 0.211 4.375 4.170 -0.010 0.000 0.283 234 I C 0.040 176.294 176.117 0.229 0.000 1.016 234 I CA -0.591 60.830 61.300 0.202 0.000 1.151 234 I CB 1.722 39.769 38.000 0.078 0.000 1.293 234 I HN 0.540 nan 8.210 nan 0.000 0.458 235 T N 4.134 118.957 114.554 0.449 0.000 2.907 235 T HA 0.380 4.725 4.350 -0.010 0.000 0.298 235 T C 1.044 175.831 174.700 0.144 0.000 1.017 235 T CA -0.149 62.174 62.100 0.372 0.000 1.118 235 T CB 1.279 70.330 68.868 0.305 0.000 0.948 235 T HN 0.706 nan 8.240 nan 0.000 0.531 236 A N 4.132 127.012 122.820 0.099 0.000 2.218 236 A HA 0.449 4.764 4.320 -0.010 0.000 0.209 236 A C 0.711 178.305 177.584 0.017 0.000 1.168 236 A CA 0.577 52.641 52.037 0.044 0.000 0.804 236 A CB -0.210 18.811 19.000 0.034 0.000 0.834 236 A HN 1.031 nan 8.150 nan 0.000 0.482 237 V N -4.597 115.319 119.914 0.003 0.000 3.078 237 V HA 0.843 4.958 4.120 -0.010 0.000 0.311 237 V C -0.570 175.457 176.094 -0.111 0.000 1.138 237 V CA -0.253 62.023 62.300 -0.039 0.000 1.007 237 V CB 1.456 33.265 31.823 -0.024 0.000 1.045 237 V HN 0.079 nan 8.190 nan 0.000 0.432 238 T N 1.077 115.559 114.554 -0.120 0.000 2.903 238 T HA 0.758 5.102 4.350 -0.010 0.000 0.299 238 T C 0.443 175.053 174.700 -0.151 0.000 1.093 238 T CA 0.301 62.290 62.100 -0.184 0.000 1.002 238 T CB 1.927 70.702 68.868 -0.155 0.000 1.127 238 T HN 1.541 nan 8.240 nan 0.000 0.488 239 A N 2.191 124.899 122.820 -0.187 0.000 2.390 239 A HA 0.418 4.732 4.320 -0.010 0.000 0.232 239 A C 0.981 178.502 177.584 -0.105 0.000 1.233 239 A CA 0.457 52.419 52.037 -0.125 0.000 0.907 239 A CB -0.210 18.719 19.000 -0.118 0.000 0.967 239 A HN 0.885 nan 8.150 nan 0.000 0.512 240 T N -2.534 111.948 114.554 -0.120 0.000 2.950 240 T HA 0.449 4.794 4.350 -0.010 0.000 0.288 240 T C 0.689 175.361 174.700 -0.047 0.000 1.035 240 T CA 0.166 62.222 62.100 -0.074 0.000 1.028 240 T CB 1.508 70.335 68.868 -0.067 0.000 1.109 240 T HN 0.332 nan 8.240 nan 0.000 0.514 241 S N -0.037 115.651 115.700 -0.019 0.000 2.634 241 S HA 0.166 4.630 4.470 -0.010 0.000 0.221 241 S C 0.300 174.916 174.600 0.026 0.000 0.952 241 S CA -0.721 57.478 58.200 -0.002 0.000 0.930 241 S CB -0.726 62.476 63.200 0.002 0.000 0.780 241 S HN 0.600 nan 8.310 nan 0.000 0.498 242 N N 2.688 121.415 118.700 0.044 0.000 2.463 242 N HA 0.172 4.907 4.740 -0.010 0.000 0.270 242 N C -0.300 175.264 175.510 0.090 0.000 1.205 242 N CA -0.388 52.737 53.050 0.125 0.000 0.974 242 N CB 0.371 38.972 38.487 0.190 0.000 1.197 242 N HN 0.486 nan 8.380 nan 0.000 0.504 243 E N 1.221 121.480 120.200 0.099 0.000 2.290 243 E HA 0.099 4.443 4.350 -0.010 0.000 0.277 243 E C -0.608 176.026 176.600 0.056 0.000 1.035 243 E CA -0.451 55.920 56.400 -0.049 0.000 0.873 243 E CB 0.365 29.868 29.700 -0.327 0.000 1.029 243 E HN 0.284 nan 8.360 nan 0.000 0.419 244 I N 4.546 125.139 120.570 0.039 0.000 2.359 244 I HA 0.269 4.434 4.170 -0.010 0.000 0.294 244 I C 0.489 176.671 176.117 0.108 0.000 0.987 244 I CA -0.464 60.903 61.300 0.112 0.000 1.225 244 I CB 1.044 39.067 38.000 0.039 0.000 1.366 244 I HN 0.492 nan 8.210 nan 0.000 0.466 245 K N 3.047 123.551 120.400 0.174 0.000 2.210 245 K HA 0.317 4.631 4.320 -0.010 0.000 0.236 245 K C 0.049 176.772 176.600 0.204 0.000 1.016 245 K CA -0.849 55.521 56.287 0.139 0.000 0.913 245 K CB 1.067 33.642 32.500 0.125 0.000 1.141 245 K HN 0.513 nan 8.250 nan 0.000 0.462 246 E N 0.826 121.119 120.200 0.156 0.000 2.529 246 E HA -0.048 4.296 4.350 -0.010 0.000 0.259 246 E C -1.070 175.636 176.600 0.177 0.000 0.966 246 E CA 0.439 56.938 56.400 0.165 0.000 0.937 246 E CB 0.442 30.199 29.700 0.096 0.000 0.923 246 E HN 0.332 nan 8.360 nan 0.000 0.468 247 S N 5.275 121.089 115.700 0.189 0.000 2.542 247 S HA 0.490 4.955 4.470 -0.010 0.000 0.293 247 S C -2.529 172.074 174.600 0.005 0.000 1.089 247 S CA -1.256 57.012 58.200 0.113 0.000 0.961 247 S CB 1.959 65.234 63.200 0.125 0.000 1.062 247 S HN 0.511 nan 8.310 nan 0.000 0.483 248 P HA 0.498 nan 4.420 nan 0.000 0.281 248 P C -1.355 175.851 177.300 -0.156 0.000 1.249 248 P CA -0.674 62.380 63.100 -0.077 0.000 0.810 248 P CB 0.575 32.292 31.700 0.029 0.000 1.008 249 L N 0.437 121.477 121.223 -0.305 0.000 2.388 249 L HA 0.774 5.108 4.340 -0.010 0.000 0.264 249 L C -1.087 175.435 176.870 -0.579 0.000 0.998 249 L CA -0.689 53.987 54.840 -0.273 0.000 0.817 249 L CB 1.995 43.910 42.059 -0.240 0.000 1.338 249 L HN 0.297 nan 8.230 nan 0.000 0.414 250 H N 0.992 119.999 119.070 -0.106 0.000 2.856 250 H HA 0.901 5.451 4.556 -0.009 0.000 0.355 250 H C -0.131 175.033 175.328 -0.273 0.000 1.079 250 H CA -0.146 55.768 56.048 -0.223 0.000 1.240 250 H CB 2.174 31.821 29.762 -0.193 0.000 1.701 250 H HN 1.123 nan 8.280 nan 0.000 0.527 251 G N 0.343 108.748 108.800 -0.657 0.000 2.687 251 G HA2 0.585 4.540 3.960 -0.010 0.000 0.291 251 G HA3 0.585 4.540 3.960 -0.010 0.000 0.291 251 G C -1.062 173.158 174.900 -1.135 0.000 1.420 251 G CA -0.609 44.042 45.100 -0.748 0.000 0.796 251 G HN 0.695 nan 8.290 nan 0.000 0.485 252 T N -2.504 111.768 114.554 -0.470 0.000 2.906 252 T HA 0.705 5.049 4.350 -0.010 0.000 0.295 252 T C -0.679 174.221 174.700 0.333 0.000 1.075 252 T CA -0.681 61.326 62.100 -0.156 0.000 1.005 252 T CB 2.259 71.085 68.868 -0.070 0.000 1.136 252 T HN 0.701 nan 8.240 nan 0.000 0.498 253 Q N 1.406 121.424 119.800 0.363 0.000 2.274 253 Q HA 0.310 4.644 4.340 -0.010 0.000 0.260 253 Q C -0.788 175.314 176.000 0.169 0.000 0.974 253 Q CA -0.835 55.160 55.803 0.319 0.000 0.876 253 Q CB 1.349 30.232 28.738 0.241 0.000 1.297 253 Q HN 0.739 nan 8.270 nan 0.000 0.446 254 N N 1.738 120.520 118.700 0.138 0.000 2.488 254 N HA 0.050 4.785 4.740 -0.010 0.000 0.274 254 N C -0.117 175.432 175.510 0.066 0.000 1.111 254 N CA 0.407 53.506 53.050 0.082 0.000 0.974 254 N CB 1.222 39.746 38.487 0.061 0.000 1.089 254 N HN 0.767 nan 8.380 nan 0.000 0.465 255 T N 0.611 115.199 114.554 0.057 0.000 3.085 255 T HA 0.248 4.592 4.350 -0.010 0.000 0.264 255 T C 0.916 175.642 174.700 0.043 0.000 1.019 255 T CA -0.427 61.702 62.100 0.048 0.000 0.910 255 T CB 0.077 68.974 68.868 0.049 0.000 1.059 255 T HN 0.305 nan 8.240 nan 0.000 0.542 256 I N 3.707 124.302 120.570 0.041 0.000 2.598 256 I HA 0.156 4.321 4.170 -0.010 0.000 0.284 256 I C 0.313 176.449 176.117 0.032 0.000 1.140 256 I CA 0.257 61.581 61.300 0.039 0.000 1.420 256 I CB -0.810 37.211 38.000 0.035 0.000 1.387 256 I HN 0.358 nan 8.210 nan 0.000 0.553 257 N N 4.365 123.086 118.700 0.035 0.000 2.741 257 N HA -0.229 4.505 4.740 -0.010 0.000 0.251 257 N C 0.105 175.632 175.510 0.029 0.000 1.112 257 N CA 0.706 53.775 53.050 0.031 0.000 0.750 257 N CB -1.401 37.102 38.487 0.028 0.000 1.119 257 N HN 0.622 nan 8.380 nan 0.000 0.561 258 K N -0.110 120.308 120.400 0.030 0.000 4.166 258 K HA -0.275 4.039 4.320 -0.010 0.000 0.276 258 K C -0.064 176.552 176.600 0.026 0.000 0.808 258 K CA 0.854 57.158 56.287 0.029 0.000 0.717 258 K CB -0.307 32.210 32.500 0.027 0.000 1.774 258 K HN 0.256 nan 8.250 nan 0.000 0.427 259 R N -0.060 120.454 120.500 0.024 0.000 2.594 259 R HA 0.021 4.355 4.340 -0.010 0.000 0.272 259 R C 1.799 178.111 176.300 0.021 0.000 1.074 259 R CA 0.500 56.613 56.100 0.021 0.000 1.105 259 R CB 0.127 30.435 30.300 0.013 0.000 1.008 259 R HN 0.516 nan 8.270 nan 0.000 0.472 260 T N -1.447 113.122 114.554 0.026 0.000 2.995 260 T HA -0.089 4.255 4.350 -0.010 0.000 0.269 260 T C 0.544 175.259 174.700 0.024 0.000 1.091 260 T CA 0.857 62.975 62.100 0.030 0.000 1.128 260 T CB 0.142 69.036 68.868 0.042 0.000 0.891 260 T HN 0.561 nan 8.240 nan 0.000 0.492 261 Q N 2.422 122.225 119.800 0.005 0.000 2.849 261 Q HA 0.339 4.673 4.340 -0.010 0.000 0.289 261 Q C -2.818 173.123 176.000 -0.099 0.000 1.012 261 Q CA -2.211 53.556 55.803 -0.060 0.000 0.899 261 Q CB 1.653 30.349 28.738 -0.071 0.000 1.235 261 Q HN 0.417 nan 8.270 nan 0.000 0.457 262 P HA -0.011 nan 4.420 nan 0.000 0.275 262 P C 0.132 177.449 177.300 0.027 0.000 1.228 262 P CA 0.027 63.130 63.100 0.006 0.000 0.786 262 P CB 1.135 32.867 31.700 0.053 0.000 0.927 263 T N 0.153 114.706 114.554 -0.001 0.000 2.828 263 T HA 0.618 4.963 4.350 -0.010 0.000 0.290 263 T C -0.037 174.725 174.700 0.104 0.000 1.019 263 T CA -0.206 61.859 62.100 -0.058 0.000 1.031 263 T CB 0.071 68.876 68.868 -0.104 0.000 1.001 263 T HN 0.476 nan 8.240 nan 0.000 0.531 264 F N -2.500 117.465 119.950 0.024 0.000 2.773 264 F HA 0.811 5.334 4.527 -0.007 0.000 0.314 264 F C -0.566 175.300 175.800 0.109 0.000 1.160 264 F CA -1.152 56.911 58.000 0.105 0.000 0.920 264 F CB 1.105 40.195 39.000 0.149 0.000 1.323 264 F HN 0.969 nan 8.300 nan 0.000 0.457 265 G N 0.521 109.553 108.800 0.387 0.000 2.696 265 G HA2 0.740 4.694 3.960 -0.010 0.000 0.295 265 G HA3 0.740 4.694 3.960 -0.010 0.000 0.295 265 G C -2.228 172.912 174.900 0.401 0.000 1.398 265 G CA -0.825 44.411 45.100 0.227 0.000 0.920 265 G HN 1.322 nan 8.290 nan 0.000 0.492 266 F N -1.321 118.785 119.950 0.260 0.000 2.668 266 F HA 0.844 5.367 4.527 -0.006 0.000 0.309 266 F C -0.709 175.173 175.800 0.138 0.000 1.117 266 F CA -1.254 56.829 58.000 0.137 0.000 0.951 266 F CB 1.552 40.650 39.000 0.163 0.000 1.323 266 F HN 0.443 nan 8.300 nan 0.000 0.451 267 T N 2.133 116.873 114.554 0.310 0.000 2.807 267 T HA 0.625 4.970 4.350 -0.010 0.000 0.279 267 T C -1.037 173.744 174.700 0.135 0.000 0.993 267 T CA -0.614 61.579 62.100 0.156 0.000 0.970 267 T CB 1.691 70.609 68.868 0.083 0.000 0.950 267 T HN 0.583 nan 8.240 nan 0.000 0.441 268 V N 4.055 123.937 119.914 -0.053 0.000 2.370 268 V HA 0.392 4.507 4.120 -0.010 0.000 0.283 268 V C 0.163 175.918 176.094 -0.565 0.000 1.023 268 V CA -0.972 61.077 62.300 -0.418 0.000 0.857 268 V CB 1.306 32.572 31.823 -0.928 0.000 0.985 268 V HN 0.758 nan 8.190 nan 0.000 0.443 269 N N 4.848 123.347 118.700 -0.336 0.000 2.558 269 N HA 0.226 4.960 4.740 -0.010 0.000 0.233 269 N C -0.704 174.737 175.510 -0.116 0.000 1.038 269 N CA -0.466 52.488 53.050 -0.160 0.000 0.934 269 N CB 0.297 38.779 38.487 -0.009 0.000 1.175 269 N HN 0.597 nan 8.380 nan 0.000 0.512 270 W N 3.583 124.924 121.300 0.068 0.000 2.308 270 W HA 0.191 4.844 4.660 -0.011 0.000 0.324 270 W C 0.594 177.163 176.519 0.083 0.000 1.387 270 W CA -0.628 56.759 57.345 0.069 0.000 1.250 270 W CB 0.639 30.126 29.460 0.045 0.000 1.257 270 W HN 0.015 nan 8.180 nan 0.000 0.554 271 K N 4.069 124.694 120.400 0.375 0.000 2.185 271 K HA 0.265 4.580 4.320 -0.010 0.000 0.269 271 K C -0.011 176.800 176.600 0.353 0.000 0.987 271 K CA -1.396 55.059 56.287 0.281 0.000 0.865 271 K CB 0.546 33.181 32.500 0.224 0.000 1.090 271 K HN 0.615 nan 8.250 nan 0.000 0.450 272 F N -0.289 119.730 119.950 0.115 0.000 2.825 272 F HA -0.362 4.159 4.527 -0.009 0.000 0.358 272 F C 0.675 176.519 175.800 0.073 0.000 0.639 272 F CA 1.162 59.211 58.000 0.081 0.000 1.153 272 F CB -0.833 38.207 39.000 0.067 0.000 1.610 272 F HN 0.519 nan 8.300 nan 0.000 0.305 273 S N 0.000 115.836 115.700 0.226 0.000 2.498 273 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 273 S CA 0.000 58.284 58.200 0.140 0.000 1.107 273 S CB 0.000 63.289 63.200 0.149 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517