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 2pj5_1_C DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.685 174.700 -0.026 0.000 1.109 5 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 5 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 6 G N 1.539 110.335 108.800 -0.007 0.000 2.432 6 G HA2 0.332 4.291 3.960 -0.000 0.000 0.239 6 G HA3 0.332 4.291 3.960 -0.000 0.000 0.239 6 G C -0.108 174.796 174.900 0.006 0.000 1.291 6 G CA -0.003 45.103 45.100 0.011 0.000 0.863 6 G HN 0.826 nan 8.290 nan 0.000 0.560 7 H N 0.803 119.830 119.070 -0.073 0.000 2.652 7 H HA 0.422 4.978 4.556 -0.000 0.000 0.349 7 H C -0.529 174.711 175.328 -0.147 0.000 1.099 7 H CA 0.359 56.321 56.048 -0.142 0.000 1.417 7 H CB 1.351 31.019 29.762 -0.156 0.000 1.457 7 H HN 0.418 nan 8.280 nan 0.000 0.568 8 S N 3.717 118.956 115.700 -0.768 0.000 2.541 8 S HA 0.216 4.686 4.470 -0.000 0.000 0.280 8 S C -0.250 173.927 174.600 -0.706 0.000 1.112 8 S CA -0.666 57.235 58.200 -0.497 0.000 0.925 8 S CB 0.726 63.809 63.200 -0.196 0.000 1.067 8 S HN 0.610 nan 8.310 nan 0.000 0.479 9 Y N 1.910 122.072 120.300 -0.230 0.000 2.546 9 Y HA 0.243 4.793 4.550 -0.000 0.000 0.287 9 Y C 1.688 177.658 175.900 0.116 0.000 1.158 9 Y CA 0.448 58.526 58.100 -0.037 0.000 1.307 9 Y CB 0.325 38.804 38.460 0.031 0.000 1.036 9 Y HN 0.687 nan 8.280 nan 0.000 0.532 10 E N -0.272 120.013 120.200 0.141 0.000 2.558 10 E HA 0.163 4.513 4.350 -0.000 0.000 0.205 10 E C -0.176 176.369 176.600 -0.091 0.000 1.006 10 E CA 0.062 56.508 56.400 0.077 0.000 0.961 10 E CB 0.502 30.271 29.700 0.116 0.000 1.044 10 E HN 0.245 nan 8.360 nan 0.000 0.465 11 K N 0.216 120.524 120.400 -0.153 0.000 2.480 11 K HA 0.372 4.691 4.320 -0.000 0.000 0.258 11 K C -1.266 175.219 176.600 -0.192 0.000 0.990 11 K CA -0.942 55.228 56.287 -0.194 0.000 0.857 11 K CB 1.578 34.035 32.500 -0.072 0.000 1.384 11 K HN -0.119 nan 8.250 nan 0.000 0.446 12 Y N 1.163 121.557 120.300 0.157 0.000 2.377 12 Y HA 0.147 4.697 4.550 -0.000 0.000 0.330 12 Y C 0.439 176.487 175.900 0.246 0.000 1.108 12 Y CA -0.312 57.920 58.100 0.220 0.000 1.308 12 Y CB 0.397 39.060 38.460 0.339 0.000 1.216 12 Y HN 0.280 nan 8.280 nan 0.000 0.518 13 N N 3.216 122.051 118.700 0.225 0.000 2.399 13 N HA 0.141 4.881 4.740 -0.000 0.000 0.295 13 N C -0.594 174.704 175.510 -0.353 0.000 1.048 13 N CA -0.738 52.275 53.050 -0.061 0.000 0.886 13 N CB 1.335 39.741 38.487 -0.135 0.000 1.185 13 N HN 0.673 nan 8.380 nan 0.000 0.487 14 N N 0.500 118.575 118.700 -1.042 0.000 2.317 14 N HA -0.042 4.697 4.740 -0.000 0.000 0.245 14 N C 1.076 176.326 175.510 -0.433 0.000 1.294 14 N CA -0.512 51.639 53.050 -1.500 0.000 0.924 14 N CB 0.978 38.501 38.487 -1.608 0.000 1.186 14 N HN 0.676 nan 8.380 nan 0.000 0.495 15 W N 0.357 121.423 121.300 -0.391 0.000 2.358 15 W HA -0.203 4.456 4.660 -0.000 0.000 0.303 15 W C 1.437 177.932 176.519 -0.040 0.000 1.208 15 W CA 1.741 59.066 57.345 -0.032 0.000 1.274 15 W CB 0.052 29.553 29.460 0.068 0.000 1.138 15 W HN 0.829 nan 8.180 nan 0.000 0.515 16 E N -0.242 119.809 120.200 -0.248 0.000 2.097 16 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 16 E C 1.961 178.368 176.600 -0.320 0.000 1.000 16 E CA 2.461 58.679 56.400 -0.304 0.000 0.804 16 E CB -0.307 29.300 29.700 -0.154 0.000 0.740 16 E HN 0.067 nan 8.360 nan 0.000 0.454 17 T N 0.895 115.292 114.554 -0.261 0.000 2.777 17 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 17 T C 1.889 176.507 174.700 -0.136 0.000 1.040 17 T CA 1.236 63.236 62.100 -0.166 0.000 1.141 17 T CB -0.145 68.641 68.868 -0.138 0.000 0.868 17 T HN 0.189 nan 8.240 nan 0.000 0.444 18 I N 0.962 121.415 120.570 -0.195 0.000 2.226 18 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 18 I C 2.749 178.699 176.117 -0.278 0.000 1.100 18 I CA 1.334 62.555 61.300 -0.131 0.000 1.374 18 I CB -0.365 37.614 38.000 -0.036 0.000 1.057 18 I HN 0.352 nan 8.210 nan 0.000 0.413 19 E N 1.489 121.217 120.200 -0.786 0.000 2.038 19 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 19 E C 2.294 178.634 176.600 -0.432 0.000 1.000 19 E CA 1.509 57.448 56.400 -0.769 0.000 0.803 19 E CB -0.067 29.089 29.700 -0.907 0.000 0.750 19 E HN 0.465 nan 8.360 nan 0.000 0.448 20 A N 0.592 123.223 122.820 -0.315 0.000 1.940 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 20 A C 1.875 179.349 177.584 -0.184 0.000 1.176 20 A CA 1.502 53.409 52.037 -0.215 0.000 0.631 20 A CB -1.195 17.716 19.000 -0.148 0.000 0.814 20 A HN 0.725 nan 8.150 nan 0.000 0.446 21 W N 1.747 122.838 121.300 -0.349 0.000 2.381 21 W HA -0.210 4.450 4.660 -0.000 0.000 0.301 21 W C 2.446 178.765 176.519 -0.333 0.000 1.205 21 W CA 2.830 59.934 57.345 -0.401 0.000 1.285 21 W CB -0.515 28.585 29.460 -0.599 0.000 1.133 21 W HN 0.401 nan 8.180 nan 0.000 0.521 22 T N -1.132 113.194 114.554 -0.379 0.000 2.833 22 T HA -0.268 4.081 4.350 -0.000 0.000 0.269 22 T C 1.820 176.176 174.700 -0.573 0.000 1.054 22 T CA 1.724 63.456 62.100 -0.614 0.000 1.135 22 T CB -0.555 68.096 68.868 -0.363 0.000 0.869 22 T HN 0.331 nan 8.240 nan 0.000 0.466 23 K N 0.742 120.861 120.400 -0.468 0.000 2.031 23 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 23 K C 2.677 179.078 176.600 -0.331 0.000 1.049 23 K CA 1.147 57.217 56.287 -0.363 0.000 0.939 23 K CB -0.202 32.122 32.500 -0.294 0.000 0.717 23 K HN 0.524 nan 8.250 nan 0.000 0.438 24 Q N 0.240 119.829 119.800 -0.352 0.000 2.079 24 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 24 Q C 1.979 177.770 176.000 -0.348 0.000 0.974 24 Q CA 1.299 56.927 55.803 -0.291 0.000 0.840 24 Q CB 0.078 28.678 28.738 -0.230 0.000 0.898 24 Q HN 0.246 nan 8.270 nan 0.000 0.430 25 V N 0.340 119.905 119.914 -0.582 0.000 2.626 25 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 25 V C 1.811 177.673 176.094 -0.386 0.000 1.067 25 V CA 2.225 64.195 62.300 -0.550 0.000 1.081 25 V CB -0.362 30.873 31.823 -0.979 0.000 0.686 25 V HN 0.520 nan 8.190 nan 0.000 0.468 26 T N -0.320 114.002 114.554 -0.388 0.000 2.737 26 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 26 T C 2.049 176.638 174.700 -0.184 0.000 1.038 26 T CA 1.814 63.760 62.100 -0.256 0.000 1.144 26 T CB -0.254 68.472 68.868 -0.237 0.000 0.866 26 T HN 0.549 nan 8.240 nan 0.000 0.434 27 S N 1.373 116.963 115.700 -0.183 0.000 2.382 27 S HA -0.104 4.365 4.470 -0.000 0.000 0.228 27 S C 2.002 176.536 174.600 -0.111 0.000 1.027 27 S CA 1.020 59.142 58.200 -0.131 0.000 0.991 27 S CB -0.260 62.865 63.200 -0.125 0.000 0.823 27 S HN 0.599 nan 8.310 nan 0.000 0.469 28 E N 0.975 121.099 120.200 -0.127 0.000 2.285 28 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 28 E C 0.063 176.614 176.600 -0.082 0.000 0.997 28 E CA 0.421 56.764 56.400 -0.095 0.000 0.845 28 E CB 0.080 29.723 29.700 -0.095 0.000 0.782 28 E HN 0.378 nan 8.360 nan 0.000 0.491 29 N N 1.019 119.657 118.700 -0.103 0.000 2.723 29 N HA 0.091 4.831 4.740 -0.000 0.000 0.290 29 N C -2.224 173.233 175.510 -0.089 0.000 1.882 29 N CA -0.777 52.220 53.050 -0.088 0.000 0.851 29 N CB 1.272 39.699 38.487 -0.100 0.000 1.234 29 N HN 0.072 nan 8.380 nan 0.000 0.491 30 P HA -0.049 nan 4.420 nan 0.000 0.222 30 P C 0.310 177.574 177.300 -0.061 0.000 1.147 30 P CA 1.149 64.209 63.100 -0.066 0.000 0.790 30 P CB 0.494 32.162 31.700 -0.053 0.000 0.780 31 D N -1.349 119.013 120.400 -0.063 0.000 2.339 31 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 31 D C 1.299 177.532 176.300 -0.112 0.000 1.050 31 D CA 0.182 54.142 54.000 -0.067 0.000 0.856 31 D CB 0.363 41.135 40.800 -0.046 0.000 0.922 31 D HN 0.139 nan 8.370 nan 0.000 0.518 32 L N -0.476 120.673 121.223 -0.123 0.000 3.017 32 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 32 L C -0.316 176.483 176.870 -0.119 0.000 1.128 32 L CA 0.345 55.082 54.840 -0.171 0.000 0.984 32 L CB 1.198 43.133 42.059 -0.207 0.000 1.464 32 L HN -0.209 nan 8.230 nan 0.000 0.556 33 I N -0.305 120.206 120.570 -0.099 0.000 2.533 33 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 33 I C -0.586 175.490 176.117 -0.068 0.000 1.056 33 I CA -0.483 60.766 61.300 -0.085 0.000 1.057 33 I CB 2.136 40.064 38.000 -0.121 0.000 1.240 33 I HN 0.020 nan 8.210 nan 0.000 0.423 34 S N 5.896 121.575 115.700 -0.034 0.000 2.568 34 S HA 0.697 5.166 4.470 -0.000 0.000 0.293 34 S C -0.791 173.819 174.600 0.016 0.000 1.089 34 S CA -0.941 57.253 58.200 -0.010 0.000 0.945 34 S CB 2.793 66.007 63.200 0.023 0.000 1.077 34 S HN 0.708 nan 8.310 nan 0.000 0.485 35 R N 0.993 121.501 120.500 0.014 0.000 2.534 35 R HA 0.664 5.004 4.340 -0.000 0.000 0.301 35 R C -0.927 175.438 176.300 0.108 0.000 0.961 35 R CA -0.249 55.875 56.100 0.040 0.000 0.871 35 R CB 1.713 31.981 30.300 -0.053 0.000 1.170 35 R HN 1.027 nan 8.270 nan 0.000 0.446 36 T N -0.200 114.455 114.554 0.168 0.000 2.831 36 T HA 0.795 5.144 4.350 -0.000 0.000 0.287 36 T C -0.871 173.965 174.700 0.226 0.000 1.070 36 T CA -0.888 61.322 62.100 0.184 0.000 1.010 36 T CB 1.835 70.802 68.868 0.166 0.000 1.264 36 T HN 0.595 nan 8.240 nan 0.000 0.532 37 A N 0.785 123.691 122.820 0.144 0.000 2.343 37 A HA 0.699 5.019 4.320 -0.000 0.000 0.316 37 A C 0.843 178.438 177.584 0.018 0.000 1.104 37 A CA -1.132 50.919 52.037 0.024 0.000 0.768 37 A CB 0.293 19.231 19.000 -0.103 0.000 1.213 37 A HN 1.159 nan 8.150 nan 0.000 0.456 38 I N -0.100 120.462 120.570 -0.014 0.000 3.793 38 I HA 0.566 4.736 4.170 -0.000 0.000 0.315 38 I C 0.624 176.753 176.117 0.020 0.000 1.275 38 I CA 0.408 61.722 61.300 0.023 0.000 1.214 38 I CB -0.021 37.959 38.000 -0.034 0.000 1.018 38 I HN 0.754 nan 8.210 nan 0.000 0.439 39 G N 0.194 108.979 108.800 -0.026 0.000 2.333 39 G HA2 0.299 4.258 3.960 -0.000 0.000 0.288 39 G HA3 0.299 4.258 3.960 -0.000 0.000 0.288 39 G C -1.308 173.549 174.900 -0.073 0.000 1.286 39 G CA 0.008 45.087 45.100 -0.035 0.000 0.865 39 G HN 0.130 nan 8.290 nan 0.000 0.506 40 T N -0.964 113.551 114.554 -0.066 0.000 2.916 40 T HA 0.763 5.113 4.350 -0.000 0.000 0.292 40 T C 0.858 175.519 174.700 -0.065 0.000 1.064 40 T CA 0.793 62.846 62.100 -0.078 0.000 1.011 40 T CB 1.306 70.134 68.868 -0.068 0.000 1.152 40 T HN 1.559 nan 8.240 nan 0.000 0.510 41 T N 0.734 115.248 114.554 -0.066 0.000 2.810 41 T HA 0.330 4.680 4.350 -0.000 0.000 0.277 41 T C 1.168 175.879 174.700 0.019 0.000 0.973 41 T CA -0.511 61.574 62.100 -0.026 0.000 0.949 41 T CB 0.220 69.062 68.868 -0.043 0.000 1.075 41 T HN 0.536 nan 8.240 nan 0.000 0.537 42 F N 0.487 120.402 119.950 -0.059 0.000 2.154 42 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 42 F C 1.730 177.508 175.800 -0.037 0.000 1.087 42 F CA 1.457 59.431 58.000 -0.043 0.000 1.274 42 F CB -0.453 38.527 39.000 -0.034 0.000 1.009 42 F HN 0.421 nan 8.300 nan 0.000 0.485 43 L N -0.461 120.740 121.223 -0.037 0.000 2.591 43 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 43 L C 1.558 178.364 176.870 -0.106 0.000 1.133 43 L CA 0.607 55.381 54.840 -0.110 0.000 0.880 43 L CB -0.683 41.397 42.059 0.034 0.000 1.033 43 L HN 0.437 nan 8.230 nan 0.000 0.450 44 G N -0.181 108.559 108.800 -0.099 0.000 2.134 44 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 44 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 44 G C -0.032 174.847 174.900 -0.034 0.000 0.993 44 G CA -0.484 44.571 45.100 -0.076 0.000 0.669 44 G HN 0.323 nan 8.290 nan 0.000 0.519 45 N N 0.637 119.318 118.700 -0.031 0.000 2.518 45 N HA 0.210 4.950 4.740 -0.000 0.000 0.283 45 N C 0.112 175.583 175.510 -0.065 0.000 1.119 45 N CA -0.216 52.834 53.050 0.001 0.000 0.983 45 N CB 0.478 38.946 38.487 -0.031 0.000 1.139 45 N HN 0.452 nan 8.380 nan 0.000 0.465 46 N N 1.002 119.653 118.700 -0.082 0.000 2.475 46 N HA 0.149 4.888 4.740 -0.000 0.000 0.267 46 N C -0.154 175.105 175.510 -0.420 0.000 1.169 46 N CA -0.112 52.735 53.050 -0.338 0.000 0.947 46 N CB 0.960 39.056 38.487 -0.650 0.000 1.061 46 N HN 0.371 nan 8.380 nan 0.000 0.466 47 I N 4.080 124.471 120.570 -0.299 0.000 2.260 47 I HA 0.080 4.250 4.170 -0.000 0.000 0.297 47 I C -0.386 175.661 176.117 -0.116 0.000 1.143 47 I CA -0.343 60.857 61.300 -0.167 0.000 1.271 47 I CB -0.478 37.461 38.000 -0.103 0.000 1.461 47 I HN 0.378 nan 8.210 nan 0.000 0.530 48 Y N 5.750 126.170 120.300 0.199 0.000 2.336 48 Y HA 0.371 4.921 4.550 -0.000 0.000 0.331 48 Y C 0.037 176.000 175.900 0.105 0.000 1.211 48 Y CA -0.347 57.848 58.100 0.159 0.000 1.346 48 Y CB 0.712 39.293 38.460 0.202 0.000 1.271 48 Y HN 0.396 nan 8.280 nan 0.000 0.538 49 L N 3.921 125.284 121.223 0.232 0.000 2.410 49 L HA 0.569 4.909 4.340 -0.000 0.000 0.270 49 L C -1.668 175.289 176.870 0.145 0.000 0.983 49 L CA -0.521 54.388 54.840 0.115 0.000 0.822 49 L CB 1.312 43.343 42.059 -0.046 0.000 1.285 49 L HN 0.519 nan 8.230 nan 0.000 0.409 50 L N 4.521 125.822 121.223 0.131 0.000 2.295 50 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 50 L C -0.173 176.784 176.870 0.144 0.000 1.035 50 L CA -0.578 54.322 54.840 0.101 0.000 0.806 50 L CB 1.444 43.534 42.059 0.052 0.000 1.214 50 L HN 0.587 nan 8.230 nan 0.000 0.426 51 K N 3.285 123.751 120.400 0.111 0.000 2.292 51 K HA 0.469 4.789 4.320 -0.000 0.000 0.270 51 K C -1.282 175.306 176.600 -0.020 0.000 1.062 51 K CA -0.487 55.806 56.287 0.010 0.000 0.916 51 K CB 1.136 33.655 32.500 0.031 0.000 1.166 51 K HN 0.364 nan 8.250 nan 0.000 0.458 52 V N 3.418 123.345 119.914 0.022 0.000 2.370 52 V HA 0.773 4.892 4.120 -0.000 0.000 0.279 52 V C 0.399 176.526 176.094 0.055 0.000 1.029 52 V CA -0.254 62.084 62.300 0.062 0.000 0.870 52 V CB 0.993 32.924 31.823 0.179 0.000 0.984 52 V HN 1.007 nan 8.190 nan 0.000 0.451 53 G N 3.785 112.559 108.800 -0.044 0.000 2.347 53 G HA2 0.354 4.314 3.960 -0.000 0.000 0.303 53 G HA3 0.354 4.314 3.960 -0.000 0.000 0.303 53 G C -1.593 173.205 174.900 -0.169 0.000 1.481 53 G CA -1.073 43.977 45.100 -0.083 0.000 0.914 53 G HN 0.629 nan 8.290 nan 0.000 0.638 54 K N 1.318 121.601 120.400 -0.196 0.000 2.316 54 K HA 0.581 4.901 4.320 -0.000 0.000 0.289 54 K C -2.158 174.398 176.600 -0.074 0.000 1.070 54 K CA -1.649 54.536 56.287 -0.170 0.000 0.928 54 K CB 0.641 33.068 32.500 -0.122 0.000 1.039 54 K HN 0.214 nan 8.250 nan 0.000 0.480 55 P HA 0.182 nan 4.420 nan 0.000 0.266 55 P C -0.544 176.748 177.300 -0.013 0.000 1.195 55 P CA -0.078 63.004 63.100 -0.031 0.000 0.768 55 P CB 1.070 32.756 31.700 -0.024 0.000 0.838 56 G N 2.292 111.089 108.800 -0.004 0.000 2.451 56 G HA2 0.491 4.451 3.960 -0.000 0.000 0.292 56 G HA3 0.491 4.451 3.960 -0.000 0.000 0.292 56 G C -3.241 171.665 174.900 0.010 0.000 1.427 56 G CA -0.832 44.271 45.100 0.004 0.000 0.792 56 G HN 0.352 nan 8.290 nan 0.000 0.498 57 P HA 0.284 nan 4.420 nan 0.000 0.278 57 P C -0.314 176.995 177.300 0.016 0.000 1.238 57 P CA -0.299 62.810 63.100 0.015 0.000 0.794 57 P CB 0.665 32.372 31.700 0.013 0.000 0.955 58 N N -0.370 118.343 118.700 0.021 0.000 2.727 58 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 58 N C -0.517 175.005 175.510 0.021 0.000 1.048 58 N CA 1.015 54.077 53.050 0.021 0.000 0.714 58 N CB -1.320 37.175 38.487 0.014 0.000 0.959 58 N HN 0.588 nan 8.380 nan 0.000 0.544 59 K N 0.817 121.231 120.400 0.024 0.000 2.258 59 K HA 0.320 4.640 4.320 -0.000 0.000 0.284 59 K C -2.042 174.574 176.600 0.027 0.000 1.051 59 K CA -1.243 55.053 56.287 0.015 0.000 0.923 59 K CB 0.836 33.336 32.500 -0.001 0.000 1.046 59 K HN -0.023 nan 8.250 nan 0.000 0.474 60 P HA 0.108 nan 4.420 nan 0.000 0.273 60 P C -1.242 176.068 177.300 0.016 0.000 1.250 60 P CA -0.391 62.728 63.100 0.031 0.000 0.793 60 P CB 0.787 32.497 31.700 0.016 0.000 1.011 61 A N 0.660 123.518 122.820 0.062 0.000 2.587 61 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 61 A C -1.177 176.464 177.584 0.096 0.000 1.087 61 A CA -0.642 51.429 52.037 0.057 0.000 0.692 61 A CB 0.985 20.132 19.000 0.245 0.000 1.291 61 A HN 0.400 nan 8.150 nan 0.000 0.407 62 I N 0.823 121.399 120.570 0.010 0.000 2.441 62 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 62 I C -1.097 175.244 176.117 0.372 0.000 0.994 62 I CA -0.375 61.018 61.300 0.155 0.000 1.144 62 I CB 1.770 39.770 38.000 -0.001 0.000 1.314 62 I HN 0.679 nan 8.210 nan 0.000 0.445 63 F N 7.356 127.506 119.950 0.333 0.000 2.427 63 F HA 0.621 5.148 4.527 -0.000 0.000 0.346 63 F C -0.425 175.511 175.800 0.226 0.000 1.120 63 F CA -0.565 57.669 58.000 0.391 0.000 1.033 63 F CB 1.407 40.704 39.000 0.495 0.000 1.126 63 F HN 0.368 nan 8.300 nan 0.000 0.462 64 M N 6.623 126.089 119.600 -0.222 0.000 2.327 64 M HA 0.343 4.822 4.480 -0.000 0.000 0.298 64 M C -2.020 174.120 176.300 -0.266 0.000 1.065 64 M CA -0.483 54.711 55.300 -0.176 0.000 0.916 64 M CB 1.552 34.023 32.600 -0.215 0.000 1.630 64 M HN 0.721 nan 8.290 nan 0.000 0.442 65 D N 3.155 123.552 120.400 -0.005 0.000 2.350 65 D HA 0.716 5.356 4.640 -0.000 0.000 0.238 65 D C -1.301 175.054 176.300 0.092 0.000 0.989 65 D CA -0.491 53.576 54.000 0.113 0.000 0.921 65 D CB 1.827 42.899 40.800 0.453 0.000 1.297 65 D HN 0.615 nan 8.370 nan 0.000 0.490 66 c N -0.600 118.038 118.600 0.063 0.000 3.044 66 c HA 0.889 5.459 4.570 -0.000 0.000 0.315 66 c C 1.136 175.125 174.090 -0.169 0.000 1.320 66 c CA 0.017 56.329 56.329 -0.028 0.000 1.582 66 c CB 0.895 43.398 42.510 -0.013 0.000 2.039 66 c HN 1.125 nan 8.230 nan 0.000 0.466 67 G N 0.319 108.865 108.800 -0.423 0.000 2.176 67 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 67 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 67 G C 0.370 175.184 174.900 -0.143 0.000 1.024 67 G CA 0.521 45.212 45.100 -0.681 0.000 0.755 67 G HN 0.674 nan 8.290 nan 0.000 0.507 68 F N 0.372 120.156 119.950 -0.277 0.000 2.091 68 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 68 F C 1.902 177.615 175.800 -0.144 0.000 1.103 68 F CA 2.055 59.916 58.000 -0.232 0.000 1.228 68 F CB -0.038 38.723 39.000 -0.398 0.000 0.984 68 F HN 0.467 nan 8.300 nan 0.000 0.477 69 H N -1.913 117.305 119.070 0.246 0.000 2.481 69 H HA 0.456 5.012 4.556 -0.000 0.000 0.333 69 H C 0.865 176.394 175.328 0.336 0.000 1.066 69 H CA -0.279 55.921 56.048 0.253 0.000 1.209 69 H CB 1.616 31.523 29.762 0.243 0.000 1.445 69 H HN 0.068 nan 8.280 nan 0.000 0.488 70 A N 3.765 126.883 122.820 0.497 0.000 1.908 70 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 70 A C 2.151 180.152 177.584 0.694 0.000 1.181 70 A CA 1.586 54.007 52.037 0.640 0.000 0.627 70 A CB -0.318 19.068 19.000 0.643 0.000 0.818 70 A HN 0.866 nan 8.150 nan 0.000 0.445 71 R N 0.139 120.860 120.500 0.368 0.000 2.307 71 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 71 R C -0.267 176.148 176.300 0.192 0.000 1.000 71 R CA 0.795 56.969 56.100 0.124 0.000 1.023 71 R CB -0.298 29.858 30.300 -0.240 0.000 0.908 71 R HN 0.486 nan 8.270 nan 0.000 0.473 72 E N 1.089 121.564 120.200 0.459 0.000 2.110 72 E HA -0.011 4.338 4.350 -0.000 0.000 0.300 72 E C -0.275 176.743 176.600 0.696 0.000 1.278 72 E CA -0.507 56.228 56.400 0.558 0.000 1.365 72 E CB 0.008 30.029 29.700 0.536 0.000 1.283 72 E HN 0.343 nan 8.360 nan 0.000 0.490 73 W N 0.427 121.857 121.300 0.216 0.000 2.350 73 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 73 W C 1.794 178.503 176.519 0.317 0.000 1.215 73 W CA 0.128 57.508 57.345 0.059 0.000 1.236 73 W CB -0.439 28.737 29.460 -0.473 0.000 1.130 73 W HN 0.422 nan 8.180 nan 0.000 0.541 74 I N -0.050 120.867 120.570 0.578 0.000 2.614 74 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 74 I C 2.599 179.022 176.117 0.509 0.000 1.189 74 I CA 1.641 63.296 61.300 0.592 0.000 1.462 74 I CB -0.845 37.425 38.000 0.451 0.000 1.092 74 I HN -0.130 nan 8.210 nan 0.000 0.442 75 S N 0.132 116.131 115.700 0.499 0.000 2.348 75 S HA -0.271 4.199 4.470 -0.000 0.000 0.221 75 S C 2.117 176.922 174.600 0.343 0.000 1.033 75 S CA 1.871 60.294 58.200 0.371 0.000 1.010 75 S CB -0.486 62.854 63.200 0.232 0.000 0.891 75 S HN 0.657 nan 8.310 nan 0.000 0.442 76 H N 1.444 120.633 119.070 0.199 0.000 2.352 76 H HA 0.117 4.672 4.556 -0.000 0.000 0.299 76 H C 2.419 177.836 175.328 0.149 0.000 1.097 76 H CA 1.408 57.507 56.048 0.086 0.000 1.311 76 H CB -0.932 28.745 29.762 -0.141 0.000 1.377 76 H HN 0.504 nan 8.280 nan 0.000 0.504 77 A N 0.483 123.553 122.820 0.418 0.000 1.933 77 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 77 A C 2.182 179.964 177.584 0.330 0.000 1.175 77 A CA 1.478 53.717 52.037 0.337 0.000 0.628 77 A CB -0.949 18.292 19.000 0.400 0.000 0.814 77 A HN 0.423 nan 8.150 nan 0.000 0.444 78 F N 0.096 120.191 119.950 0.242 0.000 2.146 78 F HA -0.169 4.357 4.527 -0.000 0.000 0.298 78 F C 2.423 178.384 175.800 0.268 0.000 1.096 78 F CA 1.303 59.442 58.000 0.232 0.000 1.275 78 F CB -0.707 38.382 39.000 0.147 0.000 1.008 78 F HN 0.283 nan 8.300 nan 0.000 0.480 79 c N 0.564 119.203 118.600 0.065 0.000 2.413 79 c HA -0.212 4.358 4.570 -0.000 0.000 0.277 79 c C 2.754 176.884 174.090 0.067 0.000 1.265 79 c CA 1.486 57.811 56.329 -0.007 0.000 1.752 79 c CB -1.233 41.328 42.510 0.086 0.000 1.998 79 c HN 0.569 nan 8.230 nan 0.000 0.489 80 Q N -1.244 118.569 119.800 0.022 0.000 2.079 80 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 80 Q C 2.270 178.425 176.000 0.259 0.000 0.974 80 Q CA 1.588 57.325 55.803 -0.110 0.000 0.840 80 Q CB -0.315 28.121 28.738 -0.503 0.000 0.898 80 Q HN 0.834 nan 8.270 nan 0.000 0.430 81 W N 0.637 121.968 121.300 0.051 0.000 2.338 81 W HA -0.241 4.419 4.660 -0.000 0.000 0.304 81 W C 1.821 178.251 176.519 -0.148 0.000 1.212 81 W CA 1.245 58.590 57.345 -0.000 0.000 1.264 81 W CB -0.387 29.063 29.460 -0.018 0.000 1.142 81 W HN 0.174 nan 8.180 nan 0.000 0.512 82 F N 0.953 120.766 119.950 -0.228 0.000 2.134 82 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 82 F C 2.177 177.874 175.800 -0.171 0.000 1.097 82 F CA 2.397 60.210 58.000 -0.312 0.000 1.264 82 F CB -0.830 37.836 39.000 -0.557 0.000 1.001 82 F HN -0.314 nan 8.300 nan 0.000 0.479 83 V N 1.154 121.125 119.914 0.095 0.000 2.343 83 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 83 V C 2.611 178.661 176.094 -0.073 0.000 1.051 83 V CA 2.311 64.662 62.300 0.084 0.000 1.036 83 V CB -0.807 31.248 31.823 0.387 0.000 0.654 83 V HN 0.347 nan 8.190 nan 0.000 0.451 84 R N -0.162 120.297 120.500 -0.068 0.000 2.081 84 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 84 R C 2.352 178.422 176.300 -0.384 0.000 1.131 84 R CA 1.504 57.442 56.100 -0.269 0.000 0.960 84 R CB -0.165 29.708 30.300 -0.712 0.000 0.856 84 R HN 0.454 nan 8.270 nan 0.000 0.436 85 E N 0.422 120.333 120.200 -0.483 0.000 2.085 85 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 85 E C 1.831 178.241 176.600 -0.318 0.000 0.994 85 E CA 1.387 57.547 56.400 -0.400 0.000 0.801 85 E CB -0.264 29.237 29.700 -0.332 0.000 0.743 85 E HN 0.470 nan 8.360 nan 0.000 0.453 86 A N 1.124 123.682 122.820 -0.437 0.000 1.855 86 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 86 A C 2.525 180.044 177.584 -0.108 0.000 1.191 86 A CA 2.036 53.870 52.037 -0.338 0.000 0.613 86 A CB -0.802 17.879 19.000 -0.531 0.000 0.829 86 A HN 0.214 nan 8.150 nan 0.000 0.442 87 V N -2.362 117.482 119.914 -0.116 0.000 2.809 87 V HA -0.027 4.093 4.120 -0.000 0.000 0.256 87 V C 2.007 178.117 176.094 0.027 0.000 1.080 87 V CA 1.652 63.928 62.300 -0.039 0.000 1.102 87 V CB -0.688 31.094 31.823 -0.069 0.000 0.705 87 V HN 0.433 nan 8.190 nan 0.000 0.475 88 L N 1.154 122.359 121.223 -0.031 0.000 2.298 88 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 88 L C 2.678 179.590 176.870 0.070 0.000 1.084 88 L CA 1.442 56.276 54.840 -0.010 0.000 0.816 88 L CB -0.527 41.446 42.059 -0.143 0.000 0.967 88 L HN 0.568 nan 8.230 nan 0.000 0.460 89 T N -4.096 110.487 114.554 0.048 0.000 3.065 89 T HA -0.070 4.280 4.350 -0.000 0.000 0.252 89 T C 0.626 175.435 174.700 0.182 0.000 1.099 89 T CA -0.221 61.942 62.100 0.105 0.000 1.063 89 T CB -0.397 68.474 68.868 0.005 0.000 0.948 89 T HN 0.087 nan 8.240 nan 0.000 0.506 90 Y N 2.607 122.943 120.300 0.059 0.000 2.717 90 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 90 Y C 1.469 177.352 175.900 -0.029 0.000 1.217 90 Y CA 0.744 58.853 58.100 0.014 0.000 1.506 90 Y CB -0.177 38.282 38.460 -0.002 0.000 1.268 90 Y HN 0.415 nan 8.280 nan 0.000 0.561 91 G N 3.705 111.999 108.800 -0.842 0.000 2.199 91 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 91 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 91 G C 0.401 174.940 174.900 -0.601 0.000 0.982 91 G CA 0.718 45.358 45.100 -0.767 0.000 0.632 91 G HN 0.729 nan 8.290 nan 0.000 0.529 92 Y N -0.166 120.004 120.300 -0.216 0.000 2.609 92 Y HA 0.428 4.978 4.550 -0.000 0.000 0.281 92 Y C 1.401 177.220 175.900 -0.135 0.000 1.132 92 Y CA 0.540 58.554 58.100 -0.142 0.000 1.264 92 Y CB 0.650 39.050 38.460 -0.099 0.000 1.325 92 Y HN 0.236 nan 8.280 nan 0.000 0.514 93 E N 0.872 121.082 120.200 0.017 0.000 2.183 93 E HA 0.157 4.507 4.350 -0.000 0.000 0.271 93 E C 0.636 177.155 176.600 -0.135 0.000 0.919 93 E CA 0.322 56.700 56.400 -0.036 0.000 0.781 93 E CB 1.883 31.580 29.700 -0.004 0.000 1.140 93 E HN 0.275 nan 8.360 nan 0.000 0.402 94 S N 4.423 120.016 115.700 -0.179 0.000 2.370 94 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 94 S C 1.520 175.890 174.600 -0.383 0.000 1.033 94 S CA 1.040 59.067 58.200 -0.287 0.000 1.011 94 S CB -0.385 62.607 63.200 -0.347 0.000 0.852 94 S HN 0.624 nan 8.310 nan 0.000 0.457 95 H N 0.418 119.300 119.070 -0.313 0.000 2.299 95 H HA 0.089 4.645 4.556 -0.000 0.000 0.302 95 H C 2.216 176.896 175.328 -1.080 0.000 1.078 95 H CA 1.851 57.505 56.048 -0.656 0.000 1.323 95 H CB -0.522 28.887 29.762 -0.588 0.000 1.381 95 H HN 0.463 nan 8.280 nan 0.000 0.498 96 M N 0.851 120.145 119.600 -0.510 0.000 2.213 96 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 96 M C 2.009 178.325 176.300 0.027 0.000 1.062 96 M CA 1.363 56.530 55.300 -0.221 0.000 1.105 96 M CB -0.423 32.182 32.600 0.010 0.000 1.385 96 M HN 0.039 nan 8.290 nan 0.000 0.417 97 T N -0.021 114.479 114.554 -0.090 0.000 2.708 97 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 97 T C 1.693 176.438 174.700 0.075 0.000 1.037 97 T CA 1.790 63.840 62.100 -0.084 0.000 1.146 97 T CB -0.320 68.352 68.868 -0.327 0.000 0.865 97 T HN 0.592 nan 8.240 nan 0.000 0.435 98 E N 0.363 120.541 120.200 -0.036 0.000 2.077 98 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 98 E C 1.912 178.670 176.600 0.263 0.000 0.989 98 E CA 1.024 57.462 56.400 0.063 0.000 0.800 98 E CB -0.265 29.437 29.700 0.003 0.000 0.746 98 E HN 0.626 nan 8.360 nan 0.000 0.452 99 F N -0.061 119.986 119.950 0.162 0.000 2.065 99 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 99 F C 2.199 178.081 175.800 0.136 0.000 1.112 99 F CA 0.152 58.257 58.000 0.174 0.000 1.212 99 F CB -0.111 39.087 39.000 0.331 0.000 0.975 99 F HN 0.167 nan 8.300 nan 0.000 0.476 100 L N -0.042 121.432 121.223 0.419 0.000 2.418 100 L HA -0.080 4.260 4.340 -0.000 0.000 0.218 100 L C 1.751 178.705 176.870 0.140 0.000 1.125 100 L CA 1.037 56.020 54.840 0.238 0.000 0.835 100 L CB -1.149 40.997 42.059 0.145 0.000 0.953 100 L HN 0.021 nan 8.230 nan 0.000 0.454 101 N N -0.599 118.233 118.700 0.220 0.000 2.171 101 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 101 N C 1.866 177.424 175.510 0.081 0.000 1.021 101 N CA 0.837 53.976 53.050 0.148 0.000 0.854 101 N CB 0.041 38.618 38.487 0.151 0.000 0.994 101 N HN 0.131 nan 8.380 nan 0.000 0.426 102 K N 0.531 120.984 120.400 0.088 0.000 2.166 102 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 102 K C 0.323 176.929 176.600 0.009 0.000 1.052 102 K CA 0.453 56.768 56.287 0.047 0.000 0.969 102 K CB 0.094 32.628 32.500 0.057 0.000 0.761 102 K HN 0.187 nan 8.250 nan 0.000 0.459 103 L N -1.309 119.907 121.223 -0.012 0.000 2.283 103 L HA 0.607 4.947 4.340 -0.000 0.000 0.259 103 L C -0.757 176.034 176.870 -0.131 0.000 1.027 103 L CA -0.994 53.790 54.840 -0.093 0.000 0.828 103 L CB 0.921 42.871 42.059 -0.182 0.000 1.380 103 L HN -0.275 nan 8.230 nan 0.000 0.425 104 D N 0.274 120.565 120.400 -0.182 0.000 2.181 104 D HA 0.446 5.086 4.640 -0.000 0.000 0.248 104 D C -1.221 174.904 176.300 -0.292 0.000 1.020 104 D CA 0.266 54.137 54.000 -0.214 0.000 0.891 104 D CB 1.758 42.365 40.800 -0.322 0.000 1.187 104 D HN 0.382 nan 8.370 nan 0.000 0.443 105 F N 1.271 121.196 119.950 -0.043 0.000 2.385 105 F HA 0.237 4.763 4.527 -0.000 0.000 0.360 105 F C 0.135 175.890 175.800 -0.075 0.000 1.122 105 F CA -0.766 57.248 58.000 0.023 0.000 1.090 105 F CB 0.741 39.867 39.000 0.209 0.000 1.150 105 F HN 0.187 nan 8.300 nan 0.000 0.472 106 Y N 3.337 123.759 120.300 0.204 0.000 2.425 106 Y HA 0.423 4.973 4.550 -0.000 0.000 0.347 106 Y C -0.216 175.539 175.900 -0.243 0.000 0.976 106 Y CA -0.706 57.416 58.100 0.037 0.000 1.190 106 Y CB 0.869 39.431 38.460 0.169 0.000 1.136 106 Y HN 0.163 nan 8.280 nan 0.000 0.517 107 V N 6.525 126.447 119.914 0.014 0.000 2.357 107 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 107 V C -0.320 175.739 176.094 -0.058 0.000 1.018 107 V CA -0.859 61.395 62.300 -0.076 0.000 0.841 107 V CB 1.597 33.463 31.823 0.072 0.000 0.991 107 V HN 0.609 nan 8.190 nan 0.000 0.437 108 L N 8.686 129.818 121.223 -0.151 0.000 2.297 108 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 108 L C -1.196 175.721 176.870 0.079 0.000 1.040 108 L CA -1.796 53.042 54.840 -0.002 0.000 0.867 108 L CB 2.147 44.220 42.059 0.023 0.000 1.244 108 L HN 0.432 nan 8.230 nan 0.000 0.433 109 P HA -0.082 nan 4.420 nan 0.000 0.217 109 P C 0.008 177.379 177.300 0.118 0.000 1.151 109 P CA 0.856 64.071 63.100 0.192 0.000 0.828 109 P CB 0.461 32.367 31.700 0.343 0.000 0.788 110 V N 1.601 121.601 119.914 0.144 0.000 2.532 110 V HA 0.116 4.235 4.120 -0.000 0.000 0.294 110 V C 1.121 177.174 176.094 -0.068 0.000 1.036 110 V CA -0.462 61.828 62.300 -0.015 0.000 0.876 110 V CB 2.099 33.937 31.823 0.026 0.000 1.012 110 V HN -0.063 nan 8.190 nan 0.000 0.432 111 L N 3.534 124.700 121.223 -0.095 0.000 2.049 111 L HA 0.223 4.563 4.340 -0.000 0.000 0.203 111 L C 1.208 177.972 176.870 -0.176 0.000 1.074 111 L CA 1.923 56.682 54.840 -0.135 0.000 0.749 111 L CB -0.171 41.744 42.059 -0.241 0.000 0.907 111 L HN 0.817 nan 8.230 nan 0.000 0.439 112 N N 0.963 119.580 118.700 -0.137 0.000 3.188 112 N HA 0.100 4.839 4.740 -0.000 0.000 0.279 112 N C 1.064 176.573 175.510 -0.003 0.000 1.213 112 N CA 0.060 53.081 53.050 -0.049 0.000 1.138 112 N CB -0.267 38.249 38.487 0.049 0.000 1.417 112 N HN 0.289 nan 8.380 nan 0.000 0.526 113 I N 0.056 120.518 120.570 -0.181 0.000 2.252 113 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 113 I C 1.261 177.298 176.117 -0.133 0.000 1.102 113 I CA 0.798 61.877 61.300 -0.369 0.000 1.385 113 I CB 0.064 37.541 38.000 -0.872 0.000 1.064 113 I HN 0.267 nan 8.210 nan 0.000 0.414 114 D N 0.988 121.356 120.400 -0.053 0.000 2.097 114 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 114 D C 2.234 178.616 176.300 0.137 0.000 0.989 114 D CA 1.660 55.683 54.000 0.038 0.000 0.827 114 D CB -0.670 40.168 40.800 0.063 0.000 0.966 114 D HN 0.387 nan 8.370 nan 0.000 0.456 115 G N -0.488 108.445 108.800 0.222 0.000 2.408 115 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.217 115 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.217 115 G C 1.592 176.795 174.900 0.504 0.000 1.150 115 G CA 0.517 45.866 45.100 0.414 0.000 0.776 115 G HN 0.245 nan 8.290 nan 0.000 0.542 116 Y N 1.381 121.864 120.300 0.306 0.000 2.145 116 Y HA -0.063 4.487 4.550 -0.000 0.000 0.286 116 Y C 2.613 178.725 175.900 0.354 0.000 1.145 116 Y CA 1.075 59.379 58.100 0.339 0.000 1.148 116 Y CB -0.297 38.305 38.460 0.236 0.000 0.981 116 Y HN 0.185 nan 8.280 nan 0.000 0.507 117 I N -1.238 119.461 120.570 0.214 0.000 2.208 117 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 117 I C 2.038 178.275 176.117 0.198 0.000 1.097 117 I CA 1.749 63.129 61.300 0.134 0.000 1.363 117 I CB -0.599 37.482 38.000 0.134 0.000 1.051 117 I HN 0.208 nan 8.210 nan 0.000 0.413 118 Y N 1.765 122.117 120.300 0.087 0.000 2.274 118 Y HA -0.266 4.283 4.550 -0.000 0.000 0.290 118 Y C 2.913 178.885 175.900 0.120 0.000 1.145 118 Y CA 1.927 60.038 58.100 0.018 0.000 1.203 118 Y CB -0.451 37.892 38.460 -0.195 0.000 0.984 118 Y HN 0.312 nan 8.280 nan 0.000 0.533 119 T N -4.240 110.508 114.554 0.323 0.000 2.995 119 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 119 T C 1.529 176.372 174.700 0.238 0.000 1.091 119 T CA 1.049 63.337 62.100 0.313 0.000 1.128 119 T CB -0.643 68.557 68.868 0.553 0.000 0.891 119 T HN 0.420 nan 8.240 nan 0.000 0.492 120 W N 2.144 123.471 121.300 0.044 0.000 2.576 120 W HA 0.145 4.805 4.660 -0.000 0.000 0.275 120 W C 2.886 179.383 176.519 -0.036 0.000 1.241 120 W CA 1.116 58.464 57.345 0.005 0.000 1.328 120 W CB -0.170 29.174 29.460 -0.192 0.000 1.092 120 W HN 0.434 nan 8.180 nan 0.000 0.586 121 T N -3.626 110.990 114.554 0.104 0.000 3.031 121 T HA 0.142 4.491 4.350 -0.000 0.000 0.254 121 T C 1.556 176.161 174.700 -0.160 0.000 1.060 121 T CA 0.722 62.814 62.100 -0.013 0.000 1.135 121 T CB 0.196 69.047 68.868 -0.028 0.000 0.896 121 T HN -0.211 nan 8.240 nan 0.000 0.472 122 K N 0.403 120.599 120.400 -0.339 0.000 2.638 122 K HA 0.298 4.618 4.320 -0.000 0.000 0.207 122 K C -0.137 176.280 176.600 -0.306 0.000 1.429 122 K CA 0.074 56.086 56.287 -0.457 0.000 0.957 122 K CB -0.114 31.776 32.500 -1.017 0.000 1.733 122 K HN 0.208 nan 8.250 nan 0.000 0.474 123 N N 1.693 120.207 118.700 -0.311 0.000 2.573 123 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 123 N C 0.381 175.944 175.510 0.089 0.000 1.029 123 N CA 0.039 53.083 53.050 -0.010 0.000 0.882 123 N CB 1.581 40.202 38.487 0.223 0.000 1.204 123 N HN -0.093 nan 8.380 nan 0.000 0.519 124 R N 3.179 123.671 120.500 -0.015 0.000 2.193 124 R HA 0.119 4.459 4.340 -0.000 0.000 0.229 124 R C 0.958 177.213 176.300 -0.075 0.000 1.110 124 R CA 1.545 57.578 56.100 -0.111 0.000 0.988 124 R CB 0.023 30.165 30.300 -0.263 0.000 0.871 124 R HN 0.533 nan 8.270 nan 0.000 0.458 125 M N -0.527 119.088 119.600 0.023 0.000 2.453 125 M HA 0.082 4.562 4.480 -0.000 0.000 0.239 125 M C -0.344 175.984 176.300 0.047 0.000 1.151 125 M CA -0.380 54.914 55.300 -0.011 0.000 0.989 125 M CB -0.622 31.979 32.600 0.001 0.000 1.548 125 M HN 0.183 nan 8.290 nan 0.000 0.479 126 W N 1.913 123.241 121.300 0.047 0.000 2.193 126 W HA -0.013 4.647 4.660 -0.000 0.000 0.338 126 W C 1.065 177.625 176.519 0.069 0.000 1.310 126 W CA 0.736 58.147 57.345 0.109 0.000 1.243 126 W CB 0.754 30.378 29.460 0.274 0.000 1.165 126 W HN 0.325 nan 8.180 nan 0.000 0.566 127 R N 2.786 122.874 120.500 -0.687 0.000 2.302 127 R HA 0.094 4.434 4.340 -0.000 0.000 0.187 127 R C 0.504 176.694 176.300 -0.183 0.000 0.904 127 R CA 0.138 56.022 56.100 -0.359 0.000 1.105 127 R CB 0.201 30.228 30.300 -0.454 0.000 1.239 127 R HN 0.313 nan 8.270 nan 0.000 0.620 128 K N 1.001 121.091 120.400 -0.517 0.000 2.273 128 K HA 0.111 4.431 4.320 -0.000 0.000 0.240 128 K C 0.346 177.138 176.600 0.321 0.000 1.056 128 K CA 0.221 56.483 56.287 -0.042 0.000 0.910 128 K CB 0.559 32.997 32.500 -0.103 0.000 1.196 128 K HN 0.180 nan 8.250 nan 0.000 0.509 129 T N -0.936 113.772 114.554 0.257 0.000 2.652 129 T HA 0.115 4.465 4.350 -0.000 0.000 0.319 129 T C 0.800 175.667 174.700 0.278 0.000 1.029 129 T CA -0.300 61.935 62.100 0.225 0.000 0.990 129 T CB 0.431 69.344 68.868 0.075 0.000 1.098 129 T HN 0.368 nan 8.240 nan 0.000 0.520 130 R N 0.356 120.885 120.500 0.048 0.000 2.629 130 R HA 0.258 4.598 4.340 -0.000 0.000 0.386 130 R C 0.617 176.670 176.300 -0.413 0.000 1.071 130 R CA -0.207 55.808 56.100 -0.141 0.000 1.104 130 R CB -0.190 29.996 30.300 -0.190 0.000 1.370 130 R HN 0.855 nan 8.270 nan 0.000 0.574 131 S N 0.381 115.726 115.700 -0.592 0.000 2.603 131 S HA 0.198 4.668 4.470 -0.000 0.000 0.268 131 S C 0.687 174.813 174.600 -0.790 0.000 1.317 131 S CA -0.471 56.898 58.200 -1.386 0.000 1.012 131 S CB 1.145 63.858 63.200 -0.812 0.000 0.926 131 S HN 0.252 nan 8.310 nan 0.000 0.539 132 T N 0.778 114.860 114.554 -0.786 0.000 2.899 132 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 132 T C -0.399 174.225 174.700 -0.127 0.000 1.033 132 T CA -0.888 61.060 62.100 -0.254 0.000 1.084 132 T CB 0.040 68.879 68.868 -0.049 0.000 0.979 132 T HN 0.656 nan 8.240 nan 0.000 0.532 133 N N 0.781 119.443 118.700 -0.063 0.000 2.342 133 N HA 0.489 5.228 4.740 -0.000 0.000 0.293 133 N C -0.493 175.010 175.510 -0.012 0.000 1.026 133 N CA -0.546 52.492 53.050 -0.019 0.000 0.857 133 N CB 1.941 40.393 38.487 -0.058 0.000 1.256 133 N HN 0.979 nan 8.380 nan 0.000 0.484 134 A N 0.698 123.526 122.820 0.014 0.000 2.545 134 A HA 0.434 4.754 4.320 -0.000 0.000 0.253 134 A C 1.317 178.901 177.584 -0.001 0.000 1.074 134 A CA 0.858 52.903 52.037 0.015 0.000 0.760 134 A CB -0.685 18.331 19.000 0.028 0.000 1.005 134 A HN 0.973 nan 8.150 nan 0.000 0.506 135 G N 1.334 110.133 108.800 -0.002 0.000 2.143 135 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.248 135 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.248 135 G C 0.358 175.246 174.900 -0.020 0.000 0.991 135 G CA 0.905 46.000 45.100 -0.008 0.000 0.689 135 G HN 1.976 nan 8.290 nan 0.000 0.522 136 T N -1.807 112.729 114.554 -0.029 0.000 2.868 136 T HA 0.600 4.950 4.350 -0.000 0.000 0.306 136 T C 1.466 176.145 174.700 -0.033 0.000 1.224 136 T CA 1.099 63.175 62.100 -0.039 0.000 1.012 136 T CB 1.160 69.986 68.868 -0.071 0.000 1.221 136 T HN 0.821 nan 8.240 nan 0.000 0.499 137 T N -0.294 114.244 114.554 -0.027 0.000 3.088 137 T HA 0.147 4.496 4.350 -0.000 0.000 0.259 137 T C 1.060 175.748 174.700 -0.020 0.000 1.122 137 T CA 0.084 62.173 62.100 -0.018 0.000 1.095 137 T CB -0.779 68.084 68.868 -0.007 0.000 0.930 137 T HN 0.570 nan 8.240 nan 0.000 0.508 138 c N 2.909 121.489 118.600 -0.032 0.000 2.637 138 c HA 0.460 5.030 4.570 -0.000 0.000 0.418 138 c C 0.603 174.682 174.090 -0.018 0.000 1.319 138 c CA -1.158 55.159 56.329 -0.020 0.000 1.949 138 c CB -0.989 41.484 42.510 -0.062 0.000 2.639 138 c HN 0.472 nan 8.230 nan 0.000 0.594 139 I N 3.127 123.730 120.570 0.054 0.000 2.412 139 I HA 0.643 4.813 4.170 -0.000 0.000 0.296 139 I C 0.674 176.903 176.117 0.187 0.000 0.987 139 I CA 0.820 62.148 61.300 0.047 0.000 1.180 139 I CB 0.590 38.560 38.000 -0.051 0.000 1.340 139 I HN 1.024 nan 8.210 nan 0.000 0.455 140 G N 4.367 113.227 108.800 0.100 0.000 2.675 140 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 140 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 140 G C -0.706 174.324 174.900 0.217 0.000 1.215 140 G CA -0.950 44.258 45.100 0.180 0.000 0.777 140 G HN 0.642 nan 8.290 nan 0.000 0.638 141 T N 1.022 115.684 114.554 0.181 0.000 2.893 141 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 141 T C -0.575 174.199 174.700 0.124 0.000 1.028 141 T CA -0.394 61.815 62.100 0.182 0.000 0.995 141 T CB 1.873 70.773 68.868 0.054 0.000 1.051 141 T HN 0.744 nan 8.240 nan 0.000 0.470 142 D N 3.397 123.870 120.400 0.121 0.000 2.338 142 D HA 0.153 4.793 4.640 -0.000 0.000 0.255 142 D C -1.150 175.292 176.300 0.236 0.000 1.237 142 D CA -2.147 51.966 54.000 0.189 0.000 0.883 142 D CB 1.350 42.254 40.800 0.173 0.000 1.087 142 D HN 0.098 nan 8.370 nan 0.000 0.485 143 P HA -0.131 nan 4.420 nan 0.000 0.220 143 P C 0.686 178.318 177.300 0.554 0.000 1.148 143 P CA 0.694 63.938 63.100 0.240 0.000 0.803 143 P CB 0.386 32.106 31.700 0.034 0.000 0.782 144 N N -0.410 118.666 118.700 0.625 0.000 2.313 144 N HA 0.020 4.759 4.740 -0.000 0.000 0.207 144 N C 0.868 176.635 175.510 0.429 0.000 1.141 144 N CA 0.073 53.477 53.050 0.590 0.000 0.830 144 N CB -0.233 38.504 38.487 0.415 0.000 1.008 144 N HN -0.130 nan 8.380 nan 0.000 0.481 145 R N -0.809 119.914 120.500 0.371 0.000 2.535 145 R HA 0.231 4.571 4.340 -0.000 0.000 0.323 145 R C 0.383 176.892 176.300 0.349 0.000 0.979 145 R CA -0.057 56.207 56.100 0.273 0.000 1.120 145 R CB -0.332 30.048 30.300 0.134 0.000 1.306 145 R HN 0.275 nan 8.270 nan 0.000 0.540 146 N N -0.007 118.897 118.700 0.340 0.000 2.203 146 N HA 0.112 4.851 4.740 -0.000 0.000 0.207 146 N C -0.653 174.750 175.510 -0.179 0.000 1.130 146 N CA -0.039 53.084 53.050 0.121 0.000 0.861 146 N CB 0.457 38.890 38.487 -0.090 0.000 1.005 146 N HN -0.108 nan 8.380 nan 0.000 0.507 147 F N 0.688 120.671 119.950 0.056 0.000 2.403 147 F HA 0.184 4.711 4.527 -0.000 0.000 0.326 147 F C 0.942 176.715 175.800 -0.045 0.000 1.081 147 F CA -0.846 57.072 58.000 -0.138 0.000 1.041 147 F CB 0.808 39.736 39.000 -0.120 0.000 1.234 147 F HN -0.131 nan 8.300 nan 0.000 0.503 148 D N 1.767 122.172 120.400 0.009 0.000 2.801 148 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 148 D C -0.858 175.613 176.300 0.285 0.000 1.128 148 D CA 0.204 54.267 54.000 0.106 0.000 1.003 148 D CB -0.410 40.426 40.800 0.060 0.000 1.110 148 D HN 0.527 nan 8.370 nan 0.000 0.477 149 A N 0.988 123.935 122.820 0.212 0.000 2.545 149 A HA 0.593 4.913 4.320 -0.000 0.000 0.300 149 A C 1.030 178.351 177.584 -0.438 0.000 1.252 149 A CA -0.355 51.642 52.037 -0.067 0.000 0.753 149 A CB 0.572 19.683 19.000 0.184 0.000 1.144 149 A HN 0.430 nan 8.150 nan 0.000 0.457 150 G N 1.172 109.611 108.800 -0.600 0.000 2.390 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.299 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.299 150 G C 0.239 175.097 174.900 -0.069 0.000 1.002 150 G CA 0.634 45.501 45.100 -0.388 0.000 0.979 150 G HN 1.571 nan 8.290 nan 0.000 0.513 151 W N -0.843 120.379 121.300 -0.131 0.000 2.476 151 W HA 0.278 4.938 4.660 -0.000 0.000 0.338 151 W C 1.282 177.772 176.519 -0.048 0.000 1.328 151 W CA 0.539 57.845 57.345 -0.066 0.000 1.300 151 W CB -0.206 29.216 29.460 -0.063 0.000 1.252 151 W HN 0.984 nan 8.180 nan 0.000 0.568 152 c N 4.771 122.949 118.600 -0.704 0.000 4.326 152 c HA -0.318 4.252 4.570 -0.000 0.000 0.284 152 c C 2.128 175.981 174.090 -0.394 0.000 1.419 152 c CA 2.112 57.972 56.329 -0.781 0.000 1.920 152 c CB -2.521 39.111 42.510 -1.462 0.000 1.306 152 c HN 0.936 nan 8.230 nan 0.000 0.786 153 T N -4.108 110.316 114.554 -0.216 0.000 3.043 153 T HA 0.295 4.645 4.350 -0.000 0.000 0.263 153 T C 0.623 175.276 174.700 -0.078 0.000 1.094 153 T CA 1.500 63.529 62.100 -0.117 0.000 1.127 153 T CB 0.338 69.178 68.868 -0.047 0.000 0.905 153 T HN 0.886 nan 8.240 nan 0.000 0.490 154 T N -0.922 113.590 114.554 -0.069 0.000 2.885 154 T HA 0.490 4.840 4.350 -0.000 0.000 0.322 154 T C 0.449 175.119 174.700 -0.050 0.000 1.387 154 T CA 0.313 62.383 62.100 -0.050 0.000 1.041 154 T CB 0.984 69.833 68.868 -0.032 0.000 1.287 154 T HN 0.831 nan 8.240 nan 0.000 0.491 155 G N 1.263 110.028 108.800 -0.058 0.000 2.225 155 G HA2 0.171 4.131 3.960 -0.000 0.000 0.267 155 G HA3 0.171 4.131 3.960 -0.000 0.000 0.267 155 G C 0.165 175.017 174.900 -0.080 0.000 1.024 155 G CA 0.403 45.459 45.100 -0.074 0.000 0.784 155 G HN 1.396 nan 8.290 nan 0.000 0.507 156 A N -1.317 121.449 122.820 -0.090 0.000 2.515 156 A HA 0.895 5.215 4.320 -0.000 0.000 0.298 156 A C -0.099 177.430 177.584 -0.092 0.000 1.059 156 A CA 0.549 52.529 52.037 -0.094 0.000 0.698 156 A CB 1.637 20.552 19.000 -0.142 0.000 1.289 156 A HN 1.527 nan 8.150 nan 0.000 0.404 157 S N -0.321 115.353 115.700 -0.043 0.000 2.565 157 S HA 0.514 4.984 4.470 -0.000 0.000 0.290 157 S C 1.141 175.790 174.600 0.081 0.000 1.150 157 S CA 0.320 58.523 58.200 0.005 0.000 1.058 157 S CB 0.836 64.055 63.200 0.032 0.000 1.032 157 S HN 1.341 nan 8.310 nan 0.000 0.510 158 T N 0.132 114.727 114.554 0.067 0.000 3.107 158 T HA 0.177 4.527 4.350 -0.000 0.000 0.249 158 T C 0.127 174.942 174.700 0.191 0.000 1.096 158 T CA -0.187 62.003 62.100 0.150 0.000 1.012 158 T CB -0.147 68.740 68.868 0.032 0.000 0.977 158 T HN 0.489 nan 8.240 nan 0.000 0.527 159 D N 2.769 123.213 120.400 0.073 0.000 2.317 159 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 159 D C -1.557 174.518 176.300 -0.374 0.000 1.112 159 D CA -2.513 51.417 54.000 -0.117 0.000 0.840 159 D CB 2.221 42.977 40.800 -0.074 0.000 1.078 159 D HN -0.007 nan 8.370 nan 0.000 0.486 160 P HA -0.069 nan 4.420 nan 0.000 0.225 160 P C 1.031 178.080 177.300 -0.418 0.000 1.148 160 P CA 0.479 62.888 63.100 -1.151 0.000 0.779 160 P CB 0.132 31.301 31.700 -0.886 0.000 0.780 161 c N -0.721 117.731 118.600 -0.246 0.000 2.576 161 c HA 0.163 4.733 4.570 -0.000 0.000 0.267 161 c C 0.813 174.853 174.090 -0.083 0.000 1.364 161 c CA -0.097 56.162 56.329 -0.117 0.000 1.723 161 c CB -1.431 41.029 42.510 -0.083 0.000 1.778 161 c HN 0.196 nan 8.230 nan 0.000 0.572 162 D N 0.677 121.028 120.400 -0.081 0.000 2.229 162 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 162 D C 0.995 177.264 176.300 -0.052 0.000 1.027 162 D CA -0.313 53.656 54.000 -0.053 0.000 0.923 162 D CB 0.591 41.375 40.800 -0.027 0.000 1.174 162 D HN 0.150 nan 8.370 nan 0.000 0.443 163 E N -0.169 119.972 120.200 -0.098 0.000 2.268 163 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 163 E C 1.004 177.550 176.600 -0.091 0.000 0.995 163 E CA 0.914 57.220 56.400 -0.157 0.000 0.836 163 E CB -0.011 29.573 29.700 -0.193 0.000 0.763 163 E HN 0.510 nan 8.360 nan 0.000 0.491 164 T N -2.135 112.399 114.554 -0.033 0.000 3.215 164 T HA 0.042 4.392 4.350 -0.000 0.000 0.271 164 T C 0.277 175.016 174.700 0.064 0.000 1.012 164 T CA -0.688 61.413 62.100 0.002 0.000 0.899 164 T CB -0.667 68.175 68.868 -0.043 0.000 1.089 164 T HN -0.056 nan 8.240 nan 0.000 0.552 165 Y N 2.491 122.767 120.300 -0.039 0.000 2.805 165 Y HA 0.137 4.687 4.550 -0.000 0.000 0.331 165 Y C 1.574 177.493 175.900 0.031 0.000 1.241 165 Y CA -1.367 56.722 58.100 -0.018 0.000 1.546 165 Y CB 0.202 38.655 38.460 -0.013 0.000 1.248 165 Y HN 0.547 nan 8.280 nan 0.000 0.559 166 c N 4.240 122.593 118.600 -0.411 0.000 2.618 166 c HA 0.646 5.216 4.570 -0.000 0.000 0.264 166 c C 1.088 175.019 174.090 -0.265 0.000 1.334 166 c CA 0.041 56.198 56.329 -0.287 0.000 1.731 166 c CB -1.560 40.699 42.510 -0.417 0.000 1.852 166 c HN 1.440 nan 8.230 nan 0.000 0.566 167 G N 0.883 108.979 108.800 -1.175 0.000 2.661 167 G HA2 0.002 3.962 3.960 -0.000 0.000 0.685 167 G HA3 0.002 3.962 3.960 -0.000 0.000 0.685 167 G C 0.460 175.283 174.900 -0.128 0.000 1.298 167 G CA 0.264 44.951 45.100 -0.689 0.000 0.855 167 G HN 1.159 nan 8.290 nan 0.000 0.560 168 S N -0.631 115.109 115.700 0.068 0.000 2.461 168 S HA 0.569 5.039 4.470 -0.000 0.000 0.228 168 S C 1.119 175.791 174.600 0.121 0.000 1.005 168 S CA 1.813 60.118 58.200 0.174 0.000 0.942 168 S CB 0.123 63.392 63.200 0.115 0.000 0.776 168 S HN 2.514 nan 8.310 nan 0.000 0.514 169 A N 0.042 122.772 122.820 -0.150 0.000 2.586 169 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 169 A C -0.566 176.333 177.584 -1.143 0.000 1.062 169 A CA -0.554 51.032 52.037 -0.752 0.000 0.666 169 A CB 0.093 18.841 19.000 -0.420 0.000 1.281 169 A HN 1.016 nan 8.150 nan 0.000 0.421 170 A N 0.438 122.204 122.820 -1.756 0.000 2.540 170 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 170 A C 0.686 177.839 177.584 -0.719 0.000 1.061 170 A CA 1.197 52.459 52.037 -1.292 0.000 0.758 170 A CB -0.750 17.634 19.000 -1.025 0.000 0.991 170 A HN 1.500 nan 8.150 nan 0.000 0.502 171 E N 0.793 120.611 120.200 -0.636 0.000 2.791 171 E HA -0.257 4.093 4.350 -0.000 0.000 0.271 171 E C 1.213 177.593 176.600 -0.368 0.000 1.044 171 E CA 0.735 56.816 56.400 -0.533 0.000 0.814 171 E CB -2.053 27.351 29.700 -0.492 0.000 1.400 171 E HN 1.065 nan 8.360 nan 0.000 0.423 172 S N -0.520 114.981 115.700 -0.333 0.000 2.423 172 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 172 S C 0.827 175.338 174.600 -0.148 0.000 1.014 172 S CA 0.662 58.737 58.200 -0.210 0.000 0.965 172 S CB 0.199 63.300 63.200 -0.166 0.000 0.785 172 S HN 0.190 nan 8.310 nan 0.000 0.495 173 E N 1.640 121.734 120.200 -0.177 0.000 2.313 173 E HA 0.294 4.644 4.350 -0.000 0.000 0.276 173 E C 0.552 177.077 176.600 -0.124 0.000 1.031 173 E CA -0.243 56.084 56.400 -0.121 0.000 0.857 173 E CB 0.965 30.588 29.700 -0.129 0.000 1.040 173 E HN 0.359 nan 8.360 nan 0.000 0.408 174 K N 1.811 122.181 120.400 -0.051 0.000 2.103 174 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 174 K C 1.422 177.969 176.600 -0.088 0.000 1.048 174 K CA 1.564 57.819 56.287 -0.054 0.000 0.930 174 K CB 0.138 32.636 32.500 -0.003 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.444 175 E N -0.375 119.767 120.200 -0.097 0.000 2.072 175 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 175 E C 2.091 178.594 176.600 -0.162 0.000 0.985 175 E CA 1.821 58.148 56.400 -0.122 0.000 0.801 175 E CB -0.265 29.353 29.700 -0.136 0.000 0.750 175 E HN 0.454 nan 8.360 nan 0.000 0.452 176 T N -0.940 113.466 114.554 -0.248 0.000 2.896 176 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 176 T C 1.877 176.323 174.700 -0.423 0.000 1.050 176 T CA 1.064 62.919 62.100 -0.408 0.000 1.140 176 T CB -0.108 68.309 68.868 -0.751 0.000 0.877 176 T HN 0.025 nan 8.240 nan 0.000 0.457 177 K N 1.583 121.783 120.400 -0.333 0.000 2.057 177 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 177 K C 2.585 179.101 176.600 -0.141 0.000 1.049 177 K CA 1.191 57.323 56.287 -0.258 0.000 0.931 177 K CB -0.629 31.755 32.500 -0.195 0.000 0.714 177 K HN 0.394 nan 8.250 nan 0.000 0.440 178 A N 1.542 124.306 122.820 -0.092 0.000 1.902 178 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 178 A C 2.144 179.758 177.584 0.050 0.000 1.181 178 A CA 1.283 53.311 52.037 -0.015 0.000 0.623 178 A CB -0.630 18.358 19.000 -0.020 0.000 0.818 178 A HN 0.414 nan 8.150 nan 0.000 0.443 179 L N -0.936 120.313 121.223 0.044 0.000 2.027 179 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 179 L C 2.988 179.930 176.870 0.120 0.000 1.074 179 L CA 1.317 56.242 54.840 0.141 0.000 0.745 179 L CB -0.481 41.723 42.059 0.241 0.000 0.898 179 L HN 0.447 nan 8.230 nan 0.000 0.433 180 A N -0.415 122.396 122.820 -0.015 0.000 1.902 180 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 180 A C 1.841 179.455 177.584 0.050 0.000 1.181 180 A CA 1.956 53.883 52.037 -0.183 0.000 0.623 180 A CB -0.587 18.087 19.000 -0.544 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.443 181 D N -1.112 119.301 120.400 0.022 0.000 2.104 181 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 181 D C 1.625 177.974 176.300 0.081 0.000 0.994 181 D CA 1.319 55.349 54.000 0.050 0.000 0.830 181 D CB -0.448 40.370 40.800 0.030 0.000 0.959 181 D HN 0.464 nan 8.370 nan 0.000 0.452 182 F N 1.172 121.120 119.950 -0.004 0.000 2.102 182 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 182 F C 2.207 177.983 175.800 -0.040 0.000 1.105 182 F CA 1.164 59.152 58.000 -0.020 0.000 1.239 182 F CB -0.181 38.812 39.000 -0.012 0.000 0.991 182 F HN -0.113 nan 8.300 nan 0.000 0.474 183 I N -0.055 120.556 120.570 0.070 0.000 2.252 183 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 183 I C 2.530 178.627 176.117 -0.032 0.000 1.102 183 I CA 1.195 62.484 61.300 -0.018 0.000 1.385 183 I CB -0.515 37.555 38.000 0.117 0.000 1.064 183 I HN 0.066 nan 8.210 nan 0.000 0.414 184 R N 0.697 121.259 120.500 0.104 0.000 2.105 184 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 184 R C 1.745 178.009 176.300 -0.060 0.000 1.135 184 R CA 1.266 57.396 56.100 0.050 0.000 0.967 184 R CB -0.332 30.050 30.300 0.136 0.000 0.861 184 R HN 0.397 nan 8.270 nan 0.000 0.442 185 N N 0.416 119.041 118.700 -0.125 0.000 2.515 185 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 185 N C -0.374 174.988 175.510 -0.247 0.000 1.109 185 N CA 0.594 53.542 53.050 -0.171 0.000 0.903 185 N CB 0.188 38.568 38.487 -0.180 0.000 0.969 185 N HN 0.172 nan 8.380 nan 0.000 0.450 186 N N 0.034 118.545 118.700 -0.315 0.000 2.573 186 N HA 0.100 4.840 4.740 -0.000 0.000 0.262 186 N C -0.114 175.319 175.510 -0.128 0.000 1.029 186 N CA -0.050 52.830 53.050 -0.284 0.000 0.882 186 N CB 1.708 39.852 38.487 -0.572 0.000 1.204 186 N HN -0.200 nan 8.380 nan 0.000 0.519 187 S N 0.061 115.742 115.700 -0.031 0.000 2.427 187 S HA -0.307 4.162 4.470 -0.000 0.000 0.239 187 S C 1.598 176.213 174.600 0.025 0.000 1.316 187 S CA 2.415 60.611 58.200 -0.007 0.000 1.695 187 S CB -0.717 62.478 63.200 -0.008 0.000 2.284 187 S HN 0.800 nan 8.310 nan 0.000 0.684 188 S N -0.292 115.440 115.700 0.054 0.000 2.599 188 S HA 0.381 4.851 4.470 -0.000 0.000 0.236 188 S C 0.448 175.131 174.600 0.137 0.000 1.077 188 S CA -0.292 57.973 58.200 0.107 0.000 0.906 188 S CB -0.086 63.225 63.200 0.184 0.000 0.804 188 S HN 0.486 nan 8.310 nan 0.000 0.497 189 I N 3.119 123.780 120.570 0.152 0.000 2.494 189 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 189 I C 0.680 176.886 176.117 0.149 0.000 1.106 189 I CA -0.295 61.130 61.300 0.209 0.000 1.369 189 I CB 0.791 38.927 38.000 0.227 0.000 1.410 189 I HN 0.112 nan 8.210 nan 0.000 0.523 190 K N 5.013 125.517 120.400 0.174 0.000 2.373 190 K HA 0.454 4.773 4.320 -0.000 0.000 0.200 190 K C -0.001 176.763 176.600 0.273 0.000 1.054 190 K CA 0.080 56.472 56.287 0.175 0.000 1.065 190 K CB 1.061 33.657 32.500 0.160 0.000 0.886 190 K HN 0.617 nan 8.250 nan 0.000 0.546 191 A N 0.519 123.518 122.820 0.300 0.000 2.549 191 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 191 A C -2.033 175.812 177.584 0.434 0.000 1.061 191 A CA -0.651 51.613 52.037 0.379 0.000 0.690 191 A CB 1.270 20.493 19.000 0.373 0.000 1.287 191 A HN 0.122 nan 8.150 nan 0.000 0.402 192 Y N 1.883 122.366 120.300 0.304 0.000 2.338 192 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 192 Y C -1.550 174.568 175.900 0.363 0.000 0.968 192 Y CA -1.022 57.278 58.100 0.334 0.000 1.123 192 Y CB 1.424 40.021 38.460 0.228 0.000 1.165 192 Y HN 0.595 nan 8.280 nan 0.000 0.452 193 L N 6.202 127.298 121.223 -0.212 0.000 2.376 193 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 193 L C -0.447 176.223 176.870 -0.333 0.000 0.987 193 L CA -0.781 54.002 54.840 -0.094 0.000 0.828 193 L CB 2.187 44.267 42.059 0.035 0.000 1.249 193 L HN 0.634 nan 8.230 nan 0.000 0.409 194 T N 4.370 118.810 114.554 -0.189 0.000 2.812 194 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 194 T C -0.586 174.216 174.700 0.170 0.000 0.990 194 T CA -0.449 61.594 62.100 -0.094 0.000 0.960 194 T CB 0.659 69.448 68.868 -0.132 0.000 0.948 194 T HN 0.245 nan 8.240 nan 0.000 0.438 195 I N 6.230 126.867 120.570 0.113 0.000 2.321 195 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 195 I C 0.587 176.772 176.117 0.113 0.000 0.998 195 I CA -0.544 60.856 61.300 0.167 0.000 1.227 195 I CB 0.836 38.904 38.000 0.114 0.000 1.368 195 I HN 0.704 nan 8.210 nan 0.000 0.466 196 H N 3.283 122.471 119.070 0.196 0.000 2.908 196 H HA 0.689 5.245 4.556 -0.000 0.000 0.350 196 H C -0.414 175.079 175.328 0.274 0.000 1.217 196 H CA -0.598 55.597 56.048 0.245 0.000 1.168 196 H CB 2.656 32.551 29.762 0.222 0.000 1.891 196 H HN 0.628 nan 8.280 nan 0.000 0.566 197 S N 0.003 115.989 115.700 0.476 0.000 2.607 197 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 197 S C -1.432 173.422 174.600 0.424 0.000 1.148 197 S CA -0.860 57.586 58.200 0.411 0.000 0.833 197 S CB 1.917 65.381 63.200 0.440 0.000 1.130 197 S HN 0.619 nan 8.310 nan 0.000 0.470 198 Y N -1.502 118.872 120.300 0.123 0.000 2.659 198 Y HA 0.925 5.475 4.550 -0.000 0.000 0.333 198 Y C 0.675 176.536 175.900 -0.066 0.000 1.064 198 Y CA -0.871 57.228 58.100 -0.003 0.000 1.141 198 Y CB 1.418 39.807 38.460 -0.118 0.000 1.316 198 Y HN 0.735 nan 8.280 nan 0.000 0.509 199 S N -1.473 114.226 115.700 -0.003 0.000 4.575 199 S HA -0.106 4.364 4.470 -0.000 0.000 0.051 199 S C -0.626 173.833 174.600 -0.236 0.000 0.854 199 S CA 0.050 58.178 58.200 -0.120 0.000 1.004 199 S CB -0.839 62.224 63.200 -0.228 0.000 0.457 199 S HN 0.792 nan 8.310 nan 0.000 0.794 200 Q N 0.327 119.887 119.800 -0.400 0.000 2.455 200 Q HA -0.137 4.202 4.340 -0.000 0.000 0.343 200 Q C -0.725 174.695 176.000 -0.967 0.000 1.458 200 Q CA 1.077 56.219 55.803 -1.101 0.000 0.923 200 Q CB -1.182 27.074 28.738 -0.802 0.000 1.149 200 Q HN 0.620 nan 8.270 nan 0.000 0.357 201 M N 0.898 120.168 119.600 -0.551 0.000 2.531 201 M HA 0.609 5.088 4.480 -0.000 0.000 0.286 201 M C -0.645 175.649 176.300 -0.009 0.000 1.232 201 M CA -0.764 54.443 55.300 -0.155 0.000 0.877 201 M CB 2.205 34.704 32.600 -0.168 0.000 1.726 201 M HN 0.161 nan 8.290 nan 0.000 0.463 202 I N 3.562 124.116 120.570 -0.026 0.000 2.382 202 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 202 I C -1.200 174.884 176.117 -0.054 0.000 1.002 202 I CA -0.839 60.305 61.300 -0.261 0.000 1.135 202 I CB 1.283 38.993 38.000 -0.484 0.000 1.288 202 I HN 0.331 nan 8.210 nan 0.000 0.448 203 L N 7.271 128.470 121.223 -0.040 0.000 2.334 203 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 203 L C -0.357 176.582 176.870 0.115 0.000 1.014 203 L CA -0.785 54.014 54.840 -0.069 0.000 0.815 203 L CB 1.066 43.027 42.059 -0.162 0.000 1.268 203 L HN 0.472 nan 8.230 nan 0.000 0.428 204 Y N 0.512 120.829 120.300 0.028 0.000 2.659 204 Y HA 0.822 5.371 4.550 -0.000 0.000 0.333 204 Y C -2.674 173.061 175.900 -0.274 0.000 1.064 204 Y CA -3.439 54.567 58.100 -0.157 0.000 1.141 204 Y CB -0.063 38.271 38.460 -0.211 0.000 1.316 204 Y HN 0.373 nan 8.280 nan 0.000 0.509 205 P HA 0.095 nan 4.420 nan 0.000 0.270 205 P C -1.445 175.595 177.300 -0.433 0.000 1.223 205 P CA 0.324 63.084 63.100 -0.567 0.000 0.785 205 P CB 0.306 31.252 31.700 -1.257 0.000 0.923 206 Y N -0.645 119.495 120.300 -0.266 0.000 2.528 206 Y HA 0.316 4.865 4.550 -0.000 0.000 0.335 206 Y C 1.648 177.374 175.900 -0.289 0.000 1.093 206 Y CA 0.181 58.081 58.100 -0.332 0.000 1.134 206 Y CB 1.597 39.738 38.460 -0.531 0.000 1.253 206 Y HN 0.241 nan 8.280 nan 0.000 0.478 207 S N -0.244 115.434 115.700 -0.037 0.000 2.514 207 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 207 S C 1.302 175.878 174.600 -0.039 0.000 1.046 207 S CA 0.027 58.192 58.200 -0.058 0.000 0.914 207 S CB -0.097 63.104 63.200 0.002 0.000 0.807 207 S HN 0.779 nan 8.310 nan 0.000 0.497 208 Y N 1.979 122.291 120.300 0.019 0.000 2.583 208 Y HA 0.492 5.042 4.550 -0.000 0.000 0.293 208 Y C 0.234 176.066 175.900 -0.114 0.000 1.157 208 Y CA -0.130 57.955 58.100 -0.026 0.000 1.315 208 Y CB -0.294 38.190 38.460 0.040 0.000 1.021 208 Y HN 0.098 nan 8.280 nan 0.000 0.536 209 D N -2.342 117.828 120.400 -0.383 0.000 2.622 209 D HA 0.209 4.849 4.640 -0.000 0.000 0.255 209 D C -0.627 175.460 176.300 -0.355 0.000 1.246 209 D CA -0.811 52.980 54.000 -0.348 0.000 0.795 209 D CB 0.513 41.102 40.800 -0.352 0.000 1.369 209 D HN -0.052 nan 8.370 nan 0.000 0.425 210 Y N 0.462 120.703 120.300 -0.098 0.000 2.578 210 Y HA 0.068 4.618 4.550 -0.000 0.000 0.297 210 Y C 1.014 176.876 175.900 -0.065 0.000 1.176 210 Y CA 0.083 58.143 58.100 -0.068 0.000 1.315 210 Y CB 0.083 38.517 38.460 -0.043 0.000 1.031 210 Y HN 0.182 nan 8.280 nan 0.000 0.524 211 K N 0.883 121.282 120.400 -0.002 0.000 2.276 211 K HA 0.249 4.569 4.320 -0.000 0.000 0.259 211 K C -0.714 175.938 176.600 0.086 0.000 1.001 211 K CA -0.165 56.117 56.287 -0.008 0.000 0.927 211 K CB 0.778 33.201 32.500 -0.128 0.000 0.969 211 K HN 0.112 nan 8.250 nan 0.000 0.490 212 L N 2.141 123.436 121.223 0.120 0.000 2.331 212 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 212 L C -1.957 175.029 176.870 0.193 0.000 1.022 212 L CA -2.698 52.234 54.840 0.154 0.000 0.812 212 L CB 1.602 43.722 42.059 0.101 0.000 1.257 212 L HN 0.708 nan 8.230 nan 0.000 0.435 213 P HA 0.063 nan 4.420 nan 0.000 0.272 213 P C 0.000 177.341 177.300 0.068 0.000 1.223 213 P CA -0.278 62.806 63.100 -0.027 0.000 0.784 213 P CB 0.891 32.228 31.700 -0.604 0.000 0.923 214 E N 1.834 122.124 120.200 0.151 0.000 2.097 214 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 214 E C 0.949 177.580 176.600 0.053 0.000 1.000 214 E CA 1.660 58.119 56.400 0.099 0.000 0.804 214 E CB -0.482 29.277 29.700 0.098 0.000 0.740 214 E HN 0.702 nan 8.360 nan 0.000 0.454 215 N N 0.701 119.427 118.700 0.044 0.000 2.455 215 N HA -0.004 4.736 4.740 -0.000 0.000 0.258 215 N C 0.756 176.222 175.510 -0.074 0.000 1.158 215 N CA 0.164 53.211 53.050 -0.004 0.000 0.893 215 N CB -0.187 38.293 38.487 -0.011 0.000 1.173 215 N HN 0.067 nan 8.380 nan 0.000 0.503 216 N N 0.735 119.391 118.700 -0.073 0.000 2.223 216 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 216 N C 1.747 177.169 175.510 -0.147 0.000 1.016 216 N CA 1.233 54.202 53.050 -0.135 0.000 0.863 216 N CB -0.125 38.364 38.487 0.003 0.000 0.983 216 N HN 0.344 nan 8.380 nan 0.000 0.429 217 A N 0.647 123.431 122.820 -0.060 0.000 1.898 217 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 217 A C 2.214 179.757 177.584 -0.068 0.000 1.181 217 A CA 1.523 53.538 52.037 -0.037 0.000 0.620 217 A CB -0.837 18.162 19.000 -0.001 0.000 0.819 217 A HN 0.549 nan 8.150 nan 0.000 0.442 218 E N -0.078 120.083 120.200 -0.066 0.000 2.051 218 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 218 E C 1.937 178.458 176.600 -0.132 0.000 0.991 218 E CA 1.167 57.529 56.400 -0.063 0.000 0.799 218 E CB -0.209 29.506 29.700 0.026 0.000 0.748 218 E HN 0.624 nan 8.360 nan 0.000 0.449 219 L N 1.131 122.224 121.223 -0.217 0.000 2.093 219 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 219 L C 2.727 179.357 176.870 -0.399 0.000 1.085 219 L CA 1.030 55.675 54.840 -0.326 0.000 0.755 219 L CB -0.650 40.952 42.059 -0.761 0.000 0.904 219 L HN 0.305 nan 8.230 nan 0.000 0.435 220 N N 0.358 118.801 118.700 -0.428 0.000 2.142 220 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 220 N C 1.537 177.013 175.510 -0.055 0.000 1.023 220 N CA 1.247 54.255 53.050 -0.069 0.000 0.852 220 N CB 0.018 38.567 38.487 0.104 0.000 0.998 220 N HN 0.377 nan 8.380 nan 0.000 0.424 221 N N 1.326 119.967 118.700 -0.098 0.000 2.244 221 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 221 N C 1.910 177.299 175.510 -0.202 0.000 1.016 221 N CA 0.251 53.229 53.050 -0.119 0.000 0.866 221 N CB -0.185 38.254 38.487 -0.080 0.000 0.980 221 N HN 0.333 nan 8.380 nan 0.000 0.430 222 L N 0.940 122.030 121.223 -0.223 0.000 2.017 222 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 222 L C 2.288 178.975 176.870 -0.305 0.000 1.073 222 L CA 1.111 55.806 54.840 -0.242 0.000 0.745 222 L CB -0.337 41.601 42.059 -0.202 0.000 0.894 222 L HN 0.098 nan 8.230 nan 0.000 0.432 223 A N -0.231 122.393 122.820 -0.328 0.000 1.898 223 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 223 A C 2.334 179.419 177.584 -0.831 0.000 1.181 223 A CA 1.863 53.600 52.037 -0.501 0.000 0.620 223 A CB -0.463 18.415 19.000 -0.204 0.000 0.819 223 A HN 0.398 nan 8.150 nan 0.000 0.442 224 K N -0.137 119.685 120.400 -0.964 0.000 2.032 224 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 224 K C 2.087 178.368 176.600 -0.532 0.000 1.048 224 K CA 1.462 57.194 56.287 -0.925 0.000 0.927 224 K CB -0.349 31.905 32.500 -0.409 0.000 0.712 224 K HN 0.348 nan 8.250 nan 0.000 0.441 225 A N 0.823 123.354 122.820 -0.481 0.000 1.929 225 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 225 A C 2.293 179.401 177.584 -0.793 0.000 1.176 225 A CA 1.575 53.258 52.037 -0.589 0.000 0.628 225 A CB -0.629 18.001 19.000 -0.617 0.000 0.816 225 A HN 0.500 nan 8.150 nan 0.000 0.444 226 A N 0.081 122.493 122.820 -0.681 0.000 1.898 226 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 226 A C 2.291 179.644 177.584 -0.385 0.000 1.181 226 A CA 2.050 53.786 52.037 -0.502 0.000 0.620 226 A CB -1.187 17.617 19.000 -0.326 0.000 0.819 226 A HN 1.113 nan 8.150 nan 0.000 0.442 227 V N -1.571 118.114 119.914 -0.381 0.000 2.515 227 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 227 V C 2.165 178.138 176.094 -0.202 0.000 1.058 227 V CA 2.366 64.506 62.300 -0.267 0.000 1.064 227 V CB -0.875 30.878 31.823 -0.117 0.000 0.675 227 V HN 0.561 nan 8.190 nan 0.000 0.461 228 K N -0.081 120.179 120.400 -0.234 0.000 2.025 228 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 228 K C 2.347 178.844 176.600 -0.172 0.000 1.049 228 K CA 1.649 57.832 56.287 -0.174 0.000 0.933 228 K CB -0.186 32.200 32.500 -0.191 0.000 0.714 228 K HN 0.456 nan 8.250 nan 0.000 0.438 229 E N 1.075 121.130 120.200 -0.240 0.000 2.085 229 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 229 E C 2.042 178.568 176.600 -0.123 0.000 0.994 229 E CA 0.987 57.287 56.400 -0.166 0.000 0.801 229 E CB -0.228 29.370 29.700 -0.170 0.000 0.743 229 E HN 0.376 nan 8.360 nan 0.000 0.453 230 L N 0.281 121.407 121.223 -0.162 0.000 2.083 230 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 230 L C 2.203 179.013 176.870 -0.100 0.000 1.083 230 L CA 1.570 56.314 54.840 -0.160 0.000 0.752 230 L CB -0.206 41.658 42.059 -0.324 0.000 0.899 230 L HN 0.041 nan 8.230 nan 0.000 0.433 231 A N -0.815 121.956 122.820 -0.082 0.000 2.121 231 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 231 A C 2.255 179.817 177.584 -0.037 0.000 1.154 231 A CA 1.556 53.579 52.037 -0.024 0.000 0.679 231 A CB -1.013 17.983 19.000 -0.006 0.000 0.795 231 A HN 0.632 nan 8.150 nan 0.000 0.458 232 T N -2.402 112.112 114.554 -0.067 0.000 2.929 232 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 232 T C 1.616 176.243 174.700 -0.122 0.000 1.085 232 T CA 1.456 63.512 62.100 -0.074 0.000 1.125 232 T CB -0.251 68.576 68.868 -0.069 0.000 0.874 232 T HN 0.181 nan 8.240 nan 0.000 0.494 233 L N -0.653 120.459 121.223 -0.186 0.000 2.130 233 L HA 0.325 4.665 4.340 -0.000 0.000 0.200 233 L C 1.222 177.743 176.870 -0.582 0.000 1.075 233 L CA 1.373 55.952 54.840 -0.436 0.000 0.768 233 L CB -0.275 41.465 42.059 -0.533 0.000 0.933 233 L HN 0.278 nan 8.230 nan 0.000 0.451 234 Y N -1.137 119.171 120.300 0.013 0.000 2.563 234 Y HA 0.499 5.049 4.550 -0.000 0.000 0.250 234 Y C 1.484 177.398 175.900 0.024 0.000 1.126 234 Y CA -0.205 57.906 58.100 0.019 0.000 1.231 234 Y CB 0.295 38.768 38.460 0.021 0.000 1.288 234 Y HN 0.166 nan 8.280 nan 0.000 0.537 235 G N 0.531 109.399 108.800 0.113 0.000 2.143 235 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 235 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 235 G C 0.213 175.177 174.900 0.107 0.000 0.981 235 G CA 0.382 45.534 45.100 0.087 0.000 0.665 235 G HN 0.234 nan 8.290 nan 0.000 0.528 236 T N 2.313 116.955 114.554 0.147 0.000 2.853 236 T HA 0.389 4.739 4.350 -0.000 0.000 0.298 236 T C 0.438 175.257 174.700 0.198 0.000 0.978 236 T CA 0.271 62.477 62.100 0.177 0.000 1.152 236 T CB 1.039 70.050 68.868 0.238 0.000 0.914 236 T HN 0.168 nan 8.240 nan 0.000 0.539 237 K N 3.435 123.944 120.400 0.180 0.000 2.234 237 K HA 0.302 4.622 4.320 -0.000 0.000 0.277 237 K C -0.913 175.833 176.600 0.243 0.000 1.038 237 K CA -0.385 56.005 56.287 0.173 0.000 0.888 237 K CB 0.980 33.533 32.500 0.088 0.000 1.091 237 K HN 0.526 nan 8.250 nan 0.000 0.467 238 Y N 0.508 120.822 120.300 0.025 0.000 2.387 238 Y HA 0.195 4.745 4.550 -0.000 0.000 0.336 238 Y C 1.136 177.068 175.900 0.053 0.000 1.067 238 Y CA -0.592 57.522 58.100 0.022 0.000 1.114 238 Y CB 1.587 40.048 38.460 0.001 0.000 1.208 238 Y HN 0.565 nan 8.280 nan 0.000 0.458 239 T N 0.110 114.727 114.554 0.105 0.000 2.923 239 T HA 0.783 5.132 4.350 -0.000 0.000 0.281 239 T C -1.185 173.592 174.700 0.128 0.000 0.995 239 T CA -0.560 61.569 62.100 0.049 0.000 0.985 239 T CB 1.680 70.488 68.868 -0.100 0.000 1.114 239 T HN 0.576 nan 8.240 nan 0.000 0.548 240 Y N -2.839 117.432 120.300 -0.049 0.000 2.677 240 Y HA 0.771 5.321 4.550 -0.000 0.000 0.334 240 Y C -0.315 175.537 175.900 -0.081 0.000 1.196 240 Y CA -0.761 57.305 58.100 -0.057 0.000 1.059 240 Y CB 0.935 39.394 38.460 -0.002 0.000 1.315 240 Y HN 1.285 nan 8.280 nan 0.000 0.455 241 G N -0.012 108.760 108.800 -0.046 0.000 2.369 241 G HA2 0.362 4.322 3.960 -0.000 0.000 0.293 241 G HA3 0.362 4.322 3.960 -0.000 0.000 0.293 241 G C -3.589 170.710 174.900 -1.002 0.000 1.301 241 G CA -1.163 43.723 45.100 -0.356 0.000 0.913 241 G HN 0.505 nan 8.290 nan 0.000 0.540 242 P HA 0.228 nan 4.420 nan 0.000 0.268 242 P C 1.274 178.315 177.300 -0.431 0.000 1.204 242 P CA 0.763 63.419 63.100 -0.740 0.000 0.768 242 P CB 0.880 32.404 31.700 -0.293 0.000 0.842 243 G N 3.072 111.656 108.800 -0.360 0.000 2.476 243 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 243 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 243 G C 1.523 176.289 174.900 -0.223 0.000 1.164 243 G CA 0.992 45.927 45.100 -0.275 0.000 0.768 243 G HN 0.551 nan 8.290 nan 0.000 0.560 244 A N 0.407 123.121 122.820 -0.176 0.000 1.902 244 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 244 A C 2.567 180.142 177.584 -0.016 0.000 1.181 244 A CA 2.800 54.740 52.037 -0.161 0.000 0.623 244 A CB -0.818 17.985 19.000 -0.328 0.000 0.818 244 A HN 0.598 nan 8.150 nan 0.000 0.443 245 T N -5.127 109.435 114.554 0.013 0.000 3.044 245 T HA 0.088 4.438 4.350 -0.000 0.000 0.250 245 T C 1.443 176.110 174.700 -0.055 0.000 1.081 245 T CA 1.241 63.373 62.100 0.054 0.000 1.040 245 T CB 0.093 68.995 68.868 0.056 0.000 0.962 245 T HN 0.248 nan 8.240 nan 0.000 0.506 246 T N 0.877 115.349 114.554 -0.137 0.000 3.010 246 T HA 0.434 4.784 4.350 -0.000 0.000 0.252 246 T C 1.491 176.073 174.700 -0.198 0.000 1.047 246 T CA 0.288 62.280 62.100 -0.180 0.000 1.140 246 T CB 0.120 68.845 68.868 -0.239 0.000 0.885 246 T HN 0.384 nan 8.240 nan 0.000 0.464 247 I N -0.822 119.589 120.570 -0.266 0.000 3.746 247 I HA 0.289 4.459 4.170 -0.000 0.000 0.262 247 I C -1.295 174.648 176.117 -0.289 0.000 1.153 247 I CA -0.330 60.743 61.300 -0.377 0.000 1.395 247 I CB 1.316 38.918 38.000 -0.663 0.000 1.589 247 I HN 0.253 nan 8.210 nan 0.000 0.441 248 Y N -0.555 119.702 120.300 -0.071 0.000 2.717 248 Y HA 0.494 5.044 4.550 -0.000 0.000 0.345 248 Y C -3.178 172.670 175.900 -0.087 0.000 1.187 248 Y CA -2.882 55.185 58.100 -0.056 0.000 1.128 248 Y CB -0.716 37.715 38.460 -0.049 0.000 1.360 248 Y HN -0.151 nan 8.280 nan 0.000 0.467 249 P HA 0.522 nan 4.420 nan 0.000 0.271 249 P C -0.860 176.497 177.300 0.095 0.000 1.216 249 P CA 0.344 63.424 63.100 -0.033 0.000 0.771 249 P CB 1.363 32.932 31.700 -0.217 0.000 0.864 250 A N 2.133 125.007 122.820 0.090 0.000 2.512 250 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 250 A C -0.789 176.877 177.584 0.136 0.000 1.054 250 A CA -0.549 51.558 52.037 0.117 0.000 0.756 250 A CB 1.111 20.245 19.000 0.223 0.000 1.293 250 A HN 0.572 nan 8.150 nan 0.000 0.395 251 A N 0.642 123.529 122.820 0.112 0.000 2.256 251 A HA 0.827 5.147 4.320 -0.000 0.000 0.318 251 A C 1.334 179.021 177.584 0.172 0.000 1.103 251 A CA 0.207 52.340 52.037 0.161 0.000 0.860 251 A CB 0.331 19.369 19.000 0.065 0.000 1.182 251 A HN 2.853 nan 8.150 nan 0.000 0.501 252 G N -0.959 107.980 108.800 0.230 0.000 2.136 252 G HA2 0.069 4.029 3.960 -0.000 0.000 0.242 252 G HA3 0.069 4.029 3.960 -0.000 0.000 0.242 252 G C 0.708 175.848 174.900 0.400 0.000 0.989 252 G CA 0.588 45.898 45.100 0.351 0.000 0.682 252 G HN 1.804 nan 8.290 nan 0.000 0.522 253 G N -0.293 108.692 108.800 0.308 0.000 2.448 253 G HA2 0.614 4.574 3.960 -0.000 0.000 0.285 253 G HA3 0.614 4.574 3.960 -0.000 0.000 0.285 253 G C 1.158 176.097 174.900 0.065 0.000 1.176 253 G CA 0.841 46.066 45.100 0.208 0.000 0.852 253 G HN 1.183 nan 8.290 nan 0.000 0.530 254 S N 0.371 115.908 115.700 -0.272 0.000 2.406 254 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 254 S C 1.727 176.228 174.600 -0.165 0.000 1.020 254 S CA 1.543 59.360 58.200 -0.637 0.000 0.965 254 S CB -0.181 62.478 63.200 -0.903 0.000 0.798 254 S HN 0.677 nan 8.310 nan 0.000 0.488 255 D N 2.172 122.615 120.400 0.071 0.000 2.117 255 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 255 D C 1.196 177.573 176.300 0.128 0.000 0.987 255 D CA 1.475 55.597 54.000 0.204 0.000 0.829 255 D CB -0.881 40.025 40.800 0.177 0.000 0.961 255 D HN 0.281 nan 8.370 nan 0.000 0.460 256 D N -0.402 120.100 120.400 0.170 0.000 2.117 256 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 256 D C 1.709 178.220 176.300 0.351 0.000 0.982 256 D CA 0.656 54.833 54.000 0.296 0.000 0.828 256 D CB -0.691 40.444 40.800 0.559 0.000 0.967 256 D HN 0.405 nan 8.370 nan 0.000 0.464 257 W N 2.029 123.393 121.300 0.107 0.000 2.355 257 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 257 W C 2.333 178.840 176.519 -0.020 0.000 1.206 257 W CA 2.270 59.654 57.345 0.065 0.000 1.284 257 W CB -0.327 29.161 29.460 0.047 0.000 1.145 257 W HN -0.049 nan 8.180 nan 0.000 0.502 258 A N -0.588 122.125 122.820 -0.178 0.000 1.902 258 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 258 A C 1.890 179.277 177.584 -0.329 0.000 1.181 258 A CA 1.735 53.487 52.037 -0.475 0.000 0.623 258 A CB -1.633 17.061 19.000 -0.509 0.000 0.818 258 A HN 0.590 nan 8.150 nan 0.000 0.443 259 Y N 0.944 121.107 120.300 -0.228 0.000 2.181 259 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 259 Y C 1.439 177.231 175.900 -0.180 0.000 1.146 259 Y CA 2.089 60.071 58.100 -0.198 0.000 1.164 259 Y CB -0.065 38.262 38.460 -0.220 0.000 0.982 259 Y HN 0.322 nan 8.280 nan 0.000 0.515 260 D N -0.437 119.939 120.400 -0.040 0.000 2.363 260 D HA -0.097 4.543 4.640 -0.000 0.000 0.220 260 D C 1.498 177.622 176.300 -0.292 0.000 0.994 260 D CA 0.584 54.544 54.000 -0.067 0.000 0.890 260 D CB -0.066 40.800 40.800 0.111 0.000 0.906 260 D HN 0.465 nan 8.370 nan 0.000 0.530 261 Q N -0.593 118.913 119.800 -0.489 0.000 2.444 261 Q HA 0.146 4.485 4.340 -0.000 0.000 0.206 261 Q C 1.287 177.074 176.000 -0.354 0.000 0.948 261 Q CA 0.529 56.035 55.803 -0.495 0.000 0.946 261 Q CB 0.817 29.113 28.738 -0.736 0.000 1.027 261 Q HN 0.349 nan 8.270 nan 0.000 0.513 262 G N 1.011 109.583 108.800 -0.381 0.000 2.179 262 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 262 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 262 G C 0.178 174.864 174.900 -0.357 0.000 0.990 262 G CA -0.313 44.575 45.100 -0.353 0.000 0.646 262 G HN 0.325 nan 8.290 nan 0.000 0.517 263 I N 1.604 121.962 120.570 -0.353 0.000 2.329 263 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 263 I C 1.643 177.560 176.117 -0.334 0.000 1.109 263 I CA -0.133 61.029 61.300 -0.230 0.000 1.297 263 I CB 0.848 38.790 38.000 -0.098 0.000 1.433 263 I HN 0.067 nan 8.210 nan 0.000 0.509 264 K N 4.622 124.771 120.400 -0.418 0.000 2.211 264 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 264 K C -0.441 175.813 176.600 -0.577 0.000 1.050 264 K CA 1.167 57.071 56.287 -0.639 0.000 0.945 264 K CB 0.014 32.002 32.500 -0.854 0.000 0.732 264 K HN 0.416 nan 8.250 nan 0.000 0.451 265 Y N 0.161 120.488 120.300 0.046 0.000 2.478 265 Y HA 0.303 4.853 4.550 -0.000 0.000 0.329 265 Y C -0.350 175.546 175.900 -0.007 0.000 0.967 265 Y CA -0.885 57.223 58.100 0.014 0.000 1.255 265 Y CB 1.643 40.219 38.460 0.194 0.000 1.103 265 Y HN -0.254 nan 8.280 nan 0.000 0.497 266 S N 4.382 119.982 115.700 -0.167 0.000 2.647 266 S HA 0.811 5.281 4.470 -0.000 0.000 0.300 266 S C -1.494 172.924 174.600 -0.303 0.000 1.129 266 S CA -0.421 57.781 58.200 0.004 0.000 1.029 266 S CB 0.225 63.521 63.200 0.159 0.000 1.007 266 S HN 0.348 nan 8.310 nan 0.000 0.484 267 F N 1.723 121.838 119.950 0.275 0.000 2.569 267 F HA 0.434 4.961 4.527 -0.000 0.000 0.312 267 F C 0.405 176.324 175.800 0.199 0.000 1.109 267 F CA -0.611 57.518 58.000 0.215 0.000 0.919 267 F CB 2.401 41.562 39.000 0.268 0.000 1.211 267 F HN 0.295 nan 8.300 nan 0.000 0.446 268 T N 3.541 118.271 114.554 0.294 0.000 2.749 268 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 268 T C -0.795 174.025 174.700 0.200 0.000 0.970 268 T CA -0.250 61.979 62.100 0.215 0.000 0.980 268 T CB 0.101 68.979 68.868 0.016 0.000 0.924 268 T HN 0.146 nan 8.240 nan 0.000 0.456 269 F N 2.635 122.664 119.950 0.131 0.000 2.408 269 F HA 0.365 4.892 4.527 -0.000 0.000 0.344 269 F C 0.963 176.850 175.800 0.145 0.000 1.112 269 F CA -0.844 57.231 58.000 0.126 0.000 1.096 269 F CB 1.108 40.145 39.000 0.061 0.000 1.129 269 F HN 0.333 nan 8.300 nan 0.000 0.486 270 E N 5.162 125.493 120.200 0.218 0.000 2.145 270 E HA 0.340 4.690 4.350 -0.000 0.000 0.262 270 E C -0.222 176.456 176.600 0.130 0.000 0.883 270 E CA -0.260 56.228 56.400 0.147 0.000 0.748 270 E CB 1.630 31.316 29.700 -0.024 0.000 1.140 270 E HN 0.528 nan 8.360 nan 0.000 0.417 271 L N 1.450 122.808 121.223 0.224 0.000 2.682 271 L HA 0.418 4.758 4.340 -0.000 0.000 0.209 271 L C 1.262 178.218 176.870 0.143 0.000 1.195 271 L CA -0.853 54.133 54.840 0.243 0.000 0.869 271 L CB 0.220 42.425 42.059 0.243 0.000 1.599 271 L HN 0.248 nan 8.230 nan 0.000 0.518 272 R N 0.342 120.941 120.500 0.166 0.000 2.784 272 R HA 0.013 4.353 4.340 -0.000 0.000 0.266 272 R C -0.683 175.696 176.300 0.133 0.000 1.044 272 R CA -0.222 55.947 56.100 0.115 0.000 1.151 272 R CB 0.235 30.605 30.300 0.117 0.000 1.037 272 R HN 0.621 nan 8.270 nan 0.000 0.478 273 D N 0.507 120.932 120.400 0.042 0.000 2.443 273 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 273 D C 0.057 176.385 176.300 0.046 0.000 1.218 273 D CA -0.302 53.706 54.000 0.012 0.000 1.108 273 D CB 0.316 41.107 40.800 -0.016 0.000 1.197 273 D HN 0.240 nan 8.370 nan 0.000 0.600 274 K N -1.347 119.048 120.400 -0.008 0.000 2.455 274 K HA 0.434 4.754 4.320 -0.000 0.000 0.206 274 K C 0.243 176.861 176.600 0.030 0.000 1.027 274 K CA 0.234 56.553 56.287 0.054 0.000 1.113 274 K CB 1.309 33.803 32.500 -0.010 0.000 0.850 274 K HN 0.644 nan 8.250 nan 0.000 0.503 275 G N 1.382 110.057 108.800 -0.208 0.000 2.367 275 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.181 275 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.181 275 G C 0.848 175.535 174.900 -0.355 0.000 1.000 275 G CA -0.011 44.905 45.100 -0.306 0.000 0.693 275 G HN 0.234 nan 8.290 nan 0.000 0.480 276 R N -0.412 119.887 120.500 -0.335 0.000 2.073 276 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 276 R C 1.944 177.871 176.300 -0.622 0.000 1.134 276 R CA 2.179 58.006 56.100 -0.456 0.000 0.952 276 R CB -0.210 29.790 30.300 -0.499 0.000 0.850 276 R HN 0.518 nan 8.270 nan 0.000 0.433 277 Y N -1.081 119.066 120.300 -0.255 0.000 2.498 277 Y HA 0.263 4.813 4.550 -0.000 0.000 0.259 277 Y C 1.526 177.185 175.900 -0.402 0.000 1.086 277 Y CA 0.088 58.040 58.100 -0.246 0.000 1.287 277 Y CB 0.791 39.154 38.460 -0.161 0.000 1.146 277 Y HN 0.443 nan 8.280 nan 0.000 0.523 278 G N 1.234 109.652 108.800 -0.637 0.000 2.591 278 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.298 278 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.298 278 G C 0.571 175.026 174.900 -0.742 0.000 1.195 278 G CA 0.721 44.967 45.100 -1.422 0.000 0.989 278 G HN 0.211 nan 8.290 nan 0.000 0.551 279 F N 0.684 120.556 119.950 -0.131 0.000 2.407 279 F HA 0.263 4.790 4.527 -0.000 0.000 0.299 279 F C 2.011 177.729 175.800 -0.136 0.000 1.097 279 F CA 0.666 58.675 58.000 0.016 0.000 1.422 279 F CB 0.062 39.087 39.000 0.042 0.000 1.067 279 F HN 0.126 nan 8.300 nan 0.000 0.539 280 I N 2.043 122.601 120.570 -0.021 0.000 2.410 280 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 280 I C -0.120 175.968 176.117 -0.049 0.000 1.106 280 I CA -0.630 60.598 61.300 -0.120 0.000 1.389 280 I CB -1.103 36.830 38.000 -0.112 0.000 1.561 280 I HN -0.076 nan 8.210 nan 0.000 0.605 281 L N 5.847 127.078 121.223 0.013 0.000 2.410 281 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 281 L C -2.051 174.863 176.870 0.072 0.000 1.144 281 L CA -0.955 53.919 54.840 0.057 0.000 0.863 281 L CB 0.155 42.317 42.059 0.171 0.000 1.140 281 L HN 0.113 nan 8.230 nan 0.000 0.463 282 P HA 0.020 nan 4.420 nan 0.000 0.266 282 P C 0.085 177.382 177.300 -0.006 0.000 1.195 282 P CA 0.070 63.075 63.100 -0.159 0.000 0.768 282 P CB 0.456 31.921 31.700 -0.392 0.000 0.838 283 E N 1.022 121.226 120.200 0.006 0.000 2.209 283 E HA -0.163 4.186 4.350 -0.000 0.000 0.196 283 E C 1.510 178.028 176.600 -0.136 0.000 0.993 283 E CA 1.522 57.827 56.400 -0.158 0.000 0.819 283 E CB -0.180 29.438 29.700 -0.136 0.000 0.745 283 E HN 0.530 nan 8.360 nan 0.000 0.477 284 S N 0.294 115.934 115.700 -0.100 0.000 2.555 284 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 284 S C 1.621 176.160 174.600 -0.103 0.000 0.978 284 S CA 0.574 58.719 58.200 -0.091 0.000 0.934 284 S CB 0.070 63.220 63.200 -0.082 0.000 0.766 284 S HN 0.237 nan 8.310 nan 0.000 0.533 285 Q N -0.125 119.615 119.800 -0.101 0.000 2.282 285 Q HA 0.368 4.708 4.340 -0.000 0.000 0.206 285 Q C 1.505 177.447 176.000 -0.097 0.000 0.878 285 Q CA -0.116 55.628 55.803 -0.098 0.000 0.944 285 Q CB -0.049 28.655 28.738 -0.057 0.000 1.100 285 Q HN 0.580 nan 8.270 nan 0.000 0.509 286 I N 0.914 121.418 120.570 -0.109 0.000 2.127 286 I HA -0.365 3.804 4.170 -0.000 0.000 0.241 286 I C 2.628 178.603 176.117 -0.236 0.000 1.075 286 I CA 1.575 62.803 61.300 -0.120 0.000 1.334 286 I CB -0.207 37.689 38.000 -0.174 0.000 1.040 286 I HN 0.311 nan 8.210 nan 0.000 0.405 287 Q N 1.094 120.747 119.800 -0.245 0.000 2.030 287 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 287 Q C 2.314 178.070 176.000 -0.406 0.000 0.986 287 Q CA 2.264 57.812 55.803 -0.425 0.000 0.843 287 Q CB -0.181 28.509 28.738 -0.080 0.000 0.904 287 Q HN 0.525 nan 8.270 nan 0.000 0.420 288 A N -0.022 122.645 122.820 -0.256 0.000 1.902 288 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 288 A C 2.249 179.777 177.584 -0.094 0.000 1.181 288 A CA 1.969 53.854 52.037 -0.254 0.000 0.623 288 A CB -1.055 17.546 19.000 -0.665 0.000 0.818 288 A HN 0.538 nan 8.150 nan 0.000 0.443 289 T N -0.790 113.690 114.554 -0.123 0.000 2.708 289 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 289 T C 1.920 176.584 174.700 -0.059 0.000 1.037 289 T CA 1.660 63.744 62.100 -0.025 0.000 1.146 289 T CB -0.642 68.240 68.868 0.023 0.000 0.865 289 T HN 0.584 nan 8.240 nan 0.000 0.435 290 C N 1.314 120.473 119.300 -0.235 0.000 2.440 290 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 290 C C 2.759 177.604 174.990 -0.242 0.000 1.295 290 C CA 0.289 59.140 59.018 -0.278 0.000 1.738 290 C CB -0.981 26.165 27.740 -0.990 0.000 1.987 290 C HN 0.628 nan 8.230 nan 0.000 0.492 291 E N 1.017 121.038 120.200 -0.298 0.000 2.051 291 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 291 E C 2.241 178.909 176.600 0.113 0.000 0.991 291 E CA 1.590 58.019 56.400 0.048 0.000 0.799 291 E CB -0.266 29.532 29.700 0.163 0.000 0.748 291 E HN 0.800 nan 8.360 nan 0.000 0.449 292 E N 0.391 120.655 120.200 0.108 0.000 2.107 292 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 292 E C 1.831 178.432 176.600 0.001 0.000 0.982 292 E CA 1.371 57.808 56.400 0.061 0.000 0.809 292 E CB -0.257 29.514 29.700 0.117 0.000 0.756 292 E HN 0.010 nan 8.360 nan 0.000 0.459 293 T N 1.326 115.868 114.554 -0.020 0.000 2.788 293 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 293 T C 1.842 176.545 174.700 0.006 0.000 1.044 293 T CA 1.393 63.406 62.100 -0.145 0.000 1.139 293 T CB -0.107 68.475 68.868 -0.476 0.000 0.867 293 T HN 0.125 nan 8.240 nan 0.000 0.454 294 M N 0.919 120.680 119.600 0.269 0.000 2.144 294 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 294 M C 2.228 178.669 176.300 0.234 0.000 1.067 294 M CA 1.408 56.940 55.300 0.387 0.000 1.095 294 M CB -1.284 31.556 32.600 0.400 0.000 1.365 294 M HN 0.300 nan 8.290 nan 0.000 0.406 295 L N -0.872 120.436 121.223 0.142 0.000 2.093 295 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 295 L C 2.679 179.617 176.870 0.112 0.000 1.085 295 L CA 1.127 56.032 54.840 0.109 0.000 0.755 295 L CB -0.960 41.123 42.059 0.040 0.000 0.904 295 L HN 0.264 nan 8.230 nan 0.000 0.435 296 A N 0.298 123.152 122.820 0.058 0.000 1.897 296 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 296 A C 2.166 179.839 177.584 0.148 0.000 1.181 296 A CA 1.097 53.178 52.037 0.073 0.000 0.620 296 A CB -0.388 18.657 19.000 0.074 0.000 0.821 296 A HN 0.230 nan 8.150 nan 0.000 0.443 297 I N 0.129 120.750 120.570 0.084 0.000 2.226 297 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 297 I C 2.192 178.428 176.117 0.198 0.000 1.100 297 I CA 1.642 62.986 61.300 0.073 0.000 1.374 297 I CB -1.154 36.905 38.000 0.099 0.000 1.057 297 I HN 0.374 nan 8.210 nan 0.000 0.413 298 K N -0.402 120.158 120.400 0.267 0.000 2.148 298 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 298 K C 2.209 178.958 176.600 0.249 0.000 1.050 298 K CA 1.112 57.601 56.287 0.336 0.000 0.942 298 K CB -0.294 32.443 32.500 0.396 0.000 0.724 298 K HN 0.220 nan 8.250 nan 0.000 0.446 299 Y N 1.338 121.703 120.300 0.108 0.000 2.145 299 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 299 Y C 2.002 177.937 175.900 0.058 0.000 1.145 299 Y CA 1.172 59.310 58.100 0.063 0.000 1.148 299 Y CB -0.107 38.352 38.460 -0.001 0.000 0.981 299 Y HN -0.254 nan 8.280 nan 0.000 0.507 300 V N -0.567 119.467 119.914 0.199 0.000 2.343 300 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 300 V C 2.236 178.355 176.094 0.041 0.000 1.051 300 V CA 2.388 64.761 62.300 0.123 0.000 1.036 300 V CB -1.093 30.810 31.823 0.133 0.000 0.654 300 V HN 0.473 nan 8.190 nan 0.000 0.451 301 T N 0.190 114.738 114.554 -0.011 0.000 2.746 301 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 301 T C 1.843 176.326 174.700 -0.362 0.000 1.039 301 T CA 2.001 63.976 62.100 -0.207 0.000 1.142 301 T CB -0.461 68.207 68.868 -0.333 0.000 0.866 301 T HN 0.542 nan 8.240 nan 0.000 0.444 302 N N 0.097 118.643 118.700 -0.258 0.000 2.166 302 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 302 N C 1.611 177.095 175.510 -0.044 0.000 1.019 302 N CA 1.095 54.135 53.050 -0.018 0.000 0.856 302 N CB -0.331 38.237 38.487 0.137 0.000 0.993 302 N HN 0.483 nan 8.380 nan 0.000 0.426 303 Y N 0.267 120.441 120.300 -0.210 0.000 2.163 303 Y HA -0.107 4.442 4.550 -0.000 0.000 0.288 303 Y C 2.083 177.937 175.900 -0.075 0.000 1.136 303 Y CA 1.409 59.427 58.100 -0.137 0.000 1.147 303 Y CB -0.459 37.874 38.460 -0.211 0.000 0.987 303 Y HN -0.065 nan 8.280 nan 0.000 0.509 304 V N 0.656 120.495 119.914 -0.126 0.000 2.392 304 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 304 V C 2.524 178.531 176.094 -0.146 0.000 1.059 304 V CA 1.905 64.072 62.300 -0.223 0.000 1.051 304 V CB -0.868 30.877 31.823 -0.131 0.000 0.658 304 V HN 0.505 nan 8.190 nan 0.000 0.455 305 L N 0.404 121.546 121.223 -0.136 0.000 2.081 305 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 305 L C 2.103 178.904 176.870 -0.115 0.000 1.080 305 L CA 1.854 56.640 54.840 -0.090 0.000 0.754 305 L CB -0.557 41.494 42.059 -0.013 0.000 0.893 305 L HN 0.517 nan 8.230 nan 0.000 0.433 306 G N -3.111 105.566 108.800 -0.204 0.000 3.189 306 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.225 306 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.225 306 G C 0.478 174.980 174.900 -0.663 0.000 1.159 306 G CA -0.186 44.695 45.100 -0.365 0.000 0.763 306 G HN 0.467 nan 8.290 nan 0.000 0.549 307 H N 0.095 119.016 119.070 -0.249 0.000 2.901 307 H HA 0.276 4.831 4.556 -0.000 0.000 0.227 307 H C 0.144 175.487 175.328 0.025 0.000 1.390 307 H CA -0.375 55.588 56.048 -0.143 0.000 1.120 307 H CB 0.319 29.927 29.762 -0.258 0.000 2.131 307 H HN 0.127 nan 8.280 nan 0.000 0.549 308 L N 0.000 121.256 121.223 0.055 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.887 54.840 0.079 0.000 0.813 308 L CB 0.000 42.073 42.059 0.023 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502