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 2xqr_1_E DATA FIRST_RESID 5 DATA SEQUENCE NQPYRTGFHF QPPKNWMNDP NGPMIYKGIY HLFYQWNPKG AVWGNIVWAH DATA SEQUENCE STSTDLINWD PHPPAIFPSA PFDINGCWSG SATILPNGKP VILYTGIDPK DATA SEQUENCE NQQVQNIAEP KNLSDPYLRE WKKSPLNPLM APDAVNGINA SSFRDPTTAW DATA SEQUENCE LGQDKKWRVI IGSKIHRRGL AITYTSKDFL KWEKSPEPLH YDDGSGMWEC DATA SEQUENCE PDFFPVTRFG SNGVETSSFG EPNEILKHVL KISLDDTKHD YYTIGTYDRV DATA SEQUENCE KDKFVPDNGF KMDGTAPRYD YGKYYASKTF FDSAKNRRIL WGWTNESSSV DATA SEQUENCE EDDVEKGWSG IQTIPRKIWL DRSGKQLIQW PVREVERLRT KQVKNLRNKV DATA SEQUENCE LKSGSRLEVY GVTAAQADVE VLFKVRDLEK ADVIEPSWTD PQLIcSKMNV DATA SEQUENCE SVKSGLGPFG LMVLASKNLE EYTSVYFRIF KARQNSNKYV VLMcSDQSRS DATA SEQUENCE SLKEDNDKTT YGAFVDINPH QPLSLRALID HSVVESFGGK GRACITSRVY DATA SEQUENCE PKLAIGKSSH LFAFNYGYQS VDVLNLNAWS MNSAQIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.496 175.510 -0.024 0.000 1.280 5 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 5 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 6 Q N 0.877 120.650 119.800 -0.045 0.000 3.075 6 Q HA 0.396 4.736 4.340 0.000 0.000 0.318 6 Q C -2.168 173.765 176.000 -0.111 0.000 0.907 6 Q CA -1.273 54.529 55.803 -0.002 0.000 0.882 6 Q CB 1.793 30.557 28.738 0.043 0.000 1.386 6 Q HN 0.481 nan 8.270 nan 0.000 0.408 7 P HA -0.075 nan 4.420 nan 0.000 0.233 7 P C 0.339 177.461 177.300 -0.297 0.000 1.167 7 P CA 0.947 63.823 63.100 -0.374 0.000 0.770 7 P CB 0.238 31.626 31.700 -0.520 0.000 0.837 8 Y N -0.479 119.928 120.300 0.179 0.000 2.458 8 Y HA 0.258 4.808 4.550 0.000 0.000 0.254 8 Y C 1.440 177.521 175.900 0.301 0.000 1.120 8 Y CA -0.848 57.427 58.100 0.292 0.000 1.282 8 Y CB -0.473 38.268 38.460 0.468 0.000 1.109 8 Y HN -0.207 nan 8.280 nan 0.000 0.526 9 R N 1.286 121.920 120.500 0.224 0.000 2.623 9 R HA 0.144 4.484 4.340 0.000 0.000 0.271 9 R C 0.719 176.916 176.300 -0.173 0.000 1.043 9 R CA 0.404 56.381 56.100 -0.205 0.000 1.083 9 R CB 0.309 30.385 30.300 -0.373 0.000 0.974 9 R HN 0.182 nan 8.270 nan 0.000 0.436 10 T N -1.130 113.317 114.554 -0.178 0.000 2.882 10 T HA 0.242 4.592 4.350 0.000 0.000 0.287 10 T C 1.262 175.957 174.700 -0.008 0.000 1.014 10 T CA -0.455 61.624 62.100 -0.035 0.000 1.049 10 T CB 1.747 70.542 68.868 -0.121 0.000 1.001 10 T HN 0.608 nan 8.240 nan 0.000 0.525 11 G N -0.046 108.837 108.800 0.139 0.000 2.595 11 G HA2 0.202 4.162 3.960 0.000 0.000 0.213 11 G HA3 0.202 4.162 3.960 0.000 0.000 0.213 11 G C 0.585 175.621 174.900 0.228 0.000 1.141 11 G CA 0.149 45.366 45.100 0.195 0.000 0.806 11 G HN 0.906 nan 8.290 nan 0.000 0.530 12 F N -1.546 118.489 119.950 0.142 0.000 2.960 12 F HA 0.526 5.053 4.527 0.000 0.000 0.345 12 F C -0.060 175.764 175.800 0.040 0.000 1.147 12 F CA -1.384 56.660 58.000 0.073 0.000 1.099 12 F CB -0.261 38.748 39.000 0.014 0.000 1.219 12 F HN -0.114 nan 8.300 nan 0.000 0.525 13 H N 1.041 119.991 119.070 -0.199 0.000 2.482 13 H HA 0.359 4.915 4.556 0.000 0.000 0.344 13 H C -0.895 174.444 175.328 0.019 0.000 1.151 13 H CA -0.669 55.350 56.048 -0.049 0.000 1.300 13 H CB 1.003 30.675 29.762 -0.150 0.000 1.494 13 H HN 0.196 nan 8.280 nan 0.000 0.542 14 F N 3.301 123.289 119.950 0.063 0.000 2.506 14 F HA 0.180 4.707 4.527 0.000 0.000 0.371 14 F C -0.137 175.531 175.800 -0.220 0.000 1.078 14 F CA 0.017 57.936 58.000 -0.134 0.000 1.195 14 F CB 0.030 38.854 39.000 -0.293 0.000 1.099 14 F HN 0.545 nan 8.300 nan 0.000 0.548 15 Q N 6.991 126.208 119.800 -0.972 0.000 2.426 15 Q HA 0.515 4.855 4.340 0.000 0.000 0.278 15 Q C -3.178 172.273 176.000 -0.915 0.000 1.007 15 Q CA -2.186 53.131 55.803 -0.810 0.000 0.850 15 Q CB 2.092 30.560 28.738 -0.450 0.000 1.427 15 Q HN 0.281 nan 8.270 nan 0.000 0.391 16 P HA 0.195 nan 4.420 nan 0.000 0.274 16 P C -2.053 175.077 177.300 -0.283 0.000 1.256 16 P CA -1.138 61.695 63.100 -0.446 0.000 0.795 16 P CB 0.112 31.685 31.700 -0.213 0.000 1.038 17 P HA -0.109 nan 4.420 nan 0.000 0.216 17 P C 0.217 177.500 177.300 -0.028 0.000 1.150 17 P CA 1.988 65.014 63.100 -0.124 0.000 0.837 17 P CB 0.059 31.719 31.700 -0.066 0.000 0.786 18 K N -4.127 116.359 120.400 0.143 0.000 2.571 18 K HA 0.441 4.761 4.320 0.000 0.000 0.289 18 K C -0.905 175.967 176.600 0.453 0.000 1.028 18 K CA -0.991 55.463 56.287 0.279 0.000 0.895 18 K CB 0.899 33.546 32.500 0.244 0.000 1.534 18 K HN -0.314 nan 8.250 nan 0.000 0.421 19 N N -1.068 117.869 118.700 0.396 0.000 6.584 19 N HA -0.213 4.527 4.740 0.000 0.000 0.411 19 N C -1.412 174.324 175.510 0.377 0.000 0.981 19 N CA 0.657 53.885 53.050 0.298 0.000 1.762 19 N CB -0.494 38.026 38.487 0.054 0.000 0.760 19 N HN 0.752 nan 8.380 nan 0.000 0.447 20 W N 2.170 123.509 121.300 0.066 0.000 2.253 20 W HA 0.486 5.146 4.660 0.000 0.000 0.322 20 W C -0.306 176.333 176.519 0.200 0.000 1.342 20 W CA -0.160 57.253 57.345 0.112 0.000 1.218 20 W CB 0.221 29.688 29.460 0.011 0.000 1.205 20 W HN 0.560 nan 8.180 nan 0.000 0.551 21 M N 8.151 127.492 119.600 -0.431 0.000 2.395 21 M HA 0.204 4.684 4.480 0.000 0.000 0.307 21 M C -0.259 175.407 176.300 -1.057 0.000 1.091 21 M CA -0.460 54.629 55.300 -0.352 0.000 0.919 21 M CB 1.463 34.023 32.600 -0.066 0.000 1.662 21 M HN 0.625 nan 8.290 nan 0.000 0.440 22 N N 1.908 120.075 118.700 -0.890 0.000 2.129 22 N HA 0.276 5.016 4.740 0.000 0.000 0.125 22 N C -1.056 173.736 175.510 -1.197 0.000 1.571 22 N CA -0.363 51.595 53.050 -1.821 0.000 1.136 22 N CB -0.464 37.065 38.487 -1.597 0.000 1.205 22 N HN 0.503 nan 8.380 nan 0.000 0.298 23 D N 2.856 122.806 120.400 -0.750 0.000 2.506 23 D HA 0.170 4.810 4.640 0.000 0.000 0.234 23 D C -2.046 174.102 176.300 -0.255 0.000 1.143 23 D CA -0.340 53.479 54.000 -0.303 0.000 0.871 23 D CB -0.050 40.649 40.800 -0.168 0.000 1.190 23 D HN 0.308 nan 8.370 nan 0.000 0.459 24 P HA 0.140 nan 4.420 nan 0.000 0.275 24 P C -0.901 176.206 177.300 -0.322 0.000 1.227 24 P CA -0.299 62.623 63.100 -0.297 0.000 0.781 24 P CB 0.750 32.292 31.700 -0.263 0.000 0.906 25 N N 0.259 118.686 118.700 -0.455 0.000 2.229 25 N HA 0.460 5.200 4.740 0.000 0.000 0.298 25 N C 0.108 175.460 175.510 -0.263 0.000 1.114 25 N CA -0.836 51.846 53.050 -0.614 0.000 0.776 25 N CB 1.337 38.815 38.487 -1.683 0.000 1.501 25 N HN 0.550 nan 8.380 nan 0.000 0.474 26 G N 1.879 110.670 108.800 -0.014 0.000 2.422 26 G HA2 -0.204 3.757 3.960 0.000 0.000 0.301 26 G HA3 -0.204 3.757 3.960 0.000 0.000 0.301 26 G C -2.415 172.634 174.900 0.248 0.000 0.981 26 G CA -0.487 44.767 45.100 0.255 0.000 0.994 26 G HN 0.433 nan 8.290 nan 0.000 0.514 27 P HA 0.366 nan 4.420 nan 0.000 0.267 27 P C 0.320 177.446 177.300 -0.289 0.000 1.205 27 P CA 0.379 63.358 63.100 -0.203 0.000 0.765 27 P CB 0.882 32.499 31.700 -0.138 0.000 0.828 28 M N 2.021 121.386 119.600 -0.392 0.000 2.732 28 M HA 0.604 5.084 4.480 0.000 0.000 0.272 28 M C -1.802 174.599 176.300 0.168 0.000 1.203 28 M CA -1.254 54.020 55.300 -0.044 0.000 0.841 28 M CB 1.758 34.483 32.600 0.209 0.000 1.685 28 M HN 0.066 nan 8.290 nan 0.000 0.492 29 I N 1.507 122.326 120.570 0.415 0.000 2.530 29 I HA 0.810 4.980 4.170 0.000 0.000 0.297 29 I C -2.108 174.236 176.117 0.377 0.000 1.011 29 I CA -0.455 61.068 61.300 0.371 0.000 1.107 29 I CB 2.082 40.275 38.000 0.320 0.000 1.285 29 I HN 0.710 nan 8.210 nan 0.000 0.436 30 Y N 6.183 126.575 120.300 0.154 0.000 2.376 30 Y HA 0.301 4.852 4.550 0.000 0.000 0.321 30 Y C -0.280 175.656 175.900 0.060 0.000 1.189 30 Y CA -1.119 57.045 58.100 0.108 0.000 1.069 30 Y CB 1.178 39.699 38.460 0.101 0.000 1.292 30 Y HN 0.696 nan 8.280 nan 0.000 0.430 31 K N 4.571 124.637 120.400 -0.556 0.000 3.071 31 K HA -0.224 4.096 4.320 0.000 0.000 0.262 31 K C 0.848 177.317 176.600 -0.218 0.000 0.977 31 K CA 1.232 57.262 56.287 -0.428 0.000 0.721 31 K CB -1.586 30.611 32.500 -0.505 0.000 1.293 31 K HN 1.570 nan 8.250 nan 0.000 0.475 32 G N -0.058 108.632 108.800 -0.183 0.000 2.179 32 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 32 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 32 G C 0.138 174.889 174.900 -0.247 0.000 1.010 32 G CA 0.665 45.642 45.100 -0.207 0.000 0.736 32 G HN 0.475 nan 8.290 nan 0.000 0.513 33 I N -0.259 120.209 120.570 -0.170 0.000 2.465 33 I HA 0.439 4.609 4.170 0.000 0.000 0.291 33 I C -0.138 175.924 176.117 -0.093 0.000 1.014 33 I CA -1.358 59.857 61.300 -0.142 0.000 1.093 33 I CB 1.389 39.367 38.000 -0.036 0.000 1.267 33 I HN -0.023 nan 8.210 nan 0.000 0.431 34 Y N 4.477 124.799 120.300 0.037 0.000 2.299 34 Y HA 0.340 4.890 4.550 0.000 0.000 0.326 34 Y C 0.367 176.291 175.900 0.039 0.000 1.164 34 Y CA -0.129 58.045 58.100 0.123 0.000 1.234 34 Y CB 0.529 39.062 38.460 0.120 0.000 1.219 34 Y HN 0.380 nan 8.280 nan 0.000 0.497 35 H N 3.686 122.947 119.070 0.318 0.000 2.529 35 H HA 0.403 4.959 4.556 0.000 0.000 0.348 35 H C -1.432 173.842 175.328 -0.089 0.000 1.079 35 H CA -0.902 55.242 56.048 0.161 0.000 1.198 35 H CB 2.568 32.352 29.762 0.037 0.000 1.521 35 H HN 0.441 nan 8.280 nan 0.000 0.514 36 L N 4.207 125.309 121.223 -0.202 0.000 2.343 36 L HA 0.385 4.725 4.340 0.000 0.000 0.278 36 L C -1.453 175.082 176.870 -0.559 0.000 0.996 36 L CA -0.370 54.054 54.840 -0.693 0.000 0.831 36 L CB 0.383 41.513 42.059 -1.548 0.000 1.232 36 L HN 0.322 nan 8.230 nan 0.000 0.413 37 F N 4.763 124.559 119.950 -0.256 0.000 2.408 37 F HA 0.697 5.224 4.527 0.000 0.000 0.325 37 F C -0.370 175.201 175.800 -0.381 0.000 1.082 37 F CA -0.202 57.641 58.000 -0.262 0.000 1.032 37 F CB 1.159 40.013 39.000 -0.243 0.000 1.259 37 F HN 0.499 nan 8.300 nan 0.000 0.503 38 Y N -1.995 118.131 120.300 -0.290 0.000 2.604 38 Y HA 0.393 4.943 4.550 0.000 0.000 0.331 38 Y C -1.438 174.297 175.900 -0.275 0.000 1.158 38 Y CA -1.745 56.128 58.100 -0.380 0.000 1.056 38 Y CB 0.646 38.929 38.460 -0.296 0.000 1.330 38 Y HN 0.399 nan 8.280 nan 0.000 0.457 39 Q N 1.932 121.628 119.800 -0.173 0.000 2.281 39 Q HA 0.092 4.432 4.340 0.000 0.000 0.267 39 Q C -1.607 174.508 176.000 0.192 0.000 1.053 39 Q CA 0.523 56.278 55.803 -0.080 0.000 0.905 39 Q CB 1.204 29.880 28.738 -0.103 0.000 1.195 39 Q HN 0.865 nan 8.270 nan 0.000 0.398 40 W N 3.843 125.129 121.300 -0.022 0.000 2.883 40 W HA 0.260 4.920 4.660 0.000 0.000 0.335 40 W C -0.798 175.763 176.519 0.070 0.000 1.083 40 W CA -0.913 56.479 57.345 0.079 0.000 1.233 40 W CB 1.249 30.700 29.460 -0.015 0.000 1.412 40 W HN 0.380 nan 8.180 nan 0.000 0.490 41 N N 6.507 124.999 118.700 -0.347 0.000 2.437 41 N HA 0.297 5.038 4.740 0.000 0.000 0.243 41 N C -1.890 172.948 175.510 -1.119 0.000 1.041 41 N CA -2.101 50.623 53.050 -0.543 0.000 0.940 41 N CB 1.929 40.218 38.487 -0.331 0.000 1.133 41 N HN 0.108 nan 8.380 nan 0.000 0.506 42 P HA -0.038 nan 4.420 nan 0.000 0.234 42 P C -0.401 176.538 177.300 -0.601 0.000 1.167 42 P CA 1.112 63.472 63.100 -1.233 0.000 0.763 42 P CB 0.048 31.445 31.700 -0.505 0.000 0.835 43 K N -1.349 118.797 120.400 -0.424 0.000 3.350 43 K HA 0.622 4.942 4.320 0.000 0.000 0.181 43 K C -0.270 176.221 176.600 -0.182 0.000 1.064 43 K CA -0.602 55.546 56.287 -0.232 0.000 0.839 43 K CB 0.383 32.782 32.500 -0.168 0.000 0.819 43 K HN -0.018 nan 8.250 nan 0.000 0.523 44 G N -0.287 108.408 108.800 -0.175 0.000 2.377 44 G HA2 0.429 4.389 3.960 0.000 0.000 0.297 44 G HA3 0.429 4.389 3.960 0.000 0.000 0.297 44 G C -0.966 173.933 174.900 -0.001 0.000 1.547 44 G CA -0.356 44.688 45.100 -0.094 0.000 0.833 44 G HN 0.135 nan 8.290 nan 0.000 0.583 45 A N -0.511 122.342 122.820 0.055 0.000 2.460 45 A HA 0.628 4.949 4.320 0.000 0.000 0.258 45 A C 0.855 178.587 177.584 0.248 0.000 1.300 45 A CA 0.810 52.952 52.037 0.174 0.000 0.913 45 A CB -0.572 18.489 19.000 0.101 0.000 1.031 45 A HN 2.137 nan 8.150 nan 0.000 0.512 46 V N -5.884 114.069 119.914 0.065 0.000 3.126 46 V HA 0.729 4.849 4.120 0.000 0.000 0.314 46 V C -0.214 175.440 176.094 -0.733 0.000 1.138 46 V CA -1.753 60.436 62.300 -0.186 0.000 1.034 46 V CB 0.875 32.594 31.823 -0.173 0.000 1.075 46 V HN 0.417 nan 8.190 nan 0.000 0.442 47 W N 1.535 121.811 121.300 -1.707 0.000 2.223 47 W HA 0.558 5.218 4.660 0.000 0.000 0.334 47 W C 0.526 176.629 176.519 -0.692 0.000 1.334 47 W CA 2.092 58.466 57.345 -1.618 0.000 1.246 47 W CB 0.159 28.854 29.460 -1.275 0.000 1.184 47 W HN 1.392 nan 8.180 nan 0.000 0.563 48 G N 3.930 111.945 108.800 -1.309 0.000 2.350 48 G HA2 0.021 3.981 3.960 0.000 0.000 0.304 48 G HA3 0.021 3.981 3.960 0.000 0.000 0.304 48 G C -0.447 174.019 174.900 -0.724 0.000 1.421 48 G CA -0.559 43.913 45.100 -1.047 0.000 0.934 48 G HN 0.793 nan 8.290 nan 0.000 0.632 49 N N -1.497 116.914 118.700 -0.481 0.000 2.708 49 N HA -0.186 4.554 4.740 0.000 0.000 0.251 49 N C 0.234 175.606 175.510 -0.231 0.000 1.017 49 N CA 1.232 54.116 53.050 -0.277 0.000 0.742 49 N CB -0.890 37.453 38.487 -0.240 0.000 0.943 49 N HN 0.711 nan 8.380 nan 0.000 0.539 50 I N 0.629 121.048 120.570 -0.252 0.000 2.533 50 I HA 0.027 4.197 4.170 0.000 0.000 0.284 50 I C 0.888 177.067 176.117 0.104 0.000 1.109 50 I CA -0.206 61.022 61.300 -0.119 0.000 1.412 50 I CB 0.860 38.758 38.000 -0.170 0.000 1.396 50 I HN 0.135 nan 8.210 nan 0.000 0.543 51 V N 3.653 123.658 119.914 0.151 0.000 3.113 51 V HA 0.571 4.691 4.120 0.000 0.000 0.316 51 V C -1.151 175.122 176.094 0.300 0.000 1.125 51 V CA -1.034 61.428 62.300 0.271 0.000 1.026 51 V CB 1.590 33.582 31.823 0.282 0.000 1.080 51 V HN 0.614 nan 8.190 nan 0.000 0.444 52 W N 2.069 123.355 121.300 -0.023 0.000 2.481 52 W HA 0.744 5.404 4.660 0.000 0.000 0.320 52 W C 0.665 177.119 176.519 -0.109 0.000 1.209 52 W CA 0.376 57.646 57.345 -0.126 0.000 1.400 52 W CB 0.284 29.565 29.460 -0.298 0.000 1.361 52 W HN 0.988 nan 8.180 nan 0.000 0.456 53 A N 3.246 125.931 122.820 -0.224 0.000 2.259 53 A HA 0.514 4.834 4.320 0.000 0.000 0.278 53 A C -0.911 176.521 177.584 -0.253 0.000 1.107 53 A CA -0.174 51.577 52.037 -0.476 0.000 0.828 53 A CB 0.549 18.758 19.000 -1.319 0.000 1.111 53 A HN 0.736 nan 8.150 nan 0.000 0.498 54 H N -0.495 118.456 119.070 -0.198 0.000 3.042 54 H HA 0.524 5.080 4.556 0.000 0.000 0.345 54 H C -1.488 173.901 175.328 0.102 0.000 1.052 54 H CA -0.437 55.607 56.048 -0.007 0.000 1.311 54 H CB 1.441 31.326 29.762 0.205 0.000 1.810 54 H HN 0.623 nan 8.280 nan 0.000 0.505 55 S N 2.438 118.210 115.700 0.120 0.000 2.548 55 S HA 0.389 4.859 4.470 0.000 0.000 0.286 55 S C -0.514 174.231 174.600 0.242 0.000 1.098 55 S CA -0.710 57.565 58.200 0.126 0.000 0.930 55 S CB 2.080 65.471 63.200 0.318 0.000 1.070 55 S HN 0.743 nan 8.310 nan 0.000 0.480 56 T N -1.154 113.568 114.554 0.280 0.000 2.942 56 T HA 0.885 5.235 4.350 0.000 0.000 0.289 56 T C -0.406 174.337 174.700 0.070 0.000 1.044 56 T CA -0.849 61.363 62.100 0.187 0.000 1.023 56 T CB 1.738 70.679 68.868 0.122 0.000 1.123 56 T HN 0.558 nan 8.240 nan 0.000 0.512 57 S N -0.666 114.937 115.700 -0.162 0.000 2.565 57 S HA 0.511 4.981 4.470 0.000 0.000 0.274 57 S C 0.296 174.830 174.600 -0.110 0.000 1.144 57 S CA -0.065 57.879 58.200 -0.427 0.000 0.849 57 S CB 1.266 63.580 63.200 -1.477 0.000 1.103 57 S HN 1.274 nan 8.310 nan 0.000 0.455 58 T N -0.609 113.899 114.554 -0.078 0.000 3.054 58 T HA 0.289 4.639 4.350 0.000 0.000 0.255 58 T C 0.260 175.047 174.700 0.146 0.000 1.035 58 T CA 0.670 62.794 62.100 0.040 0.000 0.941 58 T CB -0.218 68.639 68.868 -0.019 0.000 1.026 58 T HN 0.642 nan 8.240 nan 0.000 0.533 59 D N 0.305 120.712 120.400 0.012 0.000 2.497 59 D HA 0.140 4.780 4.640 0.000 0.000 0.256 59 D C 1.084 177.233 176.300 -0.251 0.000 1.273 59 D CA -0.449 53.511 54.000 -0.066 0.000 0.812 59 D CB -0.716 40.022 40.800 -0.105 0.000 1.190 59 D HN 0.327 nan 8.370 nan 0.000 0.524 60 L N -0.115 120.848 121.223 -0.434 0.000 4.813 60 L HA -0.253 4.087 4.340 0.000 0.000 0.434 60 L C 0.420 177.267 176.870 -0.038 0.000 1.106 60 L CA 0.597 55.248 54.840 -0.314 0.000 0.991 60 L CB -1.037 40.829 42.059 -0.321 0.000 2.005 60 L HN 0.234 nan 8.230 nan 0.000 0.817 61 I N -1.891 118.550 120.570 -0.215 0.000 3.873 61 I HA 0.153 4.323 4.170 0.000 0.000 0.284 61 I C 1.126 177.251 176.117 0.013 0.000 1.186 61 I CA 0.762 62.080 61.300 0.029 0.000 1.362 61 I CB -0.151 37.828 38.000 -0.034 0.000 1.432 61 I HN 0.170 nan 8.210 nan 0.000 0.454 62 N N 0.859 119.416 118.700 -0.240 0.000 2.438 62 N HA 0.242 4.982 4.740 0.000 0.000 0.282 62 N C -1.505 173.777 175.510 -0.379 0.000 1.037 62 N CA -0.169 52.791 53.050 -0.150 0.000 0.942 62 N CB 1.449 39.872 38.487 -0.107 0.000 1.136 62 N HN 0.036 nan 8.380 nan 0.000 0.481 63 W N 0.696 122.034 121.300 0.064 0.000 2.785 63 W HA 0.308 4.968 4.660 0.000 0.000 0.333 63 W C -0.546 175.945 176.519 -0.047 0.000 1.062 63 W CA -0.673 56.711 57.345 0.064 0.000 1.233 63 W CB 1.373 30.974 29.460 0.236 0.000 1.413 63 W HN 0.231 nan 8.180 nan 0.000 0.489 64 D N 4.208 124.657 120.400 0.081 0.000 2.233 64 D HA 0.283 4.923 4.640 0.000 0.000 0.240 64 D C -2.305 173.762 176.300 -0.389 0.000 1.074 64 D CA -1.482 52.412 54.000 -0.176 0.000 0.838 64 D CB 1.490 42.120 40.800 -0.284 0.000 1.124 64 D HN -0.081 nan 8.370 nan 0.000 0.475 65 P HA 0.200 nan 4.420 nan 0.000 0.278 65 P C -0.594 176.298 177.300 -0.680 0.000 1.238 65 P CA -0.113 62.751 63.100 -0.393 0.000 0.794 65 P CB 1.363 32.924 31.700 -0.232 0.000 0.955 66 H N 0.437 119.439 119.070 -0.114 0.000 2.907 66 H HA 0.471 5.027 4.556 0.000 0.000 0.361 66 H C -2.127 173.206 175.328 0.008 0.000 1.194 66 H CA -1.842 54.164 56.048 -0.070 0.000 1.152 66 H CB 0.512 30.196 29.762 -0.131 0.000 1.867 66 H HN 0.259 nan 8.280 nan 0.000 0.561 67 P HA 0.119 nan 4.420 nan 0.000 0.270 67 P C -2.488 174.949 177.300 0.228 0.000 1.223 67 P CA -1.149 62.047 63.100 0.159 0.000 0.785 67 P CB -0.458 31.343 31.700 0.168 0.000 0.923 68 P HA -0.059 nan 4.420 nan 0.000 0.261 68 P C 0.242 177.782 177.300 0.401 0.000 1.173 68 P CA 0.616 63.869 63.100 0.255 0.000 0.760 68 P CB 0.255 32.088 31.700 0.221 0.000 0.783 69 A N 4.694 127.712 122.820 0.329 0.000 1.903 69 A HA 0.095 4.415 4.320 0.000 0.000 0.213 69 A C 0.843 178.356 177.584 -0.119 0.000 1.185 69 A CA 1.103 53.237 52.037 0.162 0.000 0.628 69 A CB -0.214 18.762 19.000 -0.041 0.000 0.830 69 A HN 0.538 nan 8.150 nan 0.000 0.446 70 I N 0.577 121.028 120.570 -0.199 0.000 2.500 70 I HA 0.473 4.643 4.170 0.000 0.000 0.286 70 I C -1.355 174.631 176.117 -0.218 0.000 1.063 70 I CA -0.621 60.334 61.300 -0.574 0.000 1.062 70 I CB 1.744 38.943 38.000 -1.335 0.000 1.223 70 I HN 0.353 nan 8.210 nan 0.000 0.435 71 F N 4.740 124.596 119.950 -0.156 0.000 2.645 71 F HA 0.720 5.247 4.527 0.000 0.000 0.310 71 F C -3.008 172.759 175.800 -0.055 0.000 1.102 71 F CA -3.302 54.667 58.000 -0.051 0.000 0.952 71 F CB 0.441 39.443 39.000 0.003 0.000 1.326 71 F HN 0.073 nan 8.300 nan 0.000 0.456 72 P HA 0.093 nan 4.420 nan 0.000 0.256 72 P C 0.115 177.441 177.300 0.044 0.000 1.173 72 P CA 0.665 63.791 63.100 0.042 0.000 0.768 72 P CB 0.620 32.354 31.700 0.056 0.000 0.758 73 S N 1.954 117.575 115.700 -0.131 0.000 2.976 73 S HA 0.602 5.072 4.470 0.000 0.000 0.252 73 S C 0.000 174.461 174.600 -0.233 0.000 0.940 73 S CA 0.043 58.167 58.200 -0.125 0.000 1.283 73 S CB 0.033 63.125 63.200 -0.180 0.000 1.194 73 S HN 0.547 nan 8.310 nan 0.000 0.662 74 A N 1.276 123.857 122.820 -0.398 0.000 2.586 74 A HA 0.818 5.138 4.320 0.000 0.000 0.290 74 A C -2.804 174.424 177.584 -0.593 0.000 1.086 74 A CA -1.247 50.440 52.037 -0.583 0.000 0.665 74 A CB 0.058 18.401 19.000 -1.095 0.000 1.279 74 A HN -0.015 nan 8.150 nan 0.000 0.423 75 P HA -0.073 nan 4.420 nan 0.000 0.216 75 P C 1.197 178.352 177.300 -0.242 0.000 1.153 75 P CA 1.862 64.811 63.100 -0.251 0.000 0.848 75 P CB -0.219 31.419 31.700 -0.105 0.000 0.787 76 F N 0.056 119.967 119.950 -0.064 0.000 2.546 76 F HA 0.006 4.533 4.527 0.000 0.000 0.298 76 F C 0.447 176.182 175.800 -0.108 0.000 1.120 76 F CA 0.802 58.745 58.000 -0.094 0.000 1.456 76 F CB -1.273 37.659 39.000 -0.113 0.000 1.088 76 F HN -0.001 nan 8.300 nan 0.000 0.572 77 D N -1.074 119.202 120.400 -0.206 0.000 2.712 77 D HA 0.048 4.688 4.640 0.000 0.000 0.300 77 D C 1.053 177.284 176.300 -0.116 0.000 1.521 77 D CA -0.328 53.633 54.000 -0.064 0.000 0.790 77 D CB -1.286 39.597 40.800 0.138 0.000 1.155 77 D HN 0.229 nan 8.370 nan 0.000 0.456 78 I N 0.783 121.257 120.570 -0.160 0.000 2.567 78 I HA -0.034 4.136 4.170 0.000 0.000 0.257 78 I C 0.633 176.708 176.117 -0.069 0.000 1.184 78 I CA 1.062 62.289 61.300 -0.120 0.000 1.451 78 I CB -0.173 37.754 38.000 -0.122 0.000 1.089 78 I HN 0.010 nan 8.210 nan 0.000 0.441 79 N N 0.976 119.630 118.700 -0.077 0.000 2.238 79 N HA 0.357 5.097 4.740 0.000 0.000 0.222 79 N C 0.066 175.546 175.510 -0.049 0.000 1.133 79 N CA 0.736 53.749 53.050 -0.063 0.000 0.854 79 N CB 0.724 39.164 38.487 -0.079 0.000 1.041 79 N HN 0.350 nan 8.380 nan 0.000 0.510 80 G N -0.287 108.503 108.800 -0.017 0.000 2.306 80 G HA2 -0.042 3.918 3.960 0.000 0.000 0.340 80 G HA3 -0.042 3.918 3.960 0.000 0.000 0.340 80 G C -1.346 173.657 174.900 0.172 0.000 1.630 80 G CA -0.909 44.257 45.100 0.109 0.000 0.937 80 G HN 0.122 nan 8.290 nan 0.000 0.693 81 C N 2.563 122.072 119.300 0.349 0.000 2.206 81 C HA 0.615 5.075 4.460 0.000 0.000 0.324 81 C C 0.418 175.859 174.990 0.752 0.000 1.120 81 C CA -0.846 58.425 59.018 0.421 0.000 1.546 81 C CB -1.577 26.248 27.740 0.143 0.000 2.023 81 C HN 0.534 nan 8.230 nan 0.000 0.448 82 W N 1.437 122.983 121.300 0.411 0.000 1.998 82 W HA 0.443 5.103 4.660 0.000 0.000 0.441 82 W C 0.932 177.733 176.519 0.471 0.000 1.859 82 W CA -0.762 56.800 57.345 0.362 0.000 2.071 82 W CB -0.214 29.408 29.460 0.270 0.000 1.474 82 W HN 0.386 nan 8.180 nan 0.000 0.734 83 S N -0.194 115.789 115.700 0.472 0.000 2.589 83 S HA 0.619 5.089 4.470 0.000 0.000 0.265 83 S C 0.245 175.093 174.600 0.414 0.000 1.342 83 S CA 0.525 58.882 58.200 0.262 0.000 1.005 83 S CB 0.586 63.840 63.200 0.089 0.000 0.909 83 S HN 0.673 nan 8.310 nan 0.000 0.555 84 G N 0.031 109.046 108.800 0.359 0.000 2.321 84 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 84 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 84 G C -1.749 173.358 174.900 0.345 0.000 1.287 84 G CA -0.651 44.686 45.100 0.396 0.000 0.846 84 G HN 0.706 nan 8.290 nan 0.000 0.508 85 S N -1.232 114.646 115.700 0.297 0.000 2.569 85 S HA 0.837 5.307 4.470 0.000 0.000 0.280 85 S C -0.097 174.633 174.600 0.218 0.000 1.111 85 S CA -0.007 58.343 58.200 0.250 0.000 0.887 85 S CB 1.765 65.109 63.200 0.239 0.000 1.095 85 S HN 1.730 nan 8.310 nan 0.000 0.476 86 A N 1.432 124.384 122.820 0.221 0.000 2.309 86 A HA 0.727 5.047 4.320 0.000 0.000 0.298 86 A C -0.203 177.522 177.584 0.235 0.000 1.165 86 A CA -0.417 51.737 52.037 0.196 0.000 0.821 86 A CB 0.280 19.410 19.000 0.216 0.000 1.102 86 A HN 0.604 nan 8.150 nan 0.000 0.500 87 T N 3.627 118.295 114.554 0.189 0.000 2.812 87 T HA 0.424 4.774 4.350 0.000 0.000 0.282 87 T C -0.225 174.529 174.700 0.090 0.000 0.990 87 T CA -0.249 61.962 62.100 0.185 0.000 0.960 87 T CB 0.584 69.559 68.868 0.179 0.000 0.948 87 T HN 0.425 nan 8.240 nan 0.000 0.438 88 I N 4.741 125.418 120.570 0.179 0.000 2.337 88 I HA 0.272 4.442 4.170 0.000 0.000 0.291 88 I C 0.497 176.702 176.117 0.148 0.000 1.046 88 I CA -0.444 60.953 61.300 0.162 0.000 1.324 88 I CB 0.266 38.422 38.000 0.260 0.000 1.409 88 I HN 0.490 nan 8.210 nan 0.000 0.494 89 L N 8.203 129.448 121.223 0.036 0.000 2.466 89 L HA 0.233 4.573 4.340 0.000 0.000 0.257 89 L C -1.016 175.974 176.870 0.201 0.000 1.189 89 L CA -1.365 53.526 54.840 0.085 0.000 0.813 89 L CB -0.003 41.988 42.059 -0.113 0.000 1.118 89 L HN 0.307 nan 8.230 nan 0.000 0.471 90 P HA -0.163 nan 4.420 nan 0.000 0.216 90 P C 0.800 178.185 177.300 0.141 0.000 1.150 90 P CA 1.228 64.449 63.100 0.202 0.000 0.843 90 P CB -0.106 31.711 31.700 0.195 0.000 0.787 91 N N -1.027 117.743 118.700 0.118 0.000 2.571 91 N HA -0.031 4.709 4.740 0.000 0.000 0.189 91 N C 1.348 176.914 175.510 0.095 0.000 1.154 91 N CA 1.398 54.500 53.050 0.087 0.000 0.907 91 N CB -1.106 37.418 38.487 0.061 0.000 0.977 91 N HN 0.258 nan 8.380 nan 0.000 0.449 92 G N -0.355 108.518 108.800 0.122 0.000 2.234 92 G HA2 -0.329 3.631 3.960 0.000 0.000 0.235 92 G HA3 -0.329 3.631 3.960 0.000 0.000 0.235 92 G C -0.059 174.966 174.900 0.210 0.000 0.997 92 G CA 0.184 45.385 45.100 0.169 0.000 0.623 92 G HN 0.627 nan 8.290 nan 0.000 0.514 93 K N 2.381 122.839 120.400 0.096 0.000 2.416 93 K HA 0.407 4.727 4.320 0.000 0.000 0.283 93 K C -2.141 174.406 176.600 -0.088 0.000 1.037 93 K CA -1.275 55.004 56.287 -0.013 0.000 0.995 93 K CB 0.910 33.366 32.500 -0.073 0.000 0.938 93 K HN 0.168 nan 8.250 nan 0.000 0.475 94 P HA 0.092 nan 4.420 nan 0.000 0.282 94 P C -1.095 176.136 177.300 -0.115 0.000 1.249 94 P CA -0.532 62.490 63.100 -0.130 0.000 0.806 94 P CB 1.264 32.854 31.700 -0.184 0.000 0.984 95 V N 0.325 120.218 119.914 -0.035 0.000 2.962 95 V HA 0.640 4.760 4.120 0.000 0.000 0.313 95 V C -0.600 175.567 176.094 0.122 0.000 1.099 95 V CA -1.066 61.257 62.300 0.038 0.000 0.971 95 V CB 2.159 33.908 31.823 -0.125 0.000 1.028 95 V HN 0.322 nan 8.190 nan 0.000 0.430 96 I N 3.226 123.864 120.570 0.113 0.000 2.433 96 I HA 0.494 4.664 4.170 0.000 0.000 0.292 96 I C -0.726 175.392 176.117 0.000 0.000 1.001 96 I CA -0.581 60.684 61.300 -0.058 0.000 1.119 96 I CB 1.895 39.581 38.000 -0.524 0.000 1.289 96 I HN 0.484 nan 8.210 nan 0.000 0.438 97 L N 7.469 128.710 121.223 0.031 0.000 2.309 97 L HA 0.525 4.865 4.340 0.000 0.000 0.282 97 L C -1.108 175.784 176.870 0.036 0.000 1.036 97 L CA -0.762 54.051 54.840 -0.044 0.000 0.806 97 L CB 1.261 43.238 42.059 -0.137 0.000 1.220 97 L HN 0.524 nan 8.230 nan 0.000 0.429 98 Y N -0.088 120.099 120.300 -0.189 0.000 2.552 98 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 98 Y C -0.692 175.164 175.900 -0.074 0.000 1.094 98 Y CA -1.130 56.926 58.100 -0.074 0.000 1.028 98 Y CB 1.105 39.430 38.460 -0.225 0.000 1.321 98 Y HN 0.350 nan 8.280 nan 0.000 0.456 99 T N 2.672 117.282 114.554 0.094 0.000 2.851 99 T HA 0.585 4.935 4.350 0.000 0.000 0.298 99 T C 0.231 174.972 174.700 0.067 0.000 0.977 99 T CA 0.263 62.353 62.100 -0.018 0.000 1.126 99 T CB 0.739 69.678 68.868 0.119 0.000 0.916 99 T HN 1.004 nan 8.240 nan 0.000 0.529 100 G N 2.027 110.741 108.800 -0.144 0.000 2.482 100 G HA2 0.608 4.568 3.960 0.000 0.000 0.317 100 G HA3 0.608 4.568 3.960 0.000 0.000 0.317 100 G C -0.795 173.965 174.900 -0.233 0.000 1.241 100 G CA -0.759 44.289 45.100 -0.087 0.000 0.967 100 G HN 0.612 nan 8.290 nan 0.000 0.482 101 I N 2.870 123.243 120.570 -0.328 0.000 2.312 101 I HA 0.182 4.352 4.170 0.000 0.000 0.291 101 I C 0.209 176.219 176.117 -0.178 0.000 1.031 101 I CA -0.875 60.213 61.300 -0.353 0.000 1.293 101 I CB 0.688 38.396 38.000 -0.488 0.000 1.403 101 I HN 0.651 nan 8.210 nan 0.000 0.484 102 D N 8.657 128.982 120.400 -0.125 0.000 2.414 102 D HA 0.213 4.853 4.640 0.000 0.000 0.251 102 D C -2.179 174.079 176.300 -0.071 0.000 1.252 102 D CA -1.815 52.141 54.000 -0.073 0.000 0.999 102 D CB 0.312 41.091 40.800 -0.035 0.000 1.093 102 D HN 0.135 nan 8.370 nan 0.000 0.515 103 P HA -0.065 nan 4.420 nan 0.000 0.220 103 P C 0.437 177.715 177.300 -0.038 0.000 1.148 103 P CA 1.527 64.599 63.100 -0.047 0.000 0.803 103 P CB 0.092 31.768 31.700 -0.039 0.000 0.782 104 K N -0.509 119.871 120.400 -0.034 0.000 2.520 104 K HA 0.132 4.452 4.320 0.000 0.000 0.205 104 K C -0.035 176.546 176.600 -0.032 0.000 1.035 104 K CA -0.148 56.122 56.287 -0.027 0.000 1.188 104 K CB -0.430 32.057 32.500 -0.021 0.000 0.894 104 K HN -0.006 nan 8.250 nan 0.000 0.497 105 N N 2.153 120.824 118.700 -0.048 0.000 2.725 105 N HA -0.201 4.539 4.740 0.000 0.000 0.249 105 N C -0.885 174.582 175.510 -0.070 0.000 1.103 105 N CA 1.080 54.091 53.050 -0.064 0.000 0.707 105 N CB -1.094 37.377 38.487 -0.027 0.000 1.043 105 N HN 0.505 nan 8.380 nan 0.000 0.553 106 Q N 0.260 120.020 119.800 -0.066 0.000 2.230 106 Q HA 0.302 4.642 4.340 0.000 0.000 0.253 106 Q C 0.085 176.040 176.000 -0.075 0.000 0.919 106 Q CA -0.359 55.417 55.803 -0.046 0.000 0.908 106 Q CB 1.199 29.924 28.738 -0.021 0.000 1.245 106 Q HN 0.174 nan 8.270 nan 0.000 0.437 107 Q N 1.564 121.343 119.800 -0.034 0.000 2.295 107 Q HA 0.346 4.687 4.340 0.000 0.000 0.259 107 Q C -0.467 175.567 176.000 0.056 0.000 0.976 107 Q CA -0.396 55.377 55.803 -0.049 0.000 0.923 107 Q CB 0.938 29.685 28.738 0.015 0.000 1.185 107 Q HN 0.461 nan 8.270 nan 0.000 0.410 108 V N -0.440 119.440 119.914 -0.057 0.000 3.102 108 V HA 0.539 4.660 4.120 0.000 0.000 0.312 108 V C -1.226 174.727 176.094 -0.235 0.000 1.135 108 V CA -1.166 61.099 62.300 -0.058 0.000 1.022 108 V CB 2.407 34.196 31.823 -0.057 0.000 1.056 108 V HN 0.530 nan 8.190 nan 0.000 0.436 109 Q N 2.575 122.190 119.800 -0.309 0.000 2.322 109 Q HA 0.604 4.944 4.340 0.000 0.000 0.265 109 Q C -1.198 174.488 176.000 -0.523 0.000 0.985 109 Q CA -0.357 55.164 55.803 -0.470 0.000 0.849 109 Q CB 1.590 29.991 28.738 -0.563 0.000 1.274 109 Q HN 0.871 nan 8.270 nan 0.000 0.449 110 N N 1.809 120.084 118.700 -0.709 0.000 2.328 110 N HA 0.563 5.303 4.740 0.000 0.000 0.299 110 N C -0.734 174.428 175.510 -0.579 0.000 1.179 110 N CA -0.621 51.975 53.050 -0.757 0.000 0.793 110 N CB 2.337 40.220 38.487 -1.006 0.000 1.366 110 N HN 0.531 nan 8.380 nan 0.000 0.493 111 I N 0.338 120.699 120.570 -0.347 0.000 2.474 111 I HA 0.678 4.848 4.170 0.000 0.000 0.294 111 I C -0.985 175.132 176.117 0.000 0.000 1.005 111 I CA -0.609 60.626 61.300 -0.109 0.000 1.113 111 I CB 1.290 39.278 38.000 -0.021 0.000 1.289 111 I HN 0.613 nan 8.210 nan 0.000 0.436 112 A N 6.580 129.443 122.820 0.072 0.000 2.435 112 A HA 0.775 5.095 4.320 0.000 0.000 0.304 112 A C -1.300 176.432 177.584 0.246 0.000 1.064 112 A CA -0.543 51.563 52.037 0.115 0.000 0.727 112 A CB 1.514 20.506 19.000 -0.013 0.000 1.284 112 A HN 0.765 nan 8.150 nan 0.000 0.415 113 E N 1.007 121.328 120.200 0.201 0.000 2.393 113 E HA 0.648 4.998 4.350 0.000 0.000 0.273 113 E C -3.068 173.279 176.600 -0.421 0.000 0.918 113 E CA -2.357 54.020 56.400 -0.038 0.000 0.773 113 E CB 1.831 31.465 29.700 -0.110 0.000 1.275 113 E HN 0.248 nan 8.360 nan 0.000 0.451 114 P HA -0.010 nan 4.420 nan 0.000 0.265 114 P C -0.067 176.927 177.300 -0.510 0.000 1.193 114 P CA -0.043 62.400 63.100 -1.094 0.000 0.765 114 P CB 0.744 31.849 31.700 -0.991 0.000 0.823 115 K N 2.386 122.554 120.400 -0.388 0.000 2.217 115 K HA -0.069 4.252 4.320 0.000 0.000 0.202 115 K C 0.329 176.837 176.600 -0.153 0.000 1.051 115 K CA 0.946 57.119 56.287 -0.189 0.000 0.952 115 K CB 0.088 32.527 32.500 -0.102 0.000 0.736 115 K HN 0.339 nan 8.250 nan 0.000 0.453 116 N N 0.278 118.870 118.700 -0.181 0.000 2.594 116 N HA 0.075 4.815 4.740 0.000 0.000 0.280 116 N C -0.130 175.307 175.510 -0.121 0.000 1.156 116 N CA -0.189 52.793 53.050 -0.113 0.000 0.831 116 N CB 0.885 39.336 38.487 -0.060 0.000 1.379 116 N HN -0.010 nan 8.380 nan 0.000 0.536 117 L N 1.064 122.225 121.223 -0.105 0.000 2.456 117 L HA -0.008 4.332 4.340 0.000 0.000 0.224 117 L C 1.512 178.420 176.870 0.064 0.000 1.148 117 L CA 0.696 55.510 54.840 -0.044 0.000 0.825 117 L CB -0.047 42.003 42.059 -0.015 0.000 0.937 117 L HN 0.423 nan 8.230 nan 0.000 0.450 118 S N -1.458 114.249 115.700 0.012 0.000 2.489 118 S HA -0.079 4.391 4.470 0.000 0.000 0.228 118 S C 0.661 175.258 174.600 -0.005 0.000 0.995 118 S CA 0.144 58.348 58.200 0.006 0.000 0.934 118 S CB -0.264 62.931 63.200 -0.009 0.000 0.771 118 S HN 0.355 nan 8.310 nan 0.000 0.522 119 D N 2.284 122.682 120.400 -0.002 0.000 2.346 119 D HA 0.145 4.785 4.640 0.000 0.000 0.260 119 D C -1.808 174.489 176.300 -0.006 0.000 1.252 119 D CA -2.164 51.830 54.000 -0.010 0.000 0.895 119 D CB 1.181 41.991 40.800 0.017 0.000 1.097 119 D HN 0.035 nan 8.370 nan 0.000 0.489 120 P HA -0.072 nan 4.420 nan 0.000 0.223 120 P C 0.467 177.718 177.300 -0.083 0.000 1.151 120 P CA 0.947 63.943 63.100 -0.174 0.000 0.787 120 P CB -0.037 31.391 31.700 -0.454 0.000 0.788 121 Y N -0.850 119.532 120.300 0.136 0.000 2.466 121 Y HA 0.246 4.796 4.550 0.000 0.000 0.272 121 Y C 1.056 177.115 175.900 0.265 0.000 1.169 121 Y CA -0.616 57.524 58.100 0.066 0.000 1.285 121 Y CB -0.521 37.781 38.460 -0.263 0.000 1.078 121 Y HN -0.342 nan 8.280 nan 0.000 0.523 122 L N 0.953 122.371 121.223 0.324 0.000 3.879 122 L HA -0.384 3.956 4.340 0.000 0.000 0.481 122 L C 1.235 178.374 176.870 0.449 0.000 1.232 122 L CA 0.211 55.184 54.840 0.222 0.000 0.736 122 L CB -1.044 41.109 42.059 0.157 0.000 1.511 122 L HN 0.419 nan 8.230 nan 0.000 0.830 123 R N 0.208 120.885 120.500 0.295 0.000 2.090 123 R HA 0.037 4.377 4.340 0.000 0.000 0.228 123 R C 0.472 177.023 176.300 0.417 0.000 1.110 123 R CA 1.044 57.355 56.100 0.352 0.000 0.973 123 R CB 0.144 30.563 30.300 0.198 0.000 0.869 123 R HN 0.540 nan 8.270 nan 0.000 0.440 124 E N -0.782 119.566 120.200 0.246 0.000 2.183 124 E HA 0.175 4.525 4.350 0.000 0.000 0.271 124 E C -1.446 175.199 176.600 0.076 0.000 0.919 124 E CA -0.538 55.996 56.400 0.223 0.000 0.781 124 E CB 1.453 31.224 29.700 0.119 0.000 1.140 124 E HN -0.004 nan 8.360 nan 0.000 0.402 125 W N 2.704 123.975 121.300 -0.048 0.000 2.736 125 W HA 0.334 4.994 4.660 0.000 0.000 0.335 125 W C -0.242 176.198 176.519 -0.132 0.000 1.059 125 W CA -0.725 56.545 57.345 -0.125 0.000 1.226 125 W CB 1.310 30.634 29.460 -0.228 0.000 1.416 125 W HN 0.332 nan 8.180 nan 0.000 0.505 126 K N 1.441 121.877 120.400 0.059 0.000 2.221 126 K HA 0.816 5.136 4.320 0.000 0.000 0.243 126 K C -0.894 175.733 176.600 0.044 0.000 0.968 126 K CA -1.115 55.186 56.287 0.023 0.000 0.846 126 K CB 2.165 34.657 32.500 -0.013 0.000 1.141 126 K HN 0.375 nan 8.250 nan 0.000 0.434 127 K N 1.000 121.432 120.400 0.052 0.000 2.397 127 K HA 0.185 4.505 4.320 0.000 0.000 0.253 127 K C -0.948 175.668 176.600 0.027 0.000 0.932 127 K CA -0.847 55.484 56.287 0.072 0.000 0.795 127 K CB 2.169 34.799 32.500 0.217 0.000 1.159 127 K HN 0.656 nan 8.250 nan 0.000 0.424 128 S N 2.405 118.060 115.700 -0.076 0.000 2.549 128 S HA 0.095 4.565 4.470 0.000 0.000 0.286 128 S C -1.639 172.884 174.600 -0.128 0.000 1.314 128 S CA -1.182 56.961 58.200 -0.095 0.000 1.062 128 S CB 0.433 63.565 63.200 -0.114 0.000 0.865 128 S HN 0.331 nan 8.310 nan 0.000 0.498 129 P HA 0.021 nan 4.420 nan 0.000 0.226 129 P C 0.831 178.096 177.300 -0.057 0.000 1.153 129 P CA 0.783 63.886 63.100 0.005 0.000 0.777 129 P CB 0.031 31.745 31.700 0.024 0.000 0.794 130 L N -1.834 119.325 121.223 -0.107 0.000 2.552 130 L HA 0.009 4.349 4.340 0.000 0.000 0.227 130 L C 0.753 177.503 176.870 -0.200 0.000 1.146 130 L CA 0.132 54.907 54.840 -0.109 0.000 0.858 130 L CB -0.813 41.202 42.059 -0.072 0.000 0.969 130 L HN -0.022 nan 8.230 nan 0.000 0.451 131 N N 1.390 119.840 118.700 -0.416 0.000 2.454 131 N HA 0.109 4.849 4.740 0.000 0.000 0.254 131 N C -2.199 173.078 175.510 -0.389 0.000 1.228 131 N CA -0.830 51.820 53.050 -0.667 0.000 0.900 131 N CB 0.250 37.748 38.487 -1.649 0.000 1.089 131 N HN -0.048 nan 8.380 nan 0.000 0.449 132 P HA 0.137 nan 4.420 nan 0.000 0.277 132 P C 0.569 177.734 177.300 -0.226 0.000 1.240 132 P CA -0.460 62.466 63.100 -0.289 0.000 0.798 132 P CB 0.896 32.497 31.700 -0.165 0.000 0.979 133 L N 0.776 121.843 121.223 -0.261 0.000 2.162 133 L HA 0.196 4.536 4.340 0.000 0.000 0.205 133 L C 1.233 177.996 176.870 -0.178 0.000 1.086 133 L CA 1.671 56.415 54.840 -0.160 0.000 0.778 133 L CB -0.732 41.234 42.059 -0.154 0.000 0.928 133 L HN 0.420 nan 8.230 nan 0.000 0.446 134 M N -1.340 118.075 119.600 -0.307 0.000 2.327 134 M HA 0.639 5.119 4.480 0.000 0.000 0.298 134 M C -0.871 175.384 176.300 -0.075 0.000 1.065 134 M CA -0.175 54.936 55.300 -0.316 0.000 0.916 134 M CB 2.658 34.788 32.600 -0.784 0.000 1.630 134 M HN -0.077 nan 8.290 nan 0.000 0.442 135 A N 2.982 125.822 122.820 0.032 0.000 2.594 135 A HA 0.980 5.300 4.320 0.000 0.000 0.295 135 A C -3.035 174.528 177.584 -0.035 0.000 1.071 135 A CA -1.474 50.608 52.037 0.076 0.000 0.685 135 A CB 1.393 20.398 19.000 0.008 0.000 1.285 135 A HN 0.466 nan 8.150 nan 0.000 0.405 136 P HA 0.481 nan 4.420 nan 0.000 0.275 136 P C -1.152 176.084 177.300 -0.107 0.000 1.227 136 P CA 0.276 63.246 63.100 -0.217 0.000 0.781 136 P CB 0.859 32.437 31.700 -0.204 0.000 0.906 137 D N 0.362 120.699 120.400 -0.104 0.000 2.759 137 D HA 0.437 5.077 4.640 0.000 0.000 0.321 137 D C 0.685 176.947 176.300 -0.065 0.000 1.267 137 D CA -0.863 53.099 54.000 -0.064 0.000 0.933 137 D CB -0.089 40.687 40.800 -0.040 0.000 1.431 137 D HN 0.123 nan 8.370 nan 0.000 0.504 138 A N -0.414 122.378 122.820 -0.046 0.000 1.972 138 A HA -0.000 4.320 4.320 0.000 0.000 0.219 138 A C 1.958 179.515 177.584 -0.046 0.000 1.169 138 A CA 1.971 53.982 52.037 -0.043 0.000 0.635 138 A CB -0.864 18.117 19.000 -0.031 0.000 0.810 138 A HN 0.347 nan 8.150 nan 0.000 0.446 139 V N 1.522 121.410 119.914 -0.043 0.000 2.346 139 V HA -0.186 3.934 4.120 0.000 0.000 0.244 139 V C 2.280 178.339 176.094 -0.058 0.000 1.037 139 V CA 1.996 64.271 62.300 -0.042 0.000 1.029 139 V CB -1.072 30.733 31.823 -0.030 0.000 0.663 139 V HN 0.876 nan 8.190 nan 0.000 0.454 140 N N 1.176 119.834 118.700 -0.071 0.000 2.409 140 N HA 0.069 4.809 4.740 0.000 0.000 0.179 140 N C 1.482 176.919 175.510 -0.122 0.000 1.032 140 N CA 1.128 54.119 53.050 -0.098 0.000 0.898 140 N CB -0.425 37.998 38.487 -0.106 0.000 0.971 140 N HN 0.482 nan 8.380 nan 0.000 0.441 141 G N -0.035 108.695 108.800 -0.116 0.000 2.179 141 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 141 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 141 G C -0.146 174.660 174.900 -0.156 0.000 1.010 141 G CA 0.370 45.398 45.100 -0.118 0.000 0.736 141 G HN 0.449 nan 8.290 nan 0.000 0.513 142 I N 0.350 120.792 120.570 -0.213 0.000 2.634 142 I HA 0.105 4.275 4.170 0.000 0.000 0.284 142 I C 0.735 176.719 176.117 -0.221 0.000 1.124 142 I CA -0.382 60.746 61.300 -0.287 0.000 1.417 142 I CB 0.514 38.167 38.000 -0.578 0.000 1.396 142 I HN 0.121 nan 8.210 nan 0.000 0.571 143 N N 4.480 123.087 118.700 -0.156 0.000 2.431 143 N HA 0.178 4.918 4.740 0.000 0.000 0.265 143 N C 0.829 176.326 175.510 -0.021 0.000 1.184 143 N CA -0.103 52.898 53.050 -0.081 0.000 0.943 143 N CB 1.233 39.683 38.487 -0.061 0.000 1.080 143 N HN 0.741 nan 8.380 nan 0.000 0.477 144 A N 1.775 124.584 122.820 -0.018 0.000 2.067 144 A HA -0.082 4.238 4.320 0.000 0.000 0.219 144 A C 1.649 179.275 177.584 0.070 0.000 1.158 144 A CA 1.025 53.077 52.037 0.026 0.000 0.661 144 A CB 0.019 19.017 19.000 -0.004 0.000 0.801 144 A HN 0.574 nan 8.150 nan 0.000 0.452 145 S N -0.531 115.209 115.700 0.067 0.000 2.556 145 S HA 0.157 4.627 4.470 0.000 0.000 0.216 145 S C 0.473 175.158 174.600 0.142 0.000 0.970 145 S CA 0.164 58.420 58.200 0.093 0.000 0.912 145 S CB 0.299 63.543 63.200 0.075 0.000 0.790 145 S HN 0.346 nan 8.310 nan 0.000 0.504 146 S N 1.615 117.405 115.700 0.150 0.000 2.128 146 S HA 0.463 4.933 4.470 0.000 0.000 0.157 146 S C -1.081 173.684 174.600 0.275 0.000 1.650 146 S CA -0.440 57.869 58.200 0.181 0.000 1.269 146 S CB 0.085 63.355 63.200 0.117 0.000 1.227 146 S HN 0.378 nan 8.310 nan 0.000 0.405 147 F N 3.635 123.631 119.950 0.077 0.000 3.065 147 F HA 0.410 4.937 4.527 0.000 0.000 0.383 147 F C -0.410 175.434 175.800 0.072 0.000 1.259 147 F CA -0.490 57.545 58.000 0.058 0.000 1.217 147 F CB 0.345 39.355 39.000 0.017 0.000 2.042 147 F HN 0.374 nan 8.300 nan 0.000 0.641 148 R N 1.086 121.530 120.500 -0.093 0.000 2.795 148 R HA 0.648 4.988 4.340 0.000 0.000 0.268 148 R C -1.521 174.769 176.300 -0.018 0.000 1.041 148 R CA -0.861 55.202 56.100 -0.062 0.000 0.927 148 R CB 1.127 31.553 30.300 0.210 0.000 1.235 148 R HN 0.140 nan 8.270 nan 0.000 0.463 149 D N -0.342 120.087 120.400 0.047 0.000 3.061 149 D HA -0.063 4.577 4.640 0.000 0.000 0.252 149 D C -2.462 173.867 176.300 0.048 0.000 1.080 149 D CA 0.266 54.323 54.000 0.096 0.000 0.871 149 D CB -0.931 39.952 40.800 0.138 0.000 1.018 149 D HN 0.413 nan 8.370 nan 0.000 0.425 150 P HA 0.088 nan 4.420 nan 0.000 0.268 150 P C 0.744 178.095 177.300 0.084 0.000 1.204 150 P CA 0.002 63.078 63.100 -0.041 0.000 0.768 150 P CB 0.609 32.217 31.700 -0.153 0.000 0.842 151 T N -0.096 114.543 114.554 0.143 0.000 2.754 151 T HA 0.197 4.547 4.350 0.000 0.000 0.286 151 T C 0.300 175.171 174.700 0.284 0.000 0.997 151 T CA -0.479 61.781 62.100 0.266 0.000 0.982 151 T CB -0.337 68.776 68.868 0.409 0.000 1.027 151 T HN 0.202 nan 8.240 nan 0.000 0.529 152 T N 1.848 116.624 114.554 0.371 0.000 2.928 152 T HA 0.466 4.817 4.350 0.000 0.000 0.305 152 T C 0.517 175.547 174.700 0.550 0.000 1.035 152 T CA -0.129 62.220 62.100 0.415 0.000 1.145 152 T CB 0.078 69.203 68.868 0.428 0.000 0.963 152 T HN 0.936 nan 8.240 nan 0.000 0.545 153 A N 3.308 126.432 122.820 0.507 0.000 2.316 153 A HA 0.646 4.966 4.320 0.000 0.000 0.284 153 A C -0.508 177.594 177.584 0.863 0.000 1.115 153 A CA -0.896 51.469 52.037 0.546 0.000 0.812 153 A CB 0.288 19.589 19.000 0.502 0.000 1.064 153 A HN 0.955 nan 8.150 nan 0.000 0.489 154 W N 1.572 123.292 121.300 0.700 0.000 2.702 154 W HA 0.613 5.273 4.660 0.000 0.000 0.331 154 W C -1.364 175.397 176.519 0.403 0.000 1.049 154 W CA -1.351 56.324 57.345 0.551 0.000 1.230 154 W CB 0.772 30.458 29.460 0.377 0.000 1.408 154 W HN 0.494 nan 8.180 nan 0.000 0.492 155 L N 4.481 125.725 121.223 0.034 0.000 2.331 155 L HA 0.709 5.049 4.340 0.000 0.000 0.278 155 L C 0.521 177.355 176.870 -0.060 0.000 1.106 155 L CA -0.001 54.492 54.840 -0.578 0.000 0.824 155 L CB 0.535 41.944 42.059 -1.083 0.000 1.142 155 L HN 0.778 nan 8.230 nan 0.000 0.443 156 G N 3.486 112.284 108.800 -0.003 0.000 2.476 156 G HA2 0.282 4.242 3.960 0.000 0.000 0.286 156 G HA3 0.282 4.242 3.960 0.000 0.000 0.286 156 G C 0.459 175.515 174.900 0.259 0.000 1.177 156 G CA -0.036 45.207 45.100 0.238 0.000 0.870 156 G HN 0.768 nan 8.290 nan 0.000 0.528 157 Q N 0.808 120.841 119.800 0.388 0.000 2.217 157 Q HA -0.201 4.139 4.340 0.000 0.000 0.209 157 Q C 1.032 177.047 176.000 0.025 0.000 0.988 157 Q CA 2.096 57.963 55.803 0.107 0.000 0.878 157 Q CB -0.545 28.102 28.738 -0.152 0.000 0.909 157 Q HN 0.652 nan 8.270 nan 0.000 0.424 158 D N 0.198 120.619 120.400 0.035 0.000 2.325 158 D HA 0.062 4.702 4.640 0.000 0.000 0.234 158 D C -0.231 176.062 176.300 -0.012 0.000 1.122 158 D CA 0.023 54.026 54.000 0.005 0.000 0.850 158 D CB -0.128 40.680 40.800 0.013 0.000 0.921 158 D HN 0.382 nan 8.370 nan 0.000 0.513 159 K N -1.067 119.314 120.400 -0.031 0.000 3.209 159 K HA -0.216 4.104 4.320 0.000 0.000 0.289 159 K C -0.469 176.059 176.600 -0.121 0.000 1.191 159 K CA 0.748 56.983 56.287 -0.086 0.000 0.851 159 K CB -1.495 30.980 32.500 -0.041 0.000 1.242 159 K HN 0.294 nan 8.250 nan 0.000 0.480 160 K N 0.040 120.376 120.400 -0.107 0.000 2.221 160 K HA 0.340 4.660 4.320 0.000 0.000 0.258 160 K C -0.439 176.087 176.600 -0.123 0.000 0.944 160 K CA -0.772 55.466 56.287 -0.081 0.000 0.823 160 K CB 0.860 33.351 32.500 -0.015 0.000 1.113 160 K HN 0.027 nan 8.250 nan 0.000 0.431 161 W N 1.511 122.772 121.300 -0.065 0.000 2.184 161 W HA 0.274 4.934 4.660 0.000 0.000 0.338 161 W C 0.365 176.811 176.519 -0.123 0.000 1.257 161 W CA -0.158 57.153 57.345 -0.058 0.000 1.243 161 W CB 0.600 30.029 29.460 -0.051 0.000 1.122 161 W HN 0.240 nan 8.180 nan 0.000 0.585 162 R N 1.139 121.587 120.500 -0.086 0.000 2.599 162 R HA 0.712 5.052 4.340 0.000 0.000 0.295 162 R C -1.395 174.508 176.300 -0.662 0.000 0.963 162 R CA -0.919 54.913 56.100 -0.447 0.000 0.883 162 R CB 1.967 31.707 30.300 -0.933 0.000 1.171 162 R HN 0.320 nan 8.270 nan 0.000 0.450 163 V N 4.691 124.430 119.914 -0.291 0.000 2.925 163 V HA 0.666 4.786 4.120 0.000 0.000 0.311 163 V C -1.014 175.046 176.094 -0.058 0.000 1.104 163 V CA -0.836 61.307 62.300 -0.263 0.000 0.954 163 V CB 1.942 33.538 31.823 -0.378 0.000 1.022 163 V HN 0.745 nan 8.190 nan 0.000 0.427 164 I N 3.494 124.134 120.570 0.116 0.000 2.603 164 I HA 0.735 4.905 4.170 0.000 0.000 0.300 164 I C -1.137 175.054 176.117 0.123 0.000 1.017 164 I CA -0.818 60.591 61.300 0.182 0.000 1.098 164 I CB 2.083 40.238 38.000 0.258 0.000 1.279 164 I HN 0.484 nan 8.210 nan 0.000 0.437 165 I N 3.260 123.908 120.570 0.130 0.000 2.498 165 I HA 0.500 4.670 4.170 0.000 0.000 0.290 165 I C 0.632 176.831 176.117 0.138 0.000 1.032 165 I CA -0.539 60.778 61.300 0.028 0.000 1.073 165 I CB 2.074 39.960 38.000 -0.189 0.000 1.251 165 I HN 0.811 nan 8.210 nan 0.000 0.426 166 G N 2.872 111.752 108.800 0.133 0.000 2.441 166 G HA2 0.468 4.428 3.960 0.000 0.000 0.243 166 G HA3 0.468 4.428 3.960 0.000 0.000 0.243 166 G C -0.382 174.650 174.900 0.220 0.000 1.281 166 G CA 0.130 45.368 45.100 0.231 0.000 0.854 166 G HN 0.575 nan 8.290 nan 0.000 0.560 167 S N 0.342 116.169 115.700 0.211 0.000 2.661 167 S HA 0.770 5.240 4.470 0.000 0.000 0.268 167 S C -1.169 173.448 174.600 0.029 0.000 1.162 167 S CA -0.705 57.597 58.200 0.169 0.000 0.817 167 S CB 1.524 64.860 63.200 0.227 0.000 1.141 167 S HN 1.148 nan 8.310 nan 0.000 0.477 168 K N 0.744 121.144 120.400 0.000 0.000 2.556 168 K HA 0.689 5.009 4.320 0.000 0.000 0.274 168 K C -1.779 174.757 176.600 -0.107 0.000 0.966 168 K CA -0.930 55.306 56.287 -0.085 0.000 0.865 168 K CB 1.066 33.544 32.500 -0.036 0.000 1.444 168 K HN 0.404 nan 8.250 nan 0.000 0.433 169 I N 3.700 124.180 120.570 -0.150 0.000 2.418 169 I HA 0.299 4.469 4.170 0.000 0.000 0.287 169 I C 0.450 176.475 176.117 -0.153 0.000 1.008 169 I CA -0.112 61.047 61.300 -0.235 0.000 1.104 169 I CB 0.648 38.502 38.000 -0.242 0.000 1.264 169 I HN 0.842 nan 8.210 nan 0.000 0.438 170 H N 5.169 124.222 119.070 -0.029 0.000 1.452 170 H HA -0.248 4.308 4.556 0.000 0.000 0.090 170 H C 1.035 176.359 175.328 -0.007 0.000 0.670 170 H CA 1.358 57.396 56.048 -0.016 0.000 1.901 170 H CB -0.560 29.189 29.762 -0.021 0.000 2.257 170 H HN 0.550 nan 8.280 nan 0.000 0.961 171 R N 2.399 122.992 120.500 0.155 0.000 2.334 171 R HA 0.143 4.483 4.340 0.000 0.000 0.216 171 R C 1.036 177.368 176.300 0.054 0.000 0.905 171 R CA 0.018 56.169 56.100 0.085 0.000 1.064 171 R CB 0.232 30.575 30.300 0.072 0.000 1.046 171 R HN 0.329 nan 8.270 nan 0.000 0.508 172 R N 0.891 121.404 120.500 0.022 0.000 2.254 172 R HA 0.300 4.640 4.340 0.000 0.000 0.318 172 R C -0.196 175.995 176.300 -0.182 0.000 1.031 172 R CA -0.109 55.966 56.100 -0.042 0.000 0.905 172 R CB 0.959 31.234 30.300 -0.043 0.000 1.050 172 R HN 0.006 nan 8.270 nan 0.000 0.456 173 G N 3.875 112.467 108.800 -0.347 0.000 2.476 173 G HA2 0.490 4.450 3.960 0.000 0.000 0.269 173 G HA3 0.490 4.450 3.960 0.000 0.000 0.269 173 G C -0.860 173.229 174.900 -1.353 0.000 1.195 173 G CA -0.654 43.836 45.100 -1.017 0.000 0.843 173 G HN 0.510 nan 8.290 nan 0.000 0.545 174 L N 0.352 120.823 121.223 -1.253 0.000 2.493 174 L HA 0.552 4.892 4.340 0.000 0.000 0.265 174 L C -0.068 176.661 176.870 -0.234 0.000 0.954 174 L CA -1.056 53.392 54.840 -0.654 0.000 0.844 174 L CB 2.539 44.438 42.059 -0.266 0.000 1.302 174 L HN 0.630 nan 8.230 nan 0.000 0.405 175 A N 4.798 127.634 122.820 0.026 0.000 2.690 175 A HA 0.569 4.889 4.320 0.000 0.000 0.342 175 A C -0.105 177.589 177.584 0.184 0.000 1.410 175 A CA -0.360 51.847 52.037 0.283 0.000 0.958 175 A CB -0.340 18.917 19.000 0.429 0.000 1.153 175 A HN 0.617 nan 8.150 nan 0.000 0.497 176 I N 2.007 122.685 120.570 0.180 0.000 2.648 176 I HA 0.092 4.262 4.170 0.000 0.000 0.284 176 I C 0.400 176.636 176.117 0.199 0.000 1.153 176 I CA 0.524 61.926 61.300 0.171 0.000 1.426 176 I CB 1.078 39.242 38.000 0.273 0.000 1.381 176 I HN 0.441 nan 8.210 nan 0.000 0.571 177 T N 5.429 120.047 114.554 0.106 0.000 2.859 177 T HA 0.534 4.884 4.350 0.000 0.000 0.281 177 T C -0.845 173.873 174.700 0.029 0.000 1.005 177 T CA -0.426 61.743 62.100 0.115 0.000 1.025 177 T CB 1.063 69.992 68.868 0.102 0.000 0.977 177 T HN 0.205 nan 8.240 nan 0.000 0.458 178 Y N 0.923 121.274 120.300 0.085 0.000 2.545 178 Y HA 0.602 5.152 4.550 0.000 0.000 0.348 178 Y C 0.632 176.712 175.900 0.299 0.000 1.002 178 Y CA -0.839 57.369 58.100 0.180 0.000 1.039 178 Y CB 2.355 40.911 38.460 0.159 0.000 1.271 178 Y HN 0.774 nan 8.280 nan 0.000 0.467 179 T N -1.330 113.484 114.554 0.435 0.000 2.900 179 T HA 0.787 5.137 4.350 0.000 0.000 0.295 179 T C -0.839 173.868 174.700 0.011 0.000 1.044 179 T CA -0.866 61.375 62.100 0.235 0.000 0.995 179 T CB 1.841 70.774 68.868 0.109 0.000 1.072 179 T HN 0.575 nan 8.240 nan 0.000 0.473 180 S N 0.108 115.622 115.700 -0.310 0.000 2.537 180 S HA 0.456 4.926 4.470 0.000 0.000 0.270 180 S C 0.108 174.575 174.600 -0.221 0.000 1.142 180 S CA -0.850 57.011 58.200 -0.565 0.000 0.870 180 S CB 1.788 63.967 63.200 -1.702 0.000 1.112 180 S HN 0.815 nan 8.310 nan 0.000 0.466 181 K N 0.871 121.188 120.400 -0.139 0.000 2.284 181 K HA 0.102 4.423 4.320 0.000 0.000 0.198 181 K C 0.174 176.818 176.600 0.074 0.000 1.048 181 K CA 0.924 57.209 56.287 -0.002 0.000 0.987 181 K CB 0.107 32.596 32.500 -0.017 0.000 0.800 181 K HN 0.710 nan 8.250 nan 0.000 0.486 182 D N -1.418 118.970 120.400 -0.019 0.000 2.503 182 D HA 0.002 4.643 4.640 0.000 0.000 0.218 182 D C 0.334 176.658 176.300 0.040 0.000 1.183 182 D CA -0.644 53.378 54.000 0.035 0.000 0.827 182 D CB -0.261 40.537 40.800 -0.003 0.000 1.034 182 D HN 0.054 nan 8.370 nan 0.000 0.510 183 F N 0.050 119.764 119.950 -0.394 0.000 2.871 183 F HA -0.307 4.220 4.527 0.000 0.000 0.326 183 F C 0.260 175.938 175.800 -0.202 0.000 0.675 183 F CA 0.878 58.593 58.000 -0.476 0.000 1.188 183 F CB -1.124 37.674 39.000 -0.337 0.000 1.567 183 F HN 0.133 nan 8.300 nan 0.000 0.325 184 L N -1.527 119.601 121.223 -0.159 0.000 2.694 184 L HA 0.164 4.504 4.340 0.000 0.000 0.228 184 L C 0.796 177.643 176.870 -0.037 0.000 1.048 184 L CA 0.107 54.949 54.840 0.002 0.000 0.887 184 L CB 0.080 42.150 42.059 0.018 0.000 1.265 184 L HN -0.189 nan 8.230 nan 0.000 0.492 185 K N 0.918 121.214 120.400 -0.174 0.000 2.268 185 K HA 0.206 4.526 4.320 0.000 0.000 0.276 185 K C -1.610 174.860 176.600 -0.216 0.000 1.080 185 K CA -0.282 55.943 56.287 -0.105 0.000 0.910 185 K CB 0.627 33.084 32.500 -0.071 0.000 1.163 185 K HN -0.061 nan 8.250 nan 0.000 0.465 186 W N 2.171 123.459 121.300 -0.021 0.000 2.520 186 W HA 0.278 4.938 4.660 0.000 0.000 0.323 186 W C 0.221 176.845 176.519 0.175 0.000 1.062 186 W CA -0.552 56.818 57.345 0.041 0.000 1.215 186 W CB 1.177 30.599 29.460 -0.063 0.000 1.340 186 W HN 0.440 nan 8.180 nan 0.000 0.516 187 E N 3.293 123.743 120.200 0.417 0.000 2.222 187 E HA 0.244 4.594 4.350 0.000 0.000 0.267 187 E C -0.866 175.797 176.600 0.105 0.000 0.884 187 E CA -0.896 55.657 56.400 0.255 0.000 0.764 187 E CB 1.349 31.110 29.700 0.102 0.000 1.169 187 E HN 0.368 nan 8.360 nan 0.000 0.413 188 K N 2.299 122.581 120.400 -0.197 0.000 2.322 188 K HA 0.162 4.482 4.320 0.000 0.000 0.283 188 K C -0.755 175.647 176.600 -0.330 0.000 1.042 188 K CA -0.230 55.609 56.287 -0.747 0.000 0.958 188 K CB 0.744 32.840 32.500 -0.674 0.000 0.984 188 K HN 0.428 nan 8.250 nan 0.000 0.473 189 S N 5.853 121.379 115.700 -0.290 0.000 2.549 189 S HA 0.075 4.545 4.470 0.000 0.000 0.279 189 S C -1.707 172.824 174.600 -0.116 0.000 1.321 189 S CA -1.321 56.807 58.200 -0.120 0.000 1.054 189 S CB 1.124 64.299 63.200 -0.042 0.000 0.899 189 S HN 0.583 nan 8.310 nan 0.000 0.497 190 P HA -0.090 nan 4.420 nan 0.000 0.216 190 P C 0.241 177.508 177.300 -0.056 0.000 1.153 190 P CA 1.287 64.350 63.100 -0.061 0.000 0.858 190 P CB 0.221 31.901 31.700 -0.034 0.000 0.789 191 E N -0.756 119.431 120.200 -0.021 0.000 2.207 191 E HA 0.310 4.660 4.350 0.000 0.000 0.270 191 E C -2.316 174.305 176.600 0.035 0.000 0.927 191 E CA -2.384 54.018 56.400 0.003 0.000 0.799 191 E CB 1.018 30.747 29.700 0.049 0.000 1.172 191 E HN 0.094 nan 8.360 nan 0.000 0.404 192 P HA 0.093 nan 4.420 nan 0.000 0.276 192 P C 0.934 178.349 177.300 0.191 0.000 1.244 192 P CA -0.507 62.654 63.100 0.102 0.000 0.801 192 P CB 1.144 32.891 31.700 0.078 0.000 1.006 193 L N 1.105 122.444 121.223 0.192 0.000 2.013 193 L HA -0.111 4.229 4.340 0.000 0.000 0.212 193 L C 1.106 178.190 176.870 0.356 0.000 1.073 193 L CA 2.011 56.974 54.840 0.204 0.000 0.753 193 L CB -0.771 41.310 42.059 0.037 0.000 0.890 193 L HN 0.568 nan 8.230 nan 0.000 0.432 194 H N -3.412 115.819 119.070 0.269 0.000 3.017 194 H HA 0.391 4.947 4.556 0.000 0.000 0.346 194 H C -1.649 173.893 175.328 0.356 0.000 1.286 194 H CA -0.358 55.900 56.048 0.350 0.000 1.120 194 H CB 1.681 31.713 29.762 0.449 0.000 1.860 194 H HN 0.036 nan 8.280 nan 0.000 0.542 195 Y N 0.250 120.335 120.300 -0.359 0.000 2.655 195 Y HA 0.550 5.100 4.550 0.000 0.000 0.336 195 Y C -1.971 173.725 175.900 -0.341 0.000 1.154 195 Y CA -1.028 56.776 58.100 -0.495 0.000 1.055 195 Y CB 1.840 40.086 38.460 -0.357 0.000 1.295 195 Y HN 0.605 nan 8.280 nan 0.000 0.465 196 D N 0.234 120.571 120.400 -0.106 0.000 2.977 196 D HA 0.253 4.893 4.640 0.000 0.000 0.220 196 D C -2.074 174.289 176.300 0.106 0.000 1.267 196 D CA -0.397 53.641 54.000 0.063 0.000 0.884 196 D CB 1.552 42.559 40.800 0.345 0.000 1.667 196 D HN 0.580 nan 8.370 nan 0.000 0.536 197 D N 2.311 122.784 120.400 0.121 0.000 2.312 197 D HA 0.457 5.097 4.640 0.000 0.000 0.252 197 D C 1.356 177.708 176.300 0.087 0.000 1.150 197 D CA 0.951 55.013 54.000 0.103 0.000 0.870 197 D CB 1.568 42.431 40.800 0.105 0.000 1.153 197 D HN 0.743 nan 8.370 nan 0.000 0.457 198 G N 1.902 110.750 108.800 0.079 0.000 2.258 198 G HA2 -0.363 3.597 3.960 0.000 0.000 0.233 198 G HA3 -0.363 3.597 3.960 0.000 0.000 0.233 198 G C 1.254 176.210 174.900 0.093 0.000 1.006 198 G CA 0.628 45.774 45.100 0.075 0.000 0.620 198 G HN 0.539 nan 8.290 nan 0.000 0.511 199 S N 0.608 116.391 115.700 0.139 0.000 2.453 199 S HA 0.419 4.890 4.470 0.000 0.000 0.231 199 S C 2.157 176.879 174.600 0.203 0.000 1.005 199 S CA 1.448 59.762 58.200 0.189 0.000 0.949 199 S CB -0.081 63.343 63.200 0.373 0.000 0.774 199 S HN 2.622 nan 8.310 nan 0.000 0.510 200 G N 1.349 110.247 108.800 0.164 0.000 2.568 200 G HA2 -0.199 3.761 3.960 0.000 0.000 0.222 200 G HA3 -0.199 3.761 3.960 0.000 0.000 0.222 200 G C -0.348 174.669 174.900 0.194 0.000 1.321 200 G CA -0.189 45.000 45.100 0.148 0.000 0.893 200 G HN 0.770 nan 8.290 nan 0.000 0.569 201 M N -0.093 119.627 119.600 0.200 0.000 2.239 201 M HA 0.545 5.025 4.480 0.000 0.000 0.348 201 M C -0.621 175.945 176.300 0.442 0.000 1.239 201 M CA -0.574 54.867 55.300 0.234 0.000 1.114 201 M CB 0.097 32.814 32.600 0.194 0.000 1.641 201 M HN 0.475 nan 8.290 nan 0.000 0.453 202 W N 5.899 127.269 121.300 0.116 0.000 2.292 202 W HA 0.369 5.030 4.660 0.000 0.000 0.352 202 W C -0.120 176.473 176.519 0.124 0.000 0.962 202 W CA -0.735 56.681 57.345 0.118 0.000 1.496 202 W CB -0.480 29.047 29.460 0.111 0.000 1.381 202 W HN 0.645 nan 8.180 nan 0.000 0.363 203 E N 0.552 120.938 120.200 0.310 0.000 2.374 203 E HA 0.139 4.489 4.350 0.000 0.000 0.260 203 E C 0.474 177.165 176.600 0.153 0.000 1.101 203 E CA -0.227 56.310 56.400 0.229 0.000 0.907 203 E CB 0.956 30.804 29.700 0.248 0.000 1.014 203 E HN 0.273 nan 8.360 nan 0.000 0.427 204 C N 2.175 121.559 119.300 0.140 0.000 3.200 204 C HA -0.095 4.365 4.460 0.000 0.000 0.263 204 C C -1.934 173.128 174.990 0.119 0.000 1.345 204 C CA -0.664 58.420 59.018 0.110 0.000 2.274 204 C CB -2.541 25.228 27.740 0.049 0.000 1.459 204 C HN 0.501 nan 8.230 nan 0.000 0.501 205 P HA 0.392 nan 4.420 nan 0.000 0.272 205 P C -0.235 177.185 177.300 0.200 0.000 1.223 205 P CA 0.689 63.887 63.100 0.162 0.000 0.784 205 P CB 0.956 32.788 31.700 0.220 0.000 0.923 206 D N 0.900 121.422 120.400 0.204 0.000 2.645 206 D HA 0.582 5.222 4.640 0.000 0.000 0.228 206 D C -1.973 174.480 176.300 0.256 0.000 1.148 206 D CA -0.468 53.715 54.000 0.306 0.000 0.860 206 D CB 1.349 42.395 40.800 0.410 0.000 1.548 206 D HN 0.139 nan 8.370 nan 0.000 0.460 207 F N 4.305 124.296 119.950 0.068 0.000 2.915 207 F HA 0.509 5.036 4.527 0.000 0.000 0.350 207 F C -1.958 173.738 175.800 -0.173 0.000 1.248 207 F CA -0.746 57.092 58.000 -0.270 0.000 1.084 207 F CB 0.585 39.339 39.000 -0.410 0.000 1.391 207 F HN 0.242 nan 8.300 nan 0.000 0.548 208 F N 5.151 124.715 119.950 -0.642 0.000 2.631 208 F HA 0.881 5.408 4.527 0.000 0.000 0.308 208 F C -3.223 172.150 175.800 -0.712 0.000 1.097 208 F CA -2.739 54.943 58.000 -0.530 0.000 0.952 208 F CB 1.307 40.176 39.000 -0.219 0.000 1.307 208 F HN 0.103 nan 8.300 nan 0.000 0.450 209 P HA 0.449 nan 4.420 nan 0.000 0.281 209 P C -1.119 176.066 177.300 -0.191 0.000 1.249 209 P CA -0.410 62.250 63.100 -0.734 0.000 0.810 209 P CB 2.093 33.398 31.700 -0.658 0.000 1.008 210 V N -1.699 118.115 119.914 -0.168 0.000 2.789 210 V HA 0.556 4.677 4.120 0.000 0.000 0.311 210 V C -0.048 176.046 176.094 -0.001 0.000 1.073 210 V CA -0.738 61.561 62.300 -0.002 0.000 0.921 210 V CB 1.352 33.210 31.823 0.059 0.000 1.009 210 V HN 0.556 nan 8.190 nan 0.000 0.426 211 T N 2.145 116.725 114.554 0.044 0.000 2.901 211 T HA 0.256 4.606 4.350 0.000 0.000 0.301 211 T C 1.079 175.832 174.700 0.088 0.000 1.012 211 T CA 0.286 62.424 62.100 0.064 0.000 1.135 211 T CB 0.909 69.823 68.868 0.076 0.000 0.936 211 T HN 0.976 nan 8.240 nan 0.000 0.539 212 R N 3.400 123.964 120.500 0.106 0.000 2.096 212 R HA 0.057 4.397 4.340 0.000 0.000 0.240 212 R C -0.125 176.270 176.300 0.158 0.000 1.139 212 R CA 1.625 57.802 56.100 0.128 0.000 0.952 212 R CB -0.384 30.005 30.300 0.149 0.000 0.854 212 R HN 0.571 nan 8.270 nan 0.000 0.436 213 F N -0.869 119.123 119.950 0.070 0.000 2.561 213 F HA 0.565 5.093 4.527 0.000 0.000 0.313 213 F C -0.321 175.504 175.800 0.042 0.000 1.126 213 F CA 0.186 58.227 58.000 0.069 0.000 0.918 213 F CB 2.253 41.285 39.000 0.053 0.000 1.199 213 F HN 0.387 nan 8.300 nan 0.000 0.444 214 G N 2.102 111.078 108.800 0.293 0.000 2.402 214 G HA2 0.194 4.154 3.960 0.000 0.000 0.666 214 G HA3 0.194 4.154 3.960 0.000 0.000 0.666 214 G C -0.157 174.706 174.900 -0.061 0.000 1.402 214 G CA -0.293 44.884 45.100 0.128 0.000 0.920 214 G HN 1.216 nan 8.290 nan 0.000 0.651 215 S N -0.024 115.498 115.700 -0.298 0.000 2.556 215 S HA 0.180 4.650 4.470 0.000 0.000 0.216 215 S C 0.687 175.093 174.600 -0.323 0.000 0.970 215 S CA 0.264 58.039 58.200 -0.708 0.000 0.912 215 S CB -0.000 62.375 63.200 -1.375 0.000 0.790 215 S HN 0.604 nan 8.310 nan 0.000 0.504 216 N N 2.428 121.046 118.700 -0.137 0.000 2.525 216 N HA 0.448 5.188 4.740 0.000 0.000 0.271 216 N C 0.316 175.860 175.510 0.056 0.000 1.194 216 N CA 0.370 53.395 53.050 -0.041 0.000 0.964 216 N CB 0.685 39.169 38.487 -0.005 0.000 1.126 216 N HN 0.431 nan 8.380 nan 0.000 0.452 217 G N -0.420 108.448 108.800 0.112 0.000 2.503 217 G HA2 0.418 4.378 3.960 0.000 0.000 0.257 217 G HA3 0.418 4.378 3.960 0.000 0.000 0.257 217 G C -0.491 174.570 174.900 0.269 0.000 1.214 217 G CA -0.364 44.868 45.100 0.219 0.000 0.839 217 G HN 0.324 nan 8.290 nan 0.000 0.559 218 V N 1.641 121.607 119.914 0.087 0.000 2.459 218 V HA 0.262 4.382 4.120 0.000 0.000 0.295 218 V C 0.386 176.158 176.094 -0.536 0.000 1.029 218 V CA -1.041 61.170 62.300 -0.148 0.000 0.874 218 V CB 1.639 33.395 31.823 -0.112 0.000 0.985 218 V HN 0.785 nan 8.190 nan 0.000 0.438 219 E N 2.194 121.845 120.200 -0.914 0.000 2.442 219 E HA -0.014 4.336 4.350 0.000 0.000 0.262 219 E C 1.036 177.392 176.600 -0.407 0.000 1.004 219 E CA 0.364 56.148 56.400 -1.026 0.000 0.928 219 E CB 1.314 30.621 29.700 -0.654 0.000 0.937 219 E HN 0.804 nan 8.360 nan 0.000 0.446 220 T N 2.240 116.675 114.554 -0.197 0.000 2.788 220 T HA -0.103 4.247 4.350 0.000 0.000 0.268 220 T C 1.448 176.170 174.700 0.036 0.000 1.044 220 T CA 1.566 63.668 62.100 0.004 0.000 1.139 220 T CB 0.075 69.076 68.868 0.220 0.000 0.867 220 T HN 0.292 nan 8.240 nan 0.000 0.454 221 S N 0.819 116.541 115.700 0.037 0.000 2.575 221 S HA 0.229 4.699 4.470 0.000 0.000 0.215 221 S C 0.918 175.284 174.600 -0.389 0.000 0.966 221 S CA -0.347 57.835 58.200 -0.029 0.000 0.911 221 S CB 0.117 63.341 63.200 0.040 0.000 0.780 221 S HN 0.371 nan 8.310 nan 0.000 0.514 222 S N 1.334 116.855 115.700 -0.298 0.000 2.562 222 S HA 0.431 4.901 4.470 0.000 0.000 0.281 222 S C -0.387 174.021 174.600 -0.320 0.000 1.333 222 S CA -0.303 57.720 58.200 -0.295 0.000 1.052 222 S CB -0.012 63.087 63.200 -0.168 0.000 0.884 222 S HN 0.195 nan 8.310 nan 0.000 0.506 223 F N 1.335 121.326 119.950 0.068 0.000 2.450 223 F HA 0.527 5.054 4.527 0.000 0.000 0.328 223 F C 1.238 177.076 175.800 0.064 0.000 1.068 223 F CA -0.763 57.287 58.000 0.083 0.000 1.007 223 F CB 0.759 39.799 39.000 0.066 0.000 1.251 223 F HN 0.620 nan 8.300 nan 0.000 0.492 224 G N 1.210 110.184 108.800 0.290 0.000 2.391 224 G HA2 0.400 4.360 3.960 0.000 0.000 0.305 224 G HA3 0.400 4.360 3.960 0.000 0.000 0.305 224 G C -0.536 174.449 174.900 0.141 0.000 1.072 224 G CA -0.449 44.756 45.100 0.175 0.000 1.016 224 G HN 0.582 nan 8.290 nan 0.000 0.418 225 E N 3.392 123.660 120.200 0.115 0.000 2.409 225 E HA 0.127 4.478 4.350 0.000 0.000 0.257 225 E C -1.334 175.303 176.600 0.061 0.000 1.150 225 E CA -1.106 55.343 56.400 0.080 0.000 0.942 225 E CB 0.743 30.485 29.700 0.069 0.000 0.979 225 E HN 0.191 nan 8.360 nan 0.000 0.447 226 P HA -0.221 nan 4.420 nan 0.000 0.218 226 P C 0.501 177.823 177.300 0.037 0.000 1.146 226 P CA 1.334 64.455 63.100 0.035 0.000 0.820 226 P CB 0.068 31.782 31.700 0.023 0.000 0.778 227 N N -1.336 117.388 118.700 0.039 0.000 2.336 227 N HA -0.051 4.689 4.740 0.000 0.000 0.177 227 N C 0.668 176.207 175.510 0.048 0.000 1.018 227 N CA 0.793 53.865 53.050 0.038 0.000 0.878 227 N CB -0.525 37.981 38.487 0.032 0.000 0.997 227 N HN 0.094 nan 8.380 nan 0.000 0.433 228 E N 1.085 121.319 120.200 0.058 0.000 2.167 228 E HA 0.308 4.658 4.350 0.000 0.000 0.284 228 E C -0.543 176.104 176.600 0.077 0.000 1.016 228 E CA -0.399 56.041 56.400 0.067 0.000 0.817 228 E CB 1.379 31.120 29.700 0.068 0.000 1.080 228 E HN 0.267 nan 8.360 nan 0.000 0.397 229 I N 5.704 126.323 120.570 0.082 0.000 2.312 229 I HA 0.248 4.418 4.170 0.000 0.000 0.290 229 I C -0.014 176.157 176.117 0.090 0.000 1.008 229 I CA -0.412 60.942 61.300 0.090 0.000 1.226 229 I CB 0.660 38.716 38.000 0.094 0.000 1.371 229 I HN 0.219 nan 8.210 nan 0.000 0.468 230 L N 6.752 128.031 121.223 0.092 0.000 2.334 230 L HA 0.582 4.922 4.340 0.000 0.000 0.276 230 L C -0.163 176.762 176.870 0.092 0.000 1.014 230 L CA -1.004 53.877 54.840 0.069 0.000 0.815 230 L CB 1.504 43.594 42.059 0.051 0.000 1.268 230 L HN 0.451 nan 8.230 nan 0.000 0.428 231 K N 0.747 121.176 120.400 0.048 0.000 2.208 231 K HA 0.532 4.852 4.320 0.000 0.000 0.247 231 K C -1.086 175.493 176.600 -0.033 0.000 0.953 231 K CA -0.938 55.395 56.287 0.076 0.000 0.837 231 K CB 2.033 34.573 32.500 0.066 0.000 1.131 231 K HN 0.434 nan 8.250 nan 0.000 0.431 232 H N -0.631 118.426 119.070 -0.021 0.000 2.472 232 H HA 0.403 4.959 4.556 0.000 0.000 0.338 232 H C -0.679 174.483 175.328 -0.276 0.000 1.133 232 H CA -0.484 55.423 56.048 -0.234 0.000 1.216 232 H CB 1.498 31.116 29.762 -0.241 0.000 1.497 232 H HN 0.062 nan 8.280 nan 0.000 0.500 233 V N 4.201 123.714 119.914 -0.668 0.000 2.398 233 V HA 0.174 4.294 4.120 0.000 0.000 0.286 233 V C -0.631 174.932 176.094 -0.884 0.000 1.026 233 V CA -0.760 61.081 62.300 -0.765 0.000 0.868 233 V CB 1.410 32.537 31.823 -1.161 0.000 0.982 233 V HN 0.432 nan 8.190 nan 0.000 0.443 234 L N 6.032 126.809 121.223 -0.744 0.000 2.295 234 L HA 0.641 4.981 4.340 0.000 0.000 0.285 234 L C -0.324 176.353 176.870 -0.322 0.000 1.035 234 L CA 0.172 54.669 54.840 -0.572 0.000 0.806 234 L CB 1.090 42.596 42.059 -0.922 0.000 1.214 234 L HN 0.623 nan 8.230 nan 0.000 0.426 235 K N 6.847 127.139 120.400 -0.181 0.000 2.371 235 K HA 0.607 4.927 4.320 0.000 0.000 0.251 235 K C -1.535 174.995 176.600 -0.116 0.000 0.934 235 K CA -0.619 55.610 56.287 -0.097 0.000 0.798 235 K CB 1.696 34.249 32.500 0.088 0.000 1.204 235 K HN 0.793 nan 8.250 nan 0.000 0.427 236 I N -0.686 119.777 120.570 -0.177 0.000 2.686 236 I HA 0.404 4.574 4.170 0.000 0.000 0.295 236 I C -0.772 175.290 176.117 -0.090 0.000 1.114 236 I CA -0.750 60.429 61.300 -0.202 0.000 1.038 236 I CB 2.396 40.032 38.000 -0.606 0.000 1.238 236 I HN 0.272 nan 8.210 nan 0.000 0.420 237 S N 5.945 121.595 115.700 -0.084 0.000 2.438 237 S HA 0.578 5.048 4.470 0.000 0.000 0.293 237 S C -0.270 174.391 174.600 0.103 0.000 1.141 237 S CA -0.605 57.495 58.200 -0.166 0.000 1.080 237 S CB 0.935 63.742 63.200 -0.656 0.000 0.978 237 S HN 0.412 nan 8.310 nan 0.000 0.479 238 L N 3.238 124.631 121.223 0.283 0.000 2.264 238 L HA 0.279 4.619 4.340 0.000 0.000 0.289 238 L C 0.994 178.080 176.870 0.360 0.000 1.044 238 L CA -0.648 54.380 54.840 0.313 0.000 0.807 238 L CB 0.874 43.085 42.059 0.253 0.000 1.192 238 L HN 0.546 nan 8.230 nan 0.000 0.425 239 D N 1.383 121.960 120.400 0.295 0.000 2.170 239 D HA -0.252 4.388 4.640 0.000 0.000 0.193 239 D C 1.505 177.859 176.300 0.090 0.000 1.004 239 D CA 1.603 55.710 54.000 0.177 0.000 0.860 239 D CB 0.233 41.120 40.800 0.145 0.000 0.931 239 D HN 0.635 nan 8.370 nan 0.000 0.448 240 D N -1.214 119.254 120.400 0.113 0.000 2.097 240 D HA -0.111 4.529 4.640 0.000 0.000 0.195 240 D C 1.838 178.159 176.300 0.034 0.000 0.989 240 D CA 2.195 56.237 54.000 0.071 0.000 0.827 240 D CB -0.082 40.771 40.800 0.089 0.000 0.966 240 D HN 0.355 nan 8.370 nan 0.000 0.456 241 T N -3.793 110.789 114.554 0.048 0.000 3.010 241 T HA 0.158 4.508 4.350 0.000 0.000 0.257 241 T C 0.429 174.875 174.700 -0.422 0.000 1.020 241 T CA -0.260 61.809 62.100 -0.050 0.000 0.938 241 T CB 0.279 69.266 68.868 0.197 0.000 1.049 241 T HN -0.050 nan 8.240 nan 0.000 0.522 242 K N 1.034 121.295 120.400 -0.232 0.000 3.117 242 K HA -0.165 4.155 4.320 0.000 0.000 0.269 242 K C -0.707 175.768 176.600 -0.208 0.000 1.098 242 K CA 0.884 56.955 56.287 -0.361 0.000 0.785 242 K CB -2.938 29.276 32.500 -0.476 0.000 1.242 242 K HN 0.817 nan 8.250 nan 0.000 0.491 243 H N -0.851 118.432 119.070 0.356 0.000 2.907 243 H HA 0.504 5.060 4.556 0.000 0.000 0.361 243 H C -0.666 174.636 175.328 -0.043 0.000 1.194 243 H CA -1.193 54.908 56.048 0.088 0.000 1.152 243 H CB 1.526 31.138 29.762 -0.250 0.000 1.867 243 H HN -0.138 nan 8.280 nan 0.000 0.561 244 D N 0.778 121.093 120.400 -0.142 0.000 2.256 244 D HA 0.234 4.874 4.640 0.000 0.000 0.240 244 D C -1.011 174.969 176.300 -0.535 0.000 1.062 244 D CA -0.172 53.702 54.000 -0.210 0.000 0.832 244 D CB 0.965 41.781 40.800 0.026 0.000 1.135 244 D HN 0.293 nan 8.370 nan 0.000 0.484 245 Y N 1.106 121.274 120.300 -0.220 0.000 2.524 245 Y HA 0.509 5.059 4.550 0.000 0.000 0.344 245 Y C -0.286 175.415 175.900 -0.332 0.000 1.012 245 Y CA -1.235 56.682 58.100 -0.305 0.000 1.068 245 Y CB 1.478 39.798 38.460 -0.232 0.000 1.249 245 Y HN 0.314 nan 8.280 nan 0.000 0.468 246 Y N -1.456 118.689 120.300 -0.257 0.000 2.553 246 Y HA 0.847 5.398 4.550 0.000 0.000 0.347 246 Y C -0.973 174.776 175.900 -0.253 0.000 1.019 246 Y CA -1.458 56.453 58.100 -0.315 0.000 1.032 246 Y CB 1.512 39.708 38.460 -0.441 0.000 1.284 246 Y HN 0.562 nan 8.280 nan 0.000 0.466 247 T N 0.954 115.433 114.554 -0.125 0.000 2.876 247 T HA 0.727 5.077 4.350 0.000 0.000 0.289 247 T C -0.875 173.661 174.700 -0.273 0.000 1.014 247 T CA -0.641 61.234 62.100 -0.375 0.000 0.986 247 T CB 1.457 70.251 68.868 -0.124 0.000 1.021 247 T HN 0.728 nan 8.240 nan 0.000 0.458 248 I N 2.220 122.343 120.570 -0.745 0.000 2.353 248 I HA 0.692 4.862 4.170 0.000 0.000 0.293 248 I C 0.932 177.003 176.117 -0.076 0.000 0.992 248 I CA 0.014 61.160 61.300 -0.258 0.000 1.268 248 I CB 1.290 39.191 38.000 -0.166 0.000 1.387 248 I HN 1.081 nan 8.210 nan 0.000 0.478 249 G N 3.319 112.200 108.800 0.134 0.000 2.570 249 G HA2 0.590 4.550 3.960 0.000 0.000 0.310 249 G HA3 0.590 4.550 3.960 0.000 0.000 0.310 249 G C -1.201 173.740 174.900 0.069 0.000 1.266 249 G CA -0.411 44.649 45.100 -0.067 0.000 0.825 249 G HN 0.488 nan 8.290 nan 0.000 0.483 250 T N -2.396 112.110 114.554 -0.080 0.000 2.885 250 T HA 0.565 4.915 4.350 0.000 0.000 0.285 250 T C -1.431 173.366 174.700 0.162 0.000 1.019 250 T CA -0.600 61.558 62.100 0.096 0.000 1.010 250 T CB 2.163 71.064 68.868 0.054 0.000 1.022 250 T HN 0.788 nan 8.240 nan 0.000 0.466 251 Y N 2.654 122.993 120.300 0.065 0.000 2.504 251 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 251 Y C -0.273 175.664 175.900 0.062 0.000 0.974 251 Y CA -2.037 56.101 58.100 0.063 0.000 1.232 251 Y CB 0.274 38.551 38.460 -0.306 0.000 1.108 251 Y HN 0.790 nan 8.280 nan 0.000 0.509 252 D N 6.015 126.500 120.400 0.142 0.000 2.359 252 D HA 0.077 4.717 4.640 0.000 0.000 0.250 252 D C 0.751 176.954 176.300 -0.162 0.000 1.264 252 D CA 0.141 54.135 54.000 -0.010 0.000 0.911 252 D CB 0.674 41.512 40.800 0.062 0.000 1.056 252 D HN 0.715 nan 8.370 nan 0.000 0.499 253 R N 2.599 122.907 120.500 -0.320 0.000 2.236 253 R HA -0.009 4.331 4.340 0.000 0.000 0.208 253 R C 1.700 177.950 176.300 -0.083 0.000 1.036 253 R CA 0.304 56.201 56.100 -0.339 0.000 1.001 253 R CB 0.155 30.291 30.300 -0.273 0.000 0.896 253 R HN 0.332 nan 8.270 nan 0.000 0.464 254 V N 1.435 121.324 119.914 -0.041 0.000 2.255 254 V HA -0.180 3.940 4.120 0.000 0.000 0.243 254 V C 2.065 178.181 176.094 0.036 0.000 1.038 254 V CA 1.607 63.908 62.300 0.003 0.000 1.008 254 V CB -0.306 31.519 31.823 0.003 0.000 0.645 254 V HN 0.221 nan 8.190 nan 0.000 0.449 255 K N -0.721 119.710 120.400 0.052 0.000 2.366 255 K HA -0.068 4.252 4.320 0.000 0.000 0.198 255 K C 0.580 177.261 176.600 0.135 0.000 1.044 255 K CA 0.722 57.061 56.287 0.087 0.000 0.973 255 K CB -0.065 32.492 32.500 0.095 0.000 0.767 255 K HN 0.376 nan 8.250 nan 0.000 0.475 256 D N 1.102 121.600 120.400 0.163 0.000 2.716 256 D HA -0.144 4.496 4.640 0.000 0.000 0.239 256 D C -1.049 175.473 176.300 0.371 0.000 1.125 256 D CA 1.131 55.317 54.000 0.310 0.000 0.681 256 D CB -0.794 40.161 40.800 0.259 0.000 1.070 256 D HN 0.201 nan 8.370 nan 0.000 0.432 257 K N -0.225 120.393 120.400 0.364 0.000 2.395 257 K HA 0.538 4.858 4.320 0.000 0.000 0.247 257 K C -0.549 176.294 176.600 0.405 0.000 0.973 257 K CA -0.968 55.522 56.287 0.337 0.000 0.828 257 K CB 1.493 34.143 32.500 0.251 0.000 1.272 257 K HN 0.010 nan 8.250 nan 0.000 0.439 258 F N 2.036 122.076 119.950 0.150 0.000 2.404 258 F HA 0.340 4.867 4.527 0.000 0.000 0.354 258 F C -0.877 174.890 175.800 -0.055 0.000 1.122 258 F CA -0.733 57.303 58.000 0.060 0.000 1.080 258 F CB 0.955 39.920 39.000 -0.060 0.000 1.131 258 F HN 0.063 nan 8.300 nan 0.000 0.471 259 V N 8.264 127.798 119.914 -0.633 0.000 2.313 259 V HA 0.347 4.467 4.120 0.000 0.000 0.278 259 V C -2.223 173.375 176.094 -0.826 0.000 1.017 259 V CA -1.967 60.015 62.300 -0.530 0.000 0.823 259 V CB 0.761 32.464 31.823 -0.200 0.000 1.010 259 V HN 0.630 nan 8.190 nan 0.000 0.443 260 P HA 0.141 nan 4.420 nan 0.000 0.269 260 P C -0.280 176.957 177.300 -0.105 0.000 1.209 260 P CA -0.176 62.656 63.100 -0.446 0.000 0.776 260 P CB 0.516 32.150 31.700 -0.111 0.000 0.876 261 D N 1.038 121.488 120.400 0.084 0.000 2.400 261 D HA -0.046 4.595 4.640 0.000 0.000 0.238 261 D C 0.692 177.101 176.300 0.182 0.000 1.157 261 D CA 0.332 54.439 54.000 0.178 0.000 0.889 261 D CB 0.109 41.091 40.800 0.303 0.000 1.199 261 D HN 0.372 nan 8.370 nan 0.000 0.436 262 N N 0.097 118.842 118.700 0.074 0.000 2.353 262 N HA -0.009 4.731 4.740 0.000 0.000 0.248 262 N C 1.139 176.618 175.510 -0.052 0.000 1.240 262 N CA 1.039 54.101 53.050 0.020 0.000 0.862 262 N CB 0.421 38.910 38.487 0.003 0.000 1.086 262 N HN 0.597 nan 8.380 nan 0.000 0.453 263 G N 2.828 111.589 108.800 -0.065 0.000 2.284 263 G HA2 -0.276 3.685 3.960 0.000 0.000 0.230 263 G HA3 -0.276 3.685 3.960 0.000 0.000 0.230 263 G C 0.024 174.817 174.900 -0.178 0.000 1.021 263 G CA -0.240 44.763 45.100 -0.163 0.000 0.619 263 G HN 0.570 nan 8.290 nan 0.000 0.510 264 F N 1.754 121.713 119.950 0.015 0.000 2.410 264 F HA 0.618 5.145 4.527 0.000 0.000 0.348 264 F C 0.711 176.531 175.800 0.033 0.000 1.106 264 F CA -0.206 57.807 58.000 0.021 0.000 1.163 264 F CB 1.457 40.474 39.000 0.029 0.000 1.129 264 F HN -0.018 nan 8.300 nan 0.000 0.516 265 K N 3.720 124.271 120.400 0.253 0.000 2.345 265 K HA 0.412 4.732 4.320 0.000 0.000 0.255 265 K C -0.789 175.911 176.600 0.166 0.000 0.934 265 K CA -1.141 55.257 56.287 0.184 0.000 0.801 265 K CB 1.563 34.130 32.500 0.113 0.000 1.137 265 K HN 0.550 nan 8.250 nan 0.000 0.424 266 M N 5.377 125.105 119.600 0.214 0.000 3.042 266 M HA 0.094 4.574 4.480 0.000 0.000 0.283 266 M C -1.248 175.078 176.300 0.043 0.000 1.473 266 M CA 0.496 55.870 55.300 0.123 0.000 1.583 266 M CB -0.746 32.015 32.600 0.268 0.000 1.221 266 M HN 0.676 nan 8.290 nan 0.000 0.518 267 D N 0.593 120.942 120.400 -0.086 0.000 3.376 267 D HA 0.311 4.951 4.640 0.000 0.000 0.344 267 D C 0.829 176.825 176.300 -0.505 0.000 1.428 267 D CA -0.064 53.829 54.000 -0.179 0.000 0.949 267 D CB -0.329 40.456 40.800 -0.025 0.000 1.451 267 D HN 0.167 nan 8.370 nan 0.000 0.578 268 G N -1.051 107.483 108.800 -0.444 0.000 2.498 268 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 268 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 268 G C 1.206 176.001 174.900 -0.174 0.000 1.119 268 G CA 1.751 46.530 45.100 -0.534 0.000 0.766 268 G HN 0.710 nan 8.290 nan 0.000 0.552 269 T N -1.819 112.689 114.554 -0.077 0.000 3.081 269 T HA 0.539 4.889 4.350 0.000 0.000 0.255 269 T C 1.391 176.150 174.700 0.099 0.000 1.113 269 T CA 0.514 62.643 62.100 0.049 0.000 1.082 269 T CB 0.091 68.986 68.868 0.045 0.000 0.939 269 T HN 0.355 nan 8.240 nan 0.000 0.506 270 A N 3.399 126.262 122.820 0.072 0.000 2.448 270 A HA 0.508 4.828 4.320 0.000 0.000 0.239 270 A C -1.879 175.774 177.584 0.116 0.000 1.080 270 A CA -1.238 50.869 52.037 0.117 0.000 0.779 270 A CB -0.234 18.786 19.000 0.034 0.000 1.026 270 A HN 0.363 nan 8.150 nan 0.000 0.499 271 P HA 0.290 nan 4.420 nan 0.000 0.274 271 P C -0.698 176.278 177.300 -0.541 0.000 1.246 271 P CA -0.050 62.922 63.100 -0.213 0.000 0.795 271 P CB 0.611 32.123 31.700 -0.313 0.000 1.006 272 R N 0.020 120.189 120.500 -0.551 0.000 2.828 272 R HA 0.348 4.688 4.340 0.000 0.000 0.264 272 R C 1.000 177.130 176.300 -0.283 0.000 1.022 272 R CA -0.607 55.061 56.100 -0.718 0.000 1.021 272 R CB 0.394 29.958 30.300 -1.227 0.000 1.163 272 R HN 0.367 nan 8.270 nan 0.000 0.494 273 Y N -0.038 120.195 120.300 -0.112 0.000 2.200 273 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 273 Y C 0.778 176.454 175.900 -0.373 0.000 1.137 273 Y CA 1.149 59.173 58.100 -0.127 0.000 1.163 273 Y CB 0.241 38.590 38.460 -0.184 0.000 0.988 273 Y HN 0.444 nan 8.280 nan 0.000 0.518 274 D N -2.291 117.853 120.400 -0.427 0.000 2.964 274 D HA 0.103 4.743 4.640 0.000 0.000 0.234 274 D C -1.119 174.840 176.300 -0.568 0.000 1.223 274 D CA -0.541 53.157 54.000 -0.504 0.000 0.889 274 D CB 1.008 41.307 40.800 -0.835 0.000 1.609 274 D HN 0.027 nan 8.370 nan 0.000 0.523 275 Y N 1.233 121.320 120.300 -0.356 0.000 2.485 275 Y HA 0.294 4.844 4.550 0.000 0.000 0.260 275 Y C 1.491 177.055 175.900 -0.559 0.000 1.173 275 Y CA -0.115 57.752 58.100 -0.388 0.000 1.252 275 Y CB 1.361 39.655 38.460 -0.276 0.000 1.123 275 Y HN 0.428 nan 8.280 nan 0.000 0.524 276 G N -0.014 108.417 108.800 -0.615 0.000 3.441 276 G HA2 0.208 4.168 3.960 0.000 0.000 0.195 276 G HA3 0.208 4.168 3.960 0.000 0.000 0.195 276 G C -0.838 173.497 174.900 -0.942 0.000 1.633 276 G CA -0.496 43.765 45.100 -1.397 0.000 0.895 276 G HN -0.063 nan 8.290 nan 0.000 0.654 277 K N -0.371 119.687 120.400 -0.570 0.000 2.281 277 K HA 0.581 4.901 4.320 0.000 0.000 0.272 277 K C -2.120 174.448 176.600 -0.053 0.000 1.048 277 K CA -0.664 55.494 56.287 -0.215 0.000 0.898 277 K CB 0.262 32.702 32.500 -0.100 0.000 1.128 277 K HN 0.414 nan 8.250 nan 0.000 0.460 278 Y N 3.915 124.106 120.300 -0.183 0.000 2.294 278 Y HA 0.300 4.851 4.550 0.000 0.000 0.316 278 Y C -2.284 173.631 175.900 0.025 0.000 1.265 278 Y CA -0.791 57.247 58.100 -0.104 0.000 1.149 278 Y CB 0.732 39.128 38.460 -0.105 0.000 1.293 278 Y HN 0.640 nan 8.280 nan 0.000 0.416 279 Y N 3.758 123.863 120.300 -0.325 0.000 2.597 279 Y HA 0.599 5.149 4.550 0.000 0.000 0.340 279 Y C 0.232 176.171 175.900 0.065 0.000 1.097 279 Y CA -0.321 57.720 58.100 -0.098 0.000 1.037 279 Y CB 2.232 40.583 38.460 -0.181 0.000 1.305 279 Y HN 0.958 nan 8.280 nan 0.000 0.463 280 A N 1.601 124.216 122.820 -0.343 0.000 2.872 280 A HA -0.169 4.151 4.320 0.000 0.000 0.273 280 A C 0.192 177.793 177.584 0.028 0.000 1.442 280 A CA 0.939 52.946 52.037 -0.050 0.000 0.801 280 A CB -2.522 16.687 19.000 0.347 0.000 1.031 280 A HN 1.412 nan 8.150 nan 0.000 0.582 281 S N -0.905 114.807 115.700 0.019 0.000 2.576 281 S HA 0.611 5.082 4.470 0.000 0.000 0.276 281 S C -0.215 174.494 174.600 0.182 0.000 1.339 281 S CA 0.403 58.665 58.200 0.105 0.000 1.039 281 S CB 1.741 65.091 63.200 0.250 0.000 0.902 281 S HN 0.939 nan 8.310 nan 0.000 0.516 282 K N 0.645 121.162 120.400 0.195 0.000 2.498 282 K HA 0.483 4.803 4.320 0.000 0.000 0.254 282 K C -0.802 175.943 176.600 0.242 0.000 0.933 282 K CA -0.492 55.928 56.287 0.222 0.000 0.806 282 K CB 2.022 34.636 32.500 0.190 0.000 1.301 282 K HN 0.931 nan 8.250 nan 0.000 0.432 283 T N -0.149 114.516 114.554 0.186 0.000 2.952 283 T HA 0.754 5.104 4.350 0.000 0.000 0.286 283 T C -0.354 174.534 174.700 0.313 0.000 1.024 283 T CA -0.726 61.437 62.100 0.105 0.000 1.029 283 T CB 0.676 69.331 68.868 -0.354 0.000 1.094 283 T HN 0.488 nan 8.240 nan 0.000 0.515 284 F N -0.611 119.392 119.950 0.089 0.000 2.664 284 F HA 0.782 5.309 4.527 0.000 0.000 0.317 284 F C -1.628 174.283 175.800 0.185 0.000 1.108 284 F CA -2.052 56.058 58.000 0.184 0.000 0.957 284 F CB 1.395 40.557 39.000 0.269 0.000 1.365 284 F HN 0.599 nan 8.300 nan 0.000 0.475 285 F N 2.833 122.760 119.950 -0.038 0.000 2.371 285 F HA 0.327 4.854 4.527 0.000 0.000 0.363 285 F C -0.024 175.688 175.800 -0.146 0.000 1.122 285 F CA -0.827 57.083 58.000 -0.150 0.000 1.129 285 F CB 0.287 39.303 39.000 0.028 0.000 1.173 285 F HN 0.592 nan 8.300 nan 0.000 0.489 286 D N 3.780 123.652 120.400 -0.881 0.000 2.435 286 D HA 0.053 4.693 4.640 0.000 0.000 0.230 286 D C 1.053 176.866 176.300 -0.812 0.000 1.215 286 D CA 0.249 53.919 54.000 -0.550 0.000 0.947 286 D CB 0.666 41.254 40.800 -0.353 0.000 1.048 286 D HN 0.532 nan 8.370 nan 0.000 0.512 287 S N 2.422 117.744 115.700 -0.630 0.000 2.447 287 S HA -0.125 4.345 4.470 0.000 0.000 0.233 287 S C 2.013 176.504 174.600 -0.182 0.000 1.006 287 S CA 0.469 58.406 58.200 -0.438 0.000 0.957 287 S CB -0.073 63.151 63.200 0.040 0.000 0.773 287 S HN 0.434 nan 8.310 nan 0.000 0.507 288 A N 2.069 124.814 122.820 -0.125 0.000 1.930 288 A HA 0.074 4.394 4.320 0.000 0.000 0.217 288 A C 2.001 179.547 177.584 -0.064 0.000 1.175 288 A CA 1.196 53.191 52.037 -0.071 0.000 0.627 288 A CB -0.238 18.721 19.000 -0.067 0.000 0.815 288 A HN 0.539 nan 8.150 nan 0.000 0.443 289 K N -1.453 118.893 120.400 -0.090 0.000 2.506 289 K HA 0.187 4.507 4.320 0.000 0.000 0.204 289 K C -0.587 175.937 176.600 -0.128 0.000 1.045 289 K CA -0.205 56.032 56.287 -0.083 0.000 1.074 289 K CB 0.328 32.799 32.500 -0.049 0.000 0.842 289 K HN 0.414 nan 8.250 nan 0.000 0.514 290 N N 2.818 121.398 118.700 -0.200 0.000 2.642 290 N HA -0.218 4.522 4.740 0.000 0.000 0.269 290 N C -1.485 173.939 175.510 -0.144 0.000 1.073 290 N CA 0.885 53.831 53.050 -0.172 0.000 0.748 290 N CB -0.466 38.024 38.487 0.004 0.000 0.894 290 N HN 0.407 nan 8.380 nan 0.000 0.548 291 R N -0.840 119.490 120.500 -0.283 0.000 2.604 291 R HA 0.498 4.838 4.340 0.000 0.000 0.270 291 R C -0.993 175.159 176.300 -0.246 0.000 1.052 291 R CA -1.120 54.874 56.100 -0.176 0.000 0.902 291 R CB 1.406 31.607 30.300 -0.165 0.000 1.233 291 R HN 0.169 nan 8.270 nan 0.000 0.455 292 R N 2.793 123.224 120.500 -0.114 0.000 2.308 292 R HA 0.444 4.784 4.340 0.000 0.000 0.305 292 R C -0.692 175.430 176.300 -0.296 0.000 1.053 292 R CA -0.271 55.701 56.100 -0.213 0.000 0.957 292 R CB 0.812 30.995 30.300 -0.194 0.000 1.022 292 R HN 0.653 nan 8.270 nan 0.000 0.461 293 I N 5.318 125.623 120.570 -0.441 0.000 2.509 293 I HA 0.261 4.431 4.170 0.000 0.000 0.293 293 I C -1.112 174.875 176.117 -0.217 0.000 1.020 293 I CA -1.264 59.824 61.300 -0.353 0.000 1.088 293 I CB 2.006 39.754 38.000 -0.419 0.000 1.267 293 I HN 0.497 nan 8.210 nan 0.000 0.430 294 L N 6.579 127.663 121.223 -0.232 0.000 2.305 294 L HA 0.487 4.827 4.340 0.000 0.000 0.284 294 L C -1.467 175.329 176.870 -0.123 0.000 1.013 294 L CA -0.040 54.702 54.840 -0.163 0.000 0.819 294 L CB 0.954 42.831 42.059 -0.302 0.000 1.227 294 L HN 0.418 nan 8.230 nan 0.000 0.417 295 W N 3.824 125.145 121.300 0.035 0.000 2.449 295 W HA 0.720 5.380 4.660 0.000 0.000 0.331 295 W C 0.451 176.944 176.519 -0.044 0.000 1.119 295 W CA -0.341 57.010 57.345 0.011 0.000 1.240 295 W CB 2.158 31.606 29.460 -0.019 0.000 1.251 295 W HN 0.747 nan 8.180 nan 0.000 0.576 296 G N 1.995 110.900 108.800 0.174 0.000 2.719 296 G HA2 0.373 4.333 3.960 0.000 0.000 0.298 296 G HA3 0.373 4.333 3.960 0.000 0.000 0.298 296 G C -2.528 172.272 174.900 -0.167 0.000 1.433 296 G CA -0.857 44.032 45.100 -0.351 0.000 1.034 296 G HN 0.460 nan 8.290 nan 0.000 0.517 297 W N 3.256 124.359 121.300 -0.328 0.000 2.331 297 W HA 0.659 5.319 4.660 0.000 0.000 0.306 297 W C -0.606 175.826 176.519 -0.145 0.000 1.162 297 W CA -0.851 56.397 57.345 -0.161 0.000 1.232 297 W CB 1.377 30.785 29.460 -0.086 0.000 1.235 297 W HN 0.363 nan 8.180 nan 0.000 0.479 298 T N 8.129 122.516 114.554 -0.279 0.000 2.788 298 T HA 0.144 4.494 4.350 0.000 0.000 0.296 298 T C 0.376 174.813 174.700 -0.440 0.000 1.009 298 T CA -0.693 61.166 62.100 -0.401 0.000 0.949 298 T CB 0.161 68.955 68.868 -0.124 0.000 0.946 298 T HN 0.529 nan 8.240 nan 0.000 0.453 299 N N 2.906 121.177 118.700 -0.715 0.000 2.327 299 N HA 0.132 4.872 4.740 0.000 0.000 0.257 299 N C -0.220 175.238 175.510 -0.088 0.000 1.281 299 N CA -0.523 52.334 53.050 -0.321 0.000 0.942 299 N CB 0.478 38.740 38.487 -0.374 0.000 1.199 299 N HN 0.293 nan 8.380 nan 0.000 0.532 300 E N -0.688 119.518 120.200 0.010 0.000 2.343 300 E HA 0.157 4.508 4.350 0.000 0.000 0.269 300 E C -0.160 176.474 176.600 0.055 0.000 1.047 300 E CA -0.196 56.245 56.400 0.069 0.000 0.874 300 E CB 0.817 30.501 29.700 -0.027 0.000 1.033 300 E HN 0.595 nan 8.360 nan 0.000 0.409 301 S N 0.414 116.220 115.700 0.175 0.000 2.540 301 S HA 0.026 4.496 4.470 0.000 0.000 0.218 301 S C 0.635 175.211 174.600 -0.040 0.000 0.977 301 S CA -0.243 58.030 58.200 0.122 0.000 0.918 301 S CB 0.249 63.568 63.200 0.197 0.000 0.806 301 S HN 0.518 nan 8.310 nan 0.000 0.496 302 S N 1.876 117.338 115.700 -0.396 0.000 2.645 302 S HA 0.517 4.987 4.470 0.000 0.000 0.266 302 S C 0.448 174.851 174.600 -0.327 0.000 1.258 302 S CA -0.718 57.090 58.200 -0.654 0.000 0.990 302 S CB 0.850 63.322 63.200 -1.213 0.000 0.967 302 S HN 0.339 nan 8.310 nan 0.000 0.556 303 S N -0.014 115.521 115.700 -0.275 0.000 2.593 303 S HA 0.140 4.611 4.470 0.000 0.000 0.269 303 S C 1.048 175.559 174.600 -0.148 0.000 1.334 303 S CA -0.313 57.787 58.200 -0.165 0.000 1.015 303 S CB 0.890 64.009 63.200 -0.135 0.000 0.912 303 S HN 1.096 nan 8.310 nan 0.000 0.541 304 V N 1.578 121.440 119.914 -0.087 0.000 2.490 304 V HA -0.148 3.972 4.120 0.000 0.000 0.250 304 V C 2.245 178.295 176.094 -0.073 0.000 1.061 304 V CA 2.428 64.694 62.300 -0.058 0.000 1.064 304 V CB -1.127 30.679 31.823 -0.029 0.000 0.670 304 V HN 0.979 nan 8.190 nan 0.000 0.461 305 E N -0.038 120.114 120.200 -0.081 0.000 2.051 305 E HA -0.204 4.146 4.350 0.000 0.000 0.192 305 E C 1.959 178.500 176.600 -0.098 0.000 0.991 305 E CA 1.747 58.102 56.400 -0.075 0.000 0.799 305 E CB -0.221 29.440 29.700 -0.065 0.000 0.748 305 E HN 0.622 nan 8.360 nan 0.000 0.449 306 D N 0.399 120.715 120.400 -0.142 0.000 2.178 306 D HA -0.125 4.515 4.640 0.000 0.000 0.201 306 D C 1.257 177.418 176.300 -0.231 0.000 0.980 306 D CA 0.935 54.825 54.000 -0.183 0.000 0.842 306 D CB -0.208 40.431 40.800 -0.268 0.000 0.948 306 D HN 0.130 nan 8.370 nan 0.000 0.472 307 D N -0.288 119.973 120.400 -0.232 0.000 2.097 307 D HA -0.081 4.560 4.640 0.000 0.000 0.197 307 D C 2.282 178.490 176.300 -0.154 0.000 0.984 307 D CA 0.409 54.259 54.000 -0.250 0.000 0.826 307 D CB -0.278 40.444 40.800 -0.131 0.000 0.973 307 D HN 0.037 nan 8.370 nan 0.000 0.460 308 V N 0.976 120.840 119.914 -0.084 0.000 2.343 308 V HA -0.211 3.909 4.120 0.000 0.000 0.247 308 V C 2.405 178.475 176.094 -0.041 0.000 1.051 308 V CA 1.744 64.019 62.300 -0.042 0.000 1.036 308 V CB -0.423 31.381 31.823 -0.033 0.000 0.654 308 V HN 0.249 nan 8.190 nan 0.000 0.451 309 E N 0.933 121.099 120.200 -0.057 0.000 2.072 309 E HA -0.263 4.087 4.350 0.000 0.000 0.191 309 E C 2.273 178.862 176.600 -0.018 0.000 0.985 309 E CA 1.564 57.944 56.400 -0.033 0.000 0.801 309 E CB -0.068 29.611 29.700 -0.036 0.000 0.750 309 E HN 0.756 nan 8.360 nan 0.000 0.452 310 K N -0.956 119.401 120.400 -0.072 0.000 2.296 310 K HA 0.013 4.333 4.320 0.000 0.000 0.200 310 K C 1.302 177.948 176.600 0.076 0.000 1.048 310 K CA 1.104 57.373 56.287 -0.029 0.000 0.966 310 K CB 0.245 32.640 32.500 -0.175 0.000 0.754 310 K HN 0.232 nan 8.250 nan 0.000 0.466 311 G N 1.172 109.980 108.800 0.014 0.000 2.175 311 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 311 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 311 G C -0.277 174.783 174.900 0.266 0.000 0.982 311 G CA 0.279 45.464 45.100 0.142 0.000 0.641 311 G HN 0.509 nan 8.290 nan 0.000 0.527 312 W N -1.260 120.095 121.300 0.091 0.000 3.042 312 W HA 0.807 5.467 4.660 0.000 0.000 0.342 312 W C -0.701 175.888 176.519 0.116 0.000 1.240 312 W CA -0.879 56.532 57.345 0.109 0.000 1.166 312 W CB 1.161 30.672 29.460 0.085 0.000 1.469 312 W HN 0.745 nan 8.180 nan 0.000 0.579 313 S N 0.872 116.794 115.700 0.369 0.000 2.605 313 S HA 0.580 5.050 4.470 0.000 0.000 0.279 313 S C -0.554 174.108 174.600 0.102 0.000 1.166 313 S CA 0.568 58.858 58.200 0.151 0.000 0.975 313 S CB 0.334 63.657 63.200 0.205 0.000 1.111 313 S HN 2.037 nan 8.310 nan 0.000 0.465 314 G N 3.483 112.395 108.800 0.188 0.000 3.067 314 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 314 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 314 G C -0.846 174.179 174.900 0.207 0.000 1.119 314 G CA -0.349 44.853 45.100 0.171 0.000 0.790 314 G HN 1.638 nan 8.290 nan 0.000 0.605 315 I N -1.689 119.005 120.570 0.206 0.000 3.145 315 I HA 0.850 5.020 4.170 0.000 0.000 0.313 315 I C -0.348 175.891 176.117 0.204 0.000 1.122 315 I CA -1.448 59.930 61.300 0.130 0.000 0.987 315 I CB 2.195 40.235 38.000 0.067 0.000 1.236 315 I HN 0.463 nan 8.210 nan 0.000 0.453 316 Q N 2.122 122.053 119.800 0.218 0.000 2.235 316 Q HA 0.360 4.700 4.340 0.000 0.000 0.256 316 Q C -0.220 175.973 176.000 0.323 0.000 0.951 316 Q CA -0.505 55.466 55.803 0.279 0.000 0.890 316 Q CB 2.015 30.950 28.738 0.329 0.000 1.279 316 Q HN 0.872 nan 8.270 nan 0.000 0.444 317 T N -1.931 112.800 114.554 0.296 0.000 2.766 317 T HA 0.296 4.646 4.350 0.000 0.000 0.295 317 T C 0.824 175.686 174.700 0.269 0.000 1.024 317 T CA -0.768 61.544 62.100 0.353 0.000 1.018 317 T CB 0.448 69.520 68.868 0.339 0.000 1.002 317 T HN 0.340 nan 8.240 nan 0.000 0.532 318 I N 2.601 123.267 120.570 0.160 0.000 2.683 318 I HA 0.176 4.346 4.170 0.000 0.000 0.286 318 I C -1.953 174.071 176.117 -0.155 0.000 1.175 318 I CA -2.451 58.821 61.300 -0.046 0.000 1.429 318 I CB -0.273 37.674 38.000 -0.089 0.000 1.371 318 I HN 0.530 nan 8.210 nan 0.000 0.569 319 P HA 0.077 nan 4.420 nan 0.000 0.265 319 P C -0.643 176.442 177.300 -0.359 0.000 1.193 319 P CA 0.058 62.753 63.100 -0.675 0.000 0.765 319 P CB 0.334 31.405 31.700 -1.049 0.000 0.823 320 R N 2.067 122.405 120.500 -0.270 0.000 2.599 320 R HA 0.475 4.815 4.340 0.000 0.000 0.295 320 R C -0.266 175.951 176.300 -0.139 0.000 0.963 320 R CA -1.113 54.889 56.100 -0.163 0.000 0.883 320 R CB 1.475 31.732 30.300 -0.072 0.000 1.171 320 R HN 0.348 nan 8.270 nan 0.000 0.450 321 K N 4.020 124.397 120.400 -0.038 0.000 2.382 321 K HA 0.217 4.537 4.320 0.000 0.000 0.275 321 K C -0.186 176.509 176.600 0.159 0.000 1.009 321 K CA -0.255 56.069 56.287 0.062 0.000 0.970 321 K CB 0.476 33.075 32.500 0.165 0.000 0.934 321 K HN 0.728 nan 8.250 nan 0.000 0.479 322 I N 0.838 121.485 120.570 0.129 0.000 2.828 322 I HA 0.783 4.953 4.170 0.000 0.000 0.302 322 I C -1.454 174.822 176.117 0.264 0.000 1.101 322 I CA -0.984 60.330 61.300 0.024 0.000 1.031 322 I CB 1.557 39.455 38.000 -0.169 0.000 1.231 322 I HN 0.942 nan 8.210 nan 0.000 0.427 323 W N 3.440 124.715 121.300 -0.043 0.000 2.989 323 W HA 0.627 5.287 4.660 0.000 0.000 0.344 323 W C -2.520 173.978 176.519 -0.035 0.000 1.233 323 W CA -1.182 56.142 57.345 -0.036 0.000 1.187 323 W CB 0.614 30.045 29.460 -0.049 0.000 1.443 323 W HN 0.561 nan 8.180 nan 0.000 0.573 324 L N 3.618 124.926 121.223 0.141 0.000 2.380 324 L HA 0.144 4.484 4.340 0.000 0.000 0.273 324 L C 0.591 177.467 176.870 0.009 0.000 1.138 324 L CA -0.054 54.798 54.840 0.020 0.000 0.832 324 L CB 0.444 42.528 42.059 0.042 0.000 1.124 324 L HN 0.652 nan 8.230 nan 0.000 0.454 325 D N 4.498 124.854 120.400 -0.074 0.000 2.383 325 D HA 0.049 4.689 4.640 0.000 0.000 0.248 325 D C 0.885 177.070 176.300 -0.192 0.000 1.170 325 D CA -0.402 53.545 54.000 -0.087 0.000 0.977 325 D CB 0.845 41.611 40.800 -0.055 0.000 1.120 325 D HN 0.494 nan 8.370 nan 0.000 0.481 326 R N 0.073 120.399 120.500 -0.289 0.000 2.113 326 R HA -0.185 4.155 4.340 0.000 0.000 0.244 326 R C 2.238 178.498 176.300 -0.066 0.000 1.142 326 R CA 2.247 58.109 56.100 -0.397 0.000 0.953 326 R CB -0.662 29.616 30.300 -0.037 0.000 0.860 326 R HN 0.681 nan 8.270 nan 0.000 0.438 327 S N -0.757 114.949 115.700 0.010 0.000 2.481 327 S HA 0.037 4.507 4.470 0.000 0.000 0.231 327 S C 1.571 176.217 174.600 0.076 0.000 0.996 327 S CA 0.639 58.879 58.200 0.066 0.000 0.942 327 S CB 0.249 63.490 63.200 0.068 0.000 0.768 327 S HN 0.603 nan 8.310 nan 0.000 0.520 328 G N 1.358 110.193 108.800 0.058 0.000 2.168 328 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 328 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 328 G C 0.735 175.735 174.900 0.166 0.000 0.977 328 G CA 0.712 45.869 45.100 0.095 0.000 0.659 328 G HN 0.576 nan 8.290 nan 0.000 0.533 329 K N -0.305 120.198 120.400 0.172 0.000 2.284 329 K HA 0.170 4.490 4.320 0.000 0.000 0.198 329 K C 1.343 178.163 176.600 0.367 0.000 1.048 329 K CA 1.280 57.720 56.287 0.255 0.000 0.987 329 K CB 0.193 32.779 32.500 0.143 0.000 0.800 329 K HN 0.800 nan 8.250 nan 0.000 0.486 330 Q N -0.325 119.632 119.800 0.261 0.000 2.626 330 Q HA 0.442 4.782 4.340 0.000 0.000 0.300 330 Q C -1.049 175.041 176.000 0.151 0.000 0.988 330 Q CA -0.939 55.054 55.803 0.315 0.000 0.761 330 Q CB 1.155 30.062 28.738 0.281 0.000 1.494 330 Q HN -0.114 nan 8.270 nan 0.000 0.439 331 L N 0.809 122.095 121.223 0.105 0.000 2.399 331 L HA 0.516 4.857 4.340 0.000 0.000 0.265 331 L C -0.340 176.412 176.870 -0.198 0.000 1.089 331 L CA -1.187 53.565 54.840 -0.145 0.000 0.802 331 L CB 0.927 42.795 42.059 -0.319 0.000 1.180 331 L HN 0.551 nan 8.230 nan 0.000 0.454 332 I N 1.221 121.475 120.570 -0.526 0.000 2.493 332 I HA 0.421 4.591 4.170 0.000 0.000 0.298 332 I C -0.313 175.339 176.117 -0.775 0.000 0.998 332 I CA -0.531 60.351 61.300 -0.698 0.000 1.137 332 I CB 1.718 39.005 38.000 -1.189 0.000 1.310 332 I HN 0.663 nan 8.210 nan 0.000 0.445 333 Q N 4.807 124.384 119.800 -0.372 0.000 2.397 333 Q HA 0.543 4.883 4.340 0.000 0.000 0.275 333 Q C -1.502 174.573 176.000 0.125 0.000 1.090 333 Q CA -0.737 54.965 55.803 -0.169 0.000 0.809 333 Q CB 3.387 32.110 28.738 -0.026 0.000 1.362 333 Q HN 0.650 nan 8.270 nan 0.000 0.431 334 W N 2.454 123.663 121.300 -0.152 0.000 3.425 334 W HA 0.315 4.975 4.660 0.000 0.000 0.318 334 W C -3.031 173.341 176.519 -0.245 0.000 1.201 334 W CA -1.876 55.335 57.345 -0.223 0.000 1.212 334 W CB 1.883 31.361 29.460 0.030 0.000 1.355 334 W HN 0.438 nan 8.180 nan 0.000 0.515 335 P HA -0.074 nan 4.420 nan 0.000 0.264 335 P C 0.123 177.243 177.300 -0.301 0.000 1.183 335 P CA 0.298 63.076 63.100 -0.537 0.000 0.763 335 P CB 0.409 31.694 31.700 -0.692 0.000 0.807 336 V N 2.254 122.039 119.914 -0.215 0.000 2.720 336 V HA -0.030 4.090 4.120 0.000 0.000 0.307 336 V C 1.522 177.527 176.094 -0.149 0.000 1.071 336 V CA 0.130 62.335 62.300 -0.157 0.000 1.199 336 V CB -0.138 31.562 31.823 -0.204 0.000 0.900 336 V HN 0.484 nan 8.190 nan 0.000 0.494 337 R N 1.922 122.366 120.500 -0.093 0.000 2.241 337 R HA -0.114 4.226 4.340 0.000 0.000 0.224 337 R C 1.817 178.037 176.300 -0.133 0.000 1.101 337 R CA 1.527 57.572 56.100 -0.091 0.000 0.995 337 R CB -0.091 30.175 30.300 -0.056 0.000 0.870 337 R HN 0.882 nan 8.270 nan 0.000 0.463 338 E N 0.510 120.628 120.200 -0.136 0.000 2.204 338 E HA -0.131 4.219 4.350 0.000 0.000 0.195 338 E C 1.841 178.341 176.600 -0.166 0.000 0.990 338 E CA 0.640 56.956 56.400 -0.139 0.000 0.821 338 E CB -0.193 29.427 29.700 -0.133 0.000 0.750 338 E HN 0.026 nan 8.360 nan 0.000 0.477 339 V N 1.054 120.854 119.914 -0.190 0.000 2.469 339 V HA -0.314 3.807 4.120 0.000 0.000 0.251 339 V C 1.521 177.438 176.094 -0.296 0.000 1.064 339 V CA 1.991 64.151 62.300 -0.232 0.000 1.066 339 V CB -0.184 31.491 31.823 -0.246 0.000 0.667 339 V HN 0.294 nan 8.190 nan 0.000 0.461 340 E N -0.517 119.513 120.200 -0.285 0.000 2.268 340 E HA -0.192 4.158 4.350 0.000 0.000 0.195 340 E C 2.277 178.694 176.600 -0.304 0.000 0.995 340 E CA 0.807 57.000 56.400 -0.346 0.000 0.836 340 E CB -0.159 29.342 29.700 -0.331 0.000 0.763 340 E HN 0.596 nan 8.360 nan 0.000 0.491 341 R N 0.383 120.748 120.500 -0.225 0.000 2.200 341 R HA -0.101 4.239 4.340 0.000 0.000 0.234 341 R C 2.066 178.263 176.300 -0.173 0.000 1.127 341 R CA 0.741 56.736 56.100 -0.175 0.000 0.989 341 R CB -0.211 30.009 30.300 -0.133 0.000 0.869 341 R HN 0.212 nan 8.270 nan 0.000 0.459 342 L N 0.328 121.420 121.223 -0.219 0.000 2.313 342 L HA -0.022 4.318 4.340 0.000 0.000 0.214 342 L C 0.704 177.453 176.870 -0.201 0.000 1.119 342 L CA 0.379 55.091 54.840 -0.214 0.000 0.809 342 L CB -0.156 41.712 42.059 -0.318 0.000 0.933 342 L HN 0.029 nan 8.230 nan 0.000 0.449 343 R N 0.646 120.995 120.500 -0.251 0.000 2.502 343 R HA -0.006 4.335 4.340 0.000 0.000 0.292 343 R C 0.515 176.780 176.300 -0.058 0.000 0.998 343 R CA 0.086 56.065 56.100 -0.202 0.000 1.056 343 R CB 0.161 30.157 30.300 -0.505 0.000 0.939 343 R HN -0.055 nan 8.270 nan 0.000 0.411 344 T N 2.104 116.692 114.554 0.058 0.000 2.903 344 T HA -0.001 4.349 4.350 0.000 0.000 0.314 344 T C 1.414 176.189 174.700 0.126 0.000 1.078 344 T CA -0.456 61.691 62.100 0.077 0.000 1.114 344 T CB 0.548 69.468 68.868 0.085 0.000 0.987 344 T HN 0.517 nan 8.240 nan 0.000 0.548 345 K N 2.466 122.912 120.400 0.077 0.000 2.211 345 K HA -0.007 4.313 4.320 0.000 0.000 0.203 345 K C 0.454 177.116 176.600 0.105 0.000 1.050 345 K CA 0.953 57.286 56.287 0.077 0.000 0.945 345 K CB 0.071 32.594 32.500 0.039 0.000 0.732 345 K HN 0.511 nan 8.250 nan 0.000 0.451 346 Q N 1.789 121.644 119.800 0.092 0.000 2.368 346 Q HA 0.261 4.602 4.340 0.000 0.000 0.256 346 Q C -0.788 175.237 176.000 0.043 0.000 0.980 346 Q CA -0.375 55.463 55.803 0.058 0.000 0.887 346 Q CB 1.957 30.711 28.738 0.027 0.000 1.221 346 Q HN -0.056 nan 8.270 nan 0.000 0.458 347 V N 3.165 123.071 119.914 -0.013 0.000 2.567 347 V HA 0.263 4.383 4.120 0.000 0.000 0.289 347 V C -0.283 175.663 176.094 -0.246 0.000 1.049 347 V CA -0.523 61.618 62.300 -0.266 0.000 0.969 347 V CB 1.546 33.095 31.823 -0.456 0.000 0.995 347 V HN 0.566 nan 8.190 nan 0.000 0.471 348 K N 6.254 126.467 120.400 -0.311 0.000 2.267 348 K HA 0.330 4.650 4.320 0.000 0.000 0.282 348 K C -0.285 176.159 176.600 -0.260 0.000 1.078 348 K CA 0.194 56.354 56.287 -0.211 0.000 0.903 348 K CB 0.229 32.639 32.500 -0.151 0.000 1.111 348 K HN 0.795 nan 8.250 nan 0.000 0.475 349 N N 5.344 123.933 118.700 -0.184 0.000 2.362 349 N HA 0.407 5.147 4.740 0.000 0.000 0.298 349 N C -1.312 174.132 175.510 -0.110 0.000 1.048 349 N CA -0.518 52.429 53.050 -0.172 0.000 0.858 349 N CB 0.777 39.179 38.487 -0.141 0.000 1.218 349 N HN 0.450 nan 8.380 nan 0.000 0.488 350 L N 3.208 124.365 121.223 -0.109 0.000 2.386 350 L HA 0.611 4.951 4.340 0.000 0.000 0.271 350 L C -0.334 176.491 176.870 -0.075 0.000 0.993 350 L CA -0.919 53.877 54.840 -0.075 0.000 0.819 350 L CB 2.092 44.110 42.059 -0.068 0.000 1.294 350 L HN 0.561 nan 8.230 nan 0.000 0.414 351 R N 1.398 121.865 120.500 -0.054 0.000 2.740 351 R HA 0.502 4.842 4.340 0.000 0.000 0.273 351 R C -0.893 175.385 176.300 -0.037 0.000 0.998 351 R CA -0.964 55.105 56.100 -0.051 0.000 0.900 351 R CB 1.196 31.470 30.300 -0.044 0.000 1.223 351 R HN 0.616 nan 8.270 nan 0.000 0.466 352 N N 1.309 119.987 118.700 -0.038 0.000 2.714 352 N HA -0.142 4.598 4.740 0.000 0.000 0.253 352 N C -1.128 174.370 175.510 -0.020 0.000 1.024 352 N CA 1.101 54.135 53.050 -0.027 0.000 0.726 352 N CB -0.519 37.956 38.487 -0.021 0.000 0.908 352 N HN 0.591 nan 8.380 nan 0.000 0.542 353 K N 0.280 120.667 120.400 -0.020 0.000 2.156 353 K HA 0.568 4.888 4.320 0.000 0.000 0.254 353 K C 0.221 176.820 176.600 -0.002 0.000 0.950 353 K CA -0.742 55.542 56.287 -0.006 0.000 0.849 353 K CB 2.130 34.630 32.500 -0.000 0.000 1.100 353 K HN -0.073 nan 8.250 nan 0.000 0.434 354 V N 3.735 123.651 119.914 0.004 0.000 2.334 354 V HA 0.276 4.396 4.120 0.000 0.000 0.281 354 V C 0.024 176.125 176.094 0.012 0.000 1.016 354 V CA -0.789 61.511 62.300 -0.000 0.000 0.832 354 V CB 0.944 32.764 31.823 -0.005 0.000 0.999 354 V HN 0.513 nan 8.190 nan 0.000 0.439 355 L N 6.044 127.274 121.223 0.012 0.000 2.312 355 L HA 0.336 4.676 4.340 0.000 0.000 0.287 355 L C 0.533 177.406 176.870 0.004 0.000 1.091 355 L CA -0.398 54.456 54.840 0.023 0.000 0.846 355 L CB 0.166 42.244 42.059 0.032 0.000 1.219 355 L HN 0.590 nan 8.230 nan 0.000 0.439 356 K N 1.428 121.841 120.400 0.022 0.000 2.187 356 K HA 0.129 4.449 4.320 0.000 0.000 0.247 356 K C 0.528 177.150 176.600 0.037 0.000 1.019 356 K CA -0.372 55.928 56.287 0.021 0.000 0.893 356 K CB 0.336 32.853 32.500 0.027 0.000 1.025 356 K HN 0.358 nan 8.250 nan 0.000 0.500 357 S N 0.386 116.108 115.700 0.037 0.000 2.546 357 S HA 0.244 4.714 4.470 0.000 0.000 0.290 357 S C 1.105 175.744 174.600 0.065 0.000 1.290 357 S CA 0.844 59.073 58.200 0.048 0.000 1.069 357 S CB -0.724 62.504 63.200 0.045 0.000 0.846 357 S HN 0.837 nan 8.310 nan 0.000 0.495 358 G N 3.106 111.984 108.800 0.129 0.000 2.148 358 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 358 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 358 G C 0.093 175.111 174.900 0.196 0.000 0.981 358 G CA 0.406 45.580 45.100 0.122 0.000 0.670 358 G HN 1.629 nan 8.290 nan 0.000 0.528 359 S N -0.562 115.271 115.700 0.222 0.000 2.565 359 S HA 0.855 5.325 4.470 0.000 0.000 0.290 359 S C -0.047 174.682 174.600 0.215 0.000 1.150 359 S CA -0.069 58.233 58.200 0.171 0.000 1.058 359 S CB 1.950 65.212 63.200 0.103 0.000 1.032 359 S HN 1.181 nan 8.310 nan 0.000 0.510 360 R N 0.860 121.462 120.500 0.170 0.000 2.686 360 R HA 0.769 5.109 4.340 0.000 0.000 0.283 360 R C -1.931 174.473 176.300 0.174 0.000 0.978 360 R CA -1.083 55.120 56.100 0.170 0.000 0.897 360 R CB 1.066 31.413 30.300 0.079 0.000 1.192 360 R HN 0.506 nan 8.270 nan 0.000 0.457 361 L N 1.642 122.983 121.223 0.197 0.000 2.325 361 L HA 0.394 4.734 4.340 0.000 0.000 0.281 361 L C -0.382 176.559 176.870 0.119 0.000 1.004 361 L CA -0.514 54.409 54.840 0.138 0.000 0.823 361 L CB 1.782 43.891 42.059 0.084 0.000 1.236 361 L HN 0.865 nan 8.230 nan 0.000 0.415 362 E N 3.188 123.377 120.200 -0.019 0.000 2.331 362 E HA 0.387 4.737 4.350 0.000 0.000 0.272 362 E C -1.257 175.003 176.600 -0.566 0.000 1.036 362 E CA -0.602 55.540 56.400 -0.430 0.000 0.864 362 E CB 1.166 30.441 29.700 -0.709 0.000 1.035 362 E HN 0.501 nan 8.360 nan 0.000 0.408 363 V N 5.701 125.311 119.914 -0.507 0.000 2.348 363 V HA 0.184 4.304 4.120 0.000 0.000 0.270 363 V C -0.654 175.223 176.094 -0.362 0.000 1.037 363 V CA -0.388 61.702 62.300 -0.350 0.000 0.872 363 V CB -0.163 31.542 31.823 -0.196 0.000 1.002 363 V HN 0.589 nan 8.190 nan 0.000 0.464 364 Y N 1.749 122.002 120.300 -0.079 0.000 2.354 364 Y HA 0.579 5.129 4.550 0.000 0.000 0.322 364 Y C 1.385 177.248 175.900 -0.061 0.000 1.253 364 Y CA 0.310 58.373 58.100 -0.062 0.000 1.272 364 Y CB 1.522 39.960 38.460 -0.036 0.000 1.255 364 Y HN 0.797 nan 8.280 nan 0.000 0.500 365 G N 0.677 109.561 108.800 0.139 0.000 2.212 365 G HA2 -0.184 3.776 3.960 0.000 0.000 0.255 365 G HA3 -0.184 3.776 3.960 0.000 0.000 0.255 365 G C -0.993 173.914 174.900 0.013 0.000 1.062 365 G CA 0.176 45.309 45.100 0.054 0.000 0.815 365 G HN 0.698 nan 8.290 nan 0.000 0.497 366 V N 0.184 120.097 119.914 -0.001 0.000 2.876 366 V HA 0.830 4.950 4.120 0.000 0.000 0.312 366 V C 0.743 176.828 176.094 -0.015 0.000 1.085 366 V CA 0.182 62.475 62.300 -0.012 0.000 0.945 366 V CB 2.179 33.983 31.823 -0.030 0.000 1.017 366 V HN 1.109 nan 8.190 nan 0.000 0.428 367 T N 3.768 118.323 114.554 0.002 0.000 3.162 367 T HA 0.324 4.674 4.350 0.000 0.000 0.264 367 T C 1.183 175.877 174.700 -0.011 0.000 0.959 367 T CA 0.270 62.371 62.100 0.001 0.000 1.118 367 T CB 0.604 69.489 68.868 0.029 0.000 0.979 367 T HN 1.243 nan 8.240 nan 0.000 0.679 368 A N 2.830 125.626 122.820 -0.040 0.000 2.070 368 A HA 0.236 4.556 4.320 0.000 0.000 0.220 368 A C 2.462 180.031 177.584 -0.026 0.000 1.159 368 A CA 1.156 53.170 52.037 -0.039 0.000 0.656 368 A CB -0.744 18.210 19.000 -0.077 0.000 0.800 368 A HN 1.044 nan 8.150 nan 0.000 0.453 369 A N -1.966 120.822 122.820 -0.053 0.000 2.132 369 A HA 0.208 4.528 4.320 0.000 0.000 0.213 369 A C 1.216 178.613 177.584 -0.312 0.000 1.154 369 A CA 0.832 52.791 52.037 -0.131 0.000 0.753 369 A CB -0.010 18.948 19.000 -0.071 0.000 0.826 369 A HN 0.504 nan 8.150 nan 0.000 0.469 370 Q N -0.324 119.379 119.800 -0.161 0.000 3.090 370 Q HA 0.593 4.933 4.340 0.000 0.000 0.241 370 Q C -1.076 174.993 176.000 0.115 0.000 0.958 370 Q CA -0.183 55.604 55.803 -0.028 0.000 0.715 370 Q CB 0.848 29.577 28.738 -0.016 0.000 1.298 370 Q HN 0.458 nan 8.270 nan 0.000 0.468 371 A N 1.682 124.595 122.820 0.154 0.000 2.609 371 A HA 0.670 4.990 4.320 0.000 0.000 0.291 371 A C -1.887 175.793 177.584 0.159 0.000 1.096 371 A CA -0.688 51.425 52.037 0.125 0.000 0.684 371 A CB 1.993 21.045 19.000 0.086 0.000 1.282 371 A HN 0.479 nan 8.150 nan 0.000 0.412 372 D N 0.038 120.537 120.400 0.164 0.000 2.375 372 D HA 0.528 5.168 4.640 0.000 0.000 0.247 372 D C -1.480 175.010 176.300 0.317 0.000 1.061 372 D CA 0.027 54.148 54.000 0.201 0.000 0.834 372 D CB 1.838 42.696 40.800 0.097 0.000 1.247 372 D HN 0.747 nan 8.370 nan 0.000 0.489 373 V N 3.180 123.245 119.914 0.252 0.000 2.638 373 V HA 0.562 4.682 4.120 0.000 0.000 0.306 373 V C -1.428 174.801 176.094 0.225 0.000 1.052 373 V CA -0.464 61.955 62.300 0.198 0.000 0.885 373 V CB 1.823 33.713 31.823 0.112 0.000 0.999 373 V HN 0.573 nan 8.190 nan 0.000 0.424 374 E N 4.481 124.806 120.200 0.209 0.000 2.244 374 E HA 0.571 4.921 4.350 0.000 0.000 0.260 374 E C -1.560 175.094 176.600 0.089 0.000 0.884 374 E CA -0.361 56.174 56.400 0.225 0.000 0.777 374 E CB 2.471 32.390 29.700 0.365 0.000 1.197 374 E HN 0.573 nan 8.360 nan 0.000 0.416 375 V N 5.031 124.983 119.914 0.062 0.000 2.769 375 V HA 0.531 4.651 4.120 0.000 0.000 0.312 375 V C -1.314 174.699 176.094 -0.136 0.000 1.061 375 V CA -0.656 61.568 62.300 -0.126 0.000 0.931 375 V CB 1.585 33.237 31.823 -0.285 0.000 1.010 375 V HN 0.598 nan 8.190 nan 0.000 0.433 376 L N 6.258 127.334 121.223 -0.245 0.000 2.319 376 L HA 0.569 4.909 4.340 0.000 0.000 0.281 376 L C -1.255 175.454 176.870 -0.269 0.000 1.005 376 L CA -0.280 54.475 54.840 -0.141 0.000 0.828 376 L CB 1.570 43.597 42.059 -0.053 0.000 1.227 376 L HN 0.550 nan 8.230 nan 0.000 0.415 377 F N 2.738 122.741 119.950 0.088 0.000 2.422 377 F HA 0.470 4.997 4.527 0.000 0.000 0.333 377 F C 0.303 176.071 175.800 -0.053 0.000 1.095 377 F CA -0.591 57.424 58.000 0.026 0.000 1.038 377 F CB 1.524 40.620 39.000 0.161 0.000 1.156 377 F HN 0.253 nan 8.300 nan 0.000 0.483 378 K N 3.062 123.501 120.400 0.066 0.000 2.463 378 K HA 0.608 4.928 4.320 0.000 0.000 0.255 378 K C -1.331 175.200 176.600 -0.115 0.000 0.942 378 K CA -0.771 55.500 56.287 -0.026 0.000 0.814 378 K CB 1.432 33.915 32.500 -0.029 0.000 1.122 378 K HN 0.542 nan 8.250 nan 0.000 0.425 379 V N 2.177 121.999 119.914 -0.154 0.000 2.607 379 V HA 0.435 4.555 4.120 0.000 0.000 0.289 379 V C 0.727 176.728 176.094 -0.154 0.000 1.053 379 V CA -0.429 61.747 62.300 -0.207 0.000 0.996 379 V CB 1.607 33.294 31.823 -0.226 0.000 0.995 379 V HN 0.825 nan 8.190 nan 0.000 0.476 380 R N 1.007 121.424 120.500 -0.137 0.000 2.123 380 R HA 0.236 4.576 4.340 0.000 0.000 0.209 380 R C -0.178 176.065 176.300 -0.095 0.000 1.078 380 R CA 0.526 56.568 56.100 -0.097 0.000 1.028 380 R CB 0.186 30.442 30.300 -0.074 0.000 0.939 380 R HN 0.797 nan 8.270 nan 0.000 0.463 381 D N 1.544 121.883 120.400 -0.101 0.000 2.477 381 D HA 0.158 4.798 4.640 0.000 0.000 0.239 381 D C 0.975 177.201 176.300 -0.122 0.000 1.102 381 D CA -0.094 53.856 54.000 -0.083 0.000 0.901 381 D CB 1.652 42.423 40.800 -0.048 0.000 1.026 381 D HN -0.049 nan 8.370 nan 0.000 0.515 382 L N 1.421 122.528 121.223 -0.193 0.000 2.156 382 L HA -0.194 4.146 4.340 0.000 0.000 0.208 382 L C 1.886 178.696 176.870 -0.100 0.000 1.095 382 L CA 1.202 55.840 54.840 -0.337 0.000 0.770 382 L CB 0.180 41.829 42.059 -0.683 0.000 0.914 382 L HN 0.203 nan 8.230 nan 0.000 0.439 383 E N -0.756 119.456 120.200 0.020 0.000 2.268 383 E HA -0.167 4.183 4.350 0.000 0.000 0.195 383 E C 1.605 178.256 176.600 0.084 0.000 0.995 383 E CA 0.626 57.096 56.400 0.118 0.000 0.836 383 E CB -0.281 29.472 29.700 0.089 0.000 0.763 383 E HN 0.126 nan 8.360 nan 0.000 0.491 384 K N 0.780 121.203 120.400 0.037 0.000 2.555 384 K HA 0.196 4.516 4.320 0.000 0.000 0.193 384 K C 0.480 177.113 176.600 0.055 0.000 1.032 384 K CA 0.539 56.845 56.287 0.032 0.000 1.004 384 K CB -0.232 32.273 32.500 0.009 0.000 0.804 384 K HN 0.237 nan 8.250 nan 0.000 0.496 385 A N 2.100 124.972 122.820 0.087 0.000 2.498 385 A HA 0.033 4.353 4.320 0.000 0.000 0.239 385 A C -0.160 177.511 177.584 0.145 0.000 1.068 385 A CA -0.203 51.904 52.037 0.116 0.000 0.766 385 A CB 0.214 19.329 19.000 0.191 0.000 1.003 385 A HN 0.115 nan 8.150 nan 0.000 0.497 386 D N 0.957 121.446 120.400 0.148 0.000 2.372 386 D HA 0.272 4.912 4.640 0.000 0.000 0.243 386 D C 0.123 176.556 176.300 0.222 0.000 1.121 386 D CA -0.008 54.100 54.000 0.180 0.000 0.898 386 D CB 1.008 41.951 40.800 0.238 0.000 1.202 386 D HN 0.189 nan 8.370 nan 0.000 0.428 387 V N 2.776 122.757 119.914 0.112 0.000 2.521 387 V HA 0.033 4.153 4.120 0.000 0.000 0.286 387 V C 0.925 177.007 176.094 -0.020 0.000 1.034 387 V CA -0.298 62.025 62.300 0.040 0.000 1.045 387 V CB 0.758 32.562 31.823 -0.030 0.000 0.974 387 V HN 0.412 nan 8.190 nan 0.000 0.480 388 I N 3.858 124.379 120.570 -0.081 0.000 2.575 388 I HA 0.223 4.393 4.170 0.000 0.000 0.285 388 I C 0.763 176.601 176.117 -0.465 0.000 1.085 388 I CA -0.415 60.656 61.300 -0.382 0.000 1.403 388 I CB 0.720 38.466 38.000 -0.425 0.000 1.409 388 I HN 0.606 nan 8.210 nan 0.000 0.557 389 E N 8.150 127.846 120.200 -0.840 0.000 2.376 389 E HA 0.071 4.421 4.350 0.000 0.000 0.266 389 E C -1.772 174.582 176.600 -0.410 0.000 1.009 389 E CA -1.429 54.528 56.400 -0.739 0.000 0.902 389 E CB 0.780 29.709 29.700 -1.286 0.000 0.972 389 E HN 0.433 nan 8.360 nan 0.000 0.439 390 P HA -0.156 nan 4.420 nan 0.000 0.219 390 P C 1.222 178.506 177.300 -0.026 0.000 1.146 390 P CA 1.246 64.279 63.100 -0.111 0.000 0.808 390 P CB 0.225 31.874 31.700 -0.084 0.000 0.779 391 S N -3.237 112.474 115.700 0.018 0.000 2.481 391 S HA -0.095 4.375 4.470 0.000 0.000 0.231 391 S C 0.542 175.320 174.600 0.296 0.000 0.996 391 S CA 0.069 58.354 58.200 0.142 0.000 0.942 391 S CB -1.022 62.279 63.200 0.168 0.000 0.768 391 S HN 0.076 nan 8.310 nan 0.000 0.520 392 W N 4.228 125.512 121.300 -0.028 0.000 1.828 392 W HA 0.380 5.040 4.660 0.000 0.000 0.470 392 W C 1.428 177.985 176.519 0.063 0.000 0.786 392 W CA -0.592 56.751 57.345 -0.005 0.000 1.816 392 W CB -1.197 28.220 29.460 -0.070 0.000 1.798 392 W HN 0.476 nan 8.180 nan 0.000 0.252 393 T N -3.578 111.132 114.554 0.259 0.000 3.037 393 T HA -0.030 4.320 4.350 0.000 0.000 0.251 393 T C 0.297 175.179 174.700 0.304 0.000 1.079 393 T CA 0.119 62.366 62.100 0.245 0.000 1.067 393 T CB 0.267 69.221 68.868 0.144 0.000 0.948 393 T HN 0.034 nan 8.240 nan 0.000 0.496 394 D N 3.188 123.690 120.400 0.170 0.000 2.396 394 D HA 0.260 4.900 4.640 0.000 0.000 0.225 394 D C -1.487 174.759 176.300 -0.090 0.000 1.121 394 D CA -2.560 51.471 54.000 0.051 0.000 0.853 394 D CB 1.996 42.803 40.800 0.012 0.000 1.043 394 D HN 0.047 nan 8.370 nan 0.000 0.500 395 P HA -0.173 nan 4.420 nan 0.000 0.218 395 P C 1.322 178.418 177.300 -0.340 0.000 1.149 395 P CA 0.921 63.632 63.100 -0.647 0.000 0.817 395 P CB 0.460 31.444 31.700 -1.193 0.000 0.785 396 Q N 0.101 119.771 119.800 -0.216 0.000 2.046 396 Q HA -0.107 4.234 4.340 0.000 0.000 0.200 396 Q C 2.320 178.248 176.000 -0.120 0.000 0.975 396 Q CA 1.292 57.020 55.803 -0.125 0.000 0.836 396 Q CB -0.633 28.081 28.738 -0.040 0.000 0.896 396 Q HN 0.173 nan 8.270 nan 0.000 0.428 397 L N 0.335 121.485 121.223 -0.122 0.000 2.141 397 L HA -0.166 4.174 4.340 0.000 0.000 0.209 397 L C 2.326 179.067 176.870 -0.214 0.000 1.094 397 L CA 0.664 55.419 54.840 -0.141 0.000 0.763 397 L CB -0.316 41.664 42.059 -0.130 0.000 0.908 397 L HN 0.344 nan 8.230 nan 0.000 0.437 398 I N -0.779 119.645 120.570 -0.242 0.000 2.142 398 I HA -0.341 3.829 4.170 0.000 0.000 0.240 398 I C 2.635 178.671 176.117 -0.135 0.000 1.078 398 I CA 1.295 62.426 61.300 -0.280 0.000 1.343 398 I CB -0.462 37.442 38.000 -0.161 0.000 1.046 398 I HN 0.355 nan 8.210 nan 0.000 0.405 399 c N 0.157 118.700 118.600 -0.094 0.000 2.413 399 c HA -0.139 4.431 4.570 0.000 0.000 0.277 399 c C 3.164 177.237 174.090 -0.028 0.000 1.265 399 c CA 1.172 57.480 56.329 -0.035 0.000 1.752 399 c CB -1.070 41.375 42.510 -0.108 0.000 1.998 399 c HN 0.498 nan 8.230 nan 0.000 0.489 400 S N 0.366 116.020 115.700 -0.077 0.000 2.383 400 S HA -0.135 4.335 4.470 0.000 0.000 0.227 400 S C 1.806 176.368 174.600 -0.064 0.000 1.026 400 S CA 1.311 59.467 58.200 -0.073 0.000 0.981 400 S CB -0.140 63.008 63.200 -0.086 0.000 0.818 400 S HN 0.690 nan 8.310 nan 0.000 0.472 401 K N -0.030 120.314 120.400 -0.093 0.000 2.334 401 K HA 0.290 4.610 4.320 0.000 0.000 0.195 401 K C 0.291 176.863 176.600 -0.046 0.000 1.045 401 K CA 0.381 56.613 56.287 -0.091 0.000 1.004 401 K CB 0.217 32.618 32.500 -0.165 0.000 0.837 401 K HN 0.250 nan 8.250 nan 0.000 0.510 402 M N 3.176 122.765 119.600 -0.018 0.000 2.628 402 M HA 0.129 4.609 4.480 0.000 0.000 0.327 402 M C -0.785 175.578 176.300 0.106 0.000 1.223 402 M CA -0.762 54.579 55.300 0.068 0.000 1.221 402 M CB 0.397 33.081 32.600 0.141 0.000 1.202 402 M HN 0.110 nan 8.290 nan 0.000 0.473 403 N N 0.604 119.346 118.700 0.071 0.000 2.317 403 N HA 0.080 4.820 4.740 0.000 0.000 0.245 403 N C 1.068 176.606 175.510 0.047 0.000 1.294 403 N CA -0.594 52.503 53.050 0.079 0.000 0.924 403 N CB 0.337 38.850 38.487 0.043 0.000 1.186 403 N HN 0.290 nan 8.380 nan 0.000 0.495 404 V N -3.139 116.786 119.914 0.019 0.000 2.688 404 V HA -0.194 3.926 4.120 0.000 0.000 0.256 404 V C 1.768 177.909 176.094 0.077 0.000 1.084 404 V CA 1.967 64.237 62.300 -0.050 0.000 1.103 404 V CB -1.543 30.251 31.823 -0.049 0.000 0.688 404 V HN 0.802 nan 8.190 nan 0.000 0.480 405 S N -0.463 115.258 115.700 0.036 0.000 2.562 405 S HA 0.170 4.640 4.470 0.000 0.000 0.221 405 S C 0.694 175.279 174.600 -0.025 0.000 0.975 405 S CA 0.294 58.480 58.200 -0.022 0.000 0.918 405 S CB -0.476 62.702 63.200 -0.038 0.000 0.772 405 S HN 0.437 nan 8.310 nan 0.000 0.531 406 V N 3.161 123.081 119.914 0.009 0.000 2.368 406 V HA 0.288 4.408 4.120 0.000 0.000 0.266 406 V C 0.152 176.253 176.094 0.012 0.000 1.045 406 V CA -0.660 61.657 62.300 0.028 0.000 0.899 406 V CB 0.666 32.533 31.823 0.075 0.000 1.006 406 V HN 0.346 nan 8.190 nan 0.000 0.470 407 K N 3.450 123.820 120.400 -0.051 0.000 2.237 407 K HA 0.557 4.877 4.320 0.000 0.000 0.270 407 K C 0.295 176.893 176.600 -0.002 0.000 1.015 407 K CA -0.159 56.019 56.287 -0.181 0.000 0.949 407 K CB 1.133 33.249 32.500 -0.640 0.000 0.976 407 K HN 0.834 nan 8.250 nan 0.000 0.472 408 S N -0.275 115.439 115.700 0.023 0.000 2.704 408 S HA 0.447 4.917 4.470 0.000 0.000 0.296 408 S C 1.082 175.832 174.600 0.250 0.000 1.138 408 S CA -0.645 57.668 58.200 0.189 0.000 0.875 408 S CB 1.294 64.557 63.200 0.105 0.000 1.151 408 S HN 0.635 nan 8.310 nan 0.000 0.500 409 G N 0.284 109.232 108.800 0.246 0.000 2.587 409 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 409 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 409 G C 0.069 175.041 174.900 0.121 0.000 1.240 409 G CA 0.754 45.977 45.100 0.204 0.000 0.794 409 G HN 0.516 nan 8.290 nan 0.000 0.580 410 L N 1.460 122.713 121.223 0.049 0.000 2.265 410 L HA 0.630 4.970 4.340 0.000 0.000 0.289 410 L C 0.729 177.661 176.870 0.103 0.000 1.033 410 L CA 0.596 55.481 54.840 0.075 0.000 0.814 410 L CB -0.222 41.869 42.059 0.053 0.000 1.203 410 L HN 0.740 nan 8.230 nan 0.000 0.423 411 G N 5.460 114.385 108.800 0.208 0.000 2.629 411 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 411 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 411 G C -3.175 171.713 174.900 -0.020 0.000 1.232 411 G CA -1.128 44.024 45.100 0.086 0.000 0.803 411 G HN 0.352 nan 8.290 nan 0.000 0.638 412 P HA 0.584 nan 4.420 nan 0.000 0.282 412 P C -0.597 176.428 177.300 -0.458 0.000 1.262 412 P CA -0.165 62.729 63.100 -0.343 0.000 0.773 412 P CB 0.319 31.568 31.700 -0.752 0.000 0.879 413 F N 0.901 120.492 119.950 -0.598 0.000 2.578 413 F HA 0.909 5.436 4.527 0.000 0.000 0.311 413 F C 0.176 175.401 175.800 -0.959 0.000 1.094 413 F CA -0.675 56.714 58.000 -1.019 0.000 0.923 413 F CB 1.700 40.252 39.000 -0.748 0.000 1.230 413 F HN 0.652 nan 8.300 nan 0.000 0.450 414 G N 2.151 110.380 108.800 -0.951 0.000 2.566 414 G HA2 0.335 4.295 3.960 0.000 0.000 0.138 414 G HA3 0.335 4.295 3.960 0.000 0.000 0.138 414 G C -2.211 172.781 174.900 0.154 0.000 1.133 414 G CA -0.799 44.124 45.100 -0.296 0.000 1.037 414 G HN 0.790 nan 8.290 nan 0.000 0.491 415 L N 0.420 121.858 121.223 0.358 0.000 2.354 415 L HA 0.721 5.061 4.340 0.000 0.000 0.269 415 L C -0.383 176.741 176.870 0.423 0.000 1.005 415 L CA -0.709 54.379 54.840 0.412 0.000 0.819 415 L CB 2.257 44.483 42.059 0.279 0.000 1.311 415 L HN 0.421 nan 8.230 nan 0.000 0.423 416 M N 3.889 123.690 119.600 0.336 0.000 2.023 416 M HA 0.359 4.839 4.480 0.000 0.000 0.325 416 M C -0.593 175.867 176.300 0.266 0.000 0.963 416 M CA -0.717 54.711 55.300 0.214 0.000 0.928 416 M CB 1.546 34.155 32.600 0.015 0.000 1.429 416 M HN 0.391 nan 8.290 nan 0.000 0.404 417 V N 1.849 121.889 119.914 0.210 0.000 2.713 417 V HA 0.593 4.713 4.120 0.000 0.000 0.307 417 V C 0.572 176.763 176.094 0.162 0.000 1.052 417 V CA -0.939 61.460 62.300 0.166 0.000 0.967 417 V CB 1.561 33.458 31.823 0.123 0.000 1.019 417 V HN 0.933 nan 8.190 nan 0.000 0.459 418 L N 0.616 121.920 121.223 0.135 0.000 3.660 418 L HA -0.160 4.180 4.340 0.000 0.000 0.440 418 L C 0.623 177.609 176.870 0.193 0.000 1.262 418 L CA 0.775 55.694 54.840 0.131 0.000 0.837 418 L CB -1.653 40.459 42.059 0.088 0.000 1.689 418 L HN 1.163 nan 8.230 nan 0.000 0.890 419 A N -0.025 122.957 122.820 0.271 0.000 2.303 419 A HA 0.775 5.095 4.320 0.000 0.000 0.317 419 A C 0.665 178.475 177.584 0.378 0.000 1.149 419 A CA 0.288 52.542 52.037 0.361 0.000 0.822 419 A CB 1.021 20.323 19.000 0.504 0.000 1.131 419 A HN 0.468 nan 8.150 nan 0.000 0.493 420 S N 1.004 116.894 115.700 0.316 0.000 2.669 420 S HA 0.270 4.740 4.470 0.000 0.000 0.270 420 S C 1.098 175.828 174.600 0.218 0.000 1.225 420 S CA -0.162 58.214 58.200 0.293 0.000 0.991 420 S CB 1.085 64.400 63.200 0.191 0.000 0.987 420 S HN 0.787 nan 8.310 nan 0.000 0.552 421 K N 0.805 121.268 120.400 0.105 0.000 2.044 421 K HA -0.138 4.182 4.320 0.000 0.000 0.210 421 K C 0.466 177.025 176.600 -0.068 0.000 1.049 421 K CA 1.580 57.739 56.287 -0.213 0.000 0.927 421 K CB -0.367 32.105 32.500 -0.046 0.000 0.713 421 K HN 0.652 nan 8.250 nan 0.000 0.443 422 N N 0.776 119.473 118.700 -0.005 0.000 2.251 422 N HA 0.073 4.813 4.740 0.000 0.000 0.217 422 N C -0.157 175.334 175.510 -0.032 0.000 1.124 422 N CA 0.101 53.136 53.050 -0.024 0.000 0.843 422 N CB 0.429 38.916 38.487 0.001 0.000 1.024 422 N HN 0.171 nan 8.380 nan 0.000 0.501 423 L N 0.347 121.562 121.223 -0.014 0.000 3.737 423 L HA -0.283 4.057 4.340 0.000 0.000 0.418 423 L C 0.973 177.957 176.870 0.189 0.000 1.216 423 L CA 0.281 55.146 54.840 0.042 0.000 0.915 423 L CB -1.304 40.601 42.059 -0.257 0.000 1.834 423 L HN 0.104 nan 8.230 nan 0.000 0.943 424 E N 0.027 120.305 120.200 0.130 0.000 2.047 424 E HA -0.044 4.306 4.350 0.000 0.000 0.191 424 E C 0.571 177.222 176.600 0.086 0.000 0.987 424 E CA 1.380 57.838 56.400 0.097 0.000 0.799 424 E CB 0.115 29.854 29.700 0.066 0.000 0.752 424 E HN 0.611 nan 8.360 nan 0.000 0.449 425 E N -0.849 119.423 120.200 0.119 0.000 2.227 425 E HA 0.483 4.833 4.350 0.000 0.000 0.268 425 E C -1.199 175.509 176.600 0.180 0.000 0.907 425 E CA -0.821 55.603 56.400 0.040 0.000 0.786 425 E CB 1.739 31.475 29.700 0.060 0.000 1.191 425 E HN 0.062 nan 8.360 nan 0.000 0.411 426 Y N -2.395 117.912 120.300 0.011 0.000 2.732 426 Y HA 0.430 4.980 4.550 0.000 0.000 0.342 426 Y C -1.271 174.626 175.900 -0.005 0.000 1.203 426 Y CA -1.166 56.942 58.100 0.014 0.000 1.092 426 Y CB 1.013 39.456 38.460 -0.028 0.000 1.345 426 Y HN 0.206 nan 8.280 nan 0.000 0.458 427 T N 2.080 116.742 114.554 0.180 0.000 2.809 427 T HA 0.522 4.872 4.350 0.000 0.000 0.284 427 T C -0.891 173.916 174.700 0.178 0.000 0.992 427 T CA -0.809 61.350 62.100 0.098 0.000 0.957 427 T CB 1.166 70.062 68.868 0.047 0.000 0.942 427 T HN 0.640 nan 8.240 nan 0.000 0.439 428 S N 2.562 118.376 115.700 0.190 0.000 2.452 428 S HA 0.445 4.915 4.470 0.000 0.000 0.284 428 S C 0.017 174.761 174.600 0.240 0.000 1.171 428 S CA -0.707 57.650 58.200 0.262 0.000 1.064 428 S CB 0.721 64.109 63.200 0.315 0.000 0.967 428 S HN 0.514 nan 8.310 nan 0.000 0.484 429 V N 5.913 125.959 119.914 0.221 0.000 2.304 429 V HA 0.494 4.615 4.120 0.000 0.000 0.278 429 V C -0.753 175.325 176.094 -0.027 0.000 1.018 429 V CA -0.631 61.676 62.300 0.011 0.000 0.814 429 V CB -0.396 31.422 31.823 -0.008 0.000 1.021 429 V HN 0.883 nan 8.190 nan 0.000 0.440 430 Y N 2.756 122.893 120.300 -0.272 0.000 2.677 430 Y HA 0.890 5.440 4.550 0.000 0.000 0.334 430 Y C -1.592 173.862 175.900 -0.743 0.000 1.154 430 Y CA -2.109 55.696 58.100 -0.491 0.000 1.070 430 Y CB 1.356 39.662 38.460 -0.256 0.000 1.294 430 Y HN 0.262 nan 8.280 nan 0.000 0.475 431 F N 0.841 120.531 119.950 -0.433 0.000 2.522 431 F HA 0.759 5.286 4.527 0.000 0.000 0.324 431 F C -0.014 175.534 175.800 -0.421 0.000 1.077 431 F CA -0.986 56.693 58.000 -0.534 0.000 0.944 431 F CB 2.178 40.673 39.000 -0.842 0.000 1.175 431 F HN 0.347 nan 8.300 nan 0.000 0.468 432 R N 2.369 122.878 120.500 0.015 0.000 2.670 432 R HA 0.662 5.003 4.340 0.000 0.000 0.289 432 R C -1.452 174.778 176.300 -0.117 0.000 0.965 432 R CA -0.917 55.122 56.100 -0.101 0.000 0.899 432 R CB 2.201 32.448 30.300 -0.089 0.000 1.173 432 R HN 0.399 nan 8.270 nan 0.000 0.456 433 I N 3.667 124.111 120.570 -0.210 0.000 2.389 433 I HA 0.366 4.536 4.170 0.000 0.000 0.288 433 I C -0.510 175.466 176.117 -0.234 0.000 0.999 433 I CA -0.532 60.712 61.300 -0.095 0.000 1.129 433 I CB 0.937 38.924 38.000 -0.021 0.000 1.288 433 I HN 0.467 nan 8.210 nan 0.000 0.444 434 F N 3.990 124.067 119.950 0.211 0.000 2.541 434 F HA 0.488 5.016 4.527 0.000 0.000 0.331 434 F C 0.690 176.640 175.800 0.250 0.000 1.057 434 F CA -0.932 57.185 58.000 0.196 0.000 0.975 434 F CB 1.401 40.492 39.000 0.152 0.000 1.246 434 F HN 0.247 nan 8.300 nan 0.000 0.484 435 K N 0.771 121.390 120.400 0.364 0.000 2.227 435 K HA 0.525 4.845 4.320 0.000 0.000 0.280 435 K C 0.613 177.215 176.600 0.002 0.000 1.041 435 K CA -0.146 56.202 56.287 0.101 0.000 0.905 435 K CB 1.453 33.976 32.500 0.038 0.000 1.068 435 K HN 0.804 nan 8.250 nan 0.000 0.470 436 A N 4.708 127.460 122.820 -0.113 0.000 1.908 436 A HA -0.115 4.205 4.320 0.000 0.000 0.218 436 A C 0.937 178.456 177.584 -0.108 0.000 1.181 436 A CA 1.339 53.316 52.037 -0.101 0.000 0.627 436 A CB 0.027 18.953 19.000 -0.123 0.000 0.818 436 A HN 0.696 nan 8.150 nan 0.000 0.445 437 R N -0.917 119.511 120.500 -0.120 0.000 2.680 437 R HA 0.229 4.569 4.340 0.000 0.000 0.269 437 R C -1.278 174.968 176.300 -0.090 0.000 1.026 437 R CA -0.585 55.455 56.100 -0.099 0.000 0.889 437 R CB 0.790 31.036 30.300 -0.091 0.000 1.241 437 R HN 0.462 nan 8.270 nan 0.000 0.463 438 Q N 1.864 121.623 119.800 -0.070 0.000 2.269 438 Q HA -0.073 4.267 4.340 0.000 0.000 0.300 438 Q C -0.442 175.527 176.000 -0.051 0.000 1.070 438 Q CA 1.253 57.024 55.803 -0.053 0.000 0.957 438 Q CB -0.030 28.681 28.738 -0.044 0.000 1.131 438 Q HN 0.704 nan 8.270 nan 0.000 0.377 439 N N 1.148 119.823 118.700 -0.043 0.000 2.725 439 N HA -0.229 4.511 4.740 0.000 0.000 0.249 439 N C -1.112 174.363 175.510 -0.058 0.000 1.103 439 N CA 0.663 53.691 53.050 -0.036 0.000 0.707 439 N CB -0.556 37.917 38.487 -0.023 0.000 1.043 439 N HN 0.447 nan 8.380 nan 0.000 0.553 440 S N -0.774 114.861 115.700 -0.108 0.000 2.672 440 S HA 0.418 4.888 4.470 0.000 0.000 0.276 440 S C 0.868 175.339 174.600 -0.215 0.000 1.207 440 S CA -0.546 57.565 58.200 -0.149 0.000 1.002 440 S CB 1.441 64.533 63.200 -0.181 0.000 0.998 440 S HN 0.340 nan 8.310 nan 0.000 0.542 441 N N 0.965 119.568 118.700 -0.161 0.000 2.236 441 N HA 0.190 4.931 4.740 0.000 0.000 0.196 441 N C -0.537 174.877 175.510 -0.159 0.000 1.114 441 N CA 0.200 53.197 53.050 -0.089 0.000 0.859 441 N CB 0.142 38.654 38.487 0.042 0.000 0.982 441 N HN 0.476 nan 8.380 nan 0.000 0.493 442 K N 0.024 120.263 120.400 -0.268 0.000 2.144 442 K HA 0.253 4.573 4.320 0.000 0.000 0.270 442 K C -1.117 175.234 176.600 -0.414 0.000 1.005 442 K CA -0.202 55.978 56.287 -0.178 0.000 0.932 442 K CB 0.973 33.413 32.500 -0.100 0.000 1.021 442 K HN 0.011 nan 8.250 nan 0.000 0.462 443 Y N -0.343 119.995 120.300 0.063 0.000 2.512 443 Y HA 0.346 4.896 4.550 0.000 0.000 0.348 443 Y C -0.541 175.400 175.900 0.068 0.000 0.990 443 Y CA -1.151 56.990 58.100 0.069 0.000 1.033 443 Y CB 1.802 40.298 38.460 0.061 0.000 1.259 443 Y HN 0.128 nan 8.280 nan 0.000 0.461 444 V N 3.446 123.525 119.914 0.274 0.000 2.384 444 V HA 0.438 4.558 4.120 0.000 0.000 0.287 444 V C -0.723 175.572 176.094 0.336 0.000 1.020 444 V CA -0.877 61.551 62.300 0.212 0.000 0.850 444 V CB 1.386 33.275 31.823 0.109 0.000 0.987 444 V HN 0.523 nan 8.190 nan 0.000 0.436 445 V N 6.432 126.519 119.914 0.288 0.000 2.311 445 V HA 0.380 4.500 4.120 0.000 0.000 0.275 445 V C -0.209 176.118 176.094 0.388 0.000 1.022 445 V CA -0.466 61.994 62.300 0.267 0.000 0.830 445 V CB 1.381 33.276 31.823 0.119 0.000 1.012 445 V HN 0.667 nan 8.190 nan 0.000 0.452 446 L N 5.994 127.467 121.223 0.416 0.000 2.312 446 L HA 0.628 4.968 4.340 0.000 0.000 0.281 446 L C -0.275 176.685 176.870 0.150 0.000 1.070 446 L CA 0.085 55.109 54.840 0.307 0.000 0.805 446 L CB 1.294 43.580 42.059 0.378 0.000 1.174 446 L HN 0.743 nan 8.230 nan 0.000 0.434 447 M N 5.480 125.056 119.600 -0.041 0.000 2.181 447 M HA 0.451 4.931 4.480 0.000 0.000 0.323 447 M C -1.709 174.350 176.300 -0.401 0.000 1.004 447 M CA -0.309 54.838 55.300 -0.254 0.000 0.941 447 M CB 0.984 33.488 32.600 -0.160 0.000 1.579 447 M HN 0.691 nan 8.290 nan 0.000 0.427 448 c N 2.207 120.409 118.600 -0.664 0.000 2.417 448 c HA 0.635 5.205 4.570 0.000 0.000 0.324 448 c C 0.185 173.964 174.090 -0.518 0.000 1.240 448 c CA -0.728 55.214 56.329 -0.645 0.000 1.632 448 c CB 1.493 43.413 42.510 -0.983 0.000 2.241 448 c HN 0.835 nan 8.230 nan 0.000 0.499 449 S N 2.049 117.599 115.700 -0.251 0.000 2.532 449 S HA 0.294 4.764 4.470 0.000 0.000 0.318 449 S C -0.947 173.587 174.600 -0.110 0.000 1.083 449 S CA -0.195 57.931 58.200 -0.123 0.000 1.131 449 S CB -0.015 63.186 63.200 0.002 0.000 0.973 449 S HN 0.818 nan 8.310 nan 0.000 0.468 450 D N 3.794 124.157 120.400 -0.061 0.000 2.392 450 D HA 0.235 4.875 4.640 0.000 0.000 0.228 450 D C 0.122 176.379 176.300 -0.070 0.000 1.074 450 D CA -0.354 53.619 54.000 -0.044 0.000 0.838 450 D CB 1.173 42.040 40.800 0.111 0.000 1.067 450 D HN 0.628 nan 8.370 nan 0.000 0.511 451 Q N 2.181 121.892 119.800 -0.148 0.000 2.182 451 Q HA 0.080 4.420 4.340 0.000 0.000 0.270 451 Q C 0.975 176.876 176.000 -0.165 0.000 0.861 451 Q CA -0.222 55.491 55.803 -0.150 0.000 1.098 451 Q CB 0.058 28.706 28.738 -0.149 0.000 1.188 451 Q HN 0.376 nan 8.270 nan 0.000 0.464 452 S N 0.646 116.249 115.700 -0.161 0.000 2.428 452 S HA -0.005 4.465 4.470 0.000 0.000 0.230 452 S C 1.444 175.933 174.600 -0.185 0.000 1.014 452 S CA 0.368 58.477 58.200 -0.151 0.000 0.957 452 S CB -0.035 63.095 63.200 -0.117 0.000 0.784 452 S HN 0.353 nan 8.310 nan 0.000 0.499 453 R N 0.969 121.296 120.500 -0.289 0.000 2.662 453 R HA 0.277 4.617 4.340 0.000 0.000 0.396 453 R C 1.330 177.404 176.300 -0.377 0.000 1.096 453 R CA 0.537 56.407 56.100 -0.384 0.000 1.081 453 R CB 0.440 30.360 30.300 -0.633 0.000 1.382 453 R HN 0.624 nan 8.270 nan 0.000 0.580 454 S N -1.022 114.538 115.700 -0.234 0.000 2.428 454 S HA 0.013 4.483 4.470 0.000 0.000 0.230 454 S C 0.942 175.501 174.600 -0.069 0.000 1.014 454 S CA 0.208 58.323 58.200 -0.143 0.000 0.957 454 S CB 0.336 63.473 63.200 -0.105 0.000 0.784 454 S HN 0.071 nan 8.310 nan 0.000 0.499 455 S N -0.784 114.879 115.700 -0.062 0.000 2.540 455 S HA 0.589 5.059 4.470 0.000 0.000 0.275 455 S C 0.230 174.817 174.600 -0.022 0.000 1.123 455 S CA -0.839 57.356 58.200 -0.009 0.000 0.907 455 S CB 1.218 64.431 63.200 0.021 0.000 1.081 455 S HN 0.315 nan 8.310 nan 0.000 0.476 456 L N 2.358 123.583 121.223 0.003 0.000 2.376 456 L HA 0.179 4.519 4.340 0.000 0.000 0.219 456 L C 1.273 178.140 176.870 -0.004 0.000 1.133 456 L CA 0.698 55.536 54.840 -0.003 0.000 0.816 456 L CB -0.175 41.894 42.059 0.016 0.000 0.933 456 L HN 0.545 nan 8.230 nan 0.000 0.449 457 K N 0.881 121.283 120.400 0.004 0.000 2.349 457 K HA 0.011 4.331 4.320 0.000 0.000 0.289 457 K C 0.616 177.198 176.600 -0.031 0.000 1.064 457 K CA -0.045 56.236 56.287 -0.010 0.000 0.947 457 K CB 0.935 33.431 32.500 -0.006 0.000 1.007 457 K HN -0.002 nan 8.250 nan 0.000 0.478 458 E N 2.211 122.390 120.200 -0.035 0.000 2.358 458 E HA -0.105 4.245 4.350 0.000 0.000 0.195 458 E C 0.501 177.070 176.600 -0.053 0.000 1.010 458 E CA 0.639 57.013 56.400 -0.043 0.000 0.856 458 E CB 0.210 29.887 29.700 -0.038 0.000 0.795 458 E HN 0.601 nan 8.360 nan 0.000 0.504 459 D N 0.787 121.152 120.400 -0.060 0.000 2.263 459 D HA -0.081 4.559 4.640 0.000 0.000 0.208 459 D C 0.128 176.371 176.300 -0.095 0.000 0.971 459 D CA 0.576 54.531 54.000 -0.076 0.000 0.867 459 D CB -0.209 40.540 40.800 -0.086 0.000 0.929 459 D HN 0.142 nan 8.370 nan 0.000 0.492 460 N N 2.013 120.655 118.700 -0.096 0.000 2.492 460 N HA -0.046 4.694 4.740 0.000 0.000 0.262 460 N C -0.102 175.374 175.510 -0.057 0.000 1.202 460 N CA 0.089 53.085 53.050 -0.090 0.000 0.926 460 N CB 0.656 39.126 38.487 -0.029 0.000 1.078 460 N HN 0.017 nan 8.380 nan 0.000 0.454 461 D N 1.407 121.780 120.400 -0.045 0.000 2.349 461 D HA -0.001 4.639 4.640 0.000 0.000 0.266 461 D C -0.171 176.098 176.300 -0.052 0.000 1.293 461 D CA 0.338 54.313 54.000 -0.040 0.000 0.926 461 D CB 0.299 41.087 40.800 -0.020 0.000 1.090 461 D HN 0.275 nan 8.370 nan 0.000 0.502 462 K N 2.748 123.097 120.400 -0.085 0.000 2.814 462 K HA 0.121 4.441 4.320 0.000 0.000 0.213 462 K C -0.048 176.437 176.600 -0.191 0.000 1.113 462 K CA -0.352 55.861 56.287 -0.124 0.000 1.145 462 K CB 0.441 32.877 32.500 -0.107 0.000 0.948 462 K HN 0.345 nan 8.250 nan 0.000 0.464 463 T N 1.898 116.315 114.554 -0.228 0.000 2.902 463 T HA 0.013 4.363 4.350 0.000 0.000 0.301 463 T C 0.449 174.792 174.700 -0.596 0.000 1.012 463 T CA 0.604 62.518 62.100 -0.311 0.000 1.151 463 T CB 0.795 69.532 68.868 -0.220 0.000 0.946 463 T HN 0.074 nan 8.240 nan 0.000 0.542 464 T N 3.761 118.056 114.554 -0.430 0.000 2.889 464 T HA 0.424 4.774 4.350 0.000 0.000 0.291 464 T C -0.600 173.845 174.700 -0.425 0.000 0.995 464 T CA -0.233 61.610 62.100 -0.429 0.000 1.092 464 T CB 0.202 68.948 68.868 -0.203 0.000 0.954 464 T HN 0.351 nan 8.240 nan 0.000 0.506 465 Y N 0.194 120.431 120.300 -0.105 0.000 2.567 465 Y HA 0.742 5.292 4.550 0.000 0.000 0.333 465 Y C 0.735 176.527 175.900 -0.180 0.000 1.106 465 Y CA -1.241 56.785 58.100 -0.122 0.000 1.157 465 Y CB 1.910 40.303 38.460 -0.111 0.000 1.277 465 Y HN 0.852 nan 8.280 nan 0.000 0.490 466 G N -0.511 108.283 108.800 -0.012 0.000 2.698 466 G HA2 0.767 4.727 3.960 0.000 0.000 0.293 466 G HA3 0.767 4.727 3.960 0.000 0.000 0.293 466 G C -2.059 172.637 174.900 -0.340 0.000 1.437 466 G CA -0.383 44.595 45.100 -0.204 0.000 0.852 466 G HN 0.902 nan 8.290 nan 0.000 0.499 467 A N -0.040 122.492 122.820 -0.480 0.000 2.605 467 A HA 0.783 5.104 4.320 0.000 0.000 0.294 467 A C -1.509 175.749 177.584 -0.543 0.000 1.062 467 A CA -0.806 50.821 52.037 -0.683 0.000 0.682 467 A CB 0.732 19.265 19.000 -0.778 0.000 1.278 467 A HN 0.775 nan 8.150 nan 0.000 0.410 468 F N 0.522 120.347 119.950 -0.208 0.000 2.379 468 F HA 0.573 5.100 4.527 0.000 0.000 0.332 468 F C 0.334 176.105 175.800 -0.049 0.000 1.096 468 F CA -0.508 57.455 58.000 -0.062 0.000 1.105 468 F CB 1.872 40.858 39.000 -0.023 0.000 1.189 468 F HN 0.299 nan 8.300 nan 0.000 0.515 469 V N 0.989 121.046 119.914 0.239 0.000 2.487 469 V HA 0.171 4.292 4.120 0.000 0.000 0.298 469 V C -0.789 175.395 176.094 0.149 0.000 1.028 469 V CA -0.861 61.540 62.300 0.169 0.000 0.860 469 V CB 1.679 33.621 31.823 0.200 0.000 0.991 469 V HN 0.602 nan 8.190 nan 0.000 0.427 470 D N 5.174 125.648 120.400 0.123 0.000 2.558 470 D HA 0.401 5.041 4.640 0.000 0.000 0.221 470 D C -0.241 176.114 176.300 0.090 0.000 1.143 470 D CA 0.087 54.148 54.000 0.101 0.000 1.010 470 D CB -0.177 40.678 40.800 0.092 0.000 1.068 470 D HN 0.624 nan 8.370 nan 0.000 0.511 471 I N -1.526 119.096 120.570 0.087 0.000 2.969 471 I HA 0.511 4.682 4.170 0.000 0.000 0.307 471 I C -0.517 175.646 176.117 0.076 0.000 1.149 471 I CA -1.260 60.082 61.300 0.070 0.000 1.008 471 I CB 1.953 39.980 38.000 0.046 0.000 1.232 471 I HN -0.213 nan 8.210 nan 0.000 0.435 472 N N 4.434 123.183 118.700 0.082 0.000 2.408 472 N HA 0.364 5.104 4.740 0.000 0.000 0.257 472 N C -1.943 173.614 175.510 0.077 0.000 1.064 472 N CA -2.050 51.072 53.050 0.121 0.000 0.952 472 N CB 1.544 40.111 38.487 0.133 0.000 1.093 472 N HN 0.458 nan 8.380 nan 0.000 0.490 473 P HA 0.011 nan 4.420 nan 0.000 0.233 473 P C 0.496 177.709 177.300 -0.145 0.000 1.167 473 P CA 0.905 63.944 63.100 -0.102 0.000 0.770 473 P CB 0.280 31.849 31.700 -0.218 0.000 0.837 474 H N -1.175 117.847 119.070 -0.081 0.000 2.387 474 H HA -0.077 4.479 4.556 0.000 0.000 0.299 474 H C 0.889 176.197 175.328 -0.033 0.000 1.099 474 H CA 1.203 57.219 56.048 -0.054 0.000 1.315 474 H CB -0.411 29.347 29.762 -0.007 0.000 1.380 474 H HN 0.190 nan 8.280 nan 0.000 0.513 475 Q N 0.212 120.071 119.800 0.099 0.000 2.212 475 Q HA 0.264 4.604 4.340 0.000 0.000 0.238 475 Q C -2.317 173.694 176.000 0.019 0.000 0.955 475 Q CA -2.114 53.720 55.803 0.052 0.000 0.906 475 Q CB 0.500 29.270 28.738 0.053 0.000 1.215 475 Q HN 0.086 nan 8.270 nan 0.000 0.478 476 P HA 0.042 nan 4.420 nan 0.000 0.269 476 P C -1.123 176.197 177.300 0.035 0.000 1.209 476 P CA -0.176 62.940 63.100 0.026 0.000 0.776 476 P CB 0.475 32.190 31.700 0.025 0.000 0.876 477 L N 2.227 123.486 121.223 0.060 0.000 2.265 477 L HA 0.256 4.596 4.340 0.000 0.000 0.288 477 L C 0.592 177.564 176.870 0.169 0.000 1.058 477 L CA 0.532 55.379 54.840 0.011 0.000 0.809 477 L CB 0.525 42.464 42.059 -0.200 0.000 1.179 477 L HN 0.255 nan 8.230 nan 0.000 0.429 478 S N 3.670 119.475 115.700 0.175 0.000 2.562 478 S HA 0.719 5.189 4.470 0.000 0.000 0.275 478 S C -0.641 174.233 174.600 0.456 0.000 1.281 478 S CA -0.379 57.982 58.200 0.269 0.000 1.045 478 S CB 1.211 64.539 63.200 0.213 0.000 0.962 478 S HN 0.386 nan 8.310 nan 0.000 0.503 479 L N 3.228 124.722 121.223 0.451 0.000 2.464 479 L HA 0.601 4.941 4.340 0.000 0.000 0.266 479 L C -0.735 176.351 176.870 0.360 0.000 0.965 479 L CA -0.320 54.800 54.840 0.465 0.000 0.833 479 L CB 1.765 44.144 42.059 0.533 0.000 1.296 479 L HN 0.699 nan 8.230 nan 0.000 0.405 480 R N 3.742 124.459 120.500 0.362 0.000 2.621 480 R HA 0.935 5.275 4.340 0.000 0.000 0.292 480 R C -1.719 174.751 176.300 0.283 0.000 0.969 480 R CA -0.454 55.825 56.100 0.299 0.000 0.887 480 R CB 1.955 32.392 30.300 0.227 0.000 1.180 480 R HN 0.812 nan 8.270 nan 0.000 0.450 481 A N 5.642 128.596 122.820 0.224 0.000 2.357 481 A HA 0.421 4.741 4.320 0.000 0.000 0.295 481 A C -1.163 176.541 177.584 0.200 0.000 1.121 481 A CA -0.678 51.475 52.037 0.194 0.000 0.742 481 A CB 0.966 20.053 19.000 0.147 0.000 1.181 481 A HN 0.671 nan 8.150 nan 0.000 0.454 482 L N 3.534 124.901 121.223 0.239 0.000 2.278 482 L HA 0.435 4.775 4.340 0.000 0.000 0.287 482 L C -0.582 176.451 176.870 0.272 0.000 1.072 482 L CA 0.003 55.017 54.840 0.291 0.000 0.819 482 L CB 0.804 43.085 42.059 0.370 0.000 1.176 482 L HN 0.572 nan 8.230 nan 0.000 0.435 483 I N 3.346 124.073 120.570 0.261 0.000 2.362 483 I HA 0.291 4.461 4.170 0.000 0.000 0.289 483 I C -0.527 175.661 176.117 0.117 0.000 0.994 483 I CA -0.176 61.209 61.300 0.141 0.000 1.158 483 I CB 1.669 39.723 38.000 0.091 0.000 1.315 483 I HN 0.466 nan 8.210 nan 0.000 0.451 484 D N 5.869 126.239 120.400 -0.052 0.000 2.621 484 D HA 0.210 4.851 4.640 0.000 0.000 0.274 484 D C 0.568 176.786 176.300 -0.137 0.000 1.215 484 D CA -0.029 53.845 54.000 -0.209 0.000 0.810 484 D CB 0.153 40.686 40.800 -0.445 0.000 1.248 484 D HN 0.647 nan 8.370 nan 0.000 0.517 485 H N 0.206 119.273 119.070 -0.005 0.000 4.891 485 H HA -0.260 4.296 4.556 0.000 0.000 0.059 485 H C 1.045 176.396 175.328 0.038 0.000 0.587 485 H CA 2.093 58.162 56.048 0.035 0.000 0.970 485 H CB -1.553 28.233 29.762 0.041 0.000 0.535 485 H HN 0.450 nan 8.280 nan 0.000 0.802 486 S N 1.009 116.763 115.700 0.092 0.000 2.730 486 S HA 0.528 4.998 4.470 0.000 0.000 0.244 486 S C 0.229 174.664 174.600 -0.274 0.000 1.022 486 S CA 0.396 58.506 58.200 -0.149 0.000 1.014 486 S CB 1.418 64.528 63.200 -0.149 0.000 0.963 486 S HN 0.387 nan 8.310 nan 0.000 0.540 487 V N 1.043 120.829 119.914 -0.213 0.000 2.760 487 V HA 0.758 4.878 4.120 0.000 0.000 0.309 487 V C -1.703 174.295 176.094 -0.160 0.000 1.077 487 V CA -0.606 61.546 62.300 -0.246 0.000 0.910 487 V CB 2.124 33.688 31.823 -0.432 0.000 1.008 487 V HN 0.206 nan 8.190 nan 0.000 0.424 488 V N 6.091 125.946 119.914 -0.099 0.000 2.443 488 V HA 0.526 4.646 4.120 0.000 0.000 0.293 488 V C -0.393 175.681 176.094 -0.033 0.000 1.021 488 V CA -0.567 61.716 62.300 -0.028 0.000 0.848 488 V CB 1.705 33.521 31.823 -0.011 0.000 0.998 488 V HN 0.946 nan 8.190 nan 0.000 0.424 489 E N 2.764 122.974 120.200 0.017 0.000 2.081 489 E HA 0.498 4.848 4.350 0.000 0.000 0.276 489 E C -0.688 175.807 176.600 -0.174 0.000 0.950 489 E CA -0.286 56.059 56.400 -0.093 0.000 0.776 489 E CB 1.608 31.362 29.700 0.090 0.000 1.094 489 E HN 0.603 nan 8.360 nan 0.000 0.402 490 S N 2.839 118.319 115.700 -0.366 0.000 2.451 490 S HA 0.496 4.966 4.470 0.000 0.000 0.301 490 S C -0.781 173.523 174.600 -0.494 0.000 1.116 490 S CA -0.649 57.403 58.200 -0.246 0.000 1.093 490 S CB 0.425 63.536 63.200 -0.148 0.000 1.017 490 S HN 0.301 nan 8.310 nan 0.000 0.482 491 F N 1.386 121.351 119.950 0.025 0.000 2.460 491 F HA 0.554 5.081 4.527 0.000 0.000 0.341 491 F C 0.823 176.750 175.800 0.211 0.000 1.130 491 F CA -0.683 57.375 58.000 0.097 0.000 0.962 491 F CB 1.573 40.606 39.000 0.055 0.000 1.171 491 F HN 0.659 nan 8.300 nan 0.000 0.436 492 G N 0.605 109.602 108.800 0.328 0.000 2.367 492 G HA2 0.461 4.421 3.960 0.000 0.000 0.314 492 G HA3 0.461 4.421 3.960 0.000 0.000 0.314 492 G C 0.550 175.674 174.900 0.372 0.000 1.130 492 G CA -0.399 44.942 45.100 0.401 0.000 0.864 492 G HN 1.186 nan 8.290 nan 0.000 0.486 493 G N 0.898 109.908 108.800 0.350 0.000 2.295 493 G HA2 -0.088 3.872 3.960 0.000 0.000 0.287 493 G HA3 -0.088 3.872 3.960 0.000 0.000 0.287 493 G C 0.686 175.697 174.900 0.184 0.000 1.055 493 G CA 0.883 46.112 45.100 0.216 0.000 0.922 493 G HN 1.893 nan 8.290 nan 0.000 0.503 494 K N -1.976 118.559 120.400 0.224 0.000 3.077 494 K HA -0.030 4.290 4.320 0.000 0.000 0.264 494 K C 1.674 178.331 176.600 0.094 0.000 1.008 494 K CA 2.450 58.744 56.287 0.013 0.000 0.740 494 K CB -1.539 30.868 32.500 -0.156 0.000 1.273 494 K HN 2.440 nan 8.250 nan 0.000 0.477 495 G N -1.112 107.948 108.800 0.433 0.000 2.179 495 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 495 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 495 G C 0.804 175.821 174.900 0.195 0.000 0.990 495 G CA 0.298 45.646 45.100 0.414 0.000 0.646 495 G HN 0.423 nan 8.290 nan 0.000 0.517 496 R N 0.245 120.847 120.500 0.170 0.000 2.200 496 R HA 0.483 4.823 4.340 0.000 0.000 0.208 496 R C 1.133 177.525 176.300 0.153 0.000 1.033 496 R CA 1.194 57.369 56.100 0.125 0.000 1.000 496 R CB 0.264 30.632 30.300 0.113 0.000 0.906 496 R HN 0.728 nan 8.270 nan 0.000 0.462 497 A N 0.415 123.336 122.820 0.169 0.000 2.414 497 A HA 0.453 4.773 4.320 0.000 0.000 0.286 497 A C -1.021 176.606 177.584 0.070 0.000 1.073 497 A CA -0.719 51.386 52.037 0.113 0.000 0.727 497 A CB 0.948 19.982 19.000 0.058 0.000 1.215 497 A HN 0.170 nan 8.150 nan 0.000 0.430 498 C N 2.642 121.957 119.300 0.025 0.000 2.379 498 C HA 0.754 5.214 4.460 0.000 0.000 0.323 498 C C -0.092 174.762 174.990 -0.226 0.000 1.262 498 C CA -0.481 58.407 59.018 -0.217 0.000 1.581 498 C CB -0.027 27.552 27.740 -0.269 0.000 2.221 498 C HN 0.693 nan 8.230 nan 0.000 0.497 499 I N 2.736 123.108 120.570 -0.330 0.000 2.497 499 I HA 0.241 4.411 4.170 0.000 0.000 0.284 499 I C -0.124 175.825 176.117 -0.280 0.000 1.060 499 I CA 0.160 61.303 61.300 -0.262 0.000 1.071 499 I CB 1.641 39.550 38.000 -0.153 0.000 1.216 499 I HN 0.569 nan 8.210 nan 0.000 0.442 500 T N 4.287 118.678 114.554 -0.271 0.000 2.806 500 T HA 0.483 4.833 4.350 0.000 0.000 0.290 500 T C 0.083 174.721 174.700 -0.103 0.000 0.966 500 T CA -0.468 61.534 62.100 -0.163 0.000 1.060 500 T CB 1.140 69.969 68.868 -0.064 0.000 0.927 500 T HN 0.718 nan 8.240 nan 0.000 0.485 501 S N 3.185 118.878 115.700 -0.011 0.000 2.569 501 S HA 0.767 5.237 4.470 0.000 0.000 0.280 501 S C -1.168 173.424 174.600 -0.013 0.000 1.111 501 S CA -1.290 56.978 58.200 0.114 0.000 0.887 501 S CB 1.779 65.088 63.200 0.180 0.000 1.095 501 S HN 0.421 nan 8.310 nan 0.000 0.476 502 R N 1.115 121.605 120.500 -0.017 0.000 2.494 502 R HA 0.766 5.106 4.340 0.000 0.000 0.305 502 R C -0.583 175.551 176.300 -0.278 0.000 0.959 502 R CA -0.691 55.300 56.100 -0.182 0.000 0.864 502 R CB 1.307 31.553 30.300 -0.090 0.000 1.159 502 R HN 0.922 nan 8.270 nan 0.000 0.446 503 V N -0.104 119.480 119.914 -0.550 0.000 3.114 503 V HA 0.643 4.764 4.120 0.000 0.000 0.308 503 V C -1.343 174.260 176.094 -0.818 0.000 1.168 503 V CA -0.932 61.095 62.300 -0.454 0.000 1.015 503 V CB 2.451 34.160 31.823 -0.190 0.000 1.050 503 V HN 0.721 nan 8.190 nan 0.000 0.433 504 Y N 1.554 121.722 120.300 -0.220 0.000 2.497 504 Y HA 0.547 5.097 4.550 0.000 0.000 0.333 504 Y C -2.736 173.101 175.900 -0.106 0.000 1.046 504 Y CA -2.135 55.662 58.100 -0.505 0.000 1.160 504 Y CB 1.199 39.097 38.460 -0.935 0.000 1.123 504 Y HN 0.492 nan 8.280 nan 0.000 0.638 505 P HA 0.110 nan 4.420 nan 0.000 0.269 505 P C 0.501 177.985 177.300 0.307 0.000 1.215 505 P CA -0.202 63.026 63.100 0.214 0.000 0.780 505 P CB 1.483 33.289 31.700 0.178 0.000 0.898 506 K N 1.101 121.619 120.400 0.197 0.000 2.128 506 K HA 0.141 4.461 4.320 0.000 0.000 0.202 506 K C 1.644 178.323 176.600 0.132 0.000 1.050 506 K CA 1.381 57.771 56.287 0.172 0.000 0.966 506 K CB -0.454 32.115 32.500 0.116 0.000 0.759 506 K HN 0.342 nan 8.250 nan 0.000 0.454 507 L N -0.653 120.644 121.223 0.124 0.000 2.269 507 L HA 0.256 4.596 4.340 0.000 0.000 0.200 507 L C 0.902 177.852 176.870 0.132 0.000 1.069 507 L CA 0.218 55.127 54.840 0.115 0.000 0.804 507 L CB -0.295 41.832 42.059 0.113 0.000 0.987 507 L HN -0.080 nan 8.230 nan 0.000 0.468 508 A N 1.740 124.651 122.820 0.153 0.000 3.030 508 A HA 0.373 4.693 4.320 0.000 0.000 0.273 508 A C 0.032 177.702 177.584 0.144 0.000 1.841 508 A CA 0.312 52.445 52.037 0.161 0.000 1.479 508 A CB -1.401 17.705 19.000 0.176 0.000 1.048 508 A HN 0.274 nan 8.150 nan 0.000 0.612 509 I N 0.204 120.842 120.570 0.114 0.000 2.608 509 I HA 0.529 4.699 4.170 0.000 0.000 0.295 509 I C 1.330 177.494 176.117 0.079 0.000 1.049 509 I CA -0.208 61.152 61.300 0.100 0.000 1.063 509 I CB 1.932 39.960 38.000 0.047 0.000 1.248 509 I HN 0.668 nan 8.210 nan 0.000 0.424 510 G N 5.042 113.911 108.800 0.116 0.000 2.702 510 G HA2 -0.395 3.565 3.960 0.000 0.000 0.342 510 G HA3 -0.395 3.565 3.960 0.000 0.000 0.342 510 G C 0.877 175.799 174.900 0.037 0.000 1.258 510 G CA 1.020 46.180 45.100 0.100 0.000 0.990 510 G HN 0.703 nan 8.290 nan 0.000 0.548 511 K N 0.680 121.089 120.400 0.015 0.000 2.288 511 K HA 0.152 4.472 4.320 0.000 0.000 0.201 511 K C 2.714 179.270 176.600 -0.074 0.000 1.048 511 K CA 1.229 57.501 56.287 -0.025 0.000 0.956 511 K CB -0.056 32.440 32.500 -0.006 0.000 0.746 511 K HN 0.271 nan 8.250 nan 0.000 0.461 512 S N 0.638 116.325 115.700 -0.022 0.000 2.562 512 S HA -0.013 4.457 4.470 0.000 0.000 0.221 512 S C 0.672 175.272 174.600 0.001 0.000 0.975 512 S CA -0.059 58.148 58.200 0.012 0.000 0.918 512 S CB 0.068 63.317 63.200 0.082 0.000 0.772 512 S HN 0.336 nan 8.310 nan 0.000 0.531 513 S N 1.820 117.488 115.700 -0.053 0.000 2.610 513 S HA 0.410 4.880 4.470 0.000 0.000 0.273 513 S C -0.455 174.015 174.600 -0.217 0.000 1.274 513 S CA -0.566 57.639 58.200 0.008 0.000 1.023 513 S CB 0.711 63.939 63.200 0.047 0.000 0.962 513 S HN 0.393 nan 8.310 nan 0.000 0.523 514 H N 0.215 119.312 119.070 0.044 0.000 2.907 514 H HA 0.650 5.206 4.556 0.000 0.000 0.361 514 H C -1.327 173.918 175.328 -0.139 0.000 1.194 514 H CA -0.774 55.215 56.048 -0.098 0.000 1.152 514 H CB 1.742 31.414 29.762 -0.151 0.000 1.867 514 H HN 0.559 nan 8.280 nan 0.000 0.561 515 L N 1.347 122.420 121.223 -0.250 0.000 2.410 515 L HA 0.485 4.825 4.340 0.000 0.000 0.270 515 L C -1.871 174.715 176.870 -0.473 0.000 0.983 515 L CA -0.362 54.367 54.840 -0.185 0.000 0.822 515 L CB 1.100 43.100 42.059 -0.098 0.000 1.285 515 L HN 0.387 nan 8.230 nan 0.000 0.409 516 F N 3.166 123.138 119.950 0.035 0.000 2.576 516 F HA 0.834 5.361 4.527 0.000 0.000 0.313 516 F C 0.307 176.173 175.800 0.109 0.000 1.078 516 F CA -0.652 57.363 58.000 0.024 0.000 0.921 516 F CB 2.047 41.042 39.000 -0.008 0.000 1.232 516 F HN 0.628 nan 8.300 nan 0.000 0.459 517 A N 2.647 125.644 122.820 0.295 0.000 2.306 517 A HA 0.843 5.163 4.320 0.000 0.000 0.314 517 A C -1.142 176.646 177.584 0.340 0.000 1.164 517 A CA -0.351 51.873 52.037 0.313 0.000 0.822 517 A CB 0.406 19.541 19.000 0.225 0.000 1.130 517 A HN 0.782 nan 8.150 nan 0.000 0.496 518 F N 0.342 120.328 119.950 0.061 0.000 2.685 518 F HA 0.815 5.342 4.527 0.000 0.000 0.315 518 F C -1.104 174.614 175.800 -0.137 0.000 1.126 518 F CA -1.138 56.786 58.000 -0.127 0.000 0.950 518 F CB 1.837 40.576 39.000 -0.435 0.000 1.360 518 F HN 0.466 nan 8.300 nan 0.000 0.469 519 N N 0.930 119.475 118.700 -0.258 0.000 2.655 519 N HA 0.259 4.999 4.740 0.000 0.000 0.277 519 N C -1.855 173.707 175.510 0.086 0.000 1.177 519 N CA -0.574 52.330 53.050 -0.244 0.000 0.882 519 N CB 0.515 38.930 38.487 -0.119 0.000 1.481 519 N HN 0.815 nan 8.380 nan 0.000 0.547 520 Y N 0.856 121.173 120.300 0.030 0.000 2.507 520 Y HA 0.361 4.911 4.550 0.000 0.000 0.254 520 Y C 1.694 177.517 175.900 -0.127 0.000 1.171 520 Y CA -0.813 57.280 58.100 -0.012 0.000 1.238 520 Y CB 1.056 39.530 38.460 0.023 0.000 1.148 520 Y HN 0.526 nan 8.280 nan 0.000 0.525 521 G N -0.431 108.383 108.800 0.023 0.000 2.570 521 G HA2 -0.013 3.947 3.960 0.000 0.000 0.276 521 G HA3 -0.013 3.947 3.960 0.000 0.000 0.276 521 G C -0.023 174.804 174.900 -0.121 0.000 1.346 521 G CA -0.132 44.926 45.100 -0.069 0.000 1.034 521 G HN 0.272 nan 8.290 nan 0.000 0.512 522 Y N -0.605 119.716 120.300 0.035 0.000 2.201 522 Y HA 0.049 4.600 4.550 0.000 0.000 0.292 522 Y C 2.038 177.939 175.900 0.003 0.000 1.119 522 Y CA 0.667 58.780 58.100 0.021 0.000 1.127 522 Y CB 0.098 38.569 38.460 0.018 0.000 1.019 522 Y HN 0.173 nan 8.280 nan 0.000 0.514 523 Q N 1.071 120.962 119.800 0.152 0.000 2.368 523 Q HA 0.153 4.493 4.340 0.000 0.000 0.237 523 Q C 0.055 176.048 176.000 -0.010 0.000 0.987 523 Q CA -0.107 55.726 55.803 0.049 0.000 0.896 523 Q CB 1.105 29.849 28.738 0.009 0.000 1.241 523 Q HN 0.227 nan 8.270 nan 0.000 0.485 524 S N -0.470 115.208 115.700 -0.036 0.000 2.585 524 S HA 0.613 5.083 4.470 0.000 0.000 0.277 524 S C 0.256 174.769 174.600 -0.145 0.000 1.241 524 S CA -0.879 57.280 58.200 -0.068 0.000 1.041 524 S CB 1.150 64.329 63.200 -0.035 0.000 0.987 524 S HN 0.445 nan 8.310 nan 0.000 0.512 525 V N -1.101 118.688 119.914 -0.208 0.000 2.881 525 V HA 0.696 4.816 4.120 0.000 0.000 0.316 525 V C -1.197 174.814 176.094 -0.139 0.000 1.070 525 V CA -1.020 61.095 62.300 -0.308 0.000 0.976 525 V CB 1.556 32.940 31.823 -0.732 0.000 1.038 525 V HN 0.786 nan 8.190 nan 0.000 0.446 526 D N 1.838 122.181 120.400 -0.096 0.000 2.217 526 D HA 0.499 5.139 4.640 0.000 0.000 0.243 526 D C -0.383 175.932 176.300 0.026 0.000 1.054 526 D CA -0.185 53.798 54.000 -0.028 0.000 0.838 526 D CB 1.978 42.753 40.800 -0.042 0.000 1.162 526 D HN 0.494 nan 8.370 nan 0.000 0.472 527 V N 4.042 123.957 119.914 0.002 0.000 2.322 527 V HA 0.071 4.191 4.120 0.000 0.000 0.258 527 V C 1.729 177.762 176.094 -0.102 0.000 1.074 527 V CA -0.171 62.066 62.300 -0.105 0.000 0.909 527 V CB 0.242 32.003 31.823 -0.104 0.000 1.090 527 V HN 0.518 nan 8.190 nan 0.000 0.486 528 L N 2.717 123.878 121.223 -0.104 0.000 2.017 528 L HA -0.037 4.303 4.340 0.000 0.000 0.208 528 L C 0.999 177.821 176.870 -0.080 0.000 1.073 528 L CA 1.495 56.292 54.840 -0.072 0.000 0.745 528 L CB -0.039 41.988 42.059 -0.053 0.000 0.894 528 L HN 0.716 nan 8.230 nan 0.000 0.432 529 N N -0.804 117.828 118.700 -0.113 0.000 2.455 529 N HA 0.408 5.148 4.740 0.000 0.000 0.285 529 N C -1.852 173.571 175.510 -0.145 0.000 1.080 529 N CA -0.455 52.532 53.050 -0.104 0.000 0.932 529 N CB 1.556 40.006 38.487 -0.062 0.000 1.610 529 N HN -0.149 nan 8.380 nan 0.000 0.493 530 L N 3.154 124.289 121.223 -0.147 0.000 2.406 530 L HA 0.675 5.015 4.340 0.000 0.000 0.272 530 L C -1.551 175.198 176.870 -0.202 0.000 0.980 530 L CA -0.557 54.186 54.840 -0.162 0.000 0.831 530 L CB 1.263 43.230 42.059 -0.154 0.000 1.253 530 L HN 0.560 nan 8.230 nan 0.000 0.406 531 N N 4.170 122.713 118.700 -0.260 0.000 2.372 531 N HA 0.811 5.551 4.740 0.000 0.000 0.291 531 N C -1.111 174.046 175.510 -0.589 0.000 1.024 531 N CA -0.296 52.414 53.050 -0.565 0.000 0.873 531 N CB 2.219 40.201 38.487 -0.842 0.000 1.206 531 N HN 0.752 nan 8.380 nan 0.000 0.486 532 A N 2.650 125.088 122.820 -0.635 0.000 2.375 532 A HA 0.474 4.794 4.320 0.000 0.000 0.291 532 A C -1.192 176.185 177.584 -0.345 0.000 1.160 532 A CA -0.780 51.057 52.037 -0.333 0.000 0.747 532 A CB 0.790 19.687 19.000 -0.171 0.000 1.170 532 A HN 0.541 nan 8.150 nan 0.000 0.458 533 W N 2.177 123.463 121.300 -0.023 0.000 2.433 533 W HA 0.371 5.031 4.660 0.000 0.000 0.315 533 W C -0.056 176.438 176.519 -0.042 0.000 1.087 533 W CA -0.624 56.699 57.345 -0.037 0.000 1.205 533 W CB 1.935 31.362 29.460 -0.055 0.000 1.288 533 W HN 0.604 nan 8.180 nan 0.000 0.504 534 S N 3.717 119.514 115.700 0.162 0.000 2.549 534 S HA 0.213 4.683 4.470 0.000 0.000 0.283 534 S C 0.369 175.009 174.600 0.068 0.000 1.320 534 S CA -0.255 58.001 58.200 0.092 0.000 1.058 534 S CB 0.381 63.618 63.200 0.061 0.000 0.882 534 S HN 0.178 nan 8.310 nan 0.000 0.498 535 M N 3.821 123.431 119.600 0.018 0.000 2.180 535 M HA 0.303 4.784 4.480 0.000 0.000 0.350 535 M C 0.095 176.378 176.300 -0.028 0.000 1.125 535 M CA -0.649 54.587 55.300 -0.105 0.000 1.031 535 M CB 0.792 33.188 32.600 -0.340 0.000 1.623 535 M HN 0.484 nan 8.290 nan 0.000 0.451 536 N N 1.057 119.726 118.700 -0.052 0.000 2.415 536 N HA 0.166 4.906 4.740 0.000 0.000 0.248 536 N C -0.247 175.295 175.510 0.054 0.000 1.271 536 N CA 0.165 53.218 53.050 0.005 0.000 0.913 536 N CB 0.701 39.177 38.487 -0.018 0.000 1.129 536 N HN 0.493 nan 8.380 nan 0.000 0.444 537 S N 0.183 115.942 115.700 0.099 0.000 2.576 537 S HA 0.388 4.858 4.470 0.000 0.000 0.276 537 S C 0.243 174.909 174.600 0.109 0.000 1.339 537 S CA -0.761 57.529 58.200 0.150 0.000 1.039 537 S CB 0.786 64.053 63.200 0.112 0.000 0.902 537 S HN 0.628 nan 8.310 nan 0.000 0.516 538 A N 1.792 124.707 122.820 0.157 0.000 2.293 538 A HA 0.528 4.848 4.320 0.000 0.000 0.302 538 A C -0.072 177.561 177.584 0.082 0.000 1.119 538 A CA -0.543 51.565 52.037 0.118 0.000 0.823 538 A CB 0.409 19.522 19.000 0.188 0.000 1.097 538 A HN 0.624 nan 8.150 nan 0.000 0.491 539 Q N 1.368 121.200 119.800 0.054 0.000 2.406 539 Q HA 0.544 4.884 4.340 0.000 0.000 0.242 539 Q C -1.347 174.692 176.000 0.065 0.000 1.036 539 Q CA 0.573 56.394 55.803 0.030 0.000 0.904 539 Q CB -0.283 28.456 28.738 0.002 0.000 1.244 539 Q HN 0.517 nan 8.270 nan 0.000 0.478 540 I N 2.697 123.297 120.570 0.050 0.000 2.465 540 I HA 0.304 4.475 4.170 0.000 0.000 0.291 540 I C 0.292 176.375 176.117 -0.056 0.000 1.014 540 I CA -0.932 60.414 61.300 0.077 0.000 1.093 540 I CB 1.830 39.845 38.000 0.025 0.000 1.267 540 I HN 0.763 nan 8.210 nan 0.000 0.431 541 S N 0.000 115.683 115.700 -0.028 0.000 2.498 541 S HA 0.000 4.470 4.470 0.000 0.000 0.327 541 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 541 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 541 S HN 0.000 nan 8.310 nan 0.000 0.517