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 3kd4_1_A DATA FIRST_RESID 23 DATA SEQUENCE AASEAEYGKV SKAWTLHADG SQEYRSSXEL TLFTHTAXNS TYGESFIVYN DATA SEQUENCE PDFQTLKIHS SYTRQKDGTI VKTPDNAFVE VLPRFAADAP AYNQLKEXVV DATA SEQUENCE VHTGLELGAT IYLDYSIITK PGYYPALDIN ERLQETSPVK ECKVSISVPE DATA SEQUENCE GTPLACGLYG SPVKAVEESH DGIKEVHWTL RNIPASSREA FQPKNREASP DATA SEQUENCE HLVASTYPSG KAALATLDKR LKESQGYESK TFAQFLTDKS GNEQEKVNII DATA SEQUENCE RDHILNNLST CPIPXAXTGY TVRDIDTVLR SAYGTPLEIA QLLNVXLNAA DATA SEQUENCE GIPSEVLAVY PGHLDTDACG LAAIQTLAVK ATVDGKDQYL SASPLTNRGG DATA SEQUENCE LDKVVSLSGT SIEIETTPIQ IKESRSVAIS ADQAKDGFAI CVLPAISAGI DATA SEQUENCE DSWGXSALNS KRSNLFELPS LIREEVTYTV TPAEGXKLQT STQEQVISKP DATA SEQUENCE FGKVTRTITP RGNTIEVVRT IELNKQQFTP AEYSDVRSLI HEWTNPDNRV DATA SEQUENCE LLFSL 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.677 177.584 0.155 0.000 1.274 23 A CA 0.000 52.127 52.037 0.150 0.000 0.836 23 A CB 0.000 19.055 19.000 0.092 0.000 0.831 24 A N -0.126 122.759 122.820 0.107 0.000 1.823 24 A HA 0.233 4.554 4.320 0.001 0.000 0.214 24 A C 2.141 179.779 177.584 0.091 0.000 1.225 24 A CA 2.748 54.840 52.037 0.092 0.000 0.604 24 A CB -1.185 17.851 19.000 0.061 0.000 0.878 24 A HN 2.088 nan 8.150 nan 0.000 0.450 25 S N -0.609 115.126 115.700 0.059 0.000 2.710 25 S HA 0.088 4.559 4.470 0.001 0.000 0.224 25 S C 0.890 175.548 174.600 0.096 0.000 0.948 25 S CA 0.432 58.645 58.200 0.022 0.000 0.949 25 S CB -0.211 62.954 63.200 -0.058 0.000 0.778 25 S HN 0.476 nan 8.310 nan 0.000 0.498 26 E N 1.054 121.352 120.200 0.162 0.000 2.230 26 E HA 0.333 4.683 4.350 0.001 0.000 0.192 26 E C 0.747 177.512 176.600 0.276 0.000 0.987 26 E CA 0.681 57.208 56.400 0.211 0.000 0.841 26 E CB 0.506 30.302 29.700 0.161 0.000 0.783 26 E HN 0.696 nan 8.360 nan 0.000 0.481 27 A N 0.737 123.683 122.820 0.211 0.000 2.612 27 A HA 0.531 4.852 4.320 0.001 0.000 0.293 27 A C -1.411 176.161 177.584 -0.020 0.000 1.075 27 A CA -0.616 51.371 52.037 -0.084 0.000 0.680 27 A CB 2.066 20.826 19.000 -0.399 0.000 1.279 27 A HN -0.010 nan 8.150 nan 0.000 0.411 28 E N 0.412 120.498 120.200 -0.191 0.000 2.321 28 E HA 0.493 4.844 4.350 0.001 0.000 0.278 28 E C -2.005 174.440 176.600 -0.257 0.000 0.902 28 E CA -0.457 55.895 56.400 -0.081 0.000 0.758 28 E CB 1.348 31.127 29.700 0.130 0.000 1.213 28 E HN 0.580 nan 8.360 nan 0.000 0.426 29 Y N 2.495 122.730 120.300 -0.108 0.000 2.504 29 Y HA 0.241 4.792 4.550 0.001 0.000 0.351 29 Y C 1.345 177.186 175.900 -0.099 0.000 0.988 29 Y CA 0.426 58.445 58.100 -0.134 0.000 1.239 29 Y CB 1.476 39.878 38.460 -0.097 0.000 1.128 29 Y HN 0.808 nan 8.280 nan 0.000 0.525 30 G N 3.466 112.255 108.800 -0.018 0.000 2.402 30 G HA2 -0.090 3.871 3.960 0.001 0.000 0.216 30 G HA3 -0.090 3.871 3.960 0.001 0.000 0.216 30 G C 0.270 175.166 174.900 -0.008 0.000 1.162 30 G CA 0.412 45.499 45.100 -0.022 0.000 0.777 30 G HN 0.430 nan 8.290 nan 0.000 0.539 31 K N -0.722 119.662 120.400 -0.028 0.000 2.498 31 K HA 0.569 4.890 4.320 0.001 0.000 0.254 31 K C -1.802 174.781 176.600 -0.029 0.000 0.933 31 K CA -0.613 55.657 56.287 -0.028 0.000 0.806 31 K CB 3.385 35.851 32.500 -0.056 0.000 1.301 31 K HN -0.075 nan 8.250 nan 0.000 0.432 32 V N 1.052 120.941 119.914 -0.042 0.000 2.656 32 V HA 0.472 4.593 4.120 0.001 0.000 0.307 32 V C -0.852 175.205 176.094 -0.063 0.000 1.051 32 V CA -0.687 61.566 62.300 -0.079 0.000 0.893 32 V CB 1.901 33.643 31.823 -0.136 0.000 0.999 32 V HN 0.768 nan 8.190 nan 0.000 0.426 33 S N 4.209 119.853 115.700 -0.093 0.000 2.614 33 S HA 0.669 5.140 4.470 0.001 0.000 0.288 33 S C -1.069 173.425 174.600 -0.177 0.000 1.137 33 S CA -0.716 57.429 58.200 -0.093 0.000 0.992 33 S CB 0.983 64.129 63.200 -0.089 0.000 1.026 33 S HN 0.717 nan 8.310 nan 0.000 0.486 34 K N 2.306 122.613 120.400 -0.154 0.000 2.397 34 K HA 0.791 5.112 4.320 0.001 0.000 0.253 34 K C -1.198 175.212 176.600 -0.317 0.000 0.932 34 K CA -0.784 55.280 56.287 -0.371 0.000 0.795 34 K CB 2.074 34.384 32.500 -0.316 0.000 1.159 34 K HN 0.575 nan 8.250 nan 0.000 0.424 35 A N 3.213 125.728 122.820 -0.509 0.000 2.381 35 A HA 0.583 4.903 4.320 0.001 0.000 0.299 35 A C -1.653 175.816 177.584 -0.192 0.000 1.049 35 A CA -0.722 51.213 52.037 -0.169 0.000 0.715 35 A CB 0.928 19.862 19.000 -0.110 0.000 1.222 35 A HN 0.660 nan 8.150 nan 0.000 0.428 36 W N 1.544 122.932 121.300 0.146 0.000 2.573 36 W HA 0.566 5.227 4.660 0.001 0.000 0.326 36 W C -0.783 175.784 176.519 0.080 0.000 1.049 36 W CA -0.367 57.075 57.345 0.161 0.000 1.220 36 W CB 2.625 32.183 29.460 0.163 0.000 1.373 36 W HN 0.614 nan 8.180 nan 0.000 0.507 37 T N 3.557 118.254 114.554 0.238 0.000 2.881 37 T HA 0.372 4.723 4.350 0.001 0.000 0.290 37 T C -1.112 173.558 174.700 -0.050 0.000 1.000 37 T CA -0.593 61.527 62.100 0.034 0.000 0.978 37 T CB 1.976 70.787 68.868 -0.094 0.000 0.997 37 T HN 0.197 nan 8.240 nan 0.000 0.443 38 L N 4.262 125.430 121.223 -0.091 0.000 2.296 38 L HA 0.517 4.858 4.340 0.001 0.000 0.286 38 L C -0.491 176.268 176.870 -0.185 0.000 1.023 38 L CA -0.285 54.509 54.840 -0.078 0.000 0.812 38 L CB 0.601 42.658 42.059 -0.003 0.000 1.223 38 L HN 0.640 nan 8.230 nan 0.000 0.421 39 H N 3.569 122.696 119.070 0.095 0.000 2.496 39 H HA 0.385 4.941 4.556 0.001 0.000 0.342 39 H C 0.770 176.133 175.328 0.058 0.000 1.170 39 H CA 0.013 56.104 56.048 0.073 0.000 1.274 39 H CB 1.723 31.533 29.762 0.079 0.000 1.538 39 H HN 0.831 nan 8.280 nan 0.000 0.542 40 A N 1.486 124.414 122.820 0.180 0.000 1.986 40 A HA -0.220 4.101 4.320 0.001 0.000 0.220 40 A C 1.534 179.177 177.584 0.099 0.000 1.171 40 A CA 1.973 54.072 52.037 0.104 0.000 0.640 40 A CB -0.490 18.557 19.000 0.077 0.000 0.811 40 A HN 0.774 nan 8.150 nan 0.000 0.451 41 D N -2.450 118.023 120.400 0.121 0.000 2.349 41 D HA 0.274 4.915 4.640 0.001 0.000 0.224 41 D C 1.190 177.560 176.300 0.115 0.000 1.029 41 D CA 1.008 55.068 54.000 0.100 0.000 0.879 41 D CB -0.535 40.316 40.800 0.084 0.000 0.906 41 D HN 0.805 nan 8.370 nan 0.000 0.528 42 G N 0.157 109.038 108.800 0.136 0.000 2.195 42 G HA2 -0.293 3.667 3.960 0.001 0.000 0.246 42 G HA3 -0.293 3.667 3.960 0.001 0.000 0.246 42 G C 0.460 175.473 174.900 0.190 0.000 0.984 42 G CA 0.372 45.553 45.100 0.136 0.000 0.633 42 G HN 0.847 nan 8.290 nan 0.000 0.525 43 S N -0.188 115.645 115.700 0.223 0.000 2.584 43 S HA 0.640 5.111 4.470 0.001 0.000 0.270 43 S C -0.023 174.785 174.600 0.347 0.000 1.346 43 S CA 0.424 58.790 58.200 0.277 0.000 1.018 43 S CB 1.564 64.909 63.200 0.242 0.000 0.899 43 S HN 0.662 nan 8.310 nan 0.000 0.542 44 Q N 0.132 120.145 119.800 0.355 0.000 2.456 44 Q HA 0.533 4.874 4.340 0.001 0.000 0.283 44 Q C -1.304 174.892 176.000 0.326 0.000 1.084 44 Q CA -0.713 55.281 55.803 0.319 0.000 0.801 44 Q CB 2.374 31.333 28.738 0.368 0.000 1.434 44 Q HN 0.877 nan 8.270 nan 0.000 0.419 45 E N 1.007 121.366 120.200 0.265 0.000 2.272 45 E HA 0.352 4.703 4.350 0.001 0.000 0.269 45 E C -2.014 174.725 176.600 0.232 0.000 0.877 45 E CA -0.623 55.922 56.400 0.242 0.000 0.755 45 E CB 1.530 31.357 29.700 0.210 0.000 1.192 45 E HN 0.565 nan 8.360 nan 0.000 0.422 46 Y N 4.112 124.438 120.300 0.044 0.000 2.328 46 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 46 Y C -1.311 174.457 175.900 -0.220 0.000 0.960 46 Y CA -0.891 57.100 58.100 -0.182 0.000 1.134 46 Y CB 1.168 39.547 38.460 -0.135 0.000 1.166 46 Y HN 0.542 nan 8.280 nan 0.000 0.464 47 R N 4.358 124.328 120.500 -0.884 0.000 2.480 47 R HA 0.622 4.963 4.340 0.001 0.000 0.306 47 R C -1.517 174.118 176.300 -1.108 0.000 0.958 47 R CA -0.500 55.130 56.100 -0.784 0.000 0.861 47 R CB 1.354 31.431 30.300 -0.373 0.000 1.171 47 R HN 0.680 nan 8.270 nan 0.000 0.445 48 S N 2.750 117.760 115.700 -1.149 0.000 2.605 48 S HA 0.511 4.982 4.470 0.001 0.000 0.308 48 S C -0.941 173.327 174.600 -0.554 0.000 1.113 48 S CA -0.476 57.165 58.200 -0.932 0.000 1.049 48 S CB 1.083 63.673 63.200 -1.016 0.000 1.001 48 S HN 0.719 nan 8.310 nan 0.000 0.480 52 L N 2.176 123.127 121.223 -0.454 0.000 2.404 52 L HA 0.493 4.833 4.340 0.001 0.000 0.272 52 L C -1.130 175.401 176.870 -0.565 0.000 0.980 52 L CA 0.075 54.558 54.840 -0.595 0.000 0.836 52 L CB 1.939 43.552 42.059 -0.743 0.000 1.238 52 L HN 0.455 nan 8.230 nan 0.000 0.408 53 T N 6.168 120.378 114.554 -0.573 0.000 2.799 53 T HA 0.561 4.911 4.350 0.001 0.000 0.286 53 T C -0.153 174.029 174.700 -0.863 0.000 0.973 53 T CA -0.245 61.464 62.100 -0.651 0.000 1.035 53 T CB 0.711 69.190 68.868 -0.649 0.000 0.932 53 T HN 0.429 nan 8.240 nan 0.000 0.469 54 L N 3.664 124.454 121.223 -0.722 0.000 2.287 54 L HA 0.453 4.794 4.340 0.001 0.000 0.287 54 L C -0.012 176.541 176.870 -0.529 0.000 1.022 54 L CA -0.633 53.877 54.840 -0.548 0.000 0.814 54 L CB 1.075 42.953 42.059 -0.300 0.000 1.217 54 L HN 0.694 nan 8.230 nan 0.000 0.420 55 F N 0.016 119.904 119.950 -0.103 0.000 2.731 55 F HA 0.087 4.615 4.527 0.001 0.000 0.298 55 F C 1.350 177.078 175.800 -0.119 0.000 1.106 55 F CA -0.183 57.760 58.000 -0.096 0.000 1.329 55 F CB 0.573 39.527 39.000 -0.077 0.000 1.100 55 F HN 0.459 nan 8.300 nan 0.000 0.592 56 T N -4.663 109.911 114.554 0.034 0.000 2.906 56 T HA 0.311 4.662 4.350 0.001 0.000 0.295 56 T C 0.486 175.131 174.700 -0.091 0.000 1.075 56 T CA -0.505 61.559 62.100 -0.061 0.000 1.005 56 T CB 1.266 70.151 68.868 0.028 0.000 1.136 56 T HN 0.140 nan 8.240 nan 0.000 0.498 57 H N 0.256 119.356 119.070 0.051 0.000 2.422 57 H HA -0.036 4.522 4.556 0.002 0.000 0.298 57 H C 2.154 177.510 175.328 0.048 0.000 1.098 57 H CA 1.941 58.014 56.048 0.041 0.000 1.315 57 H CB -0.183 29.599 29.762 0.033 0.000 1.382 57 H HN 0.658 nan 8.280 nan 0.000 0.523 58 T N 0.813 115.457 114.554 0.149 0.000 2.684 58 T HA -0.128 4.223 4.350 0.001 0.000 0.267 58 T C 1.502 176.271 174.700 0.115 0.000 1.036 58 T CA 0.831 62.997 62.100 0.111 0.000 1.148 58 T CB -0.431 68.489 68.868 0.087 0.000 0.863 58 T HN 0.461 nan 8.240 nan 0.000 0.436 62 S N -0.098 115.651 115.700 0.082 0.000 2.632 62 S HA 0.246 4.717 4.470 0.001 0.000 0.267 62 S C 1.624 176.265 174.600 0.068 0.000 1.193 62 S CA 0.552 58.779 58.200 0.045 0.000 1.003 62 S CB 0.477 63.675 63.200 -0.005 0.000 1.073 62 S HN 0.186 nan 8.310 nan 0.000 0.553 63 T N -2.312 112.264 114.554 0.037 0.000 3.098 63 T HA -0.028 4.323 4.350 0.001 0.000 0.266 63 T C 1.143 175.967 174.700 0.206 0.000 1.145 63 T CA 0.637 62.824 62.100 0.145 0.000 1.092 63 T CB -0.811 68.153 68.868 0.159 0.000 0.908 63 T HN 0.574 nan 8.240 nan 0.000 0.526 64 Y N 2.277 122.649 120.300 0.119 0.000 2.483 64 Y HA 0.169 4.721 4.550 0.002 0.000 0.291 64 Y C 2.591 178.549 175.900 0.096 0.000 1.143 64 Y CA 0.006 58.156 58.100 0.083 0.000 1.289 64 Y CB -1.064 37.398 38.460 0.004 0.000 0.983 64 Y HN 0.416 nan 8.280 nan 0.000 0.556 65 G N -0.838 108.100 108.800 0.231 0.000 2.559 65 G HA2 -0.047 3.914 3.960 0.001 0.000 0.216 65 G HA3 -0.047 3.914 3.960 0.001 0.000 0.216 65 G C 0.161 175.108 174.900 0.080 0.000 1.126 65 G CA 0.444 45.638 45.100 0.156 0.000 0.778 65 G HN 0.270 nan 8.290 nan 0.000 0.543 66 E N -1.068 119.141 120.200 0.015 0.000 2.369 66 E HA 0.644 4.995 4.350 0.001 0.000 0.270 66 E C -0.970 175.407 176.600 -0.371 0.000 0.909 66 E CA -0.527 55.630 56.400 -0.405 0.000 0.775 66 E CB 1.995 31.316 29.700 -0.632 0.000 1.270 66 E HN -0.024 nan 8.360 nan 0.000 0.445 67 S N 0.700 116.041 115.700 -0.599 0.000 2.532 67 S HA 0.689 5.160 4.470 0.001 0.000 0.301 67 S C -1.263 172.928 174.600 -0.683 0.000 1.083 67 S CA -0.707 57.292 58.200 -0.336 0.000 1.025 67 S CB 0.420 63.639 63.200 0.031 0.000 1.056 67 S HN 0.318 nan 8.310 nan 0.000 0.494 68 F N 1.829 121.806 119.950 0.045 0.000 2.507 68 F HA 0.587 5.115 4.527 0.001 0.000 0.328 68 F C -0.307 175.517 175.800 0.041 0.000 1.136 68 F CA -0.669 57.348 58.000 0.028 0.000 0.930 68 F CB 0.935 39.961 39.000 0.044 0.000 1.166 68 F HN 0.277 nan 8.300 nan 0.000 0.436 69 I N 4.216 124.874 120.570 0.148 0.000 2.439 69 I HA 0.394 4.565 4.170 0.001 0.000 0.283 69 I C -0.919 175.346 176.117 0.247 0.000 1.023 69 I CA -0.825 60.536 61.300 0.102 0.000 1.100 69 I CB 1.700 39.568 38.000 -0.220 0.000 1.238 69 I HN 0.222 nan 8.210 nan 0.000 0.445 70 V N 7.276 127.367 119.914 0.295 0.000 2.481 70 V HA 0.503 4.624 4.120 0.001 0.000 0.286 70 V C -0.643 175.707 176.094 0.427 0.000 1.042 70 V CA -0.352 62.132 62.300 0.306 0.000 0.928 70 V CB 1.115 33.120 31.823 0.305 0.000 0.986 70 V HN 0.671 nan 8.190 nan 0.000 0.462 71 Y N 2.246 122.643 120.300 0.161 0.000 2.689 71 Y HA 0.601 5.152 4.550 0.002 0.000 0.333 71 Y C -0.993 174.990 175.900 0.138 0.000 1.208 71 Y CA -1.795 56.405 58.100 0.166 0.000 1.055 71 Y CB 1.512 40.058 38.460 0.144 0.000 1.304 71 Y HN 0.427 nan 8.280 nan 0.000 0.455 72 N N 2.859 121.655 118.700 0.161 0.000 2.558 72 N HA 0.411 5.151 4.740 0.001 0.000 0.242 72 N C -2.283 173.249 175.510 0.036 0.000 0.979 72 N CA -2.912 50.159 53.050 0.034 0.000 0.931 72 N CB 1.536 40.073 38.487 0.083 0.000 1.122 72 N HN 0.489 nan 8.380 nan 0.000 0.508 73 P HA -0.001 nan 4.420 nan 0.000 0.230 73 P C 0.203 177.473 177.300 -0.049 0.000 1.158 73 P CA 0.619 63.744 63.100 0.041 0.000 0.769 73 P CB 0.584 32.276 31.700 -0.013 0.000 0.807 74 D N -0.910 119.434 120.400 -0.093 0.000 2.218 74 D HA -0.087 4.553 4.640 0.001 0.000 0.204 74 D C 0.943 176.863 176.300 -0.633 0.000 0.976 74 D CA 1.216 55.040 54.000 -0.293 0.000 0.853 74 D CB -0.303 40.377 40.800 -0.199 0.000 0.939 74 D HN 0.301 nan 8.370 nan 0.000 0.481 75 F N -0.652 119.131 119.950 -0.278 0.000 2.856 75 F HA 0.278 4.806 4.527 0.001 0.000 0.338 75 F C 0.476 176.145 175.800 -0.218 0.000 1.100 75 F CA -0.352 57.451 58.000 -0.329 0.000 1.150 75 F CB 0.730 39.278 39.000 -0.753 0.000 1.101 75 F HN -0.327 nan 8.300 nan 0.000 0.548 76 Q N 0.105 119.927 119.800 0.036 0.000 2.394 76 Q HA 0.609 4.950 4.340 0.001 0.000 0.273 76 Q C -0.846 175.246 176.000 0.153 0.000 1.089 76 Q CA -0.661 55.218 55.803 0.126 0.000 0.812 76 Q CB 2.715 31.582 28.738 0.216 0.000 1.353 76 Q HN -0.102 nan 8.270 nan 0.000 0.438 77 T N 1.559 116.150 114.554 0.062 0.000 2.841 77 T HA 0.447 4.797 4.350 0.001 0.000 0.283 77 T C -1.174 173.406 174.700 -0.200 0.000 1.000 77 T CA -0.616 61.463 62.100 -0.035 0.000 0.977 77 T CB 1.042 69.902 68.868 -0.013 0.000 0.979 77 T HN 0.311 nan 8.240 nan 0.000 0.446 78 L N 3.449 124.412 121.223 -0.434 0.000 2.275 78 L HA 0.746 5.087 4.340 0.001 0.000 0.288 78 L C -0.417 176.302 176.870 -0.252 0.000 1.046 78 L CA -0.482 54.086 54.840 -0.454 0.000 0.805 78 L CB 0.771 42.353 42.059 -0.794 0.000 1.193 78 L HN 0.449 nan 8.230 nan 0.000 0.426 79 K N 5.897 126.181 120.400 -0.193 0.000 2.413 79 K HA 0.515 4.836 4.320 0.001 0.000 0.257 79 K C -1.410 174.994 176.600 -0.325 0.000 0.946 79 K CA -0.451 55.685 56.287 -0.252 0.000 0.823 79 K CB 0.785 33.127 32.500 -0.263 0.000 1.109 79 K HN 0.524 nan 8.250 nan 0.000 0.427 80 I N 6.543 126.958 120.570 -0.258 0.000 2.312 80 I HA 0.147 4.318 4.170 0.001 0.000 0.291 80 I C 1.054 177.068 176.117 -0.171 0.000 1.031 80 I CA -0.328 60.885 61.300 -0.145 0.000 1.293 80 I CB 0.849 38.792 38.000 -0.095 0.000 1.403 80 I HN 0.754 nan 8.210 nan 0.000 0.484 81 H N 3.886 123.006 119.070 0.083 0.000 2.384 81 H HA 0.079 4.636 4.556 0.002 0.000 0.300 81 H C 0.659 176.044 175.328 0.094 0.000 1.057 81 H CA 0.667 56.752 56.048 0.061 0.000 1.370 81 H CB 0.640 30.427 29.762 0.041 0.000 1.417 81 H HN 0.658 nan 8.280 nan 0.000 0.527 82 S N -0.818 115.037 115.700 0.258 0.000 2.552 82 S HA 0.454 4.925 4.470 0.001 0.000 0.272 82 S C -0.871 173.898 174.600 0.280 0.000 1.150 82 S CA -0.890 57.475 58.200 0.275 0.000 0.849 82 S CB 2.911 66.311 63.200 0.333 0.000 1.113 82 S HN 0.121 nan 8.310 nan 0.000 0.458 83 S N 1.349 117.250 115.700 0.334 0.000 2.653 83 S HA 0.704 5.175 4.470 0.001 0.000 0.268 83 S C -1.567 173.230 174.600 0.328 0.000 1.153 83 S CA -0.659 57.710 58.200 0.281 0.000 1.036 83 S CB 0.071 63.497 63.200 0.377 0.000 1.103 83 S HN 1.559 nan 8.310 nan 0.000 0.466 84 Y N -0.157 120.228 120.300 0.141 0.000 2.656 84 Y HA 0.768 5.318 4.550 0.001 0.000 0.334 84 Y C -0.872 175.079 175.900 0.086 0.000 1.179 84 Y CA -1.089 57.059 58.100 0.081 0.000 1.050 84 Y CB 0.828 39.294 38.460 0.010 0.000 1.308 84 Y HN 0.267 nan 8.280 nan 0.000 0.456 85 T N 2.572 117.262 114.554 0.226 0.000 2.797 85 T HA 0.463 4.814 4.350 0.001 0.000 0.279 85 T C -0.949 173.876 174.700 0.208 0.000 0.991 85 T CA -0.776 61.407 62.100 0.138 0.000 0.979 85 T CB 1.075 69.984 68.868 0.068 0.000 0.943 85 T HN 0.700 nan 8.240 nan 0.000 0.444 86 R N 3.021 123.645 120.500 0.207 0.000 2.215 86 R HA 0.300 4.641 4.340 0.001 0.000 0.336 86 R C -0.141 176.213 176.300 0.090 0.000 0.996 86 R CA -0.499 55.696 56.100 0.159 0.000 0.847 86 R CB 0.571 30.988 30.300 0.194 0.000 1.127 86 R HN 0.657 nan 8.270 nan 0.000 0.465 87 Q N 2.507 122.341 119.800 0.056 0.000 2.382 87 Q HA 0.087 4.428 4.340 0.001 0.000 0.229 87 Q C 0.672 176.691 176.000 0.032 0.000 1.006 87 Q CA -0.314 55.509 55.803 0.032 0.000 0.916 87 Q CB 1.340 30.093 28.738 0.026 0.000 1.235 87 Q HN 0.508 nan 8.270 nan 0.000 0.512 88 K N 0.915 121.330 120.400 0.025 0.000 2.103 88 K HA -0.181 4.140 4.320 0.001 0.000 0.207 88 K C 1.053 177.669 176.600 0.028 0.000 1.048 88 K CA 1.633 57.938 56.287 0.030 0.000 0.930 88 K CB -0.022 32.497 32.500 0.031 0.000 0.716 88 K HN 0.655 nan 8.250 nan 0.000 0.444 89 D N -0.900 119.514 120.400 0.022 0.000 2.352 89 D HA -0.014 4.627 4.640 0.001 0.000 0.232 89 D C 1.054 177.362 176.300 0.012 0.000 1.055 89 D CA 0.883 54.893 54.000 0.017 0.000 0.891 89 D CB 0.159 40.967 40.800 0.014 0.000 0.897 89 D HN 0.314 nan 8.370 nan 0.000 0.529 90 G N -0.698 108.111 108.800 0.015 0.000 2.194 90 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 90 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 90 G C 0.461 175.357 174.900 -0.007 0.000 0.987 90 G CA 0.190 45.293 45.100 0.004 0.000 0.635 90 G HN 0.461 nan 8.290 nan 0.000 0.520 91 T N 2.575 117.130 114.554 0.001 0.000 2.902 91 T HA 0.455 4.806 4.350 0.001 0.000 0.301 91 T C 0.542 175.241 174.700 -0.002 0.000 1.012 91 T CA 0.365 62.462 62.100 -0.005 0.000 1.151 91 T CB 1.102 69.973 68.868 0.005 0.000 0.946 91 T HN 0.236 nan 8.240 nan 0.000 0.542 92 I N 3.972 124.525 120.570 -0.028 0.000 2.339 92 I HA 0.301 4.472 4.170 0.001 0.000 0.290 92 I C -0.159 175.956 176.117 -0.003 0.000 0.994 92 I CA -0.734 60.544 61.300 -0.036 0.000 1.191 92 I CB 1.454 39.348 38.000 -0.178 0.000 1.343 92 I HN 0.320 nan 8.210 nan 0.000 0.458 93 V N 6.844 126.795 119.914 0.062 0.000 2.304 93 V HA 0.268 4.389 4.120 0.001 0.000 0.278 93 V C 0.415 176.580 176.094 0.119 0.000 1.018 93 V CA -0.966 61.374 62.300 0.067 0.000 0.814 93 V CB 1.378 33.237 31.823 0.060 0.000 1.021 93 V HN 0.658 nan 8.190 nan 0.000 0.440 94 K N 3.045 123.500 120.400 0.093 0.000 2.350 94 K HA 0.234 4.555 4.320 0.001 0.000 0.279 94 K C 0.183 176.867 176.600 0.140 0.000 1.027 94 K CA -0.278 56.092 56.287 0.140 0.000 0.969 94 K CB 0.611 33.159 32.500 0.080 0.000 0.954 94 K HN 0.673 nan 8.250 nan 0.000 0.474 95 T N 7.441 122.102 114.554 0.179 0.000 2.829 95 T HA 0.097 4.448 4.350 0.001 0.000 0.293 95 T C -2.109 172.714 174.700 0.203 0.000 0.970 95 T CA -0.935 61.236 62.100 0.119 0.000 1.168 95 T CB 0.443 69.320 68.868 0.015 0.000 0.911 95 T HN 0.544 nan 8.240 nan 0.000 0.535 96 P HA 0.270 nan 4.420 nan 0.000 0.276 96 P C 0.368 177.822 177.300 0.258 0.000 1.244 96 P CA -0.491 62.699 63.100 0.149 0.000 0.801 96 P CB 0.921 32.665 31.700 0.074 0.000 1.006 97 D N 0.970 121.502 120.400 0.219 0.000 2.133 97 D HA -0.182 4.459 4.640 0.001 0.000 0.195 97 D C 1.371 177.821 176.300 0.250 0.000 0.997 97 D CA 1.656 55.799 54.000 0.239 0.000 0.840 97 D CB -0.698 40.153 40.800 0.085 0.000 0.947 97 D HN 0.538 nan 8.370 nan 0.000 0.452 98 N N 0.367 119.147 118.700 0.134 0.000 2.571 98 N HA 0.005 4.746 4.740 0.001 0.000 0.189 98 N C 0.992 176.527 175.510 0.042 0.000 1.154 98 N CA 0.759 53.857 53.050 0.080 0.000 0.907 98 N CB -0.262 38.250 38.487 0.041 0.000 0.977 98 N HN 0.069 nan 8.380 nan 0.000 0.449 99 A N -0.787 122.043 122.820 0.018 0.000 2.308 99 A HA 0.301 4.622 4.320 0.001 0.000 0.217 99 A C -0.358 177.036 177.584 -0.317 0.000 1.216 99 A CA -0.425 51.514 52.037 -0.163 0.000 0.864 99 A CB -0.352 18.503 19.000 -0.241 0.000 0.902 99 A HN 0.181 nan 8.150 nan 0.000 0.499 100 F N 0.259 120.174 119.950 -0.057 0.000 2.361 100 F HA 0.498 5.026 4.527 0.002 0.000 0.364 100 F C -0.209 175.563 175.800 -0.048 0.000 1.120 100 F CA -0.623 57.339 58.000 -0.064 0.000 1.102 100 F CB 1.663 40.635 39.000 -0.048 0.000 1.183 100 F HN -0.172 nan 8.300 nan 0.000 0.476 101 V N 2.994 122.948 119.914 0.066 0.000 2.487 101 V HA 0.333 4.454 4.120 0.001 0.000 0.298 101 V C -0.333 175.791 176.094 0.049 0.000 1.028 101 V CA -0.999 61.328 62.300 0.044 0.000 0.860 101 V CB 1.732 33.556 31.823 0.002 0.000 0.991 101 V HN 0.630 nan 8.190 nan 0.000 0.427 102 E N 2.663 122.894 120.200 0.053 0.000 2.197 102 E HA 0.687 5.038 4.350 0.001 0.000 0.281 102 E C -0.738 175.870 176.600 0.013 0.000 0.995 102 E CA -0.355 56.073 56.400 0.046 0.000 0.808 102 E CB 1.958 31.693 29.700 0.057 0.000 1.093 102 E HN 0.691 nan 8.360 nan 0.000 0.394 103 V N 1.142 121.054 119.914 -0.004 0.000 3.181 103 V HA 0.529 4.649 4.120 0.001 0.000 0.308 103 V C -1.088 174.965 176.094 -0.068 0.000 1.214 103 V CA -1.271 61.012 62.300 -0.028 0.000 1.053 103 V CB 1.447 33.261 31.823 -0.015 0.000 1.069 103 V HN 0.557 nan 8.190 nan 0.000 0.441 104 L N 3.157 124.327 121.223 -0.088 0.000 2.367 104 L HA 0.630 4.970 4.340 0.001 0.000 0.275 104 L C -2.263 174.480 176.870 -0.211 0.000 1.129 104 L CA -1.157 53.602 54.840 -0.136 0.000 0.839 104 L CB 0.442 42.435 42.059 -0.110 0.000 1.133 104 L HN 0.641 nan 8.230 nan 0.000 0.453 105 P HA 0.142 nan 4.420 nan 0.000 0.266 105 P C 0.367 177.326 177.300 -0.569 0.000 1.195 105 P CA 0.162 62.903 63.100 -0.599 0.000 0.768 105 P CB 0.403 31.344 31.700 -1.265 0.000 0.838 106 R N 2.955 123.210 120.500 -0.409 0.000 2.105 106 R HA -0.187 4.154 4.340 0.001 0.000 0.239 106 R C 1.882 178.083 176.300 -0.165 0.000 1.135 106 R CA 2.404 58.371 56.100 -0.221 0.000 0.967 106 R CB -2.288 27.934 30.300 -0.130 0.000 0.861 106 R HN 0.723 nan 8.270 nan 0.000 0.442 107 F N -0.448 119.471 119.950 -0.053 0.000 2.408 107 F HA 0.265 4.793 4.527 0.002 0.000 0.300 107 F C 2.024 177.781 175.800 -0.072 0.000 1.090 107 F CA 0.087 58.050 58.000 -0.063 0.000 1.427 107 F CB -0.627 38.331 39.000 -0.070 0.000 1.070 107 F HN 0.221 nan 8.300 nan 0.000 0.549 108 A N 0.410 123.219 122.820 -0.019 0.000 2.308 108 A HA 0.661 4.982 4.320 0.001 0.000 0.217 108 A C 1.429 179.007 177.584 -0.009 0.000 1.216 108 A CA 0.137 52.212 52.037 0.063 0.000 0.864 108 A CB -1.129 17.889 19.000 0.031 0.000 0.902 108 A HN 0.433 nan 8.150 nan 0.000 0.499 109 A N 0.589 123.378 122.820 -0.052 0.000 2.498 109 A HA 0.390 4.711 4.320 0.001 0.000 0.239 109 A C 0.414 177.958 177.584 -0.066 0.000 1.068 109 A CA 0.447 52.449 52.037 -0.059 0.000 0.766 109 A CB -0.095 18.870 19.000 -0.058 0.000 1.003 109 A HN 0.562 nan 8.150 nan 0.000 0.497 110 D N -0.847 119.507 120.400 -0.077 0.000 2.911 110 D HA -0.194 4.447 4.640 0.001 0.000 0.227 110 D C 0.168 176.333 176.300 -0.226 0.000 1.164 110 D CA 1.514 55.449 54.000 -0.109 0.000 0.782 110 D CB -1.647 39.103 40.800 -0.083 0.000 1.094 110 D HN 1.192 nan 8.370 nan 0.000 0.425 111 A N -0.362 122.325 122.820 -0.223 0.000 2.893 111 A HA 0.536 4.857 4.320 0.001 0.000 0.333 111 A C -1.696 175.789 177.584 -0.165 0.000 1.152 111 A CA -1.085 50.702 52.037 -0.417 0.000 0.782 111 A CB 1.236 20.151 19.000 -0.141 0.000 1.108 111 A HN -0.192 nan 8.150 nan 0.000 0.469 112 P HA -0.222 nan 4.420 nan 0.000 0.216 112 P C 1.794 179.074 177.300 -0.033 0.000 1.150 112 P CA 2.173 65.255 63.100 -0.031 0.000 0.843 112 P CB 0.322 32.042 31.700 0.033 0.000 0.787 113 A N -1.965 120.826 122.820 -0.048 0.000 2.070 113 A HA -0.169 4.152 4.320 0.001 0.000 0.220 113 A C 1.018 178.270 177.584 -0.553 0.000 1.159 113 A CA 1.351 53.199 52.037 -0.315 0.000 0.656 113 A CB -1.445 17.287 19.000 -0.446 0.000 0.800 113 A HN 0.246 nan 8.150 nan 0.000 0.453 114 Y N -0.118 120.243 120.300 0.101 0.000 2.636 114 Y HA 0.114 4.664 4.550 0.001 0.000 0.260 114 Y C 1.445 177.366 175.900 0.035 0.000 1.177 114 Y CA -0.369 57.783 58.100 0.086 0.000 1.209 114 Y CB -0.294 38.235 38.460 0.115 0.000 1.166 114 Y HN 0.518 nan 8.280 nan 0.000 0.531 115 N N 0.258 119.002 118.700 0.072 0.000 2.521 115 N HA -0.157 4.583 4.740 0.001 0.000 0.188 115 N C 1.408 176.923 175.510 0.009 0.000 1.146 115 N CA 0.737 53.804 53.050 0.029 0.000 0.893 115 N CB -0.099 38.386 38.487 -0.003 0.000 0.975 115 N HN 0.428 nan 8.380 nan 0.000 0.451 116 Q N 0.712 120.525 119.800 0.021 0.000 2.389 116 Q HA 0.051 4.392 4.340 0.001 0.000 0.204 116 Q C 0.406 176.383 176.000 -0.038 0.000 0.944 116 Q CA 0.094 55.891 55.803 -0.010 0.000 0.908 116 Q CB -0.458 28.277 28.738 -0.005 0.000 1.002 116 Q HN 0.452 nan 8.270 nan 0.000 0.493 117 L N 2.233 123.459 121.223 0.005 0.000 2.485 117 L HA 0.107 4.448 4.340 0.001 0.000 0.275 117 L C 0.458 177.233 176.870 -0.159 0.000 1.207 117 L CA 0.447 55.264 54.840 -0.038 0.000 0.855 117 L CB 0.247 42.357 42.059 0.085 0.000 1.114 117 L HN -0.046 nan 8.230 nan 0.000 0.485 118 K N 3.098 123.311 120.400 -0.311 0.000 2.375 118 K HA 0.507 4.828 4.320 0.001 0.000 0.249 118 K C -0.764 175.688 176.600 -0.246 0.000 0.942 118 K CA -0.639 55.428 56.287 -0.367 0.000 0.806 118 K CB 2.834 34.942 32.500 -0.654 0.000 1.227 118 K HN 0.572 nan 8.250 nan 0.000 0.430 122 V N 5.095 124.731 119.914 -0.464 0.000 2.364 122 V HA 0.410 4.531 4.120 0.001 0.000 0.272 122 V C 0.146 175.760 176.094 -0.799 0.000 1.036 122 V CA -0.600 61.309 62.300 -0.653 0.000 0.880 122 V CB 1.667 33.148 31.823 -0.571 0.000 0.991 122 V HN 0.611 nan 8.190 nan 0.000 0.460 123 V N 5.797 125.321 119.914 -0.650 0.000 2.368 123 V HA 0.253 4.374 4.120 0.001 0.000 0.266 123 V C 0.225 176.044 176.094 -0.459 0.000 1.045 123 V CA -0.647 61.357 62.300 -0.494 0.000 0.899 123 V CB 0.323 31.977 31.823 -0.281 0.000 1.006 123 V HN 0.757 nan 8.190 nan 0.000 0.470 124 H N 3.442 122.405 119.070 -0.178 0.000 2.819 124 H HA 0.308 4.865 4.556 0.002 0.000 0.303 124 H C 0.676 175.951 175.328 -0.087 0.000 1.058 124 H CA 0.005 55.973 56.048 -0.133 0.000 1.471 124 H CB 1.074 30.774 29.762 -0.104 0.000 1.480 124 H HN 0.764 nan 8.280 nan 0.000 0.517 125 T N -1.400 113.181 114.554 0.046 0.000 2.948 125 T HA 0.476 4.827 4.350 0.001 0.000 0.285 125 T C 1.180 175.906 174.700 0.042 0.000 1.019 125 T CA -0.390 61.724 62.100 0.023 0.000 1.013 125 T CB 1.736 70.605 68.868 0.001 0.000 1.117 125 T HN 0.673 nan 8.240 nan 0.000 0.533 126 G N 0.437 109.256 108.800 0.032 0.000 2.168 126 G HA2 -0.208 3.753 3.960 0.001 0.000 0.257 126 G HA3 -0.208 3.753 3.960 0.001 0.000 0.257 126 G C 0.069 174.988 174.900 0.031 0.000 0.997 126 G CA 0.244 45.364 45.100 0.034 0.000 0.708 126 G HN 0.908 nan 8.290 nan 0.000 0.520 127 L N -0.018 121.223 121.223 0.031 0.000 2.490 127 L HA 0.464 4.805 4.340 0.001 0.000 0.274 127 L C 0.766 177.657 176.870 0.036 0.000 1.201 127 L CA 0.594 55.447 54.840 0.021 0.000 0.869 127 L CB 0.489 42.565 42.059 0.027 0.000 1.123 127 L HN 0.338 nan 8.230 nan 0.000 0.484 128 E N 2.378 122.591 120.200 0.022 0.000 2.433 128 E HA 0.371 4.722 4.350 0.001 0.000 0.278 128 E C -1.209 175.390 176.600 -0.001 0.000 0.976 128 E CA -1.053 55.371 56.400 0.041 0.000 0.793 128 E CB 2.135 31.856 29.700 0.034 0.000 1.311 128 E HN 0.372 nan 8.360 nan 0.000 0.460 129 L N 1.502 122.720 121.223 -0.010 0.000 2.640 129 L HA 0.010 4.351 4.340 0.001 0.000 0.280 129 L C 1.320 178.174 176.870 -0.026 0.000 1.229 129 L CA 1.420 56.225 54.840 -0.059 0.000 0.919 129 L CB -0.425 41.587 42.059 -0.078 0.000 1.168 129 L HN 1.062 nan 8.230 nan 0.000 0.496 130 G N 2.066 110.828 108.800 -0.062 0.000 2.179 130 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 130 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 130 G C 0.417 175.246 174.900 -0.118 0.000 0.977 130 G CA 0.010 45.074 45.100 -0.061 0.000 0.641 130 G HN 0.996 nan 8.290 nan 0.000 0.533 131 A N -0.248 122.500 122.820 -0.120 0.000 2.386 131 A HA 0.687 5.007 4.320 0.001 0.000 0.248 131 A C 0.564 178.047 177.584 -0.168 0.000 1.082 131 A CA 1.218 53.199 52.037 -0.093 0.000 0.789 131 A CB 0.512 19.479 19.000 -0.055 0.000 1.025 131 A HN 0.810 nan 8.150 nan 0.000 0.490 132 T N 2.217 116.715 114.554 -0.092 0.000 2.809 132 T HA 0.470 4.821 4.350 0.001 0.000 0.284 132 T C -0.154 174.487 174.700 -0.098 0.000 0.992 132 T CA -0.002 62.011 62.100 -0.145 0.000 0.957 132 T CB 0.551 69.378 68.868 -0.069 0.000 0.942 132 T HN 0.439 nan 8.240 nan 0.000 0.439 133 I N 3.527 123.931 120.570 -0.278 0.000 2.416 133 I HA 0.263 4.433 4.170 0.001 0.000 0.288 133 I C -0.738 175.158 176.117 -0.368 0.000 1.051 133 I CA -0.416 60.685 61.300 -0.332 0.000 1.375 133 I CB 0.453 38.098 38.000 -0.591 0.000 1.407 133 I HN 0.558 nan 8.210 nan 0.000 0.516 134 Y N 6.894 126.902 120.300 -0.487 0.000 2.341 134 Y HA 0.611 5.161 4.550 0.001 0.000 0.338 134 Y C -0.492 175.191 175.900 -0.363 0.000 0.965 134 Y CA -0.792 56.992 58.100 -0.526 0.000 1.108 134 Y CB 1.665 39.466 38.460 -1.098 0.000 1.180 134 Y HN 0.346 nan 8.280 nan 0.000 0.458 135 L N 4.303 125.495 121.223 -0.051 0.000 2.464 135 L HA 0.602 4.943 4.340 0.001 0.000 0.266 135 L C -1.830 175.115 176.870 0.125 0.000 0.965 135 L CA -0.436 54.461 54.840 0.094 0.000 0.833 135 L CB 1.958 44.120 42.059 0.171 0.000 1.296 135 L HN 0.598 nan 8.230 nan 0.000 0.405 136 D N 3.571 124.083 120.400 0.186 0.000 2.686 136 D HA 0.459 5.100 4.640 0.001 0.000 0.249 136 D C -1.705 174.753 176.300 0.263 0.000 1.260 136 D CA 0.096 54.183 54.000 0.145 0.000 0.910 136 D CB 1.039 41.922 40.800 0.139 0.000 1.323 136 D HN 0.405 nan 8.370 nan 0.000 0.561 137 Y N -0.004 120.349 120.300 0.089 0.000 2.615 137 Y HA 0.803 5.354 4.550 0.002 0.000 0.341 137 Y C -1.255 174.633 175.900 -0.020 0.000 1.089 137 Y CA -0.992 57.103 58.100 -0.008 0.000 1.049 137 Y CB 1.290 39.724 38.460 -0.043 0.000 1.296 137 Y HN 0.076 nan 8.280 nan 0.000 0.470 138 S N 1.806 117.533 115.700 0.046 0.000 2.536 138 S HA 0.676 5.147 4.470 0.001 0.000 0.298 138 S C -1.037 173.655 174.600 0.153 0.000 1.083 138 S CA -0.783 57.442 58.200 0.041 0.000 0.995 138 S CB 1.334 64.618 63.200 0.140 0.000 1.058 138 S HN 0.589 nan 8.310 nan 0.000 0.488 139 I N 2.629 123.318 120.570 0.199 0.000 2.362 139 I HA 0.426 4.597 4.170 0.001 0.000 0.289 139 I C -1.034 175.208 176.117 0.207 0.000 0.994 139 I CA -0.441 60.984 61.300 0.209 0.000 1.158 139 I CB 1.076 39.289 38.000 0.356 0.000 1.315 139 I HN 0.436 nan 8.210 nan 0.000 0.451 140 I N 5.741 126.400 120.570 0.147 0.000 2.339 140 I HA 0.290 4.461 4.170 0.001 0.000 0.290 140 I C -0.100 176.125 176.117 0.180 0.000 0.994 140 I CA -0.097 61.304 61.300 0.168 0.000 1.191 140 I CB 1.675 39.745 38.000 0.117 0.000 1.343 140 I HN 0.465 nan 8.210 nan 0.000 0.458 141 T N 5.960 120.655 114.554 0.236 0.000 2.779 141 T HA 0.298 4.649 4.350 0.001 0.000 0.280 141 T C -0.089 174.742 174.700 0.217 0.000 0.987 141 T CA -0.888 61.349 62.100 0.227 0.000 0.966 141 T CB 1.006 70.066 68.868 0.321 0.000 0.933 141 T HN 0.559 nan 8.240 nan 0.000 0.442 142 K N 2.974 123.487 120.400 0.188 0.000 2.180 142 K HA 0.386 4.707 4.320 0.001 0.000 0.251 142 K C -2.735 174.001 176.600 0.227 0.000 1.014 142 K CA -1.563 54.836 56.287 0.186 0.000 0.913 142 K CB -0.228 32.360 32.500 0.147 0.000 1.008 142 K HN 0.154 nan 8.250 nan 0.000 0.490 143 P HA 0.011 nan 4.420 nan 0.000 0.268 143 P C 0.333 177.761 177.300 0.214 0.000 1.208 143 P CA 0.830 64.039 63.100 0.182 0.000 0.777 143 P CB 0.468 32.251 31.700 0.138 0.000 0.875 144 G N 0.070 108.972 108.800 0.170 0.000 2.157 144 G HA2 -0.328 3.633 3.960 0.001 0.000 0.239 144 G HA3 -0.328 3.633 3.960 0.001 0.000 0.239 144 G C 0.407 175.342 174.900 0.059 0.000 0.982 144 G CA 0.312 45.501 45.100 0.149 0.000 0.650 144 G HN 0.553 nan 8.290 nan 0.000 0.527 145 Y N -0.073 120.112 120.300 -0.192 0.000 2.472 145 Y HA 0.572 5.123 4.550 0.001 0.000 0.288 145 Y C 0.582 176.302 175.900 -0.299 0.000 1.154 145 Y CA -0.267 57.490 58.100 -0.572 0.000 1.238 145 Y CB 0.526 38.529 38.460 -0.762 0.000 1.287 145 Y HN 0.143 nan 8.280 nan 0.000 0.524 146 Y N 1.986 122.267 120.300 -0.032 0.000 2.328 146 Y HA 0.354 4.905 4.550 0.001 0.000 0.337 146 Y C -1.448 174.413 175.900 -0.066 0.000 1.008 146 Y CA -3.657 54.401 58.100 -0.070 0.000 1.129 146 Y CB 0.668 39.151 38.460 0.039 0.000 1.185 146 Y HN 0.049 nan 8.280 nan 0.000 0.476 147 P HA 0.028 nan 4.420 nan 0.000 0.222 147 P C -0.377 176.786 177.300 -0.230 0.000 1.147 147 P CA 1.193 64.271 63.100 -0.037 0.000 0.790 147 P CB 0.566 32.287 31.700 0.035 0.000 0.780 148 A N -1.795 120.820 122.820 -0.343 0.000 2.586 148 A HA 0.528 4.849 4.320 0.001 0.000 0.290 148 A C -1.782 175.613 177.584 -0.316 0.000 1.086 148 A CA -0.685 51.051 52.037 -0.502 0.000 0.665 148 A CB 0.198 18.416 19.000 -1.303 0.000 1.279 148 A HN -0.010 nan 8.150 nan 0.000 0.423 149 L N 1.307 122.388 121.223 -0.236 0.000 2.360 149 L HA 0.614 4.955 4.340 0.001 0.000 0.276 149 L C -0.848 175.879 176.870 -0.238 0.000 1.121 149 L CA 0.668 55.405 54.840 -0.171 0.000 0.845 149 L CB 0.444 42.453 42.059 -0.083 0.000 1.143 149 L HN 0.611 nan 8.230 nan 0.000 0.452 150 D N 5.681 125.924 120.400 -0.261 0.000 2.375 150 D HA 0.357 4.998 4.640 0.001 0.000 0.241 150 D C -1.223 174.927 176.300 -0.249 0.000 1.361 150 D CA -0.121 53.741 54.000 -0.231 0.000 0.995 150 D CB 0.621 41.261 40.800 -0.266 0.000 1.312 150 D HN 0.451 nan 8.370 nan 0.000 0.576 151 I N 2.707 123.103 120.570 -0.291 0.000 2.509 151 I HA 0.419 4.590 4.170 0.001 0.000 0.293 151 I C -0.248 175.721 176.117 -0.248 0.000 1.020 151 I CA -0.844 60.211 61.300 -0.408 0.000 1.088 151 I CB 1.978 39.497 38.000 -0.803 0.000 1.267 151 I HN 0.154 nan 8.210 nan 0.000 0.430 152 N N 4.232 122.834 118.700 -0.164 0.000 2.710 152 N HA 0.212 4.953 4.740 0.001 0.000 0.244 152 N C -1.324 174.191 175.510 0.009 0.000 1.321 152 N CA -0.410 52.602 53.050 -0.063 0.000 0.758 152 N CB 0.802 39.274 38.487 -0.024 0.000 1.284 152 N HN 0.503 nan 8.380 nan 0.000 0.530 153 E N 1.155 121.346 120.200 -0.016 0.000 2.145 153 E HA 0.328 4.679 4.350 0.001 0.000 0.270 153 E C -0.656 175.873 176.600 -0.119 0.000 0.906 153 E CA -0.666 55.748 56.400 0.023 0.000 0.761 153 E CB 0.862 30.656 29.700 0.158 0.000 1.116 153 E HN 0.353 nan 8.360 nan 0.000 0.408 154 R N 4.833 125.183 120.500 -0.250 0.000 2.401 154 R HA 0.127 4.468 4.340 0.001 0.000 0.299 154 R C 0.191 176.315 176.300 -0.294 0.000 1.064 154 R CA 0.150 55.874 56.100 -0.626 0.000 1.000 154 R CB 0.357 30.427 30.300 -0.383 0.000 0.973 154 R HN 0.743 nan 8.270 nan 0.000 0.438 155 L N 2.695 123.746 121.223 -0.286 0.000 2.609 155 L HA 0.162 4.503 4.340 0.001 0.000 0.230 155 L C 0.943 177.743 176.870 -0.116 0.000 1.087 155 L CA 0.071 54.828 54.840 -0.139 0.000 0.874 155 L CB 0.107 42.111 42.059 -0.093 0.000 1.114 155 L HN 0.636 nan 8.230 nan 0.000 0.488 156 Q N 1.237 120.968 119.800 -0.115 0.000 2.288 156 Q HA 0.151 4.492 4.340 0.001 0.000 0.254 156 Q C -0.537 175.440 176.000 -0.038 0.000 0.932 156 Q CA -0.041 55.732 55.803 -0.051 0.000 0.902 156 Q CB 1.084 29.814 28.738 -0.014 0.000 1.203 156 Q HN 0.080 nan 8.270 nan 0.000 0.415 157 E N 1.134 121.338 120.200 0.007 0.000 2.334 157 E HA 0.159 4.510 4.350 0.001 0.000 0.256 157 E C 0.547 177.230 176.600 0.140 0.000 0.958 157 E CA -0.169 56.276 56.400 0.075 0.000 0.821 157 E CB 1.226 30.983 29.700 0.096 0.000 1.269 157 E HN 0.829 nan 8.360 nan 0.000 0.413 158 T N -2.664 112.011 114.554 0.202 0.000 3.055 158 T HA 0.083 4.434 4.350 0.001 0.000 0.265 158 T C 0.810 175.643 174.700 0.222 0.000 1.111 158 T CA 0.239 62.446 62.100 0.179 0.000 1.118 158 T CB 0.086 69.043 68.868 0.147 0.000 0.909 158 T HN 0.102 nan 8.240 nan 0.000 0.501 159 S N 2.376 118.258 115.700 0.304 0.000 2.621 159 S HA 0.600 5.071 4.470 0.001 0.000 0.302 159 S C -2.766 171.968 174.600 0.224 0.000 1.093 159 S CA -1.453 56.889 58.200 0.238 0.000 1.017 159 S CB 1.678 64.977 63.200 0.166 0.000 1.077 159 S HN 0.157 nan 8.310 nan 0.000 0.517 160 P HA 0.168 nan 4.420 nan 0.000 0.269 160 P C -1.196 176.210 177.300 0.177 0.000 1.209 160 P CA -0.246 62.935 63.100 0.134 0.000 0.776 160 P CB 0.293 32.051 31.700 0.097 0.000 0.876 161 V N 3.821 123.809 119.914 0.123 0.000 2.350 161 V HA 0.199 4.320 4.120 0.001 0.000 0.285 161 V C 1.603 177.738 176.094 0.069 0.000 1.014 161 V CA -0.295 62.068 62.300 0.105 0.000 0.831 161 V CB 1.145 32.980 31.823 0.020 0.000 1.000 161 V HN 0.600 nan 8.190 nan 0.000 0.433 162 K N 3.357 123.799 120.400 0.069 0.000 2.103 162 K HA 0.049 4.370 4.320 0.001 0.000 0.204 162 K C 0.623 177.246 176.600 0.039 0.000 1.052 162 K CA 1.229 57.546 56.287 0.049 0.000 0.945 162 K CB 0.423 32.949 32.500 0.044 0.000 0.722 162 K HN 0.756 nan 8.250 nan 0.000 0.443 163 E N -0.184 120.036 120.200 0.033 0.000 2.311 163 E HA 0.161 4.512 4.350 0.001 0.000 0.281 163 E C -2.208 174.404 176.600 0.020 0.000 0.905 163 E CA -0.757 55.660 56.400 0.029 0.000 0.778 163 E CB 1.855 31.570 29.700 0.026 0.000 1.240 163 E HN 0.187 nan 8.360 nan 0.000 0.410 164 C N 5.484 124.802 119.300 0.030 0.000 2.381 164 C HA 0.561 5.022 4.460 0.001 0.000 0.328 164 C C -1.100 173.932 174.990 0.069 0.000 1.190 164 C CA -0.492 58.541 59.018 0.025 0.000 1.369 164 C CB -0.071 27.675 27.740 0.010 0.000 2.029 164 C HN 0.679 nan 8.230 nan 0.000 0.448 165 K N 4.753 125.193 120.400 0.068 0.000 2.274 165 K HA 0.697 5.018 4.320 0.001 0.000 0.262 165 K C -0.613 176.079 176.600 0.153 0.000 0.961 165 K CA -0.499 55.859 56.287 0.118 0.000 0.833 165 K CB 1.897 34.437 32.500 0.066 0.000 1.102 165 K HN 0.665 nan 8.250 nan 0.000 0.436 166 V N -1.179 118.904 119.914 0.281 0.000 2.789 166 V HA 0.741 4.861 4.120 0.001 0.000 0.311 166 V C -0.706 175.707 176.094 0.532 0.000 1.073 166 V CA -0.681 61.850 62.300 0.385 0.000 0.921 166 V CB 1.827 33.879 31.823 0.382 0.000 1.009 166 V HN 0.675 nan 8.190 nan 0.000 0.426 167 S N 3.551 119.561 115.700 0.516 0.000 2.548 167 S HA 0.834 5.305 4.470 0.001 0.000 0.276 167 S C -1.186 173.726 174.600 0.519 0.000 1.129 167 S CA -0.583 57.893 58.200 0.461 0.000 0.931 167 S CB 1.305 64.655 63.200 0.251 0.000 1.068 167 S HN 0.799 nan 8.310 nan 0.000 0.480 168 I N 3.157 123.990 120.570 0.437 0.000 2.466 168 I HA 0.451 4.622 4.170 0.001 0.000 0.289 168 I C -0.531 175.719 176.117 0.222 0.000 1.026 168 I CA -0.433 61.078 61.300 0.352 0.000 1.078 168 I CB 2.372 40.547 38.000 0.293 0.000 1.249 168 I HN 0.487 nan 8.210 nan 0.000 0.429 169 S N 5.327 121.132 115.700 0.175 0.000 2.532 169 S HA 0.770 5.241 4.470 0.001 0.000 0.299 169 S C -0.532 174.094 174.600 0.043 0.000 1.105 169 S CA -0.700 57.561 58.200 0.100 0.000 1.018 169 S CB 2.189 65.450 63.200 0.100 0.000 1.021 169 S HN 0.503 nan 8.310 nan 0.000 0.483 170 V N 0.301 120.224 119.914 0.015 0.000 3.130 170 V HA 0.796 4.917 4.120 0.001 0.000 0.310 170 V C -3.272 172.810 176.094 -0.021 0.000 1.158 170 V CA -3.140 59.155 62.300 -0.008 0.000 1.029 170 V CB 1.558 33.381 31.823 -0.000 0.000 1.057 170 V HN 0.531 nan 8.190 nan 0.000 0.436 171 P HA 0.236 nan 4.420 nan 0.000 0.271 171 P C -0.382 176.907 177.300 -0.019 0.000 1.216 171 P CA 0.121 63.213 63.100 -0.013 0.000 0.776 171 P CB 0.197 31.902 31.700 0.009 0.000 0.881 172 E N 1.503 121.685 120.200 -0.030 0.000 2.502 172 E HA 0.147 4.498 4.350 0.001 0.000 0.261 172 E C 1.257 177.850 176.600 -0.013 0.000 0.974 172 E CA 1.221 57.606 56.400 -0.025 0.000 0.936 172 E CB -0.251 29.431 29.700 -0.030 0.000 0.926 172 E HN 0.804 nan 8.360 nan 0.000 0.459 173 G N 2.977 111.770 108.800 -0.011 0.000 2.213 173 G HA2 -0.259 3.702 3.960 0.001 0.000 0.236 173 G HA3 -0.259 3.702 3.960 0.001 0.000 0.236 173 G C 0.426 175.323 174.900 -0.004 0.000 0.991 173 G CA 0.164 45.260 45.100 -0.006 0.000 0.629 173 G HN 0.528 nan 8.290 nan 0.000 0.517 174 T N 4.557 119.108 114.554 -0.006 0.000 2.832 174 T HA 0.522 4.873 4.350 0.001 0.000 0.296 174 T C -1.801 172.894 174.700 -0.007 0.000 0.968 174 T CA -0.394 61.702 62.100 -0.007 0.000 1.107 174 T CB 1.961 70.823 68.868 -0.011 0.000 0.916 174 T HN 0.266 nan 8.240 nan 0.000 0.517 175 P HA 0.293 nan 4.420 nan 0.000 0.271 175 P C -1.033 176.265 177.300 -0.003 0.000 1.216 175 P CA -0.579 62.521 63.100 -0.001 0.000 0.776 175 P CB 0.708 32.411 31.700 0.006 0.000 0.881 176 L N 2.510 123.735 121.223 0.004 0.000 2.476 176 L HA 0.695 5.036 4.340 0.001 0.000 0.269 176 L C -1.288 175.594 176.870 0.020 0.000 0.965 176 L CA -0.771 54.075 54.840 0.010 0.000 0.845 176 L CB 1.713 43.781 42.059 0.016 0.000 1.259 176 L HN 0.485 nan 8.230 nan 0.000 0.403 177 A N 4.198 127.032 122.820 0.022 0.000 2.318 177 A HA 0.862 5.183 4.320 0.001 0.000 0.324 177 A C -0.972 176.640 177.584 0.046 0.000 1.170 177 A CA -0.381 51.675 52.037 0.031 0.000 0.810 177 A CB 1.032 20.044 19.000 0.020 0.000 1.198 177 A HN 0.779 nan 8.150 nan 0.000 0.484 178 C N 0.819 120.168 119.300 0.081 0.000 2.783 178 C HA 0.939 5.400 4.460 0.001 0.000 0.312 178 C C 0.380 175.438 174.990 0.115 0.000 1.182 178 C CA -0.243 58.849 59.018 0.123 0.000 1.432 178 C CB 1.679 29.608 27.740 0.315 0.000 1.933 178 C HN 1.343 nan 8.230 nan 0.000 0.473 179 G N 1.224 110.038 108.800 0.024 0.000 2.746 179 G HA2 0.591 4.552 3.960 0.001 0.000 0.297 179 G HA3 0.591 4.552 3.960 0.001 0.000 0.297 179 G C -2.083 172.676 174.900 -0.235 0.000 1.426 179 G CA -0.407 44.635 45.100 -0.098 0.000 0.989 179 G HN 0.641 nan 8.290 nan 0.000 0.520 180 L N 2.011 123.038 121.223 -0.327 0.000 2.262 180 L HA 0.652 4.993 4.340 0.001 0.000 0.288 180 L C -1.173 175.547 176.870 -0.250 0.000 1.035 180 L CA -1.173 53.457 54.840 -0.350 0.000 0.820 180 L CB -0.039 41.720 42.059 -0.500 0.000 1.204 180 L HN 0.469 nan 8.230 nan 0.000 0.424 181 Y N 3.489 123.735 120.300 -0.090 0.000 2.320 181 Y HA 0.528 5.079 4.550 0.002 0.000 0.324 181 Y C 1.426 177.319 175.900 -0.011 0.000 1.190 181 Y CA 0.145 58.221 58.100 -0.040 0.000 1.215 181 Y CB 1.756 40.192 38.460 -0.039 0.000 1.221 181 Y HN 0.778 nan 8.280 nan 0.000 0.486 182 G N 1.292 110.168 108.800 0.128 0.000 2.147 182 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 182 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 182 G C -0.120 174.806 174.900 0.043 0.000 1.005 182 G CA 0.419 45.570 45.100 0.086 0.000 0.713 182 G HN 0.855 nan 8.290 nan 0.000 0.515 183 S N -0.622 115.086 115.700 0.013 0.000 2.535 183 S HA 0.719 5.190 4.470 0.001 0.000 0.272 183 S C -1.777 172.825 174.600 0.003 0.000 1.149 183 S CA -0.088 58.118 58.200 0.010 0.000 0.888 183 S CB 1.971 65.176 63.200 0.008 0.000 1.110 183 S HN 0.097 nan 8.310 nan 0.000 0.463 184 P HA 0.199 nan 4.420 nan 0.000 0.255 184 P C 0.022 177.350 177.300 0.047 0.000 1.248 184 P CA 0.023 63.133 63.100 0.016 0.000 0.807 184 P CB -0.059 31.648 31.700 0.012 0.000 1.150 185 V N 2.234 122.196 119.914 0.079 0.000 2.599 185 V HA -0.003 4.118 4.120 0.001 0.000 0.300 185 V C 1.029 177.247 176.094 0.206 0.000 1.034 185 V CA 0.324 62.704 62.300 0.134 0.000 1.115 185 V CB 0.127 32.051 31.823 0.170 0.000 0.934 185 V HN 0.053 nan 8.190 nan 0.000 0.485 186 K N 3.548 124.022 120.400 0.123 0.000 2.143 186 K HA 0.561 4.882 4.320 0.001 0.000 0.272 186 K C 0.209 176.745 176.600 -0.106 0.000 1.001 186 K CA -0.230 56.090 56.287 0.055 0.000 0.915 186 K CB 1.575 34.064 32.500 -0.019 0.000 1.047 186 K HN 0.794 nan 8.250 nan 0.000 0.458 187 A N 2.311 124.948 122.820 -0.305 0.000 2.540 187 A HA 0.181 4.502 4.320 0.001 0.000 0.239 187 A C -0.023 177.172 177.584 -0.648 0.000 1.061 187 A CA -0.229 51.242 52.037 -0.943 0.000 0.758 187 A CB 0.120 18.669 19.000 -0.752 0.000 0.991 187 A HN 0.380 nan 8.150 nan 0.000 0.502 188 V N 3.705 123.126 119.914 -0.821 0.000 2.398 188 V HA 0.281 4.402 4.120 0.001 0.000 0.286 188 V C 0.128 175.818 176.094 -0.672 0.000 1.026 188 V CA -0.427 61.467 62.300 -0.677 0.000 0.868 188 V CB 1.221 32.586 31.823 -0.763 0.000 0.982 188 V HN 0.990 nan 8.190 nan 0.000 0.443 189 E N 3.477 123.456 120.200 -0.369 0.000 2.204 189 E HA 0.602 4.953 4.350 0.001 0.000 0.276 189 E C -0.595 175.941 176.600 -0.107 0.000 0.974 189 E CA -0.486 55.776 56.400 -0.230 0.000 0.815 189 E CB 2.234 31.837 29.700 -0.162 0.000 1.119 189 E HN 0.734 nan 8.360 nan 0.000 0.393 190 E N 2.090 122.281 120.200 -0.016 0.000 2.294 190 E HA 0.199 4.549 4.350 0.001 0.000 0.272 190 E C -1.562 175.104 176.600 0.109 0.000 0.896 190 E CA -0.482 55.960 56.400 0.070 0.000 0.802 190 E CB 1.175 30.967 29.700 0.153 0.000 1.267 190 E HN 0.492 nan 8.360 nan 0.000 0.406 191 S N 3.250 118.999 115.700 0.082 0.000 2.549 191 S HA 0.753 5.223 4.470 0.001 0.000 0.297 191 S C -0.662 174.017 174.600 0.132 0.000 1.115 191 S CA -0.546 57.690 58.200 0.060 0.000 1.059 191 S CB 1.015 64.215 63.200 0.001 0.000 1.046 191 S HN 0.698 nan 8.310 nan 0.000 0.506 192 H N -1.893 117.185 119.070 0.014 0.000 3.121 192 H HA 0.452 5.009 4.556 0.001 0.000 0.337 192 H C -1.226 174.114 175.328 0.019 0.000 1.198 192 H CA -0.737 55.319 56.048 0.015 0.000 1.274 192 H CB 0.144 29.915 29.762 0.015 0.000 1.954 192 H HN 0.520 nan 8.280 nan 0.000 0.531 193 D N 2.383 122.781 120.400 -0.003 0.000 2.772 193 D HA -0.192 4.449 4.640 0.001 0.000 0.233 193 D C 1.198 177.447 176.300 -0.084 0.000 1.143 193 D CA 1.932 55.925 54.000 -0.011 0.000 0.700 193 D CB -1.419 39.441 40.800 0.101 0.000 1.076 193 D HN 1.606 nan 8.370 nan 0.000 0.430 194 G N -0.542 108.204 108.800 -0.090 0.000 2.148 194 G HA2 -0.323 3.638 3.960 0.001 0.000 0.254 194 G HA3 -0.323 3.638 3.960 0.001 0.000 0.254 194 G C 0.290 175.121 174.900 -0.115 0.000 0.981 194 G CA 0.510 45.565 45.100 -0.074 0.000 0.670 194 G HN 0.550 nan 8.290 nan 0.000 0.528 195 I N -0.046 120.381 120.570 -0.238 0.000 2.474 195 I HA 0.469 4.640 4.170 0.001 0.000 0.294 195 I C 0.215 176.204 176.117 -0.214 0.000 1.005 195 I CA -0.997 60.151 61.300 -0.255 0.000 1.113 195 I CB 2.065 39.826 38.000 -0.399 0.000 1.289 195 I HN 0.085 nan 8.210 nan 0.000 0.436 196 K N 6.110 126.452 120.400 -0.096 0.000 2.240 196 K HA 0.382 4.703 4.320 0.001 0.000 0.271 196 K C -0.863 175.741 176.600 0.006 0.000 1.018 196 K CA -0.417 55.846 56.287 -0.040 0.000 0.874 196 K CB 1.331 33.815 32.500 -0.027 0.000 1.098 196 K HN 0.513 nan 8.250 nan 0.000 0.458 197 E N 4.000 124.230 120.200 0.049 0.000 2.222 197 E HA 0.329 4.680 4.350 0.001 0.000 0.267 197 E C -1.945 174.680 176.600 0.041 0.000 0.884 197 E CA -0.772 55.690 56.400 0.104 0.000 0.764 197 E CB 2.239 32.065 29.700 0.211 0.000 1.169 197 E HN 0.452 nan 8.360 nan 0.000 0.413 198 V N 5.768 125.691 119.914 0.016 0.000 2.709 198 V HA 0.565 4.686 4.120 0.001 0.000 0.308 198 V C -1.255 174.725 176.094 -0.191 0.000 1.062 198 V CA -0.366 61.794 62.300 -0.233 0.000 0.901 198 V CB 1.774 33.388 31.823 -0.349 0.000 1.003 198 V HN 0.816 nan 8.190 nan 0.000 0.425 199 H N 4.061 122.860 119.070 -0.453 0.000 2.980 199 H HA 0.560 5.117 4.556 0.001 0.000 0.367 199 H C -1.889 173.253 175.328 -0.310 0.000 1.206 199 H CA -1.073 54.877 56.048 -0.163 0.000 1.126 199 H CB 1.615 31.383 29.762 0.011 0.000 1.838 199 H HN 0.674 nan 8.280 nan 0.000 0.552 200 W N 0.594 121.994 121.300 0.167 0.000 2.950 200 W HA 0.374 5.035 4.660 0.002 0.000 0.340 200 W C -1.069 175.526 176.519 0.126 0.000 1.139 200 W CA -0.811 56.591 57.345 0.094 0.000 1.188 200 W CB 2.906 32.400 29.460 0.058 0.000 1.426 200 W HN 0.481 nan 8.180 nan 0.000 0.531 201 T N 3.227 117.969 114.554 0.314 0.000 2.847 201 T HA 0.478 4.829 4.350 0.001 0.000 0.291 201 T C -0.623 174.171 174.700 0.156 0.000 0.998 201 T CA -0.516 61.706 62.100 0.202 0.000 0.967 201 T CB 1.022 69.980 68.868 0.151 0.000 0.954 201 T HN -0.007 nan 8.240 nan 0.000 0.441 202 L N 3.389 124.685 121.223 0.123 0.000 2.325 202 L HA 0.658 4.999 4.340 0.001 0.000 0.278 202 L C 0.475 177.382 176.870 0.061 0.000 1.023 202 L CA -0.536 54.355 54.840 0.084 0.000 0.811 202 L CB 1.193 43.289 42.059 0.062 0.000 1.249 202 L HN 0.410 nan 8.230 nan 0.000 0.431 203 R N 2.209 122.740 120.500 0.051 0.000 2.686 203 R HA 0.476 4.817 4.340 0.001 0.000 0.286 203 R C -0.709 175.613 176.300 0.038 0.000 0.969 203 R CA -0.988 55.137 56.100 0.043 0.000 0.898 203 R CB 1.412 31.736 30.300 0.040 0.000 1.183 203 R HN 0.617 nan 8.270 nan 0.000 0.456 204 N N 1.582 120.305 118.700 0.037 0.000 2.708 204 N HA -0.182 4.559 4.740 0.001 0.000 0.255 204 N C -0.662 174.870 175.510 0.037 0.000 1.046 204 N CA 0.789 53.861 53.050 0.037 0.000 0.715 204 N CB -1.099 37.407 38.487 0.032 0.000 0.895 204 N HN 0.569 nan 8.380 nan 0.000 0.545 205 I N 1.367 121.959 120.570 0.037 0.000 2.452 205 I HA 0.115 4.286 4.170 0.001 0.000 0.287 205 I C -1.483 174.660 176.117 0.044 0.000 1.079 205 I CA -1.395 59.925 61.300 0.034 0.000 1.387 205 I CB 0.360 38.374 38.000 0.023 0.000 1.404 205 I HN -0.067 nan 8.210 nan 0.000 0.522 206 P HA 0.067 nan 4.420 nan 0.000 0.269 206 P C -0.340 176.994 177.300 0.057 0.000 1.215 206 P CA -0.368 62.760 63.100 0.046 0.000 0.780 206 P CB 0.545 32.267 31.700 0.037 0.000 0.898 207 A N 2.728 125.589 122.820 0.069 0.000 2.520 207 A HA 0.283 4.604 4.320 0.001 0.000 0.235 207 A C 0.810 178.431 177.584 0.063 0.000 1.065 207 A CA 0.071 52.157 52.037 0.083 0.000 0.764 207 A CB -0.785 18.269 19.000 0.089 0.000 1.002 207 A HN 0.637 nan 8.150 nan 0.000 0.502 208 S N 1.692 117.430 115.700 0.064 0.000 2.584 208 S HA 0.346 4.817 4.470 0.001 0.000 0.270 208 S C 0.528 175.153 174.600 0.041 0.000 1.346 208 S CA 0.099 58.328 58.200 0.049 0.000 1.018 208 S CB 0.764 63.992 63.200 0.046 0.000 0.899 208 S HN 1.176 nan 8.310 nan 0.000 0.542 209 S N 0.164 115.882 115.700 0.030 0.000 2.580 209 S HA 0.229 4.700 4.470 0.001 0.000 0.274 209 S C 1.006 175.614 174.600 0.012 0.000 1.329 209 S CA -0.757 57.455 58.200 0.021 0.000 1.036 209 S CB 0.293 63.502 63.200 0.015 0.000 0.919 209 S HN 0.706 nan 8.310 nan 0.000 0.515 210 R N 1.780 122.285 120.500 0.007 0.000 2.313 210 R HA 0.132 4.473 4.340 0.001 0.000 0.199 210 R C 0.240 176.526 176.300 -0.024 0.000 0.958 210 R CA 0.159 56.256 56.100 -0.006 0.000 1.047 210 R CB 0.006 30.306 30.300 0.000 0.000 0.955 210 R HN 0.674 nan 8.270 nan 0.000 0.481 211 E N 1.342 121.532 120.200 -0.016 0.000 2.502 211 E HA 0.021 4.372 4.350 0.001 0.000 0.261 211 E C -0.147 176.419 176.600 -0.058 0.000 0.974 211 E CA -0.176 56.214 56.400 -0.018 0.000 0.936 211 E CB 0.595 30.297 29.700 0.003 0.000 0.926 211 E HN 0.245 nan 8.360 nan 0.000 0.459 212 A N 2.785 125.533 122.820 -0.120 0.000 2.313 212 A HA 0.299 4.620 4.320 0.001 0.000 0.261 212 A C -0.155 177.302 177.584 -0.212 0.000 1.090 212 A CA -0.374 51.419 52.037 -0.406 0.000 0.807 212 A CB -0.063 18.427 19.000 -0.850 0.000 1.055 212 A HN 0.700 nan 8.150 nan 0.000 0.492 213 F N -2.278 117.713 119.950 0.068 0.000 3.084 213 F HA -0.223 4.304 4.527 0.001 0.000 0.286 213 F C 0.726 176.525 175.800 -0.002 0.000 0.855 213 F CA 1.092 59.096 58.000 0.006 0.000 1.091 213 F CB -2.610 36.436 39.000 0.076 0.000 1.177 213 F HN 0.704 nan 8.300 nan 0.000 0.542 214 Q N 0.937 120.797 119.800 0.100 0.000 2.443 214 Q HA 0.284 4.624 4.340 0.001 0.000 0.232 214 Q C -1.895 174.116 176.000 0.018 0.000 1.026 214 Q CA -1.720 54.124 55.803 0.068 0.000 0.924 214 Q CB 0.209 28.968 28.738 0.036 0.000 1.256 214 Q HN -0.051 nan 8.270 nan 0.000 0.519 215 P HA -0.093 nan 4.420 nan 0.000 0.266 215 P C -0.002 177.277 177.300 -0.034 0.000 1.195 215 P CA 0.276 63.360 63.100 -0.026 0.000 0.768 215 P CB 0.563 32.253 31.700 -0.015 0.000 0.838 216 K N 2.809 123.174 120.400 -0.058 0.000 2.074 216 K HA -0.145 4.175 4.320 0.001 0.000 0.209 216 K C 0.092 176.658 176.600 -0.057 0.000 1.048 216 K CA 1.356 57.606 56.287 -0.061 0.000 0.926 216 K CB -0.045 32.406 32.500 -0.081 0.000 0.713 216 K HN 0.440 nan 8.250 nan 0.000 0.444 217 N N 1.620 120.281 118.700 -0.066 0.000 2.511 217 N HA 0.127 4.868 4.740 0.001 0.000 0.249 217 N C -1.262 174.223 175.510 -0.041 0.000 0.971 217 N CA -0.242 52.761 53.050 -0.078 0.000 0.938 217 N CB 1.587 40.006 38.487 -0.114 0.000 1.131 217 N HN 0.097 nan 8.380 nan 0.000 0.505 218 R N 1.248 121.738 120.500 -0.018 0.000 2.216 218 R HA 0.216 4.557 4.340 0.001 0.000 0.332 218 R C 1.426 177.740 176.300 0.023 0.000 1.056 218 R CA -0.169 55.941 56.100 0.017 0.000 0.901 218 R CB 0.456 30.782 30.300 0.042 0.000 1.039 218 R HN 0.649 nan 8.270 nan 0.000 0.456 219 E N 2.528 122.746 120.200 0.030 0.000 2.158 219 E HA -0.047 4.303 4.350 0.001 0.000 0.191 219 E C 1.477 178.107 176.600 0.049 0.000 0.982 219 E CA 1.234 57.655 56.400 0.036 0.000 0.823 219 E CB 0.001 29.714 29.700 0.022 0.000 0.766 219 E HN 0.706 nan 8.360 nan 0.000 0.468 220 A N 0.365 123.212 122.820 0.044 0.000 2.359 220 A HA 0.425 4.745 4.320 0.001 0.000 0.240 220 A C 1.241 178.866 177.584 0.068 0.000 1.306 220 A CA 0.629 52.694 52.037 0.047 0.000 0.898 220 A CB -0.319 18.700 19.000 0.032 0.000 0.956 220 A HN 0.283 nan 8.150 nan 0.000 0.497 221 S N 1.692 117.455 115.700 0.104 0.000 2.448 221 S HA 0.529 5.000 4.470 0.001 0.000 0.320 221 S C -3.030 171.692 174.600 0.204 0.000 1.071 221 S CA -1.874 56.405 58.200 0.131 0.000 1.113 221 S CB 0.615 63.908 63.200 0.156 0.000 0.972 221 S HN 0.134 nan 8.310 nan 0.000 0.465 222 P HA 0.256 nan 4.420 nan 0.000 0.267 222 P C -1.082 176.240 177.300 0.036 0.000 1.205 222 P CA 0.168 63.314 63.100 0.076 0.000 0.765 222 P CB 0.199 31.902 31.700 0.006 0.000 0.828 223 H N 1.058 120.128 119.070 0.000 0.000 2.771 223 H HA 0.496 5.052 4.556 0.001 0.000 0.361 223 H C -0.804 174.491 175.328 -0.055 0.000 1.108 223 H CA -0.776 55.259 56.048 -0.022 0.000 1.201 223 H CB 1.435 31.183 29.762 -0.024 0.000 1.681 223 H HN 0.225 nan 8.280 nan 0.000 0.534 224 L N 4.067 125.265 121.223 -0.042 0.000 2.275 224 L HA 0.577 4.918 4.340 0.001 0.000 0.288 224 L C -1.270 175.513 176.870 -0.145 0.000 1.046 224 L CA -0.396 54.318 54.840 -0.211 0.000 0.805 224 L CB 0.679 42.520 42.059 -0.363 0.000 1.193 224 L HN 0.446 nan 8.230 nan 0.000 0.426 225 V N 4.889 124.755 119.914 -0.080 0.000 2.588 225 V HA 0.974 5.095 4.120 0.001 0.000 0.304 225 V C -0.169 175.879 176.094 -0.077 0.000 1.042 225 V CA -0.112 62.151 62.300 -0.062 0.000 0.877 225 V CB 1.124 32.955 31.823 0.014 0.000 0.996 225 V HN 1.042 nan 8.190 nan 0.000 0.425 226 A N 3.197 125.939 122.820 -0.130 0.000 2.604 226 A HA 0.938 5.259 4.320 0.001 0.000 0.295 226 A C -0.830 176.692 177.584 -0.103 0.000 1.067 226 A CA -0.416 51.560 52.037 -0.102 0.000 0.683 226 A CB 2.210 21.129 19.000 -0.135 0.000 1.281 226 A HN 1.009 nan 8.150 nan 0.000 0.407 227 S N -0.638 115.031 115.700 -0.052 0.000 2.535 227 S HA 0.598 5.069 4.470 0.001 0.000 0.272 227 S C 0.250 174.831 174.600 -0.032 0.000 1.149 227 S CA 0.465 58.647 58.200 -0.030 0.000 0.888 227 S CB 1.425 64.660 63.200 0.058 0.000 1.110 227 S HN 1.872 nan 8.310 nan 0.000 0.463 228 T N 1.132 115.629 114.554 -0.095 0.000 3.092 228 T HA 0.349 4.700 4.350 0.001 0.000 0.258 228 T C 0.231 174.869 174.700 -0.102 0.000 1.031 228 T CA -0.032 62.011 62.100 -0.095 0.000 0.925 228 T CB -0.557 68.243 68.868 -0.115 0.000 1.036 228 T HN 0.517 nan 8.240 nan 0.000 0.544 229 Y N 2.307 122.570 120.300 -0.061 0.000 2.426 229 Y HA 0.258 4.808 4.550 0.001 0.000 0.344 229 Y C -1.049 174.827 175.900 -0.040 0.000 1.256 229 Y CA -1.744 56.324 58.100 -0.054 0.000 1.451 229 Y CB 0.189 38.606 38.460 -0.071 0.000 1.342 229 Y HN 0.015 nan 8.280 nan 0.000 0.600 230 P HA -0.072 nan 4.420 nan 0.000 0.220 230 P C -0.586 176.741 177.300 0.045 0.000 1.148 230 P CA 1.545 64.686 63.100 0.068 0.000 0.803 230 P CB 0.314 32.046 31.700 0.054 0.000 0.782 231 S N -4.659 111.068 115.700 0.045 0.000 2.615 231 S HA 0.496 4.967 4.470 0.001 0.000 0.268 231 S C 1.155 175.729 174.600 -0.045 0.000 1.146 231 S CA -0.301 57.897 58.200 -0.003 0.000 0.818 231 S CB 0.708 63.895 63.200 -0.020 0.000 1.111 231 S HN 0.037 nan 8.310 nan 0.000 0.465 232 G N 1.125 109.879 108.800 -0.076 0.000 2.440 232 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 232 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 232 G C 1.107 175.925 174.900 -0.137 0.000 1.154 232 G CA 1.243 46.267 45.100 -0.127 0.000 0.767 232 G HN 0.918 nan 8.290 nan 0.000 0.552 233 K N 0.622 120.960 120.400 -0.102 0.000 2.057 233 K HA 0.036 4.356 4.320 0.001 0.000 0.207 233 K C 2.754 179.291 176.600 -0.105 0.000 1.049 233 K CA 1.393 57.628 56.287 -0.087 0.000 0.931 233 K CB -0.364 32.100 32.500 -0.060 0.000 0.714 233 K HN 0.197 nan 8.250 nan 0.000 0.440 234 A N 1.046 123.807 122.820 -0.099 0.000 1.933 234 A HA -0.093 4.228 4.320 0.001 0.000 0.218 234 A C 2.343 179.784 177.584 -0.239 0.000 1.175 234 A CA 1.811 53.792 52.037 -0.094 0.000 0.628 234 A CB -0.844 18.150 19.000 -0.010 0.000 0.814 234 A HN 0.516 nan 8.150 nan 0.000 0.444 235 A N -0.032 122.499 122.820 -0.481 0.000 1.883 235 A HA -0.118 4.203 4.320 0.001 0.000 0.217 235 A C 2.175 179.435 177.584 -0.540 0.000 1.186 235 A CA 1.655 53.051 52.037 -1.069 0.000 0.624 235 A CB -0.694 17.626 19.000 -1.133 0.000 0.822 235 A HN 0.488 nan 8.150 nan 0.000 0.444 236 L N -0.959 120.089 121.223 -0.293 0.000 2.083 236 L HA -0.180 4.161 4.340 0.001 0.000 0.209 236 L C 3.076 179.875 176.870 -0.119 0.000 1.083 236 L CA 1.025 55.770 54.840 -0.158 0.000 0.752 236 L CB -0.557 41.454 42.059 -0.081 0.000 0.899 236 L HN 0.451 nan 8.230 nan 0.000 0.433 237 A N -0.488 122.265 122.820 -0.111 0.000 1.930 237 A HA -0.170 4.151 4.320 0.001 0.000 0.217 237 A C 2.368 179.921 177.584 -0.053 0.000 1.175 237 A CA 2.145 54.143 52.037 -0.064 0.000 0.627 237 A CB -0.828 18.144 19.000 -0.046 0.000 0.815 237 A HN 0.354 nan 8.150 nan 0.000 0.443 238 T N 0.228 114.736 114.554 -0.075 0.000 2.746 238 T HA -0.155 4.196 4.350 0.001 0.000 0.267 238 T C 1.839 176.528 174.700 -0.019 0.000 1.039 238 T CA 1.581 63.667 62.100 -0.023 0.000 1.142 238 T CB -0.395 68.492 68.868 0.032 0.000 0.866 238 T HN 0.327 nan 8.240 nan 0.000 0.444 239 L N 1.728 122.914 121.223 -0.062 0.000 2.012 239 L HA -0.104 4.237 4.340 0.001 0.000 0.210 239 L C 2.090 178.953 176.870 -0.011 0.000 1.073 239 L CA 1.933 56.757 54.840 -0.027 0.000 0.748 239 L CB -0.846 41.182 42.059 -0.052 0.000 0.891 239 L HN 0.103 nan 8.230 nan 0.000 0.431 240 D N -0.486 119.900 120.400 -0.024 0.000 2.123 240 D HA -0.218 4.423 4.640 0.001 0.000 0.196 240 D C 2.148 178.447 176.300 -0.001 0.000 0.992 240 D CA 1.446 55.438 54.000 -0.013 0.000 0.833 240 D CB 0.045 40.833 40.800 -0.019 0.000 0.954 240 D HN 0.368 nan 8.370 nan 0.000 0.455 241 K N -0.253 120.148 120.400 0.002 0.000 2.057 241 K HA -0.073 4.248 4.320 0.001 0.000 0.207 241 K C 2.446 179.057 176.600 0.019 0.000 1.049 241 K CA 0.896 57.190 56.287 0.011 0.000 0.931 241 K CB -0.002 32.508 32.500 0.015 0.000 0.714 241 K HN 0.059 nan 8.250 nan 0.000 0.440 242 R N 0.663 121.177 120.500 0.024 0.000 2.092 242 R HA -0.013 4.327 4.340 0.001 0.000 0.231 242 R C 2.308 178.626 176.300 0.030 0.000 1.119 242 R CA 0.878 56.998 56.100 0.032 0.000 0.970 242 R CB -0.206 30.119 30.300 0.042 0.000 0.864 242 R HN 0.161 nan 8.270 nan 0.000 0.440 243 L N 0.544 121.780 121.223 0.023 0.000 2.083 243 L HA -0.203 4.138 4.340 0.001 0.000 0.209 243 L C 1.843 178.725 176.870 0.019 0.000 1.083 243 L CA 1.532 56.384 54.840 0.020 0.000 0.752 243 L CB -0.237 41.829 42.059 0.012 0.000 0.899 243 L HN 0.122 nan 8.230 nan 0.000 0.433 244 K N -0.329 120.081 120.400 0.017 0.000 2.487 244 K HA -0.059 4.262 4.320 0.001 0.000 0.192 244 K C 1.692 178.305 176.600 0.022 0.000 1.027 244 K CA 0.196 56.493 56.287 0.017 0.000 1.054 244 K CB 0.144 32.652 32.500 0.013 0.000 0.824 244 K HN 0.296 nan 8.250 nan 0.000 0.510 245 E N 0.971 121.186 120.200 0.025 0.000 2.153 245 E HA -0.105 4.246 4.350 0.001 0.000 0.194 245 E C 0.273 176.891 176.600 0.030 0.000 0.988 245 E CA 0.823 57.240 56.400 0.028 0.000 0.811 245 E CB 0.128 29.847 29.700 0.032 0.000 0.746 245 E HN 0.229 nan 8.360 nan 0.000 0.466 246 S N -0.394 115.325 115.700 0.031 0.000 2.565 246 S HA 0.247 4.718 4.470 0.001 0.000 0.274 246 S C 1.047 175.670 174.600 0.037 0.000 1.309 246 S CA -0.040 58.179 58.200 0.033 0.000 1.043 246 S CB 1.549 64.769 63.200 0.033 0.000 0.939 246 S HN 0.252 nan 8.310 nan 0.000 0.504 247 Q N 2.267 122.094 119.800 0.045 0.000 2.170 247 Q HA 0.170 4.511 4.340 0.001 0.000 0.203 247 Q C 1.879 177.923 176.000 0.073 0.000 0.976 247 Q CA 1.751 57.591 55.803 0.062 0.000 0.858 247 Q CB -1.766 27.017 28.738 0.075 0.000 0.907 247 Q HN 2.431 nan 8.270 nan 0.000 0.433 248 G N -1.005 107.835 108.800 0.066 0.000 2.258 248 G HA2 -0.369 3.592 3.960 0.001 0.000 0.274 248 G HA3 -0.369 3.592 3.960 0.001 0.000 0.274 248 G C 0.552 175.478 174.900 0.043 0.000 1.021 248 G CA 0.980 46.108 45.100 0.046 0.000 0.798 248 G HN 0.994 nan 8.290 nan 0.000 0.507 249 Y N 0.294 120.584 120.300 -0.016 0.000 2.097 249 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 249 Y C 2.482 178.358 175.900 -0.040 0.000 1.152 249 Y CA 2.692 60.774 58.100 -0.029 0.000 1.136 249 Y CB -0.149 38.296 38.460 -0.024 0.000 0.975 249 Y HN 0.507 nan 8.280 nan 0.000 0.498 250 E N -0.580 119.590 120.200 -0.050 0.000 2.077 250 E HA -0.193 4.158 4.350 0.001 0.000 0.193 250 E C 2.193 178.716 176.600 -0.128 0.000 0.989 250 E CA 1.632 57.955 56.400 -0.129 0.000 0.800 250 E CB -0.252 29.453 29.700 0.008 0.000 0.746 250 E HN 0.505 nan 8.360 nan 0.000 0.452 251 S N 0.575 116.246 115.700 -0.050 0.000 2.368 251 S HA -0.148 4.323 4.470 0.001 0.000 0.225 251 S C 1.789 176.341 174.600 -0.080 0.000 1.030 251 S CA 1.428 59.630 58.200 0.003 0.000 0.999 251 S CB -0.145 63.063 63.200 0.014 0.000 0.844 251 S HN 0.255 nan 8.310 nan 0.000 0.459 252 K N 0.618 120.921 120.400 -0.162 0.000 2.025 252 K HA -0.034 4.287 4.320 0.001 0.000 0.207 252 K C 2.361 178.769 176.600 -0.320 0.000 1.049 252 K CA 1.598 57.760 56.287 -0.208 0.000 0.933 252 K CB -0.456 31.925 32.500 -0.198 0.000 0.714 252 K HN 0.249 nan 8.250 nan 0.000 0.438 253 T N 1.147 115.399 114.554 -0.503 0.000 2.737 253 T HA -0.133 4.218 4.350 0.001 0.000 0.265 253 T C 1.440 175.731 174.700 -0.682 0.000 1.038 253 T CA 1.008 62.673 62.100 -0.726 0.000 1.144 253 T CB -0.315 68.001 68.868 -0.919 0.000 0.866 253 T HN 0.116 nan 8.240 nan 0.000 0.434 254 F N 2.553 122.190 119.950 -0.520 0.000 2.126 254 F HA -0.022 4.506 4.527 0.001 0.000 0.299 254 F C 2.483 178.147 175.800 -0.227 0.000 1.096 254 F CA 0.554 58.377 58.000 -0.294 0.000 1.255 254 F CB -1.141 37.749 39.000 -0.183 0.000 0.997 254 F HN 0.159 nan 8.300 nan 0.000 0.479 255 A N -0.075 122.617 122.820 -0.213 0.000 1.908 255 A HA -0.248 4.073 4.320 0.001 0.000 0.218 255 A C 2.163 179.635 177.584 -0.188 0.000 1.181 255 A CA 1.871 53.753 52.037 -0.259 0.000 0.627 255 A CB -0.841 18.050 19.000 -0.181 0.000 0.818 255 A HN 0.577 nan 8.150 nan 0.000 0.445 256 Q N -1.412 118.276 119.800 -0.187 0.000 2.046 256 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 256 Q C 1.907 177.936 176.000 0.049 0.000 0.975 256 Q CA 1.457 57.193 55.803 -0.111 0.000 0.836 256 Q CB -0.343 28.294 28.738 -0.168 0.000 0.896 256 Q HN 0.657 nan 8.270 nan 0.000 0.428 257 F N 0.828 120.763 119.950 -0.025 0.000 2.126 257 F HA -0.183 4.345 4.527 0.001 0.000 0.299 257 F C 2.046 177.823 175.800 -0.037 0.000 1.096 257 F CA 0.893 58.897 58.000 0.005 0.000 1.255 257 F CB -0.819 38.235 39.000 0.090 0.000 0.997 257 F HN 0.057 nan 8.300 nan 0.000 0.479 258 L N -0.500 120.759 121.223 0.059 0.000 2.201 258 L HA -0.149 4.191 4.340 0.001 0.000 0.212 258 L C 1.944 178.777 176.870 -0.061 0.000 1.105 258 L CA 1.775 56.557 54.840 -0.097 0.000 0.775 258 L CB -0.622 41.210 42.059 -0.379 0.000 0.913 258 L HN 0.282 nan 8.230 nan 0.000 0.440 259 T N -7.089 107.440 114.554 -0.041 0.000 3.084 259 T HA 0.081 4.432 4.350 0.001 0.000 0.270 259 T C 1.084 175.781 174.700 -0.005 0.000 1.008 259 T CA -0.363 61.715 62.100 -0.036 0.000 0.900 259 T CB 0.105 68.939 68.868 -0.057 0.000 1.084 259 T HN -0.031 nan 8.240 nan 0.000 0.538 260 D N 2.584 123.001 120.400 0.028 0.000 2.133 260 D HA -0.055 4.586 4.640 0.001 0.000 0.195 260 D C 2.447 178.757 176.300 0.018 0.000 0.997 260 D CA 2.106 56.130 54.000 0.039 0.000 0.840 260 D CB -0.146 40.698 40.800 0.074 0.000 0.947 260 D HN 0.677 nan 8.370 nan 0.000 0.452 261 K N 0.862 121.268 120.400 0.011 0.000 2.103 261 K HA 0.008 4.329 4.320 0.001 0.000 0.204 261 K C 1.280 177.879 176.600 -0.002 0.000 1.052 261 K CA 1.003 57.291 56.287 0.003 0.000 0.945 261 K CB -1.169 31.332 32.500 0.001 0.000 0.722 261 K HN 0.378 nan 8.250 nan 0.000 0.443 262 S N 0.034 115.730 115.700 -0.006 0.000 2.558 262 S HA 0.305 4.776 4.470 0.001 0.000 0.291 262 S C 1.544 176.138 174.600 -0.010 0.000 1.306 262 S CA -0.493 57.701 58.200 -0.010 0.000 1.056 262 S CB 0.968 64.158 63.200 -0.017 0.000 0.836 262 S HN 0.595 nan 8.310 nan 0.000 0.504 263 G N 3.045 111.839 108.800 -0.010 0.000 2.733 263 G HA2 -0.019 3.942 3.960 0.001 0.000 0.213 263 G HA3 -0.019 3.942 3.960 0.001 0.000 0.213 263 G C 0.420 175.313 174.900 -0.013 0.000 1.351 263 G CA 0.542 45.636 45.100 -0.010 0.000 0.853 263 G HN 0.910 nan 8.290 nan 0.000 0.590 264 N N -0.123 118.569 118.700 -0.014 0.000 2.463 264 N HA 0.232 4.973 4.740 0.001 0.000 0.270 264 N C 0.678 176.175 175.510 -0.021 0.000 1.205 264 N CA -0.194 52.846 53.050 -0.017 0.000 0.974 264 N CB 1.124 39.601 38.487 -0.017 0.000 1.197 264 N HN 0.380 nan 8.380 nan 0.000 0.504 265 E N -0.946 119.239 120.200 -0.023 0.000 2.153 265 E HA -0.278 4.073 4.350 0.001 0.000 0.194 265 E C 1.192 177.773 176.600 -0.031 0.000 0.988 265 E CA 1.020 57.403 56.400 -0.028 0.000 0.811 265 E CB -0.014 29.668 29.700 -0.030 0.000 0.746 265 E HN 0.666 nan 8.360 nan 0.000 0.466 266 Q N 1.332 121.115 119.800 -0.029 0.000 2.124 266 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 266 Q C 1.813 177.797 176.000 -0.027 0.000 0.977 266 Q CA 1.681 57.466 55.803 -0.030 0.000 0.850 266 Q CB -0.040 28.681 28.738 -0.028 0.000 0.901 266 Q HN 0.295 nan 8.270 nan 0.000 0.429 267 E N -0.208 119.978 120.200 -0.024 0.000 2.077 267 E HA -0.218 4.132 4.350 0.001 0.000 0.193 267 E C 1.622 178.205 176.600 -0.028 0.000 0.989 267 E CA 1.136 57.523 56.400 -0.022 0.000 0.800 267 E CB 0.039 29.728 29.700 -0.018 0.000 0.746 267 E HN 0.328 nan 8.360 nan 0.000 0.452 268 K N 0.076 120.457 120.400 -0.032 0.000 2.057 268 K HA -0.128 4.192 4.320 0.001 0.000 0.207 268 K C 2.197 178.770 176.600 -0.045 0.000 1.049 268 K CA 1.467 57.730 56.287 -0.041 0.000 0.931 268 K CB -0.088 32.388 32.500 -0.041 0.000 0.714 268 K HN 0.049 nan 8.250 nan 0.000 0.440 269 V N 2.509 122.399 119.914 -0.039 0.000 2.287 269 V HA -0.278 3.843 4.120 0.001 0.000 0.248 269 V C 1.800 177.876 176.094 -0.030 0.000 1.053 269 V CA 1.843 64.121 62.300 -0.037 0.000 1.027 269 V CB -0.610 31.191 31.823 -0.037 0.000 0.646 269 V HN 0.342 nan 8.190 nan 0.000 0.447 270 N N 0.225 118.909 118.700 -0.026 0.000 2.120 270 N HA -0.099 4.642 4.740 0.001 0.000 0.188 270 N C 1.771 177.272 175.510 -0.015 0.000 1.024 270 N CA 1.572 54.612 53.050 -0.017 0.000 0.852 270 N CB -0.403 38.075 38.487 -0.015 0.000 1.003 270 N HN 0.441 nan 8.380 nan 0.000 0.424 271 I N 0.864 121.419 120.570 -0.025 0.000 2.179 271 I HA -0.224 3.947 4.170 0.001 0.000 0.242 271 I C 1.871 177.968 176.117 -0.033 0.000 1.088 271 I CA 0.805 62.087 61.300 -0.030 0.000 1.357 271 I CB -0.131 37.837 38.000 -0.053 0.000 1.051 271 I HN 0.043 nan 8.210 nan 0.000 0.409 272 I N 0.375 120.913 120.570 -0.054 0.000 2.163 272 I HA -0.252 3.919 4.170 0.001 0.000 0.240 272 I C 2.647 178.763 176.117 -0.001 0.000 1.081 272 I CA 1.437 62.702 61.300 -0.059 0.000 1.353 272 I CB -1.346 36.609 38.000 -0.076 0.000 1.054 272 I HN 0.282 nan 8.210 nan 0.000 0.407 273 R N 0.918 121.414 120.500 -0.005 0.000 2.096 273 R HA -0.221 4.120 4.340 0.001 0.000 0.240 273 R C 1.889 178.197 176.300 0.014 0.000 1.139 273 R CA 2.157 58.259 56.100 0.004 0.000 0.952 273 R CB -0.103 30.195 30.300 -0.003 0.000 0.854 273 R HN 0.328 nan 8.270 nan 0.000 0.436 274 D N -1.035 119.375 120.400 0.016 0.000 2.117 274 D HA -0.154 4.487 4.640 0.001 0.000 0.198 274 D C 1.755 178.068 176.300 0.021 0.000 0.982 274 D CA 1.280 55.290 54.000 0.015 0.000 0.828 274 D CB -0.464 40.345 40.800 0.015 0.000 0.967 274 D HN 0.417 nan 8.370 nan 0.000 0.464 275 H N 0.402 119.446 119.070 -0.042 0.000 2.352 275 H HA -0.061 4.496 4.556 0.002 0.000 0.299 275 H C 2.095 177.416 175.328 -0.012 0.000 1.097 275 H CA 1.480 57.504 56.048 -0.040 0.000 1.311 275 H CB -0.246 29.449 29.762 -0.112 0.000 1.377 275 H HN 0.078 nan 8.280 nan 0.000 0.504 276 I N -0.335 120.257 120.570 0.037 0.000 2.202 276 I HA -0.241 3.930 4.170 0.001 0.000 0.242 276 I C 2.271 178.368 176.117 -0.033 0.000 1.091 276 I CA 0.915 62.220 61.300 0.007 0.000 1.368 276 I CB -0.206 37.819 38.000 0.042 0.000 1.058 276 I HN 0.254 nan 8.210 nan 0.000 0.410 277 L N 0.552 121.763 121.223 -0.021 0.000 2.042 277 L HA -0.239 4.102 4.340 0.001 0.000 0.210 277 L C 2.033 178.882 176.870 -0.035 0.000 1.076 277 L CA 1.297 56.126 54.840 -0.018 0.000 0.749 277 L CB -0.661 41.394 42.059 -0.008 0.000 0.893 277 L HN 0.350 nan 8.230 nan 0.000 0.432 278 N N -0.495 118.164 118.700 -0.068 0.000 2.457 278 N HA -0.075 4.666 4.740 0.001 0.000 0.180 278 N C 1.148 176.598 175.510 -0.099 0.000 1.050 278 N CA 0.745 53.751 53.050 -0.074 0.000 0.906 278 N CB -0.037 38.404 38.487 -0.077 0.000 0.968 278 N HN 0.406 nan 8.380 nan 0.000 0.445 279 N N -0.380 118.230 118.700 -0.149 0.000 2.166 279 N HA 0.141 4.882 4.740 0.001 0.000 0.213 279 N C -0.685 174.797 175.510 -0.047 0.000 1.222 279 N CA 0.019 52.987 53.050 -0.137 0.000 0.900 279 N CB 1.521 39.819 38.487 -0.316 0.000 1.055 279 N HN 0.048 nan 8.380 nan 0.000 0.515 280 L N 1.130 122.340 121.223 -0.022 0.000 2.362 280 L HA 0.317 4.658 4.340 0.001 0.000 0.275 280 L C 0.172 177.070 176.870 0.047 0.000 0.998 280 L CA -0.447 54.409 54.840 0.027 0.000 0.820 280 L CB 2.000 44.075 42.059 0.027 0.000 1.270 280 L HN -0.055 nan 8.230 nan 0.000 0.415 281 S N 0.418 116.172 115.700 0.091 0.000 2.617 281 S HA 0.653 5.124 4.470 0.001 0.000 0.283 281 S C -0.126 174.540 174.600 0.109 0.000 1.189 281 S CA -0.680 57.573 58.200 0.088 0.000 1.036 281 S CB 1.303 64.558 63.200 0.092 0.000 1.014 281 S HN 0.519 nan 8.310 nan 0.000 0.522 282 T N 1.980 116.578 114.554 0.072 0.000 2.771 282 T HA 0.359 4.710 4.350 0.001 0.000 0.291 282 T C -0.460 174.278 174.700 0.063 0.000 0.954 282 T CA -0.416 61.722 62.100 0.063 0.000 1.045 282 T CB -0.032 68.852 68.868 0.027 0.000 0.917 282 T HN 0.738 nan 8.240 nan 0.000 0.484 283 C N 7.167 126.515 119.300 0.080 0.000 2.239 283 C HA 0.363 4.824 4.460 0.001 0.000 0.325 283 C C -1.639 173.331 174.990 -0.034 0.000 1.231 283 C CA -1.658 57.387 59.018 0.046 0.000 1.652 283 C CB 0.294 28.101 27.740 0.111 0.000 2.284 283 C HN 0.631 nan 8.230 nan 0.000 0.499 284 P HA 0.118 nan 4.420 nan 0.000 0.226 284 P C -0.293 176.853 177.300 -0.257 0.000 1.783 284 P CA 0.335 63.373 63.100 -0.104 0.000 0.980 284 P CB -0.330 31.339 31.700 -0.051 0.000 1.967 285 I N 2.903 123.276 120.570 -0.329 0.000 2.337 285 I HA 0.232 4.403 4.170 0.001 0.000 0.291 285 I C -1.544 174.270 176.117 -0.505 0.000 1.046 285 I CA -2.300 58.678 61.300 -0.538 0.000 1.324 285 I CB 0.245 37.904 38.000 -0.568 0.000 1.409 285 I HN 0.007 nan 8.210 nan 0.000 0.494 291 G N 1.447 109.964 108.800 -0.473 0.000 2.225 291 G HA2 -0.321 3.640 3.960 0.001 0.000 0.267 291 G HA3 -0.321 3.640 3.960 0.001 0.000 0.267 291 G C 0.375 175.176 174.900 -0.165 0.000 1.024 291 G CA 0.395 44.973 45.100 -0.869 0.000 0.784 291 G HN 1.329 nan 8.290 nan 0.000 0.507 292 Y N -1.878 118.360 120.300 -0.105 0.000 3.389 292 Y HA -0.254 4.297 4.550 0.002 0.000 0.213 292 Y C 1.407 177.284 175.900 -0.038 0.000 1.272 292 Y CA 1.970 60.042 58.100 -0.046 0.000 1.444 292 Y CB -2.362 36.093 38.460 -0.009 0.000 1.445 292 Y HN 1.196 nan 8.280 nan 0.000 0.583 293 T N -2.875 111.698 114.554 0.032 0.000 2.888 293 T HA 0.927 5.278 4.350 0.001 0.000 0.288 293 T C -0.113 174.619 174.700 0.054 0.000 1.063 293 T CA -0.380 61.747 62.100 0.045 0.000 1.010 293 T CB 2.285 71.175 68.868 0.036 0.000 1.214 293 T HN 0.682 nan 8.240 nan 0.000 0.533 294 V N -1.707 118.245 119.914 0.063 0.000 3.001 294 V HA 0.736 4.856 4.120 0.001 0.000 0.314 294 V C -0.076 176.064 176.094 0.077 0.000 1.099 294 V CA -1.600 60.743 62.300 0.073 0.000 0.989 294 V CB 1.417 33.270 31.823 0.050 0.000 1.040 294 V HN 1.046 nan 8.190 nan 0.000 0.434 295 R N 0.589 121.139 120.500 0.084 0.000 2.774 295 R HA 0.205 4.546 4.340 0.001 0.000 0.269 295 R C -0.083 176.237 176.300 0.034 0.000 1.068 295 R CA -0.102 56.029 56.100 0.051 0.000 1.180 295 R CB 0.255 30.567 30.300 0.021 0.000 1.077 295 R HN 1.007 nan 8.270 nan 0.000 0.513 296 D N 0.915 121.331 120.400 0.026 0.000 2.586 296 D HA -0.117 4.524 4.640 0.001 0.000 0.234 296 D C 1.111 177.421 176.300 0.016 0.000 1.132 296 D CA 0.114 54.128 54.000 0.023 0.000 0.860 296 D CB 0.567 41.379 40.800 0.020 0.000 1.159 296 D HN 0.307 nan 8.370 nan 0.000 0.490 297 I N 3.205 123.788 120.570 0.022 0.000 2.286 297 I HA -0.186 3.985 4.170 0.001 0.000 0.248 297 I C 1.440 177.567 176.117 0.018 0.000 1.115 297 I CA 1.074 62.385 61.300 0.019 0.000 1.392 297 I CB -0.723 37.289 38.000 0.021 0.000 1.065 297 I HN 0.581 nan 8.210 nan 0.000 0.418 298 D N 0.406 120.820 120.400 0.023 0.000 2.178 298 D HA -0.123 4.518 4.640 0.001 0.000 0.201 298 D C 2.142 178.446 176.300 0.006 0.000 0.980 298 D CA 1.252 55.267 54.000 0.024 0.000 0.842 298 D CB -0.131 40.691 40.800 0.038 0.000 0.948 298 D HN 0.255 nan 8.370 nan 0.000 0.472 299 T N 0.190 114.740 114.554 -0.006 0.000 2.857 299 T HA -0.063 4.288 4.350 0.001 0.000 0.266 299 T C 2.255 176.912 174.700 -0.072 0.000 1.048 299 T CA 0.509 62.589 62.100 -0.033 0.000 1.139 299 T CB -0.197 68.652 68.868 -0.032 0.000 0.874 299 T HN -0.032 nan 8.240 nan 0.000 0.455 300 V N 1.849 121.725 119.914 -0.063 0.000 2.233 300 V HA -0.173 3.948 4.120 0.001 0.000 0.247 300 V C 2.421 178.471 176.094 -0.072 0.000 1.050 300 V CA 1.669 63.912 62.300 -0.095 0.000 1.010 300 V CB -0.840 30.960 31.823 -0.038 0.000 0.637 300 V HN 0.332 nan 8.190 nan 0.000 0.444 301 L N 0.377 121.596 121.223 -0.006 0.000 1.978 301 L HA -0.248 4.093 4.340 0.001 0.000 0.218 301 L C 2.614 179.504 176.870 0.033 0.000 1.075 301 L CA 2.145 57.015 54.840 0.050 0.000 0.767 301 L CB -0.680 41.433 42.059 0.090 0.000 0.890 301 L HN 0.197 nan 8.230 nan 0.000 0.434 302 R N -0.732 119.769 120.500 0.000 0.000 2.152 302 R HA -0.103 4.238 4.340 0.001 0.000 0.232 302 R C 2.341 178.624 176.300 -0.029 0.000 1.117 302 R CA 1.347 57.441 56.100 -0.009 0.000 0.981 302 R CB -0.485 29.805 30.300 -0.017 0.000 0.870 302 R HN 0.704 nan 8.270 nan 0.000 0.451 303 S N -0.211 115.430 115.700 -0.098 0.000 2.461 303 S HA 0.094 4.565 4.470 0.001 0.000 0.228 303 S C 1.385 175.930 174.600 -0.092 0.000 1.005 303 S CA 0.482 58.589 58.200 -0.155 0.000 0.942 303 S CB 0.512 63.445 63.200 -0.444 0.000 0.776 303 S HN 0.370 nan 8.310 nan 0.000 0.514 304 A N -0.384 122.398 122.820 -0.064 0.000 2.979 304 A HA -0.126 4.195 4.320 0.001 0.000 0.260 304 A C 0.231 177.890 177.584 0.124 0.000 1.282 304 A CA 1.261 53.317 52.037 0.032 0.000 0.971 304 A CB -2.870 16.176 19.000 0.076 0.000 1.124 304 A HN 1.577 nan 8.150 nan 0.000 0.826 305 Y N -3.480 116.856 120.300 0.059 0.000 2.588 305 Y HA 0.762 5.313 4.550 0.002 0.000 0.343 305 Y C 0.121 176.075 175.900 0.090 0.000 1.065 305 Y CA -0.997 57.145 58.100 0.071 0.000 1.038 305 Y CB 0.798 39.310 38.460 0.087 0.000 1.297 305 Y HN 1.214 nan 8.280 nan 0.000 0.467 306 G N 0.318 109.243 108.800 0.209 0.000 2.720 306 G HA2 0.489 4.450 3.960 0.001 0.000 0.295 306 G HA3 0.489 4.450 3.960 0.001 0.000 0.295 306 G C -1.039 173.945 174.900 0.140 0.000 1.437 306 G CA -0.570 44.615 45.100 0.142 0.000 0.886 306 G HN 1.004 nan 8.290 nan 0.000 0.509 307 T N -0.276 114.338 114.554 0.100 0.000 2.813 307 T HA 0.381 4.732 4.350 0.001 0.000 0.297 307 T C -1.366 173.331 174.700 -0.005 0.000 1.036 307 T CA -0.909 61.191 62.100 0.001 0.000 1.044 307 T CB 1.678 70.513 68.868 -0.055 0.000 0.993 307 T HN 0.112 nan 8.240 nan 0.000 0.535 308 P HA -0.094 nan 4.420 nan 0.000 0.216 308 P C 1.646 178.929 177.300 -0.029 0.000 1.150 308 P CA 0.462 63.541 63.100 -0.035 0.000 0.843 308 P CB -0.062 31.602 31.700 -0.060 0.000 0.787 309 L N 0.023 121.225 121.223 -0.034 0.000 2.056 309 L HA -0.139 4.202 4.340 0.001 0.000 0.207 309 L C 2.089 178.958 176.870 -0.001 0.000 1.078 309 L CA 1.921 56.747 54.840 -0.022 0.000 0.749 309 L CB -1.252 40.793 42.059 -0.023 0.000 0.901 309 L HN -0.077 nan 8.230 nan 0.000 0.433 310 E N -0.403 119.805 120.200 0.013 0.000 2.077 310 E HA -0.233 4.118 4.350 0.001 0.000 0.193 310 E C 2.246 178.856 176.600 0.018 0.000 0.989 310 E CA 1.795 58.211 56.400 0.025 0.000 0.800 310 E CB -0.221 29.507 29.700 0.047 0.000 0.746 310 E HN 0.559 nan 8.360 nan 0.000 0.452 311 I N 0.952 121.532 120.570 0.016 0.000 2.252 311 I HA -0.253 3.918 4.170 0.001 0.000 0.245 311 I C 2.541 178.663 176.117 0.008 0.000 1.102 311 I CA 0.844 62.153 61.300 0.015 0.000 1.385 311 I CB -0.307 37.702 38.000 0.016 0.000 1.064 311 I HN 0.086 nan 8.210 nan 0.000 0.414 312 A N 0.252 123.072 122.820 -0.000 0.000 1.908 312 A HA -0.310 4.011 4.320 0.001 0.000 0.218 312 A C 2.250 179.834 177.584 -0.001 0.000 1.181 312 A CA 2.188 54.222 52.037 -0.004 0.000 0.627 312 A CB -0.633 18.358 19.000 -0.015 0.000 0.818 312 A HN 0.426 nan 8.150 nan 0.000 0.445 313 Q N -0.843 118.958 119.800 0.002 0.000 2.123 313 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 313 Q C 1.836 177.839 176.000 0.005 0.000 0.966 313 Q CA 1.446 57.251 55.803 0.003 0.000 0.845 313 Q CB -0.469 28.274 28.738 0.007 0.000 0.907 313 Q HN 0.500 nan 8.270 nan 0.000 0.439 314 L N -0.111 121.118 121.223 0.010 0.000 2.012 314 L HA -0.114 4.227 4.340 0.001 0.000 0.210 314 L C 2.032 178.906 176.870 0.006 0.000 1.073 314 L CA 1.759 56.607 54.840 0.014 0.000 0.748 314 L CB -1.037 41.037 42.059 0.025 0.000 0.891 314 L HN 0.452 nan 8.230 nan 0.000 0.431 315 L N 0.096 121.322 121.223 0.006 0.000 2.017 315 L HA -0.230 4.111 4.340 0.001 0.000 0.208 315 L C 2.326 179.190 176.870 -0.011 0.000 1.073 315 L CA 2.216 57.055 54.840 -0.002 0.000 0.745 315 L CB -1.191 40.870 42.059 0.003 0.000 0.894 315 L HN 0.542 nan 8.230 nan 0.000 0.432 316 N N -0.682 118.014 118.700 -0.007 0.000 2.069 316 N HA -0.148 4.592 4.740 0.001 0.000 0.191 316 N C 0.806 176.306 175.510 -0.016 0.000 1.031 316 N CA 1.300 54.345 53.050 -0.009 0.000 0.852 316 N CB -0.322 38.162 38.487 -0.004 0.000 1.018 316 N HN 0.210 nan 8.380 nan 0.000 0.423 320 N N 1.422 120.099 118.700 -0.039 0.000 2.104 320 N HA -0.125 4.615 4.740 0.001 0.000 0.190 320 N C 1.620 177.103 175.510 -0.044 0.000 1.024 320 N CA 1.803 54.832 53.050 -0.035 0.000 0.853 320 N CB 0.002 38.473 38.487 -0.027 0.000 1.008 320 N HN 0.432 nan 8.380 nan 0.000 0.424 321 A N 0.856 123.641 122.820 -0.058 0.000 2.015 321 A HA 0.079 4.400 4.320 0.001 0.000 0.219 321 A C 2.108 179.646 177.584 -0.077 0.000 1.163 321 A CA 1.524 53.516 52.037 -0.075 0.000 0.646 321 A CB -0.370 18.567 19.000 -0.105 0.000 0.806 321 A HN 0.312 nan 8.150 nan 0.000 0.448 322 A N -1.731 121.045 122.820 -0.073 0.000 2.238 322 A HA 0.421 4.742 4.320 0.001 0.000 0.208 322 A C 1.649 179.205 177.584 -0.048 0.000 1.177 322 A CA 1.107 53.104 52.037 -0.066 0.000 0.804 322 A CB -0.917 18.038 19.000 -0.075 0.000 0.823 322 A HN 1.842 nan 8.150 nan 0.000 0.482 323 G N -0.921 107.854 108.800 -0.041 0.000 2.132 323 G HA2 -0.160 3.801 3.960 0.001 0.000 0.234 323 G HA3 -0.160 3.801 3.960 0.001 0.000 0.234 323 G C -0.147 174.734 174.900 -0.031 0.000 0.989 323 G CA 0.132 45.213 45.100 -0.032 0.000 0.676 323 G HN 0.362 nan 8.290 nan 0.000 0.522 324 I N 1.187 121.736 120.570 -0.035 0.000 2.359 324 I HA 0.305 4.476 4.170 0.001 0.000 0.284 324 I C -2.320 173.779 176.117 -0.030 0.000 1.018 324 I CA -2.955 58.324 61.300 -0.034 0.000 1.173 324 I CB 1.146 39.123 38.000 -0.039 0.000 1.326 324 I HN -0.179 nan 8.210 nan 0.000 0.462 325 P HA 0.170 nan 4.420 nan 0.000 0.267 325 P C -0.531 176.757 177.300 -0.020 0.000 1.209 325 P CA 0.425 63.512 63.100 -0.021 0.000 0.763 325 P CB 0.684 32.373 31.700 -0.019 0.000 0.816 326 S N 2.074 117.766 115.700 -0.014 0.000 2.564 326 S HA 0.553 5.024 4.470 0.001 0.000 0.274 326 S C -0.969 173.632 174.600 0.001 0.000 1.124 326 S CA -0.748 57.448 58.200 -0.007 0.000 0.869 326 S CB 2.118 65.311 63.200 -0.011 0.000 1.105 326 S HN 0.373 nan 8.310 nan 0.000 0.472 327 E N 0.660 120.867 120.200 0.012 0.000 2.366 327 E HA 0.436 4.786 4.350 0.001 0.000 0.278 327 E C -1.395 175.214 176.600 0.015 0.000 0.923 327 E CA -0.665 55.742 56.400 0.012 0.000 0.761 327 E CB 2.149 31.858 29.700 0.016 0.000 1.231 327 E HN 0.359 nan 8.360 nan 0.000 0.443 328 V N 3.258 123.173 119.914 0.002 0.000 2.686 328 V HA 0.255 4.376 4.120 0.001 0.000 0.295 328 V C 0.048 176.133 176.094 -0.015 0.000 1.055 328 V CA 0.006 62.302 62.300 -0.007 0.000 1.050 328 V CB 0.417 32.230 31.823 -0.016 0.000 0.984 328 V HN 0.430 nan 8.190 nan 0.000 0.482 329 L N 3.719 124.924 121.223 -0.029 0.000 2.362 329 L HA 0.821 5.162 4.340 0.001 0.000 0.271 329 L C 0.045 176.859 176.870 -0.094 0.000 1.002 329 L CA -0.683 54.125 54.840 -0.053 0.000 0.818 329 L CB 1.880 43.899 42.059 -0.067 0.000 1.298 329 L HN 0.693 nan 8.230 nan 0.000 0.420 330 A N 2.577 125.328 122.820 -0.115 0.000 2.305 330 A HA 0.762 5.083 4.320 0.001 0.000 0.322 330 A C -0.599 176.833 177.584 -0.254 0.000 1.187 330 A CA -0.490 51.410 52.037 -0.228 0.000 0.825 330 A CB 1.329 20.151 19.000 -0.296 0.000 1.164 330 A HN 0.411 nan 8.150 nan 0.000 0.498 331 V N 3.063 122.783 119.914 -0.324 0.000 2.384 331 V HA 0.397 4.518 4.120 0.001 0.000 0.287 331 V C -1.005 174.885 176.094 -0.341 0.000 1.020 331 V CA -0.302 61.853 62.300 -0.242 0.000 0.850 331 V CB 0.368 32.081 31.823 -0.183 0.000 0.987 331 V HN 0.795 nan 8.190 nan 0.000 0.436 332 Y N 4.734 124.951 120.300 -0.138 0.000 2.528 332 Y HA 0.547 5.099 4.550 0.002 0.000 0.335 332 Y C -2.192 173.606 175.900 -0.170 0.000 1.093 332 Y CA -2.918 55.091 58.100 -0.152 0.000 1.134 332 Y CB 1.501 39.868 38.460 -0.154 0.000 1.253 332 Y HN 0.429 nan 8.280 nan 0.000 0.478 333 P HA -0.011 nan 4.420 nan 0.000 0.267 333 P C 0.588 177.811 177.300 -0.128 0.000 1.200 333 P CA 0.541 63.575 63.100 -0.109 0.000 0.772 333 P CB 0.701 32.297 31.700 -0.173 0.000 0.855 334 G N 1.275 109.962 108.800 -0.187 0.000 2.534 334 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 334 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 334 G C 0.816 175.508 174.900 -0.348 0.000 1.128 334 G CA 0.503 45.437 45.100 -0.277 0.000 0.784 334 G HN 0.597 nan 8.290 nan 0.000 0.542 335 H N -0.306 118.698 119.070 -0.110 0.000 2.505 335 H HA 0.349 4.906 4.556 0.001 0.000 0.289 335 H C 0.457 175.733 175.328 -0.087 0.000 1.052 335 H CA -0.294 55.712 56.048 -0.070 0.000 1.156 335 H CB 0.224 29.968 29.762 -0.030 0.000 1.507 335 H HN 0.187 nan 8.280 nan 0.000 0.548 336 L N 0.979 122.123 121.223 -0.131 0.000 2.375 336 L HA 0.101 4.442 4.340 0.001 0.000 0.271 336 L C 0.624 177.443 176.870 -0.085 0.000 1.107 336 L CA -0.633 54.059 54.840 -0.245 0.000 0.806 336 L CB 1.078 42.916 42.059 -0.369 0.000 1.146 336 L HN 0.020 nan 8.230 nan 0.000 0.447 337 D N 1.021 121.452 120.400 0.052 0.000 2.374 337 D HA 0.007 4.648 4.640 0.001 0.000 0.240 337 D C 1.154 177.377 176.300 -0.128 0.000 1.229 337 D CA -0.239 53.761 54.000 0.000 0.000 0.895 337 D CB 1.079 41.926 40.800 0.079 0.000 1.046 337 D HN 0.609 nan 8.370 nan 0.000 0.498 338 T N 0.076 114.476 114.554 -0.256 0.000 3.118 338 T HA -0.079 4.272 4.350 0.001 0.000 0.260 338 T C 1.069 175.598 174.700 -0.286 0.000 1.139 338 T CA 0.256 62.084 62.100 -0.453 0.000 1.085 338 T CB 0.134 68.564 68.868 -0.732 0.000 0.934 338 T HN 0.188 nan 8.240 nan 0.000 0.518 339 D N 2.051 122.352 120.400 -0.164 0.000 2.219 339 D HA 0.092 4.733 4.640 0.001 0.000 0.205 339 D C 1.833 178.086 176.300 -0.077 0.000 0.970 339 D CA 1.147 55.084 54.000 -0.105 0.000 0.851 339 D CB -0.108 40.651 40.800 -0.068 0.000 0.943 339 D HN 0.643 nan 8.370 nan 0.000 0.488 340 A N 0.047 122.827 122.820 -0.066 0.000 2.430 340 A HA 0.243 4.564 4.320 0.001 0.000 0.243 340 A C 0.925 178.495 177.584 -0.024 0.000 1.254 340 A CA -0.310 51.714 52.037 -0.022 0.000 0.914 340 A CB -0.296 18.713 19.000 0.015 0.000 0.998 340 A HN 0.375 nan 8.150 nan 0.000 0.515 341 C N -2.944 116.311 119.300 -0.076 0.000 2.630 341 C HA 0.946 5.407 4.460 0.001 0.000 0.346 341 C C 1.019 175.993 174.990 -0.027 0.000 1.245 341 C CA -0.152 58.835 59.018 -0.051 0.000 1.804 341 C CB 0.963 28.659 27.740 -0.074 0.000 2.279 341 C HN 0.404 nan 8.230 nan 0.000 0.498 342 G N -0.124 108.684 108.800 0.014 0.000 2.782 342 G HA2 0.474 4.435 3.960 0.001 0.000 0.201 342 G HA3 0.474 4.435 3.960 0.001 0.000 0.201 342 G C 0.337 175.233 174.900 -0.007 0.000 1.374 342 G CA -0.789 44.319 45.100 0.014 0.000 1.039 342 G HN 0.867 nan 8.290 nan 0.000 0.576 343 L N 0.407 121.565 121.223 -0.110 0.000 2.341 343 L HA 0.097 4.438 4.340 0.001 0.000 0.214 343 L C 3.103 179.969 176.870 -0.007 0.000 1.115 343 L CA 0.892 55.666 54.840 -0.111 0.000 0.820 343 L CB -0.264 41.641 42.059 -0.257 0.000 0.944 343 L HN 0.519 nan 8.230 nan 0.000 0.452 344 A N 0.535 123.353 122.820 -0.004 0.000 2.019 344 A HA -0.067 4.254 4.320 0.001 0.000 0.219 344 A C 2.401 179.985 177.584 0.001 0.000 1.164 344 A CA 1.493 53.556 52.037 0.044 0.000 0.644 344 A CB -0.378 18.622 19.000 -0.001 0.000 0.805 344 A HN 0.365 nan 8.150 nan 0.000 0.449 345 A N -0.601 122.224 122.820 0.009 0.000 2.206 345 A HA 0.313 4.634 4.320 0.001 0.000 0.211 345 A C 0.839 178.382 177.584 -0.068 0.000 1.158 345 A CA -0.119 51.928 52.037 0.016 0.000 0.761 345 A CB -0.447 18.613 19.000 0.100 0.000 0.801 345 A HN 0.462 nan 8.150 nan 0.000 0.473 346 I N 0.909 121.350 120.570 -0.216 0.000 2.533 346 I HA -0.072 4.099 4.170 0.001 0.000 0.284 346 I C 1.652 177.617 176.117 -0.253 0.000 1.109 346 I CA 0.072 61.102 61.300 -0.449 0.000 1.412 346 I CB 1.182 38.919 38.000 -0.438 0.000 1.396 346 I HN 0.566 nan 8.210 nan 0.000 0.543 347 Q N 4.127 123.776 119.800 -0.252 0.000 2.394 347 Q HA 0.149 4.489 4.340 0.001 0.000 0.218 347 Q C 0.146 176.052 176.000 -0.156 0.000 0.907 347 Q CA 0.270 55.972 55.803 -0.168 0.000 0.919 347 Q CB 0.629 29.283 28.738 -0.141 0.000 1.051 347 Q HN 0.752 nan 8.270 nan 0.000 0.538 348 T N -1.696 112.750 114.554 -0.180 0.000 2.792 348 T HA 0.651 5.002 4.350 0.001 0.000 0.303 348 T C -1.006 173.601 174.700 -0.156 0.000 1.310 348 T CA -0.969 61.044 62.100 -0.145 0.000 1.007 348 T CB 1.362 70.161 68.868 -0.115 0.000 1.335 348 T HN 0.138 nan 8.240 nan 0.000 0.504 349 L N 0.641 121.794 121.223 -0.117 0.000 2.333 349 L HA 0.946 5.286 4.340 0.001 0.000 0.269 349 L C 0.070 176.895 176.870 -0.074 0.000 1.010 349 L CA -1.058 53.721 54.840 -0.102 0.000 0.818 349 L CB 1.844 43.854 42.059 -0.082 0.000 1.306 349 L HN 1.164 nan 8.230 nan 0.000 0.430 350 A N 1.532 124.316 122.820 -0.061 0.000 2.583 350 A HA 0.903 5.223 4.320 0.001 0.000 0.289 350 A C -1.600 175.984 177.584 0.001 0.000 1.151 350 A CA -0.546 51.475 52.037 -0.027 0.000 0.695 350 A CB 1.975 20.950 19.000 -0.042 0.000 1.290 350 A HN 0.315 nan 8.150 nan 0.000 0.419 351 V N 1.034 120.973 119.914 0.041 0.000 2.588 351 V HA 0.483 4.603 4.120 0.001 0.000 0.304 351 V C -0.152 176.016 176.094 0.123 0.000 1.042 351 V CA -0.686 61.647 62.300 0.054 0.000 0.877 351 V CB 1.753 33.593 31.823 0.028 0.000 0.996 351 V HN 0.915 nan 8.190 nan 0.000 0.425 352 K N 3.454 123.934 120.400 0.134 0.000 2.183 352 K HA 0.793 5.114 4.320 0.001 0.000 0.274 352 K C -0.505 176.112 176.600 0.028 0.000 1.009 352 K CA -0.299 56.084 56.287 0.159 0.000 0.888 352 K CB 1.391 34.016 32.500 0.207 0.000 1.078 352 K HN 0.867 nan 8.250 nan 0.000 0.459 353 A N 3.292 126.085 122.820 -0.044 0.000 2.330 353 A HA 0.392 4.713 4.320 0.001 0.000 0.313 353 A C -0.890 176.640 177.584 -0.090 0.000 1.124 353 A CA -0.748 51.256 52.037 -0.056 0.000 0.774 353 A CB 1.462 20.430 19.000 -0.053 0.000 1.198 353 A HN 0.702 nan 8.150 nan 0.000 0.465 354 T N 2.349 116.864 114.554 -0.065 0.000 2.738 354 T HA 0.454 4.805 4.350 0.001 0.000 0.298 354 T C -0.352 174.312 174.700 -0.060 0.000 0.962 354 T CA -0.093 61.966 62.100 -0.068 0.000 0.972 354 T CB 0.483 69.323 68.868 -0.047 0.000 0.928 354 T HN 0.406 nan 8.240 nan 0.000 0.474 355 V N 4.517 124.390 119.914 -0.068 0.000 2.350 355 V HA 0.243 4.364 4.120 0.001 0.000 0.285 355 V C -0.134 175.931 176.094 -0.048 0.000 1.014 355 V CA -0.903 61.364 62.300 -0.056 0.000 0.831 355 V CB 1.067 32.853 31.823 -0.061 0.000 1.000 355 V HN 0.950 nan 8.190 nan 0.000 0.433 356 D N 4.468 124.845 120.400 -0.038 0.000 2.689 356 D HA -0.202 4.439 4.640 0.001 0.000 0.237 356 D C 1.321 177.600 176.300 -0.034 0.000 1.148 356 D CA 1.513 55.494 54.000 -0.032 0.000 0.656 356 D CB -1.072 39.710 40.800 -0.030 0.000 1.050 356 D HN 1.374 nan 8.370 nan 0.000 0.426 357 G N -0.538 108.241 108.800 -0.035 0.000 2.184 357 G HA2 -0.357 3.604 3.960 0.001 0.000 0.264 357 G HA3 -0.357 3.604 3.960 0.001 0.000 0.264 357 G C 0.159 175.034 174.900 -0.042 0.000 0.975 357 G CA 0.785 45.865 45.100 -0.033 0.000 0.642 357 G HN 0.519 nan 8.290 nan 0.000 0.536 358 K N 0.750 121.116 120.400 -0.056 0.000 2.426 358 K HA 0.448 4.769 4.320 0.001 0.000 0.254 358 K C -1.368 175.161 176.600 -0.117 0.000 0.936 358 K CA -1.068 55.174 56.287 -0.075 0.000 0.801 358 K CB 1.715 34.173 32.500 -0.069 0.000 1.139 358 K HN 0.021 nan 8.250 nan 0.000 0.424 359 D N 3.150 123.455 120.400 -0.159 0.000 2.345 359 D HA 0.057 4.698 4.640 0.001 0.000 0.247 359 D C -0.068 175.972 176.300 -0.434 0.000 1.108 359 D CA 0.187 54.023 54.000 -0.273 0.000 0.894 359 D CB 1.084 41.713 40.800 -0.285 0.000 1.203 359 D HN 0.419 nan 8.370 nan 0.000 0.430 360 Q N 0.604 120.122 119.800 -0.470 0.000 2.423 360 Q HA 0.506 4.846 4.340 0.001 0.000 0.278 360 Q C -1.497 174.187 176.000 -0.528 0.000 1.097 360 Q CA -0.992 54.508 55.803 -0.506 0.000 0.809 360 Q CB 1.329 29.936 28.738 -0.219 0.000 1.391 360 Q HN 0.269 nan 8.270 nan 0.000 0.428 361 Y N 0.851 121.139 120.300 -0.019 0.000 2.352 361 Y HA 0.516 5.066 4.550 0.001 0.000 0.339 361 Y C -0.851 175.037 175.900 -0.021 0.000 0.992 361 Y CA -1.050 57.036 58.100 -0.022 0.000 1.100 361 Y CB 1.503 39.948 38.460 -0.025 0.000 1.192 361 Y HN 0.495 nan 8.280 nan 0.000 0.458 362 L N 3.859 125.162 121.223 0.132 0.000 2.305 362 L HA 0.753 5.094 4.340 0.001 0.000 0.284 362 L C -0.241 176.658 176.870 0.050 0.000 1.013 362 L CA -0.078 54.800 54.840 0.064 0.000 0.819 362 L CB 1.339 43.417 42.059 0.032 0.000 1.227 362 L HN 0.783 nan 8.230 nan 0.000 0.417 363 S N 0.992 116.711 115.700 0.033 0.000 2.611 363 S HA 0.701 5.171 4.470 0.001 0.000 0.268 363 S C 0.422 175.024 174.600 0.004 0.000 1.156 363 S CA -0.276 57.929 58.200 0.008 0.000 0.817 363 S CB 1.154 64.350 63.200 -0.006 0.000 1.122 363 S HN 0.516 nan 8.310 nan 0.000 0.466 364 A N 1.062 123.878 122.820 -0.007 0.000 1.902 364 A HA 0.348 4.668 4.320 0.001 0.000 0.217 364 A C 1.284 178.867 177.584 -0.001 0.000 1.181 364 A CA 1.716 53.750 52.037 -0.005 0.000 0.623 364 A CB -0.782 18.211 19.000 -0.012 0.000 0.818 364 A HN 1.240 nan 8.150 nan 0.000 0.443 365 S N -0.579 115.116 115.700 -0.009 0.000 2.503 365 S HA 0.590 5.061 4.470 0.001 0.000 0.301 365 S C -3.094 171.504 174.600 -0.004 0.000 1.087 365 S CA -1.879 56.318 58.200 -0.006 0.000 1.042 365 S CB 1.193 64.381 63.200 -0.020 0.000 1.043 365 S HN 0.024 nan 8.310 nan 0.000 0.489 366 P HA 0.156 nan 4.420 nan 0.000 0.267 366 P C 0.725 178.024 177.300 -0.002 0.000 1.205 366 P CA -0.086 63.028 63.100 0.022 0.000 0.765 366 P CB 0.350 32.070 31.700 0.032 0.000 0.828 367 L N 2.104 123.322 121.223 -0.008 0.000 2.187 367 L HA -0.167 4.174 4.340 0.001 0.000 0.213 367 L C 2.085 178.918 176.870 -0.062 0.000 1.100 367 L CA 2.043 56.834 54.840 -0.082 0.000 0.765 367 L CB -1.085 40.843 42.059 -0.218 0.000 0.904 367 L HN 0.475 nan 8.230 nan 0.000 0.437 368 T N -4.516 110.039 114.554 0.002 0.000 3.113 368 T HA -0.037 4.314 4.350 0.001 0.000 0.263 368 T C 1.478 176.173 174.700 -0.007 0.000 1.143 368 T CA 0.575 62.681 62.100 0.010 0.000 1.090 368 T CB -0.285 68.617 68.868 0.056 0.000 0.922 368 T HN 0.219 nan 8.240 nan 0.000 0.521 369 N N 2.037 120.728 118.700 -0.016 0.000 2.106 369 N HA 0.039 4.780 4.740 0.001 0.000 0.188 369 N C 1.996 177.473 175.510 -0.054 0.000 1.029 369 N CA 1.138 54.174 53.050 -0.024 0.000 0.848 369 N CB -0.182 38.289 38.487 -0.026 0.000 1.007 369 N HN 0.507 nan 8.380 nan 0.000 0.423 370 R N -0.176 120.280 120.500 -0.073 0.000 2.223 370 R HA 0.222 4.563 4.340 0.001 0.000 0.198 370 R C 1.407 177.651 176.300 -0.093 0.000 0.984 370 R CA 0.449 56.492 56.100 -0.094 0.000 1.018 370 R CB 0.015 30.251 30.300 -0.107 0.000 0.945 370 R HN 0.190 nan 8.270 nan 0.000 0.479 371 G N 0.803 109.553 108.800 -0.083 0.000 2.651 371 G HA2 -0.411 3.550 3.960 0.001 0.000 0.315 371 G HA3 -0.411 3.550 3.960 0.001 0.000 0.315 371 G C 0.871 175.711 174.900 -0.099 0.000 1.258 371 G CA 0.258 45.310 45.100 -0.081 0.000 1.002 371 G HN 0.438 nan 8.290 nan 0.000 0.551 372 G N -0.090 108.655 108.800 -0.092 0.000 2.776 372 G HA2 0.289 4.250 3.960 0.001 0.000 0.209 372 G HA3 0.289 4.250 3.960 0.001 0.000 0.209 372 G C 1.708 176.528 174.900 -0.134 0.000 1.145 372 G CA 0.909 45.946 45.100 -0.105 0.000 0.791 372 G HN 0.624 nan 8.290 nan 0.000 0.530 373 L N -0.242 120.900 121.223 -0.135 0.000 2.191 373 L HA 0.050 4.391 4.340 0.001 0.000 0.212 373 L C 0.391 177.155 176.870 -0.177 0.000 1.103 373 L CA 0.718 55.463 54.840 -0.159 0.000 0.769 373 L CB -0.158 41.818 42.059 -0.138 0.000 0.908 373 L HN 0.121 nan 8.230 nan 0.000 0.438 374 D N -0.999 119.312 120.400 -0.149 0.000 2.374 374 D HA 0.300 4.941 4.640 0.001 0.000 0.239 374 D C -0.593 175.637 176.300 -0.117 0.000 0.991 374 D CA -0.497 53.423 54.000 -0.134 0.000 0.960 374 D CB 1.939 42.668 40.800 -0.119 0.000 1.284 374 D HN -0.245 nan 8.370 nan 0.000 0.512 375 K N 0.392 120.747 120.400 -0.075 0.000 2.265 375 K HA 0.518 4.839 4.320 0.001 0.000 0.267 375 K C -1.554 175.054 176.600 0.014 0.000 0.994 375 K CA -0.506 55.753 56.287 -0.046 0.000 0.860 375 K CB 0.999 33.466 32.500 -0.055 0.000 1.099 375 K HN 0.106 nan 8.250 nan 0.000 0.448 376 V N 5.173 125.066 119.914 -0.035 0.000 2.448 376 V HA 0.499 4.620 4.120 0.001 0.000 0.295 376 V C -0.907 175.176 176.094 -0.018 0.000 1.025 376 V CA -0.852 61.416 62.300 -0.053 0.000 0.859 376 V CB 1.625 33.352 31.823 -0.159 0.000 0.988 376 V HN 0.587 nan 8.190 nan 0.000 0.431 377 V N 3.633 123.564 119.914 0.028 0.000 2.577 377 V HA 0.476 4.597 4.120 0.001 0.000 0.303 377 V C 0.284 176.384 176.094 0.010 0.000 1.042 377 V CA -0.648 61.672 62.300 0.033 0.000 0.872 377 V CB 2.242 34.122 31.823 0.096 0.000 0.998 377 V HN 0.983 nan 8.190 nan 0.000 0.423 378 S N 4.781 120.479 115.700 -0.002 0.000 2.584 378 S HA 0.321 4.792 4.470 0.001 0.000 0.270 378 S C 1.055 175.650 174.600 -0.008 0.000 1.346 378 S CA -0.467 57.730 58.200 -0.004 0.000 1.018 378 S CB 0.515 63.717 63.200 0.004 0.000 0.899 378 S HN 0.589 nan 8.310 nan 0.000 0.542 379 L N 1.612 122.826 121.223 -0.016 0.000 2.353 379 L HA -0.072 4.269 4.340 0.001 0.000 0.220 379 L C 2.523 179.378 176.870 -0.025 0.000 1.133 379 L CA 1.290 56.115 54.840 -0.025 0.000 0.798 379 L CB -0.958 41.085 42.059 -0.028 0.000 0.922 379 L HN 0.966 nan 8.230 nan 0.000 0.445 380 S N -1.050 114.640 115.700 -0.017 0.000 2.603 380 S HA 0.171 4.641 4.470 0.001 0.000 0.220 380 S C 1.455 176.043 174.600 -0.019 0.000 0.967 380 S CA 0.378 58.568 58.200 -0.017 0.000 0.920 380 S CB 0.471 63.665 63.200 -0.010 0.000 0.773 380 S HN 0.537 nan 8.310 nan 0.000 0.529 381 G N 0.290 109.078 108.800 -0.019 0.000 2.159 381 G HA2 -0.194 3.767 3.960 0.001 0.000 0.227 381 G HA3 -0.194 3.767 3.960 0.001 0.000 0.227 381 G C 0.027 174.914 174.900 -0.022 0.000 0.986 381 G CA -0.026 45.060 45.100 -0.024 0.000 0.651 381 G HN 0.569 nan 8.290 nan 0.000 0.523 382 T N 2.105 116.651 114.554 -0.014 0.000 2.743 382 T HA 0.564 4.915 4.350 0.001 0.000 0.293 382 T C 0.640 175.331 174.700 -0.014 0.000 0.945 382 T CA 0.239 62.331 62.100 -0.013 0.000 1.030 382 T CB 1.467 70.333 68.868 -0.004 0.000 0.912 382 T HN 0.309 nan 8.240 nan 0.000 0.483 383 S N 3.218 118.904 115.700 -0.023 0.000 2.562 383 S HA 0.341 4.812 4.470 0.001 0.000 0.281 383 S C 0.209 174.795 174.600 -0.024 0.000 1.333 383 S CA -0.496 57.687 58.200 -0.029 0.000 1.052 383 S CB 0.130 63.305 63.200 -0.041 0.000 0.884 383 S HN 0.507 nan 8.310 nan 0.000 0.506 384 I N 2.519 123.068 120.570 -0.035 0.000 2.418 384 I HA 0.236 4.407 4.170 0.001 0.000 0.287 384 I C -0.391 175.697 176.117 -0.048 0.000 1.008 384 I CA -0.682 60.600 61.300 -0.030 0.000 1.104 384 I CB 1.613 39.589 38.000 -0.040 0.000 1.264 384 I HN 0.405 nan 8.210 nan 0.000 0.438 385 E N 6.870 127.055 120.200 -0.025 0.000 1.814 385 E HA 0.247 4.598 4.350 0.001 0.000 0.264 385 E C -0.062 176.524 176.600 -0.024 0.000 1.179 385 E CA -0.353 56.029 56.400 -0.032 0.000 0.972 385 E CB 0.256 29.944 29.700 -0.020 0.000 1.077 385 E HN 0.340 nan 8.360 nan 0.000 0.417 386 I N 2.809 123.340 120.570 -0.064 0.000 2.556 386 I HA -0.049 4.122 4.170 0.001 0.000 0.284 386 I C 1.405 177.507 176.117 -0.024 0.000 1.114 386 I CA -0.048 61.214 61.300 -0.063 0.000 1.418 386 I CB 0.034 37.931 38.000 -0.171 0.000 1.394 386 I HN 0.396 nan 8.210 nan 0.000 0.552 387 E N 4.784 124.997 120.200 0.022 0.000 2.374 387 E HA 0.227 4.578 4.350 0.001 0.000 0.260 387 E C -0.841 175.760 176.600 0.002 0.000 1.101 387 E CA -0.540 55.869 56.400 0.014 0.000 0.907 387 E CB 0.623 30.342 29.700 0.032 0.000 1.014 387 E HN 0.479 nan 8.360 nan 0.000 0.427 388 T N 2.390 116.939 114.554 -0.008 0.000 2.743 388 T HA 0.276 4.627 4.350 0.001 0.000 0.292 388 T C -0.786 173.915 174.700 0.002 0.000 0.972 388 T CA -0.530 61.562 62.100 -0.014 0.000 0.967 388 T CB 1.071 69.921 68.868 -0.031 0.000 0.926 388 T HN 0.417 nan 8.240 nan 0.000 0.459 389 T N 6.141 120.701 114.554 0.010 0.000 2.812 389 T HA 0.461 4.812 4.350 0.001 0.000 0.282 389 T C -2.528 172.185 174.700 0.022 0.000 0.990 389 T CA -1.504 60.607 62.100 0.018 0.000 0.960 389 T CB 1.466 70.349 68.868 0.025 0.000 0.948 389 T HN 0.223 nan 8.240 nan 0.000 0.438 390 P HA 0.168 nan 4.420 nan 0.000 0.268 390 P C -0.148 177.168 177.300 0.027 0.000 1.205 390 P CA -0.562 62.556 63.100 0.029 0.000 0.771 390 P CB 0.362 32.075 31.700 0.021 0.000 0.858 391 I N 3.209 123.803 120.570 0.040 0.000 2.588 391 I HA 0.050 4.221 4.170 0.001 0.000 0.283 391 I C 0.818 176.935 176.117 -0.001 0.000 1.119 391 I CA 0.335 61.654 61.300 0.031 0.000 1.419 391 I CB -0.083 37.953 38.000 0.061 0.000 1.394 391 I HN 0.297 nan 8.210 nan 0.000 0.562 392 Q N 6.569 126.364 119.800 -0.009 0.000 2.333 392 Q HA 0.556 4.897 4.340 0.001 0.000 0.265 392 Q C -0.781 175.200 176.000 -0.033 0.000 0.989 392 Q CA -0.501 55.286 55.803 -0.026 0.000 0.842 392 Q CB 2.676 31.404 28.738 -0.015 0.000 1.262 392 Q HN 0.477 nan 8.270 nan 0.000 0.451 393 I N 2.052 122.589 120.570 -0.056 0.000 2.433 393 I HA 0.391 4.562 4.170 0.001 0.000 0.292 393 I C -0.207 175.884 176.117 -0.042 0.000 1.001 393 I CA -0.481 60.788 61.300 -0.052 0.000 1.119 393 I CB 1.782 39.736 38.000 -0.076 0.000 1.289 393 I HN 0.250 nan 8.210 nan 0.000 0.438 394 K N 6.433 126.816 120.400 -0.029 0.000 2.637 394 K HA 0.513 4.834 4.320 0.001 0.000 0.248 394 K C -1.336 175.246 176.600 -0.030 0.000 0.971 394 K CA -0.417 55.855 56.287 -0.025 0.000 0.858 394 K CB 1.432 33.919 32.500 -0.021 0.000 1.170 394 K HN 0.579 nan 8.250 nan 0.000 0.443 395 E N 1.363 121.538 120.200 -0.042 0.000 2.416 395 E HA 0.445 4.796 4.350 0.001 0.000 0.273 395 E C -1.217 175.314 176.600 -0.114 0.000 0.935 395 E CA -1.170 55.191 56.400 -0.065 0.000 0.784 395 E CB 2.433 32.097 29.700 -0.060 0.000 1.301 395 E HN 0.373 nan 8.360 nan 0.000 0.454 396 S N 0.538 116.166 115.700 -0.120 0.000 2.536 396 S HA 0.590 5.061 4.470 0.001 0.000 0.287 396 S C -0.962 173.548 174.600 -0.150 0.000 1.101 396 S CA -0.821 57.291 58.200 -0.146 0.000 0.950 396 S CB 1.322 64.476 63.200 -0.077 0.000 1.056 396 S HN 0.262 nan 8.310 nan 0.000 0.481 397 R N 1.060 121.449 120.500 -0.185 0.000 2.725 397 R HA 0.608 4.949 4.340 0.001 0.000 0.277 397 R C -1.191 175.122 176.300 0.022 0.000 0.987 397 R CA -0.673 55.384 56.100 -0.071 0.000 0.901 397 R CB 1.977 32.250 30.300 -0.045 0.000 1.207 397 R HN 0.581 nan 8.270 nan 0.000 0.463 398 S N 0.642 116.370 115.700 0.047 0.000 2.509 398 S HA 0.652 5.123 4.470 0.001 0.000 0.297 398 S C -0.579 174.066 174.600 0.075 0.000 1.118 398 S CA -0.666 57.570 58.200 0.059 0.000 1.074 398 S CB 1.890 65.108 63.200 0.030 0.000 1.038 398 S HN 0.260 nan 8.310 nan 0.000 0.498 399 V N 2.027 121.986 119.914 0.074 0.000 2.623 399 V HA 0.727 4.848 4.120 0.001 0.000 0.304 399 V C -0.196 175.907 176.094 0.015 0.000 1.054 399 V CA -0.795 61.536 62.300 0.052 0.000 0.882 399 V CB 1.545 33.409 31.823 0.068 0.000 1.002 399 V HN 0.979 nan 8.190 nan 0.000 0.424 400 A N 6.001 128.816 122.820 -0.007 0.000 2.312 400 A HA 0.954 5.275 4.320 0.001 0.000 0.326 400 A C -0.700 176.844 177.584 -0.067 0.000 1.172 400 A CA -0.505 51.509 52.037 -0.038 0.000 0.821 400 A CB 0.704 19.686 19.000 -0.030 0.000 1.166 400 A HN 0.790 nan 8.150 nan 0.000 0.493 401 I N 1.943 122.439 120.570 -0.123 0.000 2.466 401 I HA 0.317 4.488 4.170 0.001 0.000 0.289 401 I C 0.470 176.492 176.117 -0.157 0.000 1.026 401 I CA -0.475 60.729 61.300 -0.161 0.000 1.078 401 I CB 2.210 40.030 38.000 -0.301 0.000 1.249 401 I HN 0.690 nan 8.210 nan 0.000 0.429 402 S N 4.128 119.764 115.700 -0.107 0.000 2.610 402 S HA 0.522 4.993 4.470 0.001 0.000 0.273 402 S C 1.108 175.653 174.600 -0.091 0.000 1.274 402 S CA -0.167 57.981 58.200 -0.086 0.000 1.023 402 S CB 1.873 65.041 63.200 -0.054 0.000 0.962 402 S HN 0.756 nan 8.310 nan 0.000 0.523 403 A N 1.494 124.267 122.820 -0.077 0.000 2.172 403 A HA 0.114 4.435 4.320 0.001 0.000 0.216 403 A C 1.879 179.437 177.584 -0.042 0.000 1.154 403 A CA 1.613 53.612 52.037 -0.063 0.000 0.701 403 A CB -1.976 16.992 19.000 -0.054 0.000 0.789 403 A HN 1.091 nan 8.150 nan 0.000 0.465 404 D N -0.131 120.246 120.400 -0.037 0.000 2.108 404 D HA -0.266 4.375 4.640 0.001 0.000 0.190 404 D C 1.912 178.202 176.300 -0.017 0.000 0.995 404 D CA 1.694 55.680 54.000 -0.024 0.000 0.834 404 D CB -0.790 39.997 40.800 -0.022 0.000 0.967 404 D HN 0.702 nan 8.370 nan 0.000 0.446 405 Q N -0.714 119.073 119.800 -0.021 0.000 2.508 405 Q HA 0.232 4.573 4.340 0.001 0.000 0.214 405 Q C 1.710 177.718 176.000 0.013 0.000 0.979 405 Q CA 0.809 56.609 55.803 -0.005 0.000 0.911 405 Q CB 0.155 28.886 28.738 -0.012 0.000 0.969 405 Q HN 0.605 nan 8.270 nan 0.000 0.504 406 A N -0.524 122.297 122.820 0.001 0.000 2.589 406 A HA 0.292 4.613 4.320 0.001 0.000 0.283 406 A C 1.692 179.275 177.584 -0.000 0.000 1.187 406 A CA 0.226 52.272 52.037 0.016 0.000 0.957 406 A CB -0.114 18.886 19.000 -0.000 0.000 1.175 406 A HN 0.199 nan 8.150 nan 0.000 0.532 407 K N 0.323 120.723 120.400 -0.000 0.000 2.152 407 K HA -0.146 4.175 4.320 0.001 0.000 0.206 407 K C 0.723 177.325 176.600 0.003 0.000 1.048 407 K CA 1.853 58.137 56.287 -0.005 0.000 0.933 407 K CB -0.572 31.926 32.500 -0.003 0.000 0.721 407 K HN 0.410 nan 8.250 nan 0.000 0.447 408 D N -1.375 119.042 120.400 0.027 0.000 2.370 408 D HA 0.306 4.947 4.640 0.001 0.000 0.230 408 D C 1.183 177.531 176.300 0.079 0.000 1.143 408 D CA 0.759 54.787 54.000 0.047 0.000 0.834 408 D CB 0.321 41.155 40.800 0.057 0.000 0.944 408 D HN 0.566 nan 8.370 nan 0.000 0.504 409 G N -0.322 108.489 108.800 0.019 0.000 2.424 409 G HA2 -0.207 3.754 3.960 0.001 0.000 0.207 409 G HA3 -0.207 3.754 3.960 0.001 0.000 0.207 409 G C 0.108 174.829 174.900 -0.299 0.000 1.061 409 G CA -0.628 44.417 45.100 -0.091 0.000 0.657 409 G HN 0.263 nan 8.290 nan 0.000 0.508 410 F N 1.130 121.096 119.950 0.027 0.000 2.599 410 F HA 0.792 5.320 4.527 0.001 0.000 0.311 410 F C 0.186 176.017 175.800 0.052 0.000 1.076 410 F CA -0.322 57.705 58.000 0.045 0.000 0.937 410 F CB 2.483 41.502 39.000 0.032 0.000 1.282 410 F HN 0.482 nan 8.300 nan 0.000 0.460 411 A N 2.727 125.725 122.820 0.297 0.000 2.319 411 A HA 0.786 5.107 4.320 0.001 0.000 0.310 411 A C -1.069 176.666 177.584 0.252 0.000 1.152 411 A CA -0.495 51.666 52.037 0.207 0.000 0.783 411 A CB 0.453 19.527 19.000 0.123 0.000 1.184 411 A HN 0.695 nan 8.150 nan 0.000 0.474 412 I N 2.527 123.190 120.570 0.154 0.000 2.287 412 I HA 0.176 4.347 4.170 0.001 0.000 0.290 412 I C -0.034 176.136 176.117 0.088 0.000 1.069 412 I CA -0.194 61.168 61.300 0.104 0.000 1.237 412 I CB 1.037 39.059 38.000 0.036 0.000 1.418 412 I HN 0.638 nan 8.210 nan 0.000 0.481 413 C N 8.199 127.576 119.300 0.129 0.000 2.256 413 C HA 0.449 4.910 4.460 0.001 0.000 0.333 413 C C 0.393 175.385 174.990 0.004 0.000 1.183 413 C CA -0.426 58.648 59.018 0.092 0.000 1.692 413 C CB -0.550 27.320 27.740 0.217 0.000 2.274 413 C HN 0.533 nan 8.230 nan 0.000 0.509 414 V N 8.889 128.785 119.914 -0.030 0.000 2.368 414 V HA 0.207 4.328 4.120 0.001 0.000 0.266 414 V C 0.451 176.472 176.094 -0.122 0.000 1.045 414 V CA -0.096 62.155 62.300 -0.081 0.000 0.899 414 V CB 0.704 32.489 31.823 -0.062 0.000 1.006 414 V HN 0.743 nan 8.190 nan 0.000 0.470 415 L N 8.751 129.829 121.223 -0.242 0.000 2.462 415 L HA 0.256 4.596 4.340 0.001 0.000 0.272 415 L C -1.781 174.955 176.870 -0.223 0.000 1.166 415 L CA -1.375 53.221 54.840 -0.406 0.000 0.880 415 L CB 0.487 41.929 42.059 -1.029 0.000 1.142 415 L HN 0.418 nan 8.230 nan 0.000 0.473 416 P HA 0.103 nan 4.420 nan 0.000 0.271 416 P C -0.584 176.794 177.300 0.129 0.000 1.216 416 P CA -0.400 62.740 63.100 0.067 0.000 0.776 416 P CB 0.952 32.713 31.700 0.102 0.000 0.881 417 A N 4.225 127.074 122.820 0.049 0.000 2.407 417 A HA 0.407 4.728 4.320 0.001 0.000 0.248 417 A C 0.857 178.489 177.584 0.080 0.000 1.082 417 A CA -0.574 51.492 52.037 0.048 0.000 0.785 417 A CB -0.458 18.545 19.000 0.004 0.000 1.020 417 A HN 0.655 nan 8.150 nan 0.000 0.489 418 I N -0.617 120.009 120.570 0.093 0.000 3.110 418 I HA 0.483 4.654 4.170 0.001 0.000 0.314 418 I C 0.765 176.925 176.117 0.071 0.000 1.020 418 I CA -0.385 60.959 61.300 0.074 0.000 1.169 418 I CB 1.415 39.456 38.000 0.069 0.000 1.437 418 I HN 0.448 nan 8.210 nan 0.000 0.595 419 S N 1.652 117.383 115.700 0.052 0.000 2.452 419 S HA 0.302 4.772 4.470 0.001 0.000 0.225 419 S C 1.044 175.667 174.600 0.038 0.000 1.057 419 S CA 0.286 58.515 58.200 0.048 0.000 0.949 419 S CB -0.134 63.092 63.200 0.043 0.000 0.836 419 S HN 0.849 nan 8.310 nan 0.000 0.518 420 A N 1.234 124.070 122.820 0.025 0.000 2.445 420 A HA 0.586 4.907 4.320 0.001 0.000 0.242 420 A C 1.172 178.726 177.584 -0.051 0.000 1.075 420 A CA 0.411 52.453 52.037 0.007 0.000 0.777 420 A CB -0.780 18.224 19.000 0.007 0.000 1.013 420 A HN 1.017 nan 8.150 nan 0.000 0.493 421 G N 0.241 108.986 108.800 -0.092 0.000 2.499 421 G HA2 -0.209 3.752 3.960 0.001 0.000 0.232 421 G HA3 -0.209 3.752 3.960 0.001 0.000 0.232 421 G C 0.743 175.222 174.900 -0.701 0.000 1.251 421 G CA 0.131 45.052 45.100 -0.298 0.000 0.917 421 G HN 0.996 nan 8.290 nan 0.000 0.580 422 I N 1.429 121.380 120.570 -1.033 0.000 2.335 422 I HA -0.113 4.058 4.170 0.001 0.000 0.251 422 I C 2.203 178.008 176.117 -0.521 0.000 1.129 422 I CA 1.794 62.260 61.300 -1.390 0.000 1.402 422 I CB -0.330 37.035 38.000 -1.057 0.000 1.069 422 I HN 0.435 nan 8.210 nan 0.000 0.424 423 D N 0.389 120.681 120.400 -0.179 0.000 2.309 423 D HA -0.117 4.524 4.640 0.001 0.000 0.212 423 D C 2.128 178.461 176.300 0.053 0.000 0.968 423 D CA 1.608 55.633 54.000 0.040 0.000 0.882 423 D CB 0.019 40.892 40.800 0.121 0.000 0.918 423 D HN 0.419 nan 8.370 nan 0.000 0.503 424 S N -0.971 114.746 115.700 0.029 0.000 2.575 424 S HA -0.026 4.445 4.470 0.001 0.000 0.215 424 S C 1.325 176.123 174.600 0.329 0.000 0.966 424 S CA -0.540 57.753 58.200 0.154 0.000 0.911 424 S CB -0.283 63.007 63.200 0.150 0.000 0.780 424 S HN 0.162 nan 8.310 nan 0.000 0.514 425 W N 2.776 124.118 121.300 0.070 0.000 2.937 425 W HA 0.481 5.142 4.660 0.001 0.000 0.245 425 W C 1.525 178.136 176.519 0.153 0.000 1.306 425 W CA -0.145 57.240 57.345 0.067 0.000 1.470 425 W CB -1.323 28.118 29.460 -0.032 0.000 1.132 425 W HN 0.585 nan 8.180 nan 0.000 0.675 429 A N 1.929 124.853 122.820 0.174 0.000 3.248 429 A HA 0.707 5.028 4.320 0.001 0.000 0.315 429 A C -0.243 177.438 177.584 0.162 0.000 0.974 429 A CA -0.443 51.682 52.037 0.147 0.000 0.939 429 A CB -0.031 19.043 19.000 0.124 0.000 1.061 429 A HN 0.467 nan 8.150 nan 0.000 0.481 430 L N 1.365 122.679 121.223 0.152 0.000 2.410 430 L HA 0.131 4.472 4.340 0.001 0.000 0.273 430 L C 0.149 177.093 176.870 0.123 0.000 1.152 430 L CA -0.592 54.349 54.840 0.168 0.000 0.855 430 L CB 0.363 42.476 42.059 0.090 0.000 1.129 430 L HN 0.488 nan 8.230 nan 0.000 0.463 431 N N 0.903 119.701 118.700 0.162 0.000 2.416 431 N HA -0.041 4.700 4.740 0.001 0.000 0.246 431 N C 1.021 176.632 175.510 0.169 0.000 1.260 431 N CA 0.234 53.355 53.050 0.119 0.000 0.897 431 N CB 1.172 39.710 38.487 0.085 0.000 1.110 431 N HN 0.661 nan 8.380 nan 0.000 0.439 432 S N -0.574 115.185 115.700 0.098 0.000 2.470 432 S HA 0.021 4.492 4.470 0.001 0.000 0.225 432 S C 0.923 175.630 174.600 0.177 0.000 1.006 432 S CA 0.477 58.740 58.200 0.105 0.000 0.934 432 S CB -0.095 63.117 63.200 0.019 0.000 0.778 432 S HN 0.705 nan 8.310 nan 0.000 0.517 433 K N 0.887 121.347 120.400 0.101 0.000 2.156 433 K HA 0.845 5.166 4.320 0.001 0.000 0.254 433 K C -0.534 176.007 176.600 -0.098 0.000 0.950 433 K CA -1.094 55.213 56.287 0.033 0.000 0.849 433 K CB 1.005 33.511 32.500 0.011 0.000 1.100 433 K HN 0.436 nan 8.250 nan 0.000 0.434 434 R N 0.057 120.450 120.500 -0.177 0.000 2.535 434 R HA 0.331 4.672 4.340 0.001 0.000 0.274 434 R C 0.551 176.752 176.300 -0.166 0.000 1.090 434 R CA 0.371 56.265 56.100 -0.343 0.000 0.930 434 R CB 1.843 31.575 30.300 -0.947 0.000 1.223 434 R HN 0.783 nan 8.270 nan 0.000 0.441 435 S N 1.786 117.420 115.700 -0.111 0.000 2.514 435 S HA 0.254 4.725 4.470 0.001 0.000 0.223 435 S C 0.121 174.707 174.600 -0.024 0.000 1.046 435 S CA -0.057 58.116 58.200 -0.046 0.000 0.914 435 S CB 0.002 63.187 63.200 -0.025 0.000 0.807 435 S HN 0.615 nan 8.310 nan 0.000 0.497 436 N N 0.515 119.199 118.700 -0.026 0.000 2.483 436 N HA 0.552 5.293 4.740 0.001 0.000 0.285 436 N C -1.092 174.451 175.510 0.055 0.000 1.210 436 N CA -0.799 52.262 53.050 0.019 0.000 0.931 436 N CB 0.936 39.440 38.487 0.029 0.000 1.220 436 N HN 0.130 nan 8.380 nan 0.000 0.542 437 L N 1.082 122.356 121.223 0.086 0.000 2.543 437 L HA 0.042 4.383 4.340 0.001 0.000 0.285 437 L C -0.410 176.600 176.870 0.233 0.000 1.236 437 L CA 0.534 55.461 54.840 0.145 0.000 0.871 437 L CB -0.023 42.093 42.059 0.094 0.000 1.121 437 L HN 0.445 nan 8.230 nan 0.000 0.501 438 F N 3.434 123.475 119.950 0.151 0.000 2.444 438 F HA 0.410 4.938 4.527 0.001 0.000 0.342 438 F C -0.017 175.940 175.800 0.262 0.000 1.121 438 F CA -0.591 57.542 58.000 0.221 0.000 0.997 438 F CB 1.230 40.422 39.000 0.320 0.000 1.130 438 F HN 0.425 nan 8.300 nan 0.000 0.454 439 E N 6.603 126.577 120.200 -0.377 0.000 2.234 439 E HA 0.468 4.819 4.350 0.001 0.000 0.266 439 E C -1.574 174.709 176.600 -0.529 0.000 0.877 439 E CA -0.720 55.491 56.400 -0.315 0.000 0.758 439 E CB 1.501 31.104 29.700 -0.163 0.000 1.170 439 E HN 0.718 nan 8.360 nan 0.000 0.415 440 L N 5.196 126.170 121.223 -0.415 0.000 2.379 440 L HA 0.346 4.687 4.340 0.001 0.000 0.269 440 L C -1.598 174.940 176.870 -0.555 0.000 1.084 440 L CA -1.914 52.593 54.840 -0.556 0.000 0.802 440 L CB 0.796 42.687 42.059 -0.280 0.000 1.175 440 L HN 0.545 nan 8.230 nan 0.000 0.448 441 P HA -0.085 nan 4.420 nan 0.000 0.218 441 P C -0.028 177.078 177.300 -0.324 0.000 1.149 441 P CA 0.821 63.567 63.100 -0.591 0.000 0.817 441 P CB 0.249 31.458 31.700 -0.818 0.000 0.785 442 S N -3.179 112.368 115.700 -0.255 0.000 2.611 442 S HA 0.418 4.889 4.470 0.001 0.000 0.268 442 S C -0.803 173.854 174.600 0.095 0.000 1.156 442 S CA -1.070 57.117 58.200 -0.022 0.000 0.817 442 S CB 0.370 63.615 63.200 0.074 0.000 1.122 442 S HN -0.132 nan 8.310 nan 0.000 0.466 443 L N 1.173 122.445 121.223 0.081 0.000 2.464 443 L HA 0.605 4.946 4.340 0.001 0.000 0.264 443 L C -0.098 176.852 176.870 0.133 0.000 1.199 443 L CA -0.442 54.465 54.840 0.112 0.000 0.818 443 L CB 0.483 42.578 42.059 0.060 0.000 1.102 443 L HN 0.754 nan 8.230 nan 0.000 0.473 444 I N 0.509 121.135 120.570 0.094 0.000 2.908 444 I HA 0.403 4.574 4.170 0.001 0.000 0.300 444 I C -1.247 174.831 176.117 -0.064 0.000 1.385 444 I CA -0.456 60.852 61.300 0.013 0.000 1.004 444 I CB 2.339 40.316 38.000 -0.038 0.000 1.309 444 I HN 0.532 nan 8.210 nan 0.000 0.449 445 R N 4.736 125.178 120.500 -0.096 0.000 2.514 445 R HA 0.519 4.860 4.340 0.001 0.000 0.296 445 R C -1.673 174.532 176.300 -0.160 0.000 1.012 445 R CA -0.632 55.397 56.100 -0.119 0.000 0.897 445 R CB 2.039 32.304 30.300 -0.059 0.000 1.184 445 R HN 0.499 nan 8.270 nan 0.000 0.440 446 E N 2.021 122.077 120.200 -0.241 0.000 2.266 446 E HA 0.274 4.625 4.350 0.001 0.000 0.268 446 E C -1.232 175.302 176.600 -0.111 0.000 0.879 446 E CA -0.870 55.395 56.400 -0.225 0.000 0.762 446 E CB 3.163 32.615 29.700 -0.414 0.000 1.199 446 E HN 0.399 nan 8.360 nan 0.000 0.422 447 E N 2.254 122.444 120.200 -0.017 0.000 2.246 447 E HA 0.393 4.744 4.350 0.001 0.000 0.266 447 E C -1.679 174.958 176.600 0.062 0.000 0.880 447 E CA -0.698 55.734 56.400 0.054 0.000 0.762 447 E CB 1.802 31.514 29.700 0.020 0.000 1.180 447 E HN 0.222 nan 8.360 nan 0.000 0.416 448 V N 3.588 123.568 119.914 0.109 0.000 2.444 448 V HA 0.377 4.498 4.120 0.001 0.000 0.294 448 V C -0.348 175.661 176.094 -0.141 0.000 1.022 448 V CA -0.670 61.598 62.300 -0.053 0.000 0.850 448 V CB 1.884 33.672 31.823 -0.057 0.000 0.992 448 V HN 0.724 nan 8.190 nan 0.000 0.426 449 T N 5.013 119.434 114.554 -0.221 0.000 2.772 449 T HA 0.594 4.945 4.350 0.001 0.000 0.288 449 T C -0.906 173.649 174.700 -0.242 0.000 0.994 449 T CA -0.154 61.864 62.100 -0.137 0.000 0.951 449 T CB 0.374 69.208 68.868 -0.057 0.000 0.933 449 T HN 0.423 nan 8.240 nan 0.000 0.447 450 Y N 1.480 121.785 120.300 0.008 0.000 2.330 450 Y HA 0.434 4.984 4.550 0.001 0.000 0.336 450 Y C 1.022 176.929 175.900 0.012 0.000 1.036 450 Y CA -0.845 57.258 58.100 0.006 0.000 1.125 450 Y CB 1.398 39.857 38.460 -0.002 0.000 1.194 450 Y HN 0.437 nan 8.280 nan 0.000 0.469 451 T N 3.938 118.578 114.554 0.143 0.000 2.788 451 T HA 0.459 4.810 4.350 0.001 0.000 0.296 451 T C -0.643 174.116 174.700 0.098 0.000 1.009 451 T CA -0.601 61.557 62.100 0.097 0.000 0.949 451 T CB 0.388 69.288 68.868 0.053 0.000 0.946 451 T HN 0.285 nan 8.240 nan 0.000 0.453 452 V N 4.177 124.149 119.914 0.096 0.000 2.370 452 V HA 0.414 4.535 4.120 0.001 0.000 0.283 452 V C 0.336 176.457 176.094 0.045 0.000 1.023 452 V CA -0.691 61.656 62.300 0.079 0.000 0.857 452 V CB 1.651 33.544 31.823 0.118 0.000 0.985 452 V HN 0.901 nan 8.190 nan 0.000 0.443 453 T N 7.728 122.284 114.554 0.003 0.000 2.947 453 T HA 0.363 4.714 4.350 0.001 0.000 0.337 453 T C -2.485 172.157 174.700 -0.097 0.000 1.139 453 T CA -1.054 61.029 62.100 -0.027 0.000 0.992 453 T CB 1.172 70.028 68.868 -0.020 0.000 1.043 453 T HN 0.480 nan 8.240 nan 0.000 0.498 454 P HA 0.390 nan 4.420 nan 0.000 0.274 454 P C -0.181 177.000 177.300 -0.198 0.000 1.231 454 P CA -0.556 62.351 63.100 -0.321 0.000 0.790 454 P CB 0.621 32.007 31.700 -0.524 0.000 0.951 455 A N 1.110 123.807 122.820 -0.206 0.000 2.492 455 A HA 0.375 4.696 4.320 0.001 0.000 0.236 455 A C 0.848 178.372 177.584 -0.099 0.000 1.078 455 A CA 0.178 52.139 52.037 -0.127 0.000 0.773 455 A CB -1.044 17.886 19.000 -0.117 0.000 1.023 455 A HN 0.694 nan 8.150 nan 0.000 0.504 456 E N 0.249 120.411 120.200 -0.064 0.000 2.465 456 E HA 0.459 4.810 4.350 0.001 0.000 0.260 456 E C 1.162 177.738 176.600 -0.040 0.000 0.980 456 E CA 0.842 57.217 56.400 -0.043 0.000 0.927 456 E CB -0.634 29.047 29.700 -0.032 0.000 0.934 456 E HN 2.648 nan 8.360 nan 0.000 0.459 460 L N 4.620 125.892 121.223 0.080 0.000 2.369 460 L HA 0.203 4.543 4.340 0.001 0.000 0.279 460 L C 0.825 177.584 176.870 -0.184 0.000 1.108 460 L CA 0.589 55.269 54.840 -0.267 0.000 0.852 460 L CB 1.009 42.930 42.059 -0.230 0.000 1.169 460 L HN 0.715 nan 8.230 nan 0.000 0.452 461 Q N 2.104 121.775 119.800 -0.214 0.000 2.339 461 Q HA 0.123 4.464 4.340 0.001 0.000 0.205 461 Q C 0.223 176.158 176.000 -0.108 0.000 0.925 461 Q CA 0.326 56.081 55.803 -0.080 0.000 0.898 461 Q CB 0.013 28.782 28.738 0.052 0.000 1.013 461 Q HN 0.741 nan 8.270 nan 0.000 0.504 462 T N 1.979 116.420 114.554 -0.188 0.000 2.908 462 T HA 0.005 4.356 4.350 0.001 0.000 0.301 462 T C 0.389 175.018 174.700 -0.119 0.000 1.019 462 T CA 0.200 62.206 62.100 -0.157 0.000 1.152 462 T CB 0.674 69.417 68.868 -0.208 0.000 0.966 462 T HN 0.095 nan 8.240 nan 0.000 0.540 463 S N 2.051 117.702 115.700 -0.083 0.000 2.558 463 S HA 0.041 4.512 4.470 0.001 0.000 0.288 463 S C 1.528 176.091 174.600 -0.060 0.000 1.318 463 S CA -0.075 58.089 58.200 -0.060 0.000 1.056 463 S CB 0.293 63.465 63.200 -0.046 0.000 0.853 463 S HN 0.870 nan 8.310 nan 0.000 0.505 464 T N 1.796 116.323 114.554 -0.045 0.000 3.144 464 T HA 0.168 4.519 4.350 0.001 0.000 0.249 464 T C 0.577 175.263 174.700 -0.023 0.000 1.089 464 T CA -0.150 61.929 62.100 -0.034 0.000 0.989 464 T CB -0.214 68.640 68.868 -0.024 0.000 0.992 464 T HN 0.714 nan 8.240 nan 0.000 0.540 465 Q N 1.716 121.501 119.800 -0.025 0.000 2.352 465 Q HA 0.134 4.475 4.340 0.001 0.000 0.260 465 Q C 0.044 176.035 176.000 -0.016 0.000 0.976 465 Q CA -0.325 55.468 55.803 -0.017 0.000 0.881 465 Q CB 0.590 29.317 28.738 -0.018 0.000 1.235 465 Q HN 0.548 nan 8.270 nan 0.000 0.419 466 E N 2.732 122.927 120.200 -0.008 0.000 2.384 466 E HA -0.040 4.311 4.350 0.001 0.000 0.266 466 E C -0.972 175.626 176.600 -0.005 0.000 1.012 466 E CA 0.104 56.502 56.400 -0.003 0.000 0.901 466 E CB 0.662 30.364 29.700 0.004 0.000 0.967 466 E HN 0.535 nan 8.360 nan 0.000 0.435 467 Q N 2.682 122.480 119.800 -0.004 0.000 2.325 467 Q HA 0.407 4.748 4.340 0.001 0.000 0.262 467 Q C -1.250 174.756 176.000 0.010 0.000 0.968 467 Q CA -0.733 55.067 55.803 -0.004 0.000 0.877 467 Q CB 2.126 30.854 28.738 -0.016 0.000 1.253 467 Q HN 0.290 nan 8.270 nan 0.000 0.448 468 V N 4.054 123.975 119.914 0.011 0.000 2.638 468 V HA 0.521 4.642 4.120 0.001 0.000 0.306 468 V C -0.709 175.395 176.094 0.017 0.000 1.052 468 V CA -0.779 61.533 62.300 0.019 0.000 0.885 468 V CB 2.132 33.964 31.823 0.016 0.000 0.999 468 V HN 0.715 nan 8.190 nan 0.000 0.424 469 I N 3.288 123.873 120.570 0.025 0.000 2.418 469 I HA 0.686 4.857 4.170 0.001 0.000 0.287 469 I C -0.462 175.668 176.117 0.021 0.000 1.008 469 I CA 0.182 61.494 61.300 0.021 0.000 1.104 469 I CB 1.712 39.727 38.000 0.026 0.000 1.264 469 I HN 0.662 nan 8.210 nan 0.000 0.438 470 S N 7.143 122.849 115.700 0.010 0.000 2.519 470 S HA 0.657 5.128 4.470 0.001 0.000 0.309 470 S C -0.841 173.754 174.600 -0.008 0.000 1.100 470 S CA -0.647 57.555 58.200 0.004 0.000 1.059 470 S CB 0.821 64.020 63.200 -0.001 0.000 1.008 470 S HN 0.545 nan 8.310 nan 0.000 0.478 471 K N 3.214 123.608 120.400 -0.010 0.000 2.409 471 K HA 0.479 4.800 4.320 0.001 0.000 0.252 471 K C -2.146 174.400 176.600 -0.090 0.000 1.036 471 K CA -2.115 54.154 56.287 -0.029 0.000 0.871 471 K CB 0.529 33.035 32.500 0.010 0.000 1.374 471 K HN 0.191 nan 8.250 nan 0.000 0.459 472 P HA -0.020 nan 4.420 nan 0.000 0.219 472 P C 0.261 177.190 177.300 -0.617 0.000 1.146 472 P CA 1.264 64.059 63.100 -0.507 0.000 0.808 472 P CB 0.158 31.378 31.700 -0.800 0.000 0.779 473 F N -1.919 118.109 119.950 0.130 0.000 2.724 473 F HA 0.530 5.058 4.527 0.001 0.000 0.310 473 F C 1.272 177.157 175.800 0.141 0.000 1.107 473 F CA -0.116 57.984 58.000 0.167 0.000 1.218 473 F CB 0.565 39.758 39.000 0.321 0.000 1.042 473 F HN -0.141 nan 8.300 nan 0.000 0.540 474 G N 0.050 108.958 108.800 0.180 0.000 2.340 474 G HA2 0.470 4.431 3.960 0.001 0.000 0.299 474 G HA3 0.470 4.431 3.960 0.001 0.000 0.299 474 G C -1.947 172.989 174.900 0.060 0.000 1.291 474 G CA -0.901 44.271 45.100 0.119 0.000 0.841 474 G HN -0.032 nan 8.290 nan 0.000 0.500 475 K N -0.920 119.505 120.400 0.042 0.000 2.572 475 K HA 0.603 4.924 4.320 0.001 0.000 0.263 475 K C -1.956 174.668 176.600 0.039 0.000 0.932 475 K CA -0.661 55.647 56.287 0.034 0.000 0.838 475 K CB 2.469 34.985 32.500 0.027 0.000 1.366 475 K HN 0.563 nan 8.250 nan 0.000 0.425 476 V N 2.512 122.463 119.914 0.062 0.000 2.588 476 V HA 0.575 4.696 4.120 0.001 0.000 0.304 476 V C -0.477 175.678 176.094 0.102 0.000 1.042 476 V CA -0.501 61.868 62.300 0.115 0.000 0.877 476 V CB 1.791 33.715 31.823 0.167 0.000 0.996 476 V HN 0.978 nan 8.190 nan 0.000 0.425 477 T N 2.116 116.745 114.554 0.125 0.000 2.906 477 T HA 0.795 5.146 4.350 0.001 0.000 0.295 477 T C -0.828 173.929 174.700 0.095 0.000 1.075 477 T CA -0.928 61.224 62.100 0.087 0.000 1.005 477 T CB 2.467 71.375 68.868 0.065 0.000 1.136 477 T HN 0.693 nan 8.240 nan 0.000 0.498 478 R N 1.192 121.723 120.500 0.051 0.000 2.538 478 R HA 0.600 4.941 4.340 0.001 0.000 0.292 478 R C -1.079 175.234 176.300 0.022 0.000 1.008 478 R CA -0.502 55.618 56.100 0.033 0.000 0.896 478 R CB 1.818 32.113 30.300 -0.009 0.000 1.187 478 R HN 1.056 nan 8.270 nan 0.000 0.440 479 T N 1.722 116.295 114.554 0.031 0.000 2.887 479 T HA 0.619 4.970 4.350 0.001 0.000 0.288 479 T C -0.037 174.675 174.700 0.020 0.000 1.021 479 T CA -0.744 61.369 62.100 0.021 0.000 1.000 479 T CB 1.440 70.324 68.868 0.028 0.000 1.034 479 T HN 0.432 nan 8.240 nan 0.000 0.467 480 I N 2.200 122.774 120.570 0.007 0.000 2.468 480 I HA 0.398 4.569 4.170 0.001 0.000 0.285 480 I C -0.573 175.549 176.117 0.008 0.000 1.039 480 I CA -0.722 60.580 61.300 0.004 0.000 1.074 480 I CB 2.393 40.378 38.000 -0.024 0.000 1.228 480 I HN 0.738 nan 8.210 nan 0.000 0.436 481 T N 6.259 120.825 114.554 0.021 0.000 2.930 481 T HA 0.342 4.693 4.350 0.001 0.000 0.313 481 T C -2.637 172.080 174.700 0.029 0.000 1.019 481 T CA -1.357 60.756 62.100 0.021 0.000 1.004 481 T CB 1.512 70.394 68.868 0.023 0.000 0.987 481 T HN 0.167 nan 8.240 nan 0.000 0.456 482 P HA 0.279 nan 4.420 nan 0.000 0.268 482 P C -0.417 176.901 177.300 0.030 0.000 1.204 482 P CA -0.305 62.816 63.100 0.036 0.000 0.768 482 P CB 0.519 32.239 31.700 0.032 0.000 0.842 483 R N 3.098 123.618 120.500 0.033 0.000 2.625 483 R HA 0.501 4.842 4.340 0.001 0.000 0.286 483 R C 0.659 176.973 176.300 0.024 0.000 1.406 483 R CA -0.333 55.782 56.100 0.026 0.000 1.052 483 R CB 1.313 31.628 30.300 0.025 0.000 1.203 483 R HN 0.790 nan 8.270 nan 0.000 0.502 484 G N 3.220 112.032 108.800 0.020 0.000 2.556 484 G HA2 -0.424 3.536 3.960 0.001 0.000 0.283 484 G HA3 -0.424 3.536 3.960 0.001 0.000 0.283 484 G C 0.133 175.045 174.900 0.020 0.000 1.177 484 G CA 0.553 45.663 45.100 0.017 0.000 0.978 484 G HN 0.712 nan 8.290 nan 0.000 0.554 485 N N 1.483 120.193 118.700 0.016 0.000 2.327 485 N HA 0.371 5.112 4.740 0.001 0.000 0.231 485 N C 0.514 176.036 175.510 0.019 0.000 1.130 485 N CA 1.077 54.137 53.050 0.016 0.000 0.845 485 N CB 0.143 38.632 38.487 0.003 0.000 1.073 485 N HN 1.119 nan 8.380 nan 0.000 0.496 486 T N -2.449 112.123 114.554 0.029 0.000 2.942 486 T HA 0.723 5.073 4.350 0.001 0.000 0.289 486 T C -0.339 174.397 174.700 0.060 0.000 1.044 486 T CA -0.924 61.200 62.100 0.040 0.000 1.023 486 T CB 1.458 70.347 68.868 0.035 0.000 1.123 486 T HN 0.056 nan 8.240 nan 0.000 0.512 487 I N 1.083 121.702 120.570 0.080 0.000 2.466 487 I HA 0.399 4.570 4.170 0.001 0.000 0.289 487 I C -0.075 176.091 176.117 0.083 0.000 1.026 487 I CA -0.753 60.599 61.300 0.086 0.000 1.078 487 I CB 2.083 40.157 38.000 0.123 0.000 1.249 487 I HN 0.760 nan 8.210 nan 0.000 0.429 488 E N 6.232 126.473 120.200 0.068 0.000 2.146 488 E HA 0.477 4.828 4.350 0.001 0.000 0.282 488 E C -1.553 175.096 176.600 0.082 0.000 0.989 488 E CA -0.552 55.894 56.400 0.076 0.000 0.799 488 E CB 1.561 31.294 29.700 0.055 0.000 1.088 488 E HN 0.366 nan 8.360 nan 0.000 0.397 489 V N 5.288 125.278 119.914 0.127 0.000 2.384 489 V HA 0.274 4.394 4.120 0.001 0.000 0.287 489 V C -0.297 175.905 176.094 0.179 0.000 1.020 489 V CA -0.805 61.572 62.300 0.129 0.000 0.850 489 V CB 1.589 33.473 31.823 0.102 0.000 0.987 489 V HN 0.479 nan 8.190 nan 0.000 0.436 490 V N 6.245 126.230 119.914 0.117 0.000 2.384 490 V HA 0.530 4.651 4.120 0.001 0.000 0.287 490 V C 0.088 176.258 176.094 0.126 0.000 1.020 490 V CA -0.735 61.632 62.300 0.112 0.000 0.850 490 V CB 1.539 33.405 31.823 0.072 0.000 0.987 490 V HN 0.815 nan 8.190 nan 0.000 0.436 491 R N 2.776 123.378 120.500 0.170 0.000 2.393 491 R HA 0.709 5.050 4.340 0.001 0.000 0.310 491 R C -0.184 176.337 176.300 0.368 0.000 0.968 491 R CA -0.476 55.755 56.100 0.217 0.000 0.867 491 R CB 2.050 32.393 30.300 0.071 0.000 1.124 491 R HN 0.835 nan 8.270 nan 0.000 0.450 492 T N 0.080 114.850 114.554 0.360 0.000 2.893 492 T HA 0.676 5.027 4.350 0.001 0.000 0.291 492 T C -0.334 174.463 174.700 0.161 0.000 1.028 492 T CA -0.816 61.420 62.100 0.226 0.000 0.995 492 T CB 1.524 70.448 68.868 0.094 0.000 1.051 492 T HN 0.573 nan 8.240 nan 0.000 0.470 493 I N 1.847 122.306 120.570 -0.185 0.000 2.619 493 I HA 0.572 4.743 4.170 0.001 0.000 0.292 493 I C -1.422 174.558 176.117 -0.230 0.000 1.100 493 I CA -0.872 60.263 61.300 -0.275 0.000 1.043 493 I CB 1.984 39.584 38.000 -0.666 0.000 1.239 493 I HN 1.026 nan 8.210 nan 0.000 0.420 494 E N 7.804 127.937 120.200 -0.112 0.000 2.256 494 E HA 0.579 4.930 4.350 0.001 0.000 0.268 494 E C -1.969 174.628 176.600 -0.006 0.000 0.877 494 E CA -0.932 55.429 56.400 -0.065 0.000 0.757 494 E CB 2.479 32.169 29.700 -0.017 0.000 1.183 494 E HN 0.534 nan 8.360 nan 0.000 0.418 495 L N 3.134 124.373 121.223 0.026 0.000 2.349 495 L HA 0.414 4.755 4.340 0.001 0.000 0.278 495 L C -0.009 176.954 176.870 0.154 0.000 0.996 495 L CA -0.808 54.108 54.840 0.127 0.000 0.825 495 L CB 1.435 43.586 42.059 0.154 0.000 1.243 495 L HN 0.611 nan 8.230 nan 0.000 0.412 496 N N 2.184 121.008 118.700 0.207 0.000 2.204 496 N HA 0.127 4.868 4.740 0.001 0.000 0.219 496 N C -0.355 175.231 175.510 0.126 0.000 1.151 496 N CA 0.044 53.192 53.050 0.163 0.000 0.867 496 N CB 1.274 39.866 38.487 0.175 0.000 1.043 496 N HN 0.525 nan 8.380 nan 0.000 0.516 497 K N 0.287 120.750 120.400 0.105 0.000 2.502 497 K HA 0.281 4.602 4.320 0.001 0.000 0.257 497 K C 0.094 176.579 176.600 -0.192 0.000 0.938 497 K CA -0.314 55.843 56.287 -0.217 0.000 0.819 497 K CB 2.068 34.140 32.500 -0.714 0.000 1.333 497 K HN -0.245 nan 8.250 nan 0.000 0.434 498 Q N 0.728 120.337 119.800 -0.318 0.000 2.324 498 Q HA 0.085 4.425 4.340 0.001 0.000 0.207 498 Q C -0.213 175.628 176.000 -0.265 0.000 0.928 498 Q CA 0.690 56.377 55.803 -0.193 0.000 0.890 498 Q CB 0.769 29.402 28.738 -0.174 0.000 1.001 498 Q HN 0.475 nan 8.270 nan 0.000 0.517 499 Q N -0.191 119.285 119.800 -0.540 0.000 2.365 499 Q HA 0.507 4.848 4.340 0.001 0.000 0.269 499 Q C -1.483 174.120 176.000 -0.662 0.000 1.061 499 Q CA -0.461 55.120 55.803 -0.370 0.000 0.816 499 Q CB 1.967 30.579 28.738 -0.211 0.000 1.325 499 Q HN -0.014 nan 8.270 nan 0.000 0.446 500 F N 0.249 120.241 119.950 0.069 0.000 2.561 500 F HA 0.294 4.822 4.527 0.002 0.000 0.313 500 F C 0.528 176.425 175.800 0.162 0.000 1.126 500 F CA -0.877 57.205 58.000 0.136 0.000 0.918 500 F CB 1.935 41.120 39.000 0.309 0.000 1.199 500 F HN 0.431 nan 8.300 nan 0.000 0.444 501 T N -0.391 114.318 114.554 0.257 0.000 2.813 501 T HA 0.231 4.582 4.350 0.001 0.000 0.297 501 T C -2.053 172.786 174.700 0.232 0.000 1.036 501 T CA -1.562 60.652 62.100 0.191 0.000 1.044 501 T CB 1.154 70.101 68.868 0.131 0.000 0.993 501 T HN 0.281 nan 8.240 nan 0.000 0.535 502 P HA -0.030 nan 4.420 nan 0.000 0.218 502 P C 1.582 178.984 177.300 0.169 0.000 1.148 502 P CA 1.374 64.544 63.100 0.117 0.000 0.822 502 P CB -0.329 31.398 31.700 0.045 0.000 0.784 503 A N -0.228 122.683 122.820 0.151 0.000 2.019 503 A HA -0.195 4.126 4.320 0.001 0.000 0.219 503 A C 1.960 179.659 177.584 0.191 0.000 1.164 503 A CA 1.537 53.662 52.037 0.146 0.000 0.644 503 A CB -0.955 18.117 19.000 0.120 0.000 0.805 503 A HN 0.218 nan 8.150 nan 0.000 0.449 504 E N -2.401 117.958 120.200 0.265 0.000 2.452 504 E HA 0.022 4.373 4.350 0.001 0.000 0.197 504 E C 1.378 178.164 176.600 0.310 0.000 1.022 504 E CA 0.059 56.669 56.400 0.350 0.000 0.890 504 E CB -0.060 29.939 29.700 0.498 0.000 0.918 504 E HN 0.774 nan 8.360 nan 0.000 0.496 505 Y N 1.062 121.426 120.300 0.107 0.000 2.242 505 Y HA -0.209 4.342 4.550 0.001 0.000 0.291 505 Y C 2.482 178.304 175.900 -0.130 0.000 1.137 505 Y CA 1.598 59.664 58.100 -0.058 0.000 1.181 505 Y CB -0.256 38.152 38.460 -0.087 0.000 0.989 505 Y HN -0.050 nan 8.280 nan 0.000 0.527 506 S N -0.025 115.605 115.700 -0.118 0.000 2.359 506 S HA -0.217 4.254 4.470 0.001 0.000 0.224 506 S C 1.742 176.215 174.600 -0.211 0.000 1.035 506 S CA 1.964 60.038 58.200 -0.209 0.000 1.018 506 S CB -0.559 62.615 63.200 -0.044 0.000 0.876 506 S HN 0.626 nan 8.310 nan 0.000 0.448 507 D N 0.451 120.795 120.400 -0.093 0.000 2.117 507 D HA -0.069 4.572 4.640 0.001 0.000 0.197 507 D C 2.001 178.235 176.300 -0.110 0.000 0.987 507 D CA 1.182 55.153 54.000 -0.049 0.000 0.829 507 D CB -0.759 40.076 40.800 0.058 0.000 0.961 507 D HN 0.349 nan 8.370 nan 0.000 0.460 508 V N 0.695 120.468 119.914 -0.235 0.000 2.591 508 V HA -0.127 3.994 4.120 0.001 0.000 0.249 508 V C 2.390 178.285 176.094 -0.331 0.000 1.053 508 V CA 1.407 63.504 62.300 -0.338 0.000 1.068 508 V CB -0.158 31.157 31.823 -0.847 0.000 0.689 508 V HN 0.049 nan 8.190 nan 0.000 0.462 509 R N 0.517 120.698 120.500 -0.533 0.000 2.081 509 R HA -0.149 4.192 4.340 0.001 0.000 0.235 509 R C 2.512 178.684 176.300 -0.213 0.000 1.131 509 R CA 2.050 57.842 56.100 -0.512 0.000 0.960 509 R CB -0.429 29.340 30.300 -0.885 0.000 0.856 509 R HN 0.728 nan 8.270 nan 0.000 0.436 510 S N 0.423 116.022 115.700 -0.168 0.000 2.399 510 S HA -0.113 4.357 4.470 0.001 0.000 0.231 510 S C 2.080 176.698 174.600 0.030 0.000 1.022 510 S CA 1.004 59.185 58.200 -0.032 0.000 0.983 510 S CB -0.432 62.747 63.200 -0.036 0.000 0.803 510 S HN 0.355 nan 8.310 nan 0.000 0.480 511 L N 0.590 121.810 121.223 -0.004 0.000 2.027 511 L HA -0.006 4.335 4.340 0.001 0.000 0.206 511 L C 2.676 179.590 176.870 0.072 0.000 1.074 511 L CA 1.450 56.310 54.840 0.033 0.000 0.745 511 L CB -0.634 41.435 42.059 0.017 0.000 0.898 511 L HN 0.293 nan 8.230 nan 0.000 0.433 512 I N -0.836 119.763 120.570 0.048 0.000 2.226 512 I HA -0.319 3.852 4.170 0.001 0.000 0.245 512 I C 2.648 178.858 176.117 0.155 0.000 1.100 512 I CA 1.335 62.692 61.300 0.095 0.000 1.374 512 I CB -0.394 37.652 38.000 0.077 0.000 1.057 512 I HN 0.291 nan 8.210 nan 0.000 0.413 513 H N 0.852 119.933 119.070 0.019 0.000 2.387 513 H HA -0.222 4.335 4.556 0.001 0.000 0.299 513 H C 2.079 177.428 175.328 0.035 0.000 1.090 513 H CA 2.039 58.098 56.048 0.018 0.000 1.332 513 H CB 0.029 29.774 29.762 -0.027 0.000 1.386 513 H HN 0.305 nan 8.280 nan 0.000 0.516 514 E N -0.186 119.998 120.200 -0.027 0.000 2.110 514 E HA -0.199 4.152 4.350 0.001 0.000 0.193 514 E C 2.140 178.720 176.600 -0.034 0.000 0.988 514 E CA 1.383 57.740 56.400 -0.072 0.000 0.804 514 E CB -0.475 29.243 29.700 0.029 0.000 0.745 514 E HN 0.684 nan 8.360 nan 0.000 0.458 515 W N 0.852 122.086 121.300 -0.110 0.000 2.379 515 W HA -0.150 4.511 4.660 0.001 0.000 0.307 515 W C 1.902 178.359 176.519 -0.103 0.000 1.200 515 W CA 2.342 59.631 57.345 -0.093 0.000 1.297 515 W CB -0.368 29.041 29.460 -0.085 0.000 1.140 515 W HN 0.255 nan 8.180 nan 0.000 0.507 516 T N -1.772 112.772 114.554 -0.017 0.000 3.054 516 T HA -0.047 4.304 4.350 0.001 0.000 0.259 516 T C 0.704 175.309 174.700 -0.159 0.000 1.092 516 T CA 0.087 62.147 62.100 -0.067 0.000 1.121 516 T CB -0.712 68.204 68.868 0.080 0.000 0.912 516 T HN -0.051 nan 8.240 nan 0.000 0.489 517 N N 3.531 122.073 118.700 -0.263 0.000 2.414 517 N HA 0.105 4.845 4.740 0.001 0.000 0.268 517 N C -1.832 173.553 175.510 -0.208 0.000 1.286 517 N CA -1.556 51.326 53.050 -0.279 0.000 0.896 517 N CB 0.998 39.177 38.487 -0.513 0.000 1.093 517 N HN 0.046 nan 8.380 nan 0.000 0.480 518 P HA -0.114 nan 4.420 nan 0.000 0.218 518 P C 0.449 177.665 177.300 -0.139 0.000 1.148 518 P CA 0.984 64.005 63.100 -0.131 0.000 0.822 518 P CB 0.241 31.894 31.700 -0.080 0.000 0.784 519 D N -0.911 119.417 120.400 -0.121 0.000 2.221 519 D HA -0.134 4.507 4.640 0.001 0.000 0.204 519 D C 1.311 177.527 176.300 -0.141 0.000 0.982 519 D CA 0.910 54.841 54.000 -0.114 0.000 0.857 519 D CB -0.734 40.012 40.800 -0.091 0.000 0.934 519 D HN 0.157 nan 8.370 nan 0.000 0.475 520 N N 0.224 118.818 118.700 -0.176 0.000 2.550 520 N HA -0.025 4.716 4.740 0.001 0.000 0.186 520 N C 1.030 176.408 175.510 -0.220 0.000 1.110 520 N CA 0.264 53.201 53.050 -0.189 0.000 0.912 520 N CB 0.142 38.502 38.487 -0.211 0.000 0.968 520 N HN 0.244 nan 8.380 nan 0.000 0.448 521 R N -0.136 120.225 120.500 -0.233 0.000 2.432 521 R HA 0.243 4.583 4.340 0.001 0.000 0.260 521 R C -0.328 175.832 176.300 -0.232 0.000 0.935 521 R CA -0.094 55.839 56.100 -0.279 0.000 1.080 521 R CB 0.872 30.990 30.300 -0.304 0.000 1.155 521 R HN -0.082 nan 8.270 nan 0.000 0.531 522 V N 2.354 122.165 119.914 -0.171 0.000 2.465 522 V HA 0.259 4.380 4.120 0.001 0.000 0.279 522 V C 0.058 176.073 176.094 -0.130 0.000 1.045 522 V CA -0.299 61.923 62.300 -0.129 0.000 0.938 522 V CB 1.568 33.330 31.823 -0.102 0.000 0.986 522 V HN 0.154 nan 8.190 nan 0.000 0.467 523 L N 5.537 126.700 121.223 -0.101 0.000 2.322 523 L HA 0.578 4.919 4.340 0.001 0.000 0.281 523 L C -0.681 176.111 176.870 -0.129 0.000 1.014 523 L CA -0.665 54.080 54.840 -0.157 0.000 0.815 523 L CB 1.769 43.752 42.059 -0.126 0.000 1.247 523 L HN 0.452 nan 8.230 nan 0.000 0.421 524 L N 3.200 124.277 121.223 -0.244 0.000 2.307 524 L HA 0.632 4.973 4.340 0.001 0.000 0.284 524 L C -1.249 175.468 176.870 -0.255 0.000 1.023 524 L CA 0.225 55.013 54.840 -0.087 0.000 0.810 524 L CB 1.180 43.218 42.059 -0.034 0.000 1.231 524 L HN 0.226 nan 8.230 nan 0.000 0.423 525 F N 2.260 122.285 119.950 0.125 0.000 2.551 525 F HA 0.654 5.182 4.527 0.001 0.000 0.316 525 F C 0.270 176.094 175.800 0.040 0.000 1.089 525 F CA -0.521 57.520 58.000 0.069 0.000 0.915 525 F CB 2.303 41.314 39.000 0.018 0.000 1.186 525 F HN 0.537 nan 8.300 nan 0.000 0.456 526 S N 1.249 116.984 115.700 0.059 0.000 2.593 526 S HA 0.956 5.427 4.470 0.001 0.000 0.297 526 S C -0.377 174.144 174.600 -0.132 0.000 1.112 526 S CA -0.863 57.155 58.200 -0.303 0.000 1.043 526 S CB 1.292 64.197 63.200 -0.491 0.000 1.054 526 S HN 0.867 nan 8.310 nan 0.000 0.516 527 L N 0.000 121.107 121.223 -0.194 0.000 2.949 527 L HA 0.000 4.341 4.340 0.001 0.000 0.249 527 L CA 0.000 54.777 54.840 -0.104 0.000 0.813 527 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 527 L HN 0.000 nan 8.230 nan 0.000 0.502