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 2piz_1_A 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 0.000 174.682 174.700 -0.030 0.000 1.109 5 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 5 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 6 G N 2.305 111.098 108.800 -0.011 0.000 2.380 6 G HA2 0.354 4.312 3.960 -0.003 0.000 0.242 6 G HA3 0.354 4.312 3.960 -0.003 0.000 0.242 6 G C -0.418 174.480 174.900 -0.003 0.000 1.298 6 G CA 0.147 45.249 45.100 0.004 0.000 0.878 6 G HN 0.454 nan 8.290 nan 0.000 0.542 7 H N 1.018 120.039 119.070 -0.081 0.000 2.683 7 H HA 0.409 4.963 4.556 -0.003 0.000 0.339 7 H C -0.529 174.708 175.328 -0.152 0.000 1.081 7 H CA 0.401 56.358 56.048 -0.152 0.000 1.432 7 H CB 1.325 30.983 29.762 -0.173 0.000 1.462 7 H HN 0.417 nan 8.280 nan 0.000 0.557 8 S N 3.691 118.913 115.700 -0.796 0.000 2.541 8 S HA 0.212 4.680 4.470 -0.003 0.000 0.280 8 S C -0.204 173.967 174.600 -0.715 0.000 1.112 8 S CA -0.672 57.219 58.200 -0.515 0.000 0.925 8 S CB 0.743 63.820 63.200 -0.205 0.000 1.067 8 S HN 0.611 nan 8.310 nan 0.000 0.479 9 Y N 1.806 121.958 120.300 -0.247 0.000 2.561 9 Y HA 0.243 4.791 4.550 -0.003 0.000 0.291 9 Y C 1.786 177.743 175.900 0.095 0.000 1.141 9 Y CA 0.488 58.552 58.100 -0.061 0.000 1.303 9 Y CB 0.323 38.776 38.460 -0.012 0.000 1.015 9 Y HN 0.669 nan 8.280 nan 0.000 0.547 10 E N 0.147 120.429 120.200 0.138 0.000 2.496 10 E HA 0.148 4.496 4.350 -0.003 0.000 0.200 10 E C -0.257 176.287 176.600 -0.094 0.000 1.016 10 E CA 0.072 56.517 56.400 0.075 0.000 0.962 10 E CB 0.349 30.115 29.700 0.110 0.000 1.071 10 E HN 0.314 nan 8.360 nan 0.000 0.457 11 K N 0.105 120.409 120.400 -0.160 0.000 2.444 11 K HA 0.368 4.686 4.320 -0.003 0.000 0.252 11 K C -1.195 175.279 176.600 -0.209 0.000 0.993 11 K CA -0.931 55.233 56.287 -0.205 0.000 0.847 11 K CB 1.497 33.946 32.500 -0.086 0.000 1.340 11 K HN -0.110 nan 8.250 nan 0.000 0.446 12 Y N 1.219 121.608 120.300 0.147 0.000 2.359 12 Y HA 0.149 4.697 4.550 -0.003 0.000 0.334 12 Y C 0.407 176.446 175.900 0.233 0.000 1.058 12 Y CA -0.384 57.834 58.100 0.196 0.000 1.244 12 Y CB 0.339 38.973 38.460 0.289 0.000 1.187 12 Y HN 0.285 nan 8.280 nan 0.000 0.510 13 N N 3.268 122.093 118.700 0.209 0.000 2.405 13 N HA 0.137 4.875 4.740 -0.003 0.000 0.299 13 N C -0.494 174.819 175.510 -0.329 0.000 1.075 13 N CA -0.701 52.317 53.050 -0.054 0.000 0.884 13 N CB 1.345 39.757 38.487 -0.125 0.000 1.194 13 N HN 0.671 nan 8.380 nan 0.000 0.491 14 N N 0.496 118.616 118.700 -0.968 0.000 2.347 14 N HA -0.027 4.711 4.740 -0.003 0.000 0.253 14 N C 1.026 176.286 175.510 -0.417 0.000 1.274 14 N CA -0.517 51.685 53.050 -1.414 0.000 0.941 14 N CB 0.936 38.460 38.487 -1.605 0.000 1.200 14 N HN 0.677 nan 8.380 nan 0.000 0.514 15 W N 0.309 121.381 121.300 -0.380 0.000 2.381 15 W HA -0.158 4.500 4.660 -0.003 0.000 0.301 15 W C 1.400 177.892 176.519 -0.044 0.000 1.205 15 W CA 1.594 58.910 57.345 -0.048 0.000 1.285 15 W CB 0.067 29.558 29.460 0.051 0.000 1.133 15 W HN 0.824 nan 8.180 nan 0.000 0.521 16 E N -0.217 119.832 120.200 -0.251 0.000 2.097 16 E HA -0.235 4.113 4.350 -0.003 0.000 0.196 16 E C 1.929 178.337 176.600 -0.320 0.000 1.000 16 E CA 2.327 58.549 56.400 -0.297 0.000 0.804 16 E CB -0.267 29.345 29.700 -0.147 0.000 0.740 16 E HN 0.062 nan 8.360 nan 0.000 0.454 17 T N 0.758 115.151 114.554 -0.268 0.000 2.857 17 T HA -0.027 4.321 4.350 -0.003 0.000 0.266 17 T C 1.860 176.463 174.700 -0.162 0.000 1.048 17 T CA 0.985 62.978 62.100 -0.179 0.000 1.139 17 T CB -0.080 68.698 68.868 -0.149 0.000 0.874 17 T HN 0.181 nan 8.240 nan 0.000 0.455 18 I N 0.987 121.417 120.570 -0.233 0.000 2.252 18 I HA -0.138 4.030 4.170 -0.003 0.000 0.245 18 I C 2.719 178.653 176.117 -0.306 0.000 1.102 18 I CA 1.292 62.483 61.300 -0.183 0.000 1.385 18 I CB -0.329 37.618 38.000 -0.089 0.000 1.064 18 I HN 0.339 nan 8.210 nan 0.000 0.414 19 E N 1.528 121.264 120.200 -0.774 0.000 2.058 19 E HA -0.267 4.081 4.350 -0.003 0.000 0.194 19 E C 2.277 178.621 176.600 -0.428 0.000 0.997 19 E CA 1.516 57.477 56.400 -0.731 0.000 0.801 19 E CB -0.065 29.153 29.700 -0.804 0.000 0.746 19 E HN 0.462 nan 8.360 nan 0.000 0.450 20 A N 0.552 123.190 122.820 -0.304 0.000 1.940 20 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 20 A C 1.882 179.360 177.584 -0.176 0.000 1.176 20 A CA 1.460 53.373 52.037 -0.207 0.000 0.631 20 A CB -1.186 17.729 19.000 -0.142 0.000 0.814 20 A HN 0.730 nan 8.150 nan 0.000 0.446 21 W N 1.733 122.817 121.300 -0.361 0.000 2.388 21 W HA -0.208 4.450 4.660 -0.003 0.000 0.294 21 W C 2.441 178.756 176.519 -0.341 0.000 1.212 21 W CA 2.798 59.898 57.345 -0.407 0.000 1.271 21 W CB -0.476 28.620 29.460 -0.606 0.000 1.126 21 W HN 0.399 nan 8.180 nan 0.000 0.535 22 T N -1.109 113.212 114.554 -0.388 0.000 2.788 22 T HA -0.268 4.080 4.350 -0.003 0.000 0.268 22 T C 1.841 176.199 174.700 -0.570 0.000 1.044 22 T CA 1.714 63.435 62.100 -0.631 0.000 1.139 22 T CB -0.588 67.999 68.868 -0.468 0.000 0.867 22 T HN 0.333 nan 8.240 nan 0.000 0.454 23 K N 0.451 120.574 120.400 -0.462 0.000 2.062 23 K HA -0.109 4.210 4.320 -0.003 0.000 0.205 23 K C 2.644 179.056 176.600 -0.313 0.000 1.051 23 K CA 1.235 57.315 56.287 -0.345 0.000 0.941 23 K CB -0.172 32.165 32.500 -0.272 0.000 0.719 23 K HN 0.306 nan 8.250 nan 0.000 0.440 24 Q N 0.574 120.174 119.800 -0.333 0.000 2.046 24 Q HA -0.092 4.246 4.340 -0.003 0.000 0.200 24 Q C 1.868 177.673 176.000 -0.325 0.000 0.975 24 Q CA 1.461 57.100 55.803 -0.274 0.000 0.836 24 Q CB -0.301 28.306 28.738 -0.219 0.000 0.896 24 Q HN 0.204 nan 8.270 nan 0.000 0.428 25 V N -0.196 119.397 119.914 -0.536 0.000 2.626 25 V HA -0.192 3.926 4.120 -0.003 0.000 0.252 25 V C 1.640 177.516 176.094 -0.364 0.000 1.067 25 V CA 2.265 64.259 62.300 -0.510 0.000 1.081 25 V CB -0.396 30.889 31.823 -0.898 0.000 0.686 25 V HN 0.525 nan 8.190 nan 0.000 0.468 26 T N -0.035 114.301 114.554 -0.363 0.000 2.812 26 T HA -0.122 4.226 4.350 -0.003 0.000 0.264 26 T C 2.020 176.616 174.700 -0.174 0.000 1.042 26 T CA 1.683 63.637 62.100 -0.243 0.000 1.140 26 T CB -0.277 68.456 68.868 -0.226 0.000 0.870 26 T HN 0.764 nan 8.240 nan 0.000 0.445 27 S N 1.834 117.430 115.700 -0.173 0.000 2.423 27 S HA -0.055 4.413 4.470 -0.003 0.000 0.231 27 S C 1.737 176.273 174.600 -0.106 0.000 1.014 27 S CA 0.816 58.943 58.200 -0.123 0.000 0.965 27 S CB -0.371 62.760 63.200 -0.115 0.000 0.785 27 S HN 0.566 nan 8.310 nan 0.000 0.495 28 E N 1.296 121.422 120.200 -0.124 0.000 2.435 28 E HA 0.127 4.475 4.350 -0.003 0.000 0.195 28 E C -0.083 176.465 176.600 -0.086 0.000 1.029 28 E CA 0.198 56.541 56.400 -0.095 0.000 0.865 28 E CB 0.021 29.663 29.700 -0.096 0.000 0.833 28 E HN 0.536 nan 8.360 nan 0.000 0.510 29 N N 0.709 119.347 118.700 -0.104 0.000 2.664 29 N HA 0.078 4.816 4.740 -0.003 0.000 0.287 29 N C -2.233 173.221 175.510 -0.094 0.000 1.869 29 N CA -0.708 52.285 53.050 -0.095 0.000 0.832 29 N CB 1.216 39.637 38.487 -0.110 0.000 1.293 29 N HN 0.050 nan 8.380 nan 0.000 0.498 30 P HA -0.139 nan 4.420 nan 0.000 0.219 30 P C 0.416 177.678 177.300 -0.064 0.000 1.146 30 P CA 1.462 64.522 63.100 -0.067 0.000 0.808 30 P CB 0.145 31.813 31.700 -0.053 0.000 0.779 31 D N -2.484 117.873 120.400 -0.072 0.000 2.340 31 D HA 0.056 4.694 4.640 -0.003 0.000 0.217 31 D C 1.415 177.640 176.300 -0.123 0.000 1.081 31 D CA -0.106 53.846 54.000 -0.080 0.000 0.842 31 D CB -0.201 40.558 40.800 -0.069 0.000 0.934 31 D HN 0.006 nan 8.370 nan 0.000 0.511 32 L N -0.332 120.815 121.223 -0.127 0.000 2.902 32 L HA 0.494 4.832 4.340 -0.003 0.000 0.254 32 L C -0.554 176.255 176.870 -0.103 0.000 1.115 32 L CA 0.197 54.941 54.840 -0.160 0.000 0.947 32 L CB 0.668 42.613 42.059 -0.190 0.000 1.369 32 L HN 0.075 nan 8.230 nan 0.000 0.538 33 I N -0.993 119.524 120.570 -0.089 0.000 2.569 33 I HA 0.341 4.509 4.170 -0.003 0.000 0.290 33 I C -0.608 175.473 176.117 -0.059 0.000 1.088 33 I CA -0.234 61.022 61.300 -0.074 0.000 1.047 33 I CB 2.159 40.090 38.000 -0.115 0.000 1.237 33 I HN -0.226 nan 8.210 nan 0.000 0.421 34 S N 4.839 120.525 115.700 -0.022 0.000 2.536 34 S HA 0.593 5.061 4.470 -0.003 0.000 0.298 34 S C -0.693 173.919 174.600 0.020 0.000 1.083 34 S CA -0.708 57.492 58.200 -0.001 0.000 0.995 34 S CB 2.466 65.688 63.200 0.037 0.000 1.058 34 S HN 0.540 nan 8.310 nan 0.000 0.488 35 R N 1.517 122.025 120.500 0.013 0.000 2.494 35 R HA 0.655 4.993 4.340 -0.003 0.000 0.305 35 R C -0.636 175.726 176.300 0.104 0.000 0.959 35 R CA -0.298 55.826 56.100 0.040 0.000 0.864 35 R CB 1.088 31.361 30.300 -0.044 0.000 1.159 35 R HN 0.848 nan 8.270 nan 0.000 0.446 36 T N -0.086 114.563 114.554 0.157 0.000 2.831 36 T HA 0.797 5.145 4.350 -0.003 0.000 0.287 36 T C -0.852 173.973 174.700 0.208 0.000 1.070 36 T CA -0.924 61.279 62.100 0.171 0.000 1.010 36 T CB 1.802 70.764 68.868 0.157 0.000 1.264 36 T HN 0.573 nan 8.240 nan 0.000 0.532 37 A N 0.585 123.490 122.820 0.142 0.000 2.342 37 A HA 0.737 5.055 4.320 -0.003 0.000 0.323 37 A C 0.803 178.409 177.584 0.036 0.000 1.125 37 A CA -1.130 50.933 52.037 0.043 0.000 0.785 37 A CB 0.403 19.372 19.000 -0.051 0.000 1.221 37 A HN 1.161 nan 8.150 nan 0.000 0.463 38 I N -0.562 120.012 120.570 0.005 0.000 3.956 38 I HA 0.594 4.762 4.170 -0.003 0.000 0.333 38 I C 0.589 176.722 176.117 0.028 0.000 1.302 38 I CA 0.248 61.575 61.300 0.045 0.000 1.122 38 I CB 0.249 38.259 38.000 0.017 0.000 1.013 38 I HN 0.741 nan 8.210 nan 0.000 0.405 39 G N 1.036 109.825 108.800 -0.019 0.000 2.313 39 G HA2 0.385 4.343 3.960 -0.003 0.000 0.296 39 G HA3 0.385 4.343 3.960 -0.003 0.000 0.296 39 G C -1.000 173.860 174.900 -0.067 0.000 1.356 39 G CA -0.054 45.028 45.100 -0.031 0.000 0.833 39 G HN 0.221 nan 8.290 nan 0.000 0.552 40 T N -1.914 112.605 114.554 -0.059 0.000 2.932 40 T HA 0.777 5.125 4.350 -0.003 0.000 0.289 40 T C 0.765 175.429 174.700 -0.060 0.000 1.039 40 T CA 0.316 62.374 62.100 -0.070 0.000 1.024 40 T CB 1.516 70.349 68.868 -0.057 0.000 1.090 40 T HN 1.468 nan 8.240 nan 0.000 0.496 41 T N -0.524 113.992 114.554 -0.064 0.000 2.770 41 T HA 0.346 4.694 4.350 -0.003 0.000 0.281 41 T C 0.873 175.593 174.700 0.034 0.000 0.981 41 T CA -0.765 61.320 62.100 -0.025 0.000 0.955 41 T CB 0.222 69.056 68.868 -0.056 0.000 1.060 41 T HN 0.493 nan 8.240 nan 0.000 0.531 42 F N 0.407 120.322 119.950 -0.059 0.000 2.161 42 F HA 0.107 4.632 4.527 -0.003 0.000 0.300 42 F C 1.668 177.447 175.800 -0.036 0.000 1.089 42 F CA 1.374 59.349 58.000 -0.042 0.000 1.282 42 F CB -0.321 38.661 39.000 -0.030 0.000 1.010 42 F HN 0.398 nan 8.300 nan 0.000 0.485 43 L N -0.445 120.811 121.223 0.055 0.000 2.685 43 L HA 0.309 4.647 4.340 -0.003 0.000 0.233 43 L C 1.375 178.217 176.870 -0.047 0.000 1.173 43 L CA 0.480 55.304 54.840 -0.025 0.000 0.961 43 L CB -0.612 41.486 42.059 0.065 0.000 1.217 43 L HN 0.373 nan 8.230 nan 0.000 0.478 44 G N -0.193 108.570 108.800 -0.062 0.000 2.132 44 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.234 44 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.234 44 G C 0.072 174.964 174.900 -0.013 0.000 0.989 44 G CA -0.372 44.698 45.100 -0.049 0.000 0.676 44 G HN 0.385 nan 8.290 nan 0.000 0.522 45 N N 0.377 119.062 118.700 -0.025 0.000 2.515 45 N HA 0.245 4.983 4.740 -0.003 0.000 0.279 45 N C 0.018 175.494 175.510 -0.056 0.000 1.164 45 N CA -0.189 52.862 53.050 0.001 0.000 0.982 45 N CB 0.454 38.868 38.487 -0.122 0.000 1.170 45 N HN 0.454 nan 8.380 nan 0.000 0.474 46 N N 0.688 119.371 118.700 -0.027 0.000 2.444 46 N HA 0.265 5.003 4.740 -0.003 0.000 0.271 46 N C -0.268 174.985 175.510 -0.428 0.000 1.069 46 N CA -0.294 52.584 53.050 -0.286 0.000 0.965 46 N CB 1.240 39.430 38.487 -0.494 0.000 1.092 46 N HN 0.361 nan 8.380 nan 0.000 0.476 47 I N 3.895 124.279 120.570 -0.309 0.000 2.260 47 I HA 0.082 4.250 4.170 -0.003 0.000 0.297 47 I C -0.406 175.625 176.117 -0.143 0.000 1.143 47 I CA -0.351 60.840 61.300 -0.181 0.000 1.271 47 I CB -0.563 37.375 38.000 -0.104 0.000 1.461 47 I HN 0.377 nan 8.210 nan 0.000 0.530 48 Y N 5.655 126.077 120.300 0.203 0.000 2.411 48 Y HA 0.315 4.864 4.550 -0.003 0.000 0.333 48 Y C 0.064 176.020 175.900 0.094 0.000 1.186 48 Y CA -0.343 57.849 58.100 0.153 0.000 1.381 48 Y CB 0.607 39.182 38.460 0.191 0.000 1.273 48 Y HN 0.400 nan 8.280 nan 0.000 0.546 49 L N 4.272 125.619 121.223 0.207 0.000 2.362 49 L HA 0.559 4.897 4.340 -0.003 0.000 0.275 49 L C -1.440 175.506 176.870 0.128 0.000 0.998 49 L CA -0.608 54.288 54.840 0.092 0.000 0.820 49 L CB 1.233 43.246 42.059 -0.077 0.000 1.270 49 L HN 0.521 nan 8.230 nan 0.000 0.415 50 L N 4.677 125.968 121.223 0.113 0.000 2.282 50 L HA 0.507 4.845 4.340 -0.003 0.000 0.288 50 L C -0.128 176.824 176.870 0.136 0.000 1.033 50 L CA -0.583 54.312 54.840 0.092 0.000 0.807 50 L CB 1.375 43.464 42.059 0.050 0.000 1.209 50 L HN 0.580 nan 8.230 nan 0.000 0.423 51 K N 3.334 123.807 120.400 0.122 0.000 2.281 51 K HA 0.487 4.805 4.320 -0.003 0.000 0.272 51 K C -1.319 175.288 176.600 0.013 0.000 1.048 51 K CA -0.484 55.835 56.287 0.053 0.000 0.898 51 K CB 1.247 33.804 32.500 0.095 0.000 1.128 51 K HN 0.361 nan 8.250 nan 0.000 0.460 52 V N 3.454 123.396 119.914 0.048 0.000 2.357 52 V HA 0.762 4.880 4.120 -0.003 0.000 0.284 52 V C 0.307 176.472 176.094 0.119 0.000 1.018 52 V CA -0.326 62.034 62.300 0.101 0.000 0.841 52 V CB 0.966 32.917 31.823 0.212 0.000 0.991 52 V HN 1.023 nan 8.190 nan 0.000 0.437 53 G N 4.187 112.996 108.800 0.015 0.000 2.339 53 G HA2 0.234 4.192 3.960 -0.003 0.000 0.302 53 G HA3 0.234 4.192 3.960 -0.003 0.000 0.302 53 G C -1.623 173.216 174.900 -0.102 0.000 1.425 53 G CA -1.055 44.035 45.100 -0.016 0.000 0.899 53 G HN 0.341 nan 8.290 nan 0.000 0.619 54 K N 1.394 121.720 120.400 -0.123 0.000 2.316 54 K HA 0.382 4.700 4.320 -0.003 0.000 0.289 54 K C -2.308 174.259 176.600 -0.056 0.000 1.070 54 K CA -1.510 54.703 56.287 -0.124 0.000 0.928 54 K CB 1.250 33.685 32.500 -0.109 0.000 1.039 54 K HN 0.198 nan 8.250 nan 0.000 0.480 55 P HA 0.120 nan 4.420 nan 0.000 0.267 55 P C -0.033 177.262 177.300 -0.008 0.000 1.200 55 P CA 0.022 63.109 63.100 -0.020 0.000 0.772 55 P CB 0.765 32.457 31.700 -0.014 0.000 0.855 56 G N 1.512 110.313 108.800 0.002 0.000 2.506 56 G HA2 0.505 4.463 3.960 -0.003 0.000 0.292 56 G HA3 0.505 4.463 3.960 -0.003 0.000 0.292 56 G C -3.183 171.726 174.900 0.014 0.000 1.425 56 G CA -0.820 44.284 45.100 0.008 0.000 0.788 56 G HN 0.378 nan 8.290 nan 0.000 0.490 57 P HA 0.307 nan 4.420 nan 0.000 0.275 57 P C -0.101 177.212 177.300 0.020 0.000 1.227 57 P CA -0.160 62.951 63.100 0.018 0.000 0.781 57 P CB 0.732 32.441 31.700 0.015 0.000 0.906 58 N N 0.003 118.719 118.700 0.026 0.000 2.716 58 N HA -0.175 4.563 4.740 -0.003 0.000 0.250 58 N C -0.597 174.930 175.510 0.028 0.000 1.033 58 N CA 1.035 54.102 53.050 0.028 0.000 0.727 58 N CB -1.000 37.499 38.487 0.021 0.000 0.950 58 N HN 0.480 nan 8.380 nan 0.000 0.541 59 K N 0.765 121.183 120.400 0.029 0.000 2.249 59 K HA 0.268 4.586 4.320 -0.003 0.000 0.280 59 K C -1.912 174.706 176.600 0.031 0.000 1.033 59 K CA -1.349 54.949 56.287 0.019 0.000 0.946 59 K CB 0.697 33.198 32.500 0.002 0.000 1.005 59 K HN 0.095 nan 8.250 nan 0.000 0.469 60 P HA 0.168 nan 4.420 nan 0.000 0.274 60 P C -1.283 176.028 177.300 0.018 0.000 1.256 60 P CA -0.471 62.653 63.100 0.039 0.000 0.795 60 P CB 1.017 32.736 31.700 0.032 0.000 1.038 61 A N 0.885 123.746 122.820 0.069 0.000 2.556 61 A HA 0.753 5.071 4.320 -0.003 0.000 0.294 61 A C -0.923 176.732 177.584 0.118 0.000 1.091 61 A CA -0.790 51.284 52.037 0.063 0.000 0.704 61 A CB 1.172 20.316 19.000 0.240 0.000 1.300 61 A HN 0.439 nan 8.150 nan 0.000 0.406 62 I N 0.739 121.349 120.570 0.068 0.000 2.474 62 I HA 0.413 4.581 4.170 -0.003 0.000 0.294 62 I C -1.229 175.119 176.117 0.384 0.000 1.005 62 I CA -0.372 61.054 61.300 0.209 0.000 1.113 62 I CB 1.906 39.968 38.000 0.102 0.000 1.289 62 I HN 0.683 nan 8.210 nan 0.000 0.436 63 F N 7.443 127.596 119.950 0.338 0.000 2.427 63 F HA 0.634 5.159 4.527 -0.003 0.000 0.346 63 F C -0.420 175.497 175.800 0.195 0.000 1.120 63 F CA -0.559 57.672 58.000 0.386 0.000 1.033 63 F CB 1.399 40.700 39.000 0.501 0.000 1.126 63 F HN 0.371 nan 8.300 nan 0.000 0.462 64 M N 6.846 126.314 119.600 -0.219 0.000 2.263 64 M HA 0.344 4.822 4.480 -0.003 0.000 0.295 64 M C -2.081 174.082 176.300 -0.229 0.000 1.028 64 M CA -0.466 54.733 55.300 -0.169 0.000 0.921 64 M CB 1.508 33.977 32.600 -0.219 0.000 1.601 64 M HN 0.708 nan 8.290 nan 0.000 0.440 65 D N 3.280 123.686 120.400 0.010 0.000 2.350 65 D HA 0.714 5.352 4.640 -0.003 0.000 0.238 65 D C -1.314 175.047 176.300 0.102 0.000 0.989 65 D CA -0.477 53.596 54.000 0.121 0.000 0.921 65 D CB 1.872 42.938 40.800 0.443 0.000 1.297 65 D HN 0.626 nan 8.370 nan 0.000 0.490 66 c N -0.489 118.150 118.600 0.064 0.000 2.848 66 c HA 0.885 5.453 4.570 -0.003 0.000 0.317 66 c C 1.084 175.071 174.090 -0.173 0.000 1.260 66 c CA 0.050 56.360 56.329 -0.032 0.000 1.656 66 c CB 0.885 43.377 42.510 -0.030 0.000 2.174 66 c HN 1.118 nan 8.230 nan 0.000 0.479 67 G N 0.549 109.103 108.800 -0.409 0.000 2.176 67 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 67 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 67 G C 0.352 175.167 174.900 -0.140 0.000 1.024 67 G CA 0.478 45.202 45.100 -0.626 0.000 0.755 67 G HN 0.684 nan 8.290 nan 0.000 0.507 68 F N 0.267 120.053 119.950 -0.273 0.000 2.091 68 F HA 0.036 4.561 4.527 -0.003 0.000 0.299 68 F C 1.926 177.668 175.800 -0.097 0.000 1.103 68 F CA 2.067 59.939 58.000 -0.213 0.000 1.228 68 F CB -0.017 38.749 39.000 -0.391 0.000 0.984 68 F HN 0.461 nan 8.300 nan 0.000 0.477 69 H N -1.685 117.515 119.070 0.217 0.000 2.504 69 H HA 0.434 4.988 4.556 -0.003 0.000 0.322 69 H C 0.874 176.380 175.328 0.297 0.000 1.055 69 H CA -0.273 55.910 56.048 0.224 0.000 1.231 69 H CB 1.576 31.469 29.762 0.218 0.000 1.417 69 H HN 0.104 nan 8.280 nan 0.000 0.472 70 A N 3.951 127.050 122.820 0.464 0.000 1.908 70 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 70 A C 2.161 180.154 177.584 0.681 0.000 1.181 70 A CA 1.503 53.910 52.037 0.618 0.000 0.627 70 A CB -0.294 19.078 19.000 0.620 0.000 0.818 70 A HN 0.858 nan 8.150 nan 0.000 0.445 71 R N 0.168 120.870 120.500 0.336 0.000 2.307 71 R HA 0.056 4.394 4.340 -0.003 0.000 0.199 71 R C -0.277 176.118 176.300 0.159 0.000 1.000 71 R CA 0.786 56.936 56.100 0.084 0.000 1.023 71 R CB -0.299 29.839 30.300 -0.270 0.000 0.908 71 R HN 0.491 nan 8.270 nan 0.000 0.473 72 E N 1.075 121.534 120.200 0.433 0.000 2.110 72 E HA -0.010 4.338 4.350 -0.003 0.000 0.300 72 E C -0.287 176.718 176.600 0.675 0.000 1.278 72 E CA -0.522 56.194 56.400 0.527 0.000 1.365 72 E CB 0.026 30.026 29.700 0.500 0.000 1.283 72 E HN 0.344 nan 8.360 nan 0.000 0.490 73 W N 0.453 121.873 121.300 0.200 0.000 2.392 73 W HA -0.140 4.518 4.660 -0.003 0.000 0.279 73 W C 1.795 178.470 176.519 0.259 0.000 1.225 73 W CA 0.100 57.470 57.345 0.042 0.000 1.233 73 W CB -0.426 28.689 29.460 -0.574 0.000 1.122 73 W HN 0.425 nan 8.180 nan 0.000 0.561 74 I N -0.041 120.842 120.570 0.522 0.000 2.614 74 I HA -0.223 3.945 4.170 -0.003 0.000 0.258 74 I C 2.597 179.011 176.117 0.496 0.000 1.189 74 I CA 1.683 63.330 61.300 0.579 0.000 1.462 74 I CB -0.795 37.467 38.000 0.437 0.000 1.092 74 I HN -0.133 nan 8.210 nan 0.000 0.442 75 S N 0.009 115.989 115.700 0.467 0.000 2.356 75 S HA -0.261 4.207 4.470 -0.003 0.000 0.223 75 S C 2.096 176.872 174.600 0.294 0.000 1.032 75 S CA 1.795 60.192 58.200 0.328 0.000 1.005 75 S CB -0.484 62.823 63.200 0.178 0.000 0.867 75 S HN 0.664 nan 8.310 nan 0.000 0.449 76 H N 1.349 120.532 119.070 0.189 0.000 2.352 76 H HA 0.151 4.705 4.556 -0.003 0.000 0.299 76 H C 2.434 177.849 175.328 0.146 0.000 1.097 76 H CA 1.434 57.529 56.048 0.079 0.000 1.311 76 H CB -0.831 28.853 29.762 -0.130 0.000 1.377 76 H HN 0.505 nan 8.280 nan 0.000 0.504 77 A N 0.479 123.551 122.820 0.422 0.000 1.933 77 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 77 A C 2.155 179.947 177.584 0.348 0.000 1.175 77 A CA 1.395 53.643 52.037 0.352 0.000 0.628 77 A CB -0.933 18.323 19.000 0.428 0.000 0.814 77 A HN 0.419 nan 8.150 nan 0.000 0.444 78 F N 0.131 120.228 119.950 0.246 0.000 2.146 78 F HA -0.186 4.339 4.527 -0.003 0.000 0.298 78 F C 2.427 178.392 175.800 0.274 0.000 1.096 78 F CA 1.334 59.472 58.000 0.230 0.000 1.275 78 F CB -0.710 38.372 39.000 0.137 0.000 1.008 78 F HN 0.287 nan 8.300 nan 0.000 0.480 79 c N 0.389 119.037 118.600 0.080 0.000 2.425 79 c HA -0.192 4.376 4.570 -0.003 0.000 0.277 79 c C 2.746 176.898 174.090 0.102 0.000 1.280 79 c CA 1.399 57.733 56.329 0.008 0.000 1.744 79 c CB -1.198 41.361 42.510 0.082 0.000 1.989 79 c HN 0.562 nan 8.230 nan 0.000 0.491 80 Q N -1.202 118.633 119.800 0.057 0.000 2.079 80 Q HA -0.195 4.143 4.340 -0.003 0.000 0.200 80 Q C 2.242 178.452 176.000 0.351 0.000 0.974 80 Q CA 1.506 57.295 55.803 -0.023 0.000 0.840 80 Q CB -0.277 28.169 28.738 -0.486 0.000 0.898 80 Q HN 0.830 nan 8.270 nan 0.000 0.430 81 W N 0.648 122.012 121.300 0.107 0.000 2.335 81 W HA -0.251 4.407 4.660 -0.003 0.000 0.311 81 W C 1.823 178.280 176.519 -0.102 0.000 1.213 81 W CA 1.288 58.657 57.345 0.041 0.000 1.274 81 W CB -0.527 28.933 29.460 -0.000 0.000 1.148 81 W HN 0.173 nan 8.180 nan 0.000 0.498 82 F N 1.185 121.045 119.950 -0.151 0.000 2.091 82 F HA -0.299 4.226 4.527 -0.003 0.000 0.299 82 F C 2.236 177.948 175.800 -0.147 0.000 1.103 82 F CA 2.821 60.663 58.000 -0.262 0.000 1.228 82 F CB -0.850 37.855 39.000 -0.492 0.000 0.984 82 F HN -0.302 nan 8.300 nan 0.000 0.477 83 V N 1.080 121.078 119.914 0.139 0.000 2.343 83 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 83 V C 2.573 178.628 176.094 -0.066 0.000 1.051 83 V CA 2.344 64.705 62.300 0.103 0.000 1.036 83 V CB -0.842 31.203 31.823 0.370 0.000 0.654 83 V HN 0.375 nan 8.190 nan 0.000 0.451 84 R N 0.281 120.734 120.500 -0.079 0.000 2.075 84 R HA -0.233 4.105 4.340 -0.003 0.000 0.232 84 R C 2.345 178.420 176.300 -0.375 0.000 1.126 84 R CA 2.097 58.022 56.100 -0.291 0.000 0.963 84 R CB -0.269 29.578 30.300 -0.755 0.000 0.858 84 R HN 0.659 nan 8.270 nan 0.000 0.435 85 E N 0.105 120.027 120.200 -0.463 0.000 2.110 85 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 85 E C 1.738 178.162 176.600 -0.295 0.000 0.988 85 E CA 1.464 57.638 56.400 -0.376 0.000 0.804 85 E CB -0.147 29.367 29.700 -0.309 0.000 0.745 85 E HN 0.474 nan 8.360 nan 0.000 0.458 86 A N 0.620 123.197 122.820 -0.405 0.000 1.865 86 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 86 A C 2.495 180.017 177.584 -0.104 0.000 1.191 86 A CA 2.150 54.007 52.037 -0.301 0.000 0.623 86 A CB -1.108 17.643 19.000 -0.417 0.000 0.826 86 A HN 0.392 nan 8.150 nan 0.000 0.444 87 V N -2.454 117.391 119.914 -0.116 0.000 2.667 87 V HA -0.047 4.071 4.120 -0.003 0.000 0.252 87 V C 2.196 178.291 176.094 0.001 0.000 1.065 87 V CA 1.609 63.882 62.300 -0.046 0.000 1.083 87 V CB -0.778 31.001 31.823 -0.074 0.000 0.692 87 V HN 0.427 nan 8.190 nan 0.000 0.468 88 L N 1.435 122.621 121.223 -0.061 0.000 2.109 88 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 88 L C 2.730 179.628 176.870 0.047 0.000 1.086 88 L CA 1.951 56.764 54.840 -0.045 0.000 0.760 88 L CB -0.527 41.444 42.059 -0.147 0.000 0.910 88 L HN 0.642 nan 8.230 nan 0.000 0.437 89 T N -4.801 109.782 114.554 0.048 0.000 3.040 89 T HA -0.052 4.296 4.350 -0.003 0.000 0.250 89 T C 0.555 175.335 174.700 0.132 0.000 1.058 89 T CA -0.317 61.845 62.100 0.103 0.000 0.988 89 T CB -0.367 68.516 68.868 0.024 0.000 0.993 89 T HN 0.085 nan 8.240 nan 0.000 0.519 90 Y N 2.700 123.012 120.300 0.020 0.000 2.729 90 Y HA 0.355 4.903 4.550 -0.003 0.000 0.331 90 Y C 1.449 177.277 175.900 -0.119 0.000 1.208 90 Y CA 0.869 58.949 58.100 -0.035 0.000 1.521 90 Y CB -0.290 38.150 38.460 -0.034 0.000 1.233 90 Y HN 0.427 nan 8.280 nan 0.000 0.539 91 G N 3.767 112.002 108.800 -0.942 0.000 2.213 91 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.236 91 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.236 91 G C 0.406 174.779 174.900 -0.878 0.000 0.991 91 G CA 0.573 45.093 45.100 -0.966 0.000 0.629 91 G HN 0.701 nan 8.290 nan 0.000 0.517 92 Y N -0.095 120.073 120.300 -0.220 0.000 2.638 92 Y HA 0.446 4.994 4.550 -0.003 0.000 0.275 92 Y C 1.266 177.082 175.900 -0.139 0.000 1.122 92 Y CA 0.346 58.357 58.100 -0.148 0.000 1.266 92 Y CB 0.678 39.076 38.460 -0.104 0.000 1.317 92 Y HN 0.197 nan 8.280 nan 0.000 0.501 93 E N 1.409 121.603 120.200 -0.011 0.000 2.134 93 E HA 0.142 4.490 4.350 -0.003 0.000 0.278 93 E C 0.732 177.236 176.600 -0.160 0.000 0.959 93 E CA 0.281 56.648 56.400 -0.056 0.000 0.783 93 E CB 1.689 31.383 29.700 -0.011 0.000 1.095 93 E HN 0.331 nan 8.360 nan 0.000 0.399 94 S N 4.960 120.528 115.700 -0.220 0.000 2.365 94 S HA -0.226 4.242 4.470 -0.003 0.000 0.225 94 S C 1.543 175.901 174.600 -0.402 0.000 1.039 94 S CA 1.130 59.134 58.200 -0.326 0.000 1.033 94 S CB -0.448 62.513 63.200 -0.398 0.000 0.887 94 S HN 0.643 nan 8.310 nan 0.000 0.447 95 H N 0.551 119.431 119.070 -0.316 0.000 2.293 95 H HA 0.055 4.609 4.556 -0.003 0.000 0.300 95 H C 2.238 176.943 175.328 -1.038 0.000 1.082 95 H CA 1.882 57.544 56.048 -0.644 0.000 1.308 95 H CB -0.608 28.833 29.762 -0.535 0.000 1.375 95 H HN 0.463 nan 8.280 nan 0.000 0.495 96 M N 0.798 120.128 119.600 -0.451 0.000 2.213 96 M HA -0.112 4.366 4.480 -0.003 0.000 0.263 96 M C 2.031 178.317 176.300 -0.023 0.000 1.062 96 M CA 1.397 56.582 55.300 -0.191 0.000 1.105 96 M CB -0.464 32.139 32.600 0.005 0.000 1.385 96 M HN 0.046 nan 8.290 nan 0.000 0.417 97 T N -0.066 114.412 114.554 -0.126 0.000 2.746 97 T HA -0.189 4.159 4.350 -0.003 0.000 0.267 97 T C 1.676 176.384 174.700 0.013 0.000 1.039 97 T CA 1.811 63.837 62.100 -0.122 0.000 1.142 97 T CB -0.289 68.364 68.868 -0.359 0.000 0.866 97 T HN 0.622 nan 8.240 nan 0.000 0.444 98 E N 0.344 120.490 120.200 -0.091 0.000 2.072 98 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 98 E C 1.857 178.581 176.600 0.207 0.000 0.985 98 E CA 0.941 57.350 56.400 0.015 0.000 0.801 98 E CB -0.300 29.379 29.700 -0.035 0.000 0.750 98 E HN 0.634 nan 8.360 nan 0.000 0.452 99 F N -0.007 120.035 119.950 0.154 0.000 2.065 99 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 99 F C 2.146 178.018 175.800 0.119 0.000 1.112 99 F CA 0.059 58.154 58.000 0.159 0.000 1.212 99 F CB -0.128 39.075 39.000 0.338 0.000 0.975 99 F HN 0.168 nan 8.300 nan 0.000 0.476 100 L N 0.152 121.618 121.223 0.406 0.000 2.217 100 L HA -0.130 4.208 4.340 -0.003 0.000 0.211 100 L C 1.866 178.825 176.870 0.147 0.000 1.107 100 L CA 1.242 56.235 54.840 0.255 0.000 0.783 100 L CB -1.254 40.935 42.059 0.217 0.000 0.919 100 L HN 0.048 nan 8.230 nan 0.000 0.442 101 N N -0.193 118.630 118.700 0.205 0.000 2.142 101 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 101 N C 1.679 177.235 175.510 0.077 0.000 1.023 101 N CA 1.111 54.243 53.050 0.136 0.000 0.852 101 N CB 0.052 38.621 38.487 0.137 0.000 0.998 101 N HN 0.367 nan 8.380 nan 0.000 0.424 102 K N -0.320 120.132 120.400 0.086 0.000 2.276 102 K HA 0.142 4.461 4.320 -0.003 0.000 0.198 102 K C 0.193 176.797 176.600 0.007 0.000 1.052 102 K CA 0.319 56.636 56.287 0.050 0.000 0.984 102 K CB 0.312 32.854 32.500 0.071 0.000 0.836 102 K HN 0.094 nan 8.250 nan 0.000 0.490 103 L N -2.193 119.013 121.223 -0.029 0.000 2.303 103 L HA 0.591 4.929 4.340 -0.003 0.000 0.256 103 L C -1.290 175.472 176.870 -0.181 0.000 1.034 103 L CA -1.089 53.676 54.840 -0.125 0.000 0.832 103 L CB 1.141 43.067 42.059 -0.221 0.000 1.403 103 L HN -0.276 nan 8.230 nan 0.000 0.419 104 D N 0.462 120.726 120.400 -0.227 0.000 2.192 104 D HA 0.454 5.092 4.640 -0.003 0.000 0.246 104 D C -1.238 174.851 176.300 -0.353 0.000 1.042 104 D CA 0.257 54.102 54.000 -0.259 0.000 0.847 104 D CB 1.801 42.415 40.800 -0.310 0.000 1.186 104 D HN 0.376 nan 8.370 nan 0.000 0.461 105 F N 1.483 121.383 119.950 -0.083 0.000 2.391 105 F HA 0.241 4.766 4.527 -0.004 0.000 0.359 105 F C 0.246 175.952 175.800 -0.156 0.000 1.122 105 F CA -0.777 57.201 58.000 -0.036 0.000 1.120 105 F CB 0.632 39.724 39.000 0.154 0.000 1.142 105 F HN 0.183 nan 8.300 nan 0.000 0.483 106 Y N 2.973 123.372 120.300 0.165 0.000 2.404 106 Y HA 0.439 4.987 4.550 -0.003 0.000 0.344 106 Y C -0.151 175.579 175.900 -0.283 0.000 0.995 106 Y CA -0.734 57.346 58.100 -0.034 0.000 1.201 106 Y CB 0.889 39.349 38.460 0.001 0.000 1.151 106 Y HN 0.174 nan 8.280 nan 0.000 0.517 107 V N 6.386 126.277 119.914 -0.039 0.000 2.378 107 V HA 0.234 4.352 4.120 -0.003 0.000 0.288 107 V C -0.387 175.661 176.094 -0.077 0.000 1.016 107 V CA -0.894 61.340 62.300 -0.110 0.000 0.840 107 V CB 1.638 33.475 31.823 0.023 0.000 0.994 107 V HN 0.628 nan 8.190 nan 0.000 0.431 108 L N 8.136 129.270 121.223 -0.147 0.000 2.272 108 L HA 0.411 4.749 4.340 -0.003 0.000 0.284 108 L C -1.586 175.331 176.870 0.079 0.000 1.045 108 L CA -1.821 53.015 54.840 -0.007 0.000 0.842 108 L CB 2.232 44.302 42.059 0.018 0.000 1.224 108 L HN 0.425 nan 8.230 nan 0.000 0.430 109 P HA -0.085 nan 4.420 nan 0.000 0.217 109 P C -0.520 176.855 177.300 0.125 0.000 1.150 109 P CA 0.880 64.101 63.100 0.203 0.000 0.832 109 P CB 0.290 32.210 31.700 0.367 0.000 0.787 110 V N -0.435 119.569 119.914 0.150 0.000 2.577 110 V HA 0.117 4.235 4.120 -0.003 0.000 0.294 110 V C 0.626 176.690 176.094 -0.050 0.000 1.052 110 V CA -0.450 61.857 62.300 0.012 0.000 0.891 110 V CB 1.819 33.699 31.823 0.095 0.000 1.017 110 V HN -0.151 nan 8.190 nan 0.000 0.436 111 L N 3.938 125.100 121.223 -0.101 0.000 2.084 111 L HA 0.319 4.657 4.340 -0.003 0.000 0.202 111 L C 1.363 178.124 176.870 -0.181 0.000 1.074 111 L CA 1.771 56.519 54.840 -0.153 0.000 0.757 111 L CB -0.166 41.715 42.059 -0.295 0.000 0.918 111 L HN 0.726 nan 8.230 nan 0.000 0.444 112 N N 0.306 118.922 118.700 -0.140 0.000 3.188 112 N HA 0.098 4.836 4.740 -0.003 0.000 0.279 112 N C 0.954 176.469 175.510 0.009 0.000 1.213 112 N CA 0.186 53.208 53.050 -0.046 0.000 1.138 112 N CB -0.382 38.133 38.487 0.048 0.000 1.417 112 N HN 0.393 nan 8.380 nan 0.000 0.526 113 I N 0.057 120.529 120.570 -0.165 0.000 2.315 113 I HA -0.223 3.945 4.170 -0.003 0.000 0.248 113 I C 1.287 177.343 176.117 -0.102 0.000 1.117 113 I CA 0.850 61.955 61.300 -0.325 0.000 1.404 113 I CB 0.048 37.518 38.000 -0.884 0.000 1.071 113 I HN 0.275 nan 8.210 nan 0.000 0.419 114 D N 0.937 121.311 120.400 -0.043 0.000 2.117 114 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 114 D C 2.253 178.645 176.300 0.153 0.000 0.987 114 D CA 1.634 55.659 54.000 0.043 0.000 0.829 114 D CB -0.626 40.209 40.800 0.058 0.000 0.961 114 D HN 0.394 nan 8.370 nan 0.000 0.460 115 G N -0.491 108.457 108.800 0.248 0.000 2.422 115 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 115 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 115 G C 1.571 176.786 174.900 0.525 0.000 1.140 115 G CA 0.409 45.779 45.100 0.451 0.000 0.775 115 G HN 0.247 nan 8.290 nan 0.000 0.545 116 Y N 1.346 121.836 120.300 0.317 0.000 2.200 116 Y HA -0.009 4.539 4.550 -0.003 0.000 0.290 116 Y C 2.586 178.714 175.900 0.381 0.000 1.137 116 Y CA 0.908 59.223 58.100 0.358 0.000 1.163 116 Y CB -0.224 38.385 38.460 0.247 0.000 0.988 116 Y HN 0.178 nan 8.280 nan 0.000 0.518 117 I N -1.215 119.496 120.570 0.237 0.000 2.208 117 I HA -0.378 3.790 4.170 -0.003 0.000 0.245 117 I C 2.044 178.294 176.117 0.222 0.000 1.097 117 I CA 1.760 63.154 61.300 0.156 0.000 1.363 117 I CB -0.648 37.435 38.000 0.137 0.000 1.051 117 I HN 0.200 nan 8.210 nan 0.000 0.413 118 Y N 1.933 122.289 120.300 0.094 0.000 2.224 118 Y HA -0.292 4.256 4.550 -0.003 0.000 0.289 118 Y C 2.964 178.935 175.900 0.119 0.000 1.146 118 Y CA 2.029 60.139 58.100 0.016 0.000 1.182 118 Y CB -0.551 37.777 38.460 -0.219 0.000 0.983 118 Y HN 0.324 nan 8.280 nan 0.000 0.524 119 T N -4.110 110.639 114.554 0.325 0.000 2.962 119 T HA -0.212 4.136 4.350 -0.003 0.000 0.270 119 T C 1.525 176.356 174.700 0.218 0.000 1.088 119 T CA 1.184 63.457 62.100 0.288 0.000 1.127 119 T CB -0.717 68.450 68.868 0.499 0.000 0.883 119 T HN 0.437 nan 8.240 nan 0.000 0.493 120 W N 2.118 123.455 121.300 0.062 0.000 2.737 120 W HA 0.170 4.828 4.660 -0.003 0.000 0.262 120 W C 2.692 179.196 176.519 -0.025 0.000 1.282 120 W CA 1.018 58.378 57.345 0.026 0.000 1.386 120 W CB 0.064 29.425 29.460 -0.166 0.000 1.099 120 W HN 0.499 nan 8.180 nan 0.000 0.621 121 T N -4.654 109.950 114.554 0.083 0.000 3.026 121 T HA 0.171 4.520 4.350 -0.003 0.000 0.245 121 T C 1.579 176.170 174.700 -0.181 0.000 1.004 121 T CA 0.471 62.556 62.100 -0.024 0.000 1.069 121 T CB 0.190 69.045 68.868 -0.022 0.000 1.005 121 T HN -0.243 nan 8.240 nan 0.000 0.472 122 K N 0.445 120.600 120.400 -0.408 0.000 2.485 122 K HA 0.317 4.635 4.320 -0.003 0.000 0.200 122 K C -0.058 176.316 176.600 -0.377 0.000 1.352 122 K CA 0.193 56.164 56.287 -0.527 0.000 0.953 122 K CB 0.498 32.356 32.500 -1.070 0.000 1.387 122 K HN 0.278 nan 8.250 nan 0.000 0.512 123 N N 1.139 119.630 118.700 -0.348 0.000 2.664 123 N HA 0.087 4.825 4.740 -0.003 0.000 0.268 123 N C 0.225 175.764 175.510 0.048 0.000 1.222 123 N CA 0.038 53.055 53.050 -0.055 0.000 0.805 123 N CB 1.364 39.946 38.487 0.158 0.000 1.399 123 N HN -0.200 nan 8.380 nan 0.000 0.547 124 R N 2.858 123.327 120.500 -0.051 0.000 2.200 124 R HA 0.108 4.446 4.340 -0.003 0.000 0.234 124 R C 0.973 177.206 176.300 -0.112 0.000 1.127 124 R CA 1.619 57.626 56.100 -0.156 0.000 0.989 124 R CB 0.014 30.140 30.300 -0.290 0.000 0.869 124 R HN 0.545 nan 8.270 nan 0.000 0.459 125 M N -0.617 118.985 119.600 0.003 0.000 2.419 125 M HA 0.077 4.555 4.480 -0.003 0.000 0.252 125 M C -0.332 175.997 176.300 0.049 0.000 1.143 125 M CA -0.311 54.980 55.300 -0.015 0.000 0.985 125 M CB -0.478 32.125 32.600 0.005 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 3.052 124.374 121.300 0.036 0.000 2.170 126 W HA -0.010 4.648 4.660 -0.003 0.000 0.342 126 W C 1.031 177.587 176.519 0.062 0.000 1.294 126 W CA 0.855 58.264 57.345 0.106 0.000 1.246 126 W CB 0.619 30.251 29.460 0.286 0.000 1.156 126 W HN 0.388 nan 8.180 nan 0.000 0.572 127 R N 2.126 122.241 120.500 -0.643 0.000 2.470 127 R HA 0.183 4.521 4.340 -0.003 0.000 0.210 127 R C 0.214 176.403 176.300 -0.185 0.000 0.873 127 R CA -0.260 55.654 56.100 -0.309 0.000 1.015 127 R CB 0.141 30.201 30.300 -0.400 0.000 1.348 127 R HN 0.214 nan 8.270 nan 0.000 0.650 128 K N 1.898 121.964 120.400 -0.556 0.000 2.140 128 K HA 0.120 4.438 4.320 -0.003 0.000 0.237 128 K C 0.325 177.112 176.600 0.312 0.000 1.045 128 K CA 0.365 56.604 56.287 -0.081 0.000 0.896 128 K CB 0.556 32.962 32.500 -0.156 0.000 1.122 128 K HN 0.188 nan 8.250 nan 0.000 0.503 129 T N -0.868 113.838 114.554 0.255 0.000 2.681 129 T HA 0.120 4.468 4.350 -0.003 0.000 0.333 129 T C 0.779 175.649 174.700 0.284 0.000 1.049 129 T CA -0.307 61.929 62.100 0.226 0.000 1.002 129 T CB 0.413 69.322 68.868 0.069 0.000 1.161 129 T HN 0.386 nan 8.240 nan 0.000 0.519 130 R N 0.394 120.928 120.500 0.057 0.000 2.659 130 R HA 0.260 4.598 4.340 -0.003 0.000 0.418 130 R C 0.465 176.583 176.300 -0.303 0.000 1.076 130 R CA -0.241 55.797 56.100 -0.104 0.000 1.093 130 R CB -0.093 30.105 30.300 -0.170 0.000 1.400 130 R HN 0.854 nan 8.270 nan 0.000 0.583 131 S N 0.369 115.752 115.700 -0.528 0.000 2.585 131 S HA 0.190 4.658 4.470 -0.003 0.000 0.273 131 S C 0.776 174.952 174.600 -0.707 0.000 1.339 131 S CA -0.446 56.948 58.200 -1.344 0.000 1.028 131 S CB 1.132 63.702 63.200 -1.051 0.000 0.906 131 S HN 0.269 nan 8.310 nan 0.000 0.528 132 T N 0.633 114.784 114.554 -0.671 0.000 2.828 132 T HA 0.401 4.749 4.350 -0.003 0.000 0.290 132 T C -0.378 174.258 174.700 -0.108 0.000 1.019 132 T CA -0.886 61.104 62.100 -0.185 0.000 1.031 132 T CB 0.058 68.940 68.868 0.023 0.000 1.001 132 T HN 0.696 nan 8.240 nan 0.000 0.531 133 N N 0.245 118.921 118.700 -0.040 0.000 2.258 133 N HA 0.505 5.243 4.740 -0.003 0.000 0.299 133 N C -0.647 174.864 175.510 0.002 0.000 1.047 133 N CA -0.601 52.445 53.050 -0.005 0.000 0.814 133 N CB 2.143 40.608 38.487 -0.036 0.000 1.413 133 N HN 0.989 nan 8.380 nan 0.000 0.478 134 A N 0.289 123.123 122.820 0.023 0.000 2.511 134 A HA 0.468 4.786 4.320 -0.003 0.000 0.242 134 A C 1.304 178.891 177.584 0.004 0.000 1.069 134 A CA 0.935 52.984 52.037 0.021 0.000 0.763 134 A CB -0.479 18.541 19.000 0.032 0.000 1.001 134 A HN 1.001 nan 8.150 nan 0.000 0.498 135 G N 0.580 109.381 108.800 0.002 0.000 2.159 135 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.256 135 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.256 135 G C 0.391 175.281 174.900 -0.016 0.000 0.977 135 G CA 1.037 46.134 45.100 -0.005 0.000 0.652 135 G HN 2.114 nan 8.290 nan 0.000 0.531 136 T N -1.982 112.559 114.554 -0.021 0.000 2.840 136 T HA 0.575 4.923 4.350 -0.003 0.000 0.317 136 T C 1.299 175.985 174.700 -0.024 0.000 1.401 136 T CA 1.111 63.193 62.100 -0.031 0.000 1.028 136 T CB 0.957 69.790 68.868 -0.059 0.000 1.317 136 T HN 0.850 nan 8.240 nan 0.000 0.495 137 T N -0.502 114.040 114.554 -0.020 0.000 3.081 137 T HA 0.192 4.540 4.350 -0.003 0.000 0.255 137 T C 1.122 175.813 174.700 -0.015 0.000 1.113 137 T CA 0.032 62.125 62.100 -0.013 0.000 1.082 137 T CB -0.743 68.123 68.868 -0.004 0.000 0.939 137 T HN 0.600 nan 8.240 nan 0.000 0.506 138 c N 2.111 120.696 118.600 -0.024 0.000 2.642 138 c HA 0.413 4.981 4.570 -0.003 0.000 0.420 138 c C 0.723 174.808 174.090 -0.009 0.000 1.349 138 c CA -0.952 55.370 56.329 -0.012 0.000 1.821 138 c CB -1.125 41.355 42.510 -0.050 0.000 2.637 138 c HN 0.540 nan 8.230 nan 0.000 0.605 139 I N 2.912 123.517 120.570 0.058 0.000 2.441 139 I HA 0.641 4.809 4.170 -0.003 0.000 0.295 139 I C 0.591 176.831 176.117 0.205 0.000 0.994 139 I CA 0.368 61.702 61.300 0.057 0.000 1.144 139 I CB 1.295 39.263 38.000 -0.053 0.000 1.314 139 I HN 0.962 nan 8.210 nan 0.000 0.445 140 G N 3.536 112.409 108.800 0.122 0.000 2.712 140 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.686 140 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.686 140 G C -0.771 174.262 174.900 0.223 0.000 1.181 140 G CA -0.978 44.241 45.100 0.198 0.000 0.762 140 G HN 0.586 nan 8.290 nan 0.000 0.641 141 T N 1.145 115.806 114.554 0.178 0.000 2.887 141 T HA 0.536 4.884 4.350 -0.003 0.000 0.288 141 T C -0.436 174.337 174.700 0.121 0.000 1.021 141 T CA -0.329 61.874 62.100 0.172 0.000 1.000 141 T CB 1.821 70.713 68.868 0.040 0.000 1.034 141 T HN 0.764 nan 8.240 nan 0.000 0.467 142 D N 3.285 123.757 120.400 0.121 0.000 2.344 142 D HA 0.153 4.791 4.640 -0.003 0.000 0.253 142 D C -1.169 175.276 176.300 0.241 0.000 1.255 142 D CA -2.211 51.900 54.000 0.186 0.000 0.894 142 D CB 1.276 42.180 40.800 0.175 0.000 1.067 142 D HN 0.093 nan 8.370 nan 0.000 0.492 143 P HA -0.125 nan 4.420 nan 0.000 0.220 143 P C 0.681 178.320 177.300 0.564 0.000 1.148 143 P CA 0.618 63.881 63.100 0.271 0.000 0.803 143 P CB 0.345 32.100 31.700 0.092 0.000 0.782 144 N N -0.298 118.762 118.700 0.600 0.000 2.362 144 N HA 0.038 4.776 4.740 -0.003 0.000 0.204 144 N C 0.931 176.668 175.510 0.378 0.000 1.166 144 N CA 0.073 53.432 53.050 0.515 0.000 0.831 144 N CB -0.317 38.339 38.487 0.282 0.000 1.008 144 N HN 0.012 nan 8.380 nan 0.000 0.472 145 R N -1.172 119.538 120.500 0.350 0.000 2.572 145 R HA 0.259 4.597 4.340 -0.003 0.000 0.370 145 R C 0.562 177.055 176.300 0.321 0.000 1.005 145 R CA -0.067 56.184 56.100 0.252 0.000 1.146 145 R CB 0.201 30.575 30.300 0.124 0.000 1.390 145 R HN 0.156 nan 8.270 nan 0.000 0.553 146 N N 0.171 119.086 118.700 0.358 0.000 2.205 146 N HA 0.104 4.842 4.740 -0.003 0.000 0.201 146 N C -0.647 174.832 175.510 -0.052 0.000 1.128 146 N CA -0.008 53.158 53.050 0.194 0.000 0.867 146 N CB 0.485 38.965 38.487 -0.012 0.000 0.996 146 N HN -0.077 nan 8.380 nan 0.000 0.503 147 F N 0.780 120.779 119.950 0.081 0.000 2.378 147 F HA 0.180 4.705 4.527 -0.003 0.000 0.325 147 F C 0.964 176.755 175.800 -0.016 0.000 1.097 147 F CA -0.799 57.131 58.000 -0.116 0.000 1.079 147 F CB 0.743 39.674 39.000 -0.114 0.000 1.240 147 F HN -0.139 nan 8.300 nan 0.000 0.519 148 D N 1.742 122.152 120.400 0.017 0.000 2.801 148 D HA 0.377 5.015 4.640 -0.003 0.000 0.232 148 D C -0.900 175.563 176.300 0.272 0.000 1.128 148 D CA 0.225 54.291 54.000 0.110 0.000 1.003 148 D CB -0.420 40.414 40.800 0.057 0.000 1.110 148 D HN 0.524 nan 8.370 nan 0.000 0.477 149 A N 0.773 123.713 122.820 0.199 0.000 2.466 149 A HA 0.592 4.910 4.320 -0.003 0.000 0.291 149 A C 1.055 178.357 177.584 -0.471 0.000 1.234 149 A CA -0.349 51.633 52.037 -0.090 0.000 0.752 149 A CB 0.746 19.857 19.000 0.186 0.000 1.153 149 A HN 0.392 nan 8.150 nan 0.000 0.458 150 G N 1.234 109.610 108.800 -0.707 0.000 2.379 150 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.297 150 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.297 150 G C 0.279 175.114 174.900 -0.109 0.000 1.004 150 G CA 0.718 45.541 45.100 -0.462 0.000 0.921 150 G HN 1.597 nan 8.290 nan 0.000 0.511 151 W N -1.093 120.114 121.300 -0.155 0.000 2.476 151 W HA 0.259 4.917 4.660 -0.003 0.000 0.338 151 W C 1.319 177.804 176.519 -0.056 0.000 1.328 151 W CA 0.619 57.916 57.345 -0.079 0.000 1.300 151 W CB -0.199 29.217 29.460 -0.073 0.000 1.252 151 W HN 0.924 nan 8.180 nan 0.000 0.568 152 c N 4.533 122.643 118.600 -0.816 0.000 4.320 152 c HA -0.336 4.232 4.570 -0.003 0.000 0.281 152 c C 2.241 176.083 174.090 -0.413 0.000 1.432 152 c CA 2.215 58.037 56.329 -0.844 0.000 1.884 152 c CB -2.490 39.095 42.510 -1.543 0.000 1.378 152 c HN 0.939 nan 8.230 nan 0.000 0.771 153 T N -4.176 110.236 114.554 -0.236 0.000 3.014 153 T HA 0.242 4.590 4.350 -0.003 0.000 0.263 153 T C 0.665 175.314 174.700 -0.086 0.000 1.078 153 T CA 1.724 63.750 62.100 -0.123 0.000 1.135 153 T CB 0.220 69.055 68.868 -0.055 0.000 0.895 153 T HN 0.850 nan 8.240 nan 0.000 0.480 154 T N -0.910 113.598 114.554 -0.076 0.000 2.868 154 T HA 0.500 4.848 4.350 -0.003 0.000 0.306 154 T C 0.395 175.065 174.700 -0.050 0.000 1.224 154 T CA 0.282 62.350 62.100 -0.054 0.000 1.012 154 T CB 1.036 69.883 68.868 -0.034 0.000 1.221 154 T HN 0.867 nan 8.240 nan 0.000 0.499 155 G N 1.176 109.947 108.800 -0.048 0.000 2.341 155 G HA2 0.215 4.173 3.960 -0.003 0.000 0.292 155 G HA3 0.215 4.173 3.960 -0.003 0.000 0.292 155 G C 0.158 175.035 174.900 -0.039 0.000 1.021 155 G CA 0.452 45.530 45.100 -0.037 0.000 0.905 155 G HN 1.375 nan 8.290 nan 0.000 0.508 156 A N -1.562 121.216 122.820 -0.070 0.000 2.594 156 A HA 0.918 5.236 4.320 -0.003 0.000 0.295 156 A C -0.189 177.347 177.584 -0.080 0.000 1.071 156 A CA 0.526 52.514 52.037 -0.081 0.000 0.685 156 A CB 1.447 20.357 19.000 -0.148 0.000 1.285 156 A HN 1.668 nan 8.150 nan 0.000 0.405 157 S N -0.601 115.079 115.700 -0.034 0.000 2.578 157 S HA 0.599 5.067 4.470 -0.003 0.000 0.301 157 S C 0.888 175.543 174.600 0.092 0.000 1.091 157 S CA 0.365 58.572 58.200 0.012 0.000 1.032 157 S CB 1.138 64.360 63.200 0.037 0.000 1.064 157 S HN 1.537 nan 8.310 nan 0.000 0.508 158 T N -0.171 114.434 114.554 0.084 0.000 3.105 158 T HA 0.232 4.580 4.350 -0.003 0.000 0.253 158 T C -0.108 174.708 174.700 0.192 0.000 1.047 158 T CA -0.306 61.906 62.100 0.186 0.000 0.944 158 T CB -0.183 68.719 68.868 0.058 0.000 1.016 158 T HN 0.472 nan 8.240 nan 0.000 0.544 159 D N 1.942 122.370 120.400 0.047 0.000 2.329 159 D HA 0.342 4.980 4.640 -0.003 0.000 0.232 159 D C -1.979 174.022 176.300 -0.498 0.000 1.088 159 D CA -2.643 51.250 54.000 -0.178 0.000 0.835 159 D CB 2.243 42.985 40.800 -0.097 0.000 1.078 159 D HN -0.088 nan 8.370 nan 0.000 0.495 160 P HA -0.055 nan 4.420 nan 0.000 0.223 160 P C 0.977 178.035 177.300 -0.404 0.000 1.144 160 P CA 0.695 63.114 63.100 -1.135 0.000 0.783 160 P CB 0.222 31.468 31.700 -0.757 0.000 0.771 161 c N -1.570 116.879 118.600 -0.251 0.000 2.562 161 c HA 0.109 4.677 4.570 -0.003 0.000 0.266 161 c C 0.831 174.875 174.090 -0.078 0.000 1.382 161 c CA -0.056 56.206 56.329 -0.112 0.000 1.742 161 c CB -1.419 41.043 42.510 -0.080 0.000 1.812 161 c HN 0.205 nan 8.230 nan 0.000 0.559 162 D N 0.672 121.022 120.400 -0.084 0.000 2.253 162 D HA 0.130 4.768 4.640 -0.003 0.000 0.249 162 D C 1.002 177.276 176.300 -0.044 0.000 1.049 162 D CA -0.280 53.691 54.000 -0.048 0.000 0.929 162 D CB 0.537 41.322 40.800 -0.024 0.000 1.176 162 D HN 0.136 nan 8.370 nan 0.000 0.437 163 E N -0.172 119.980 120.200 -0.081 0.000 2.347 163 E HA -0.073 4.275 4.350 -0.003 0.000 0.196 163 E C 0.984 177.540 176.600 -0.073 0.000 1.008 163 E CA 0.857 57.174 56.400 -0.138 0.000 0.852 163 E CB 0.038 29.638 29.700 -0.166 0.000 0.783 163 E HN 0.514 nan 8.360 nan 0.000 0.505 164 T N -2.162 112.385 114.554 -0.012 0.000 3.215 164 T HA 0.041 4.389 4.350 -0.003 0.000 0.271 164 T C 0.333 175.082 174.700 0.082 0.000 1.012 164 T CA -0.664 61.450 62.100 0.024 0.000 0.899 164 T CB -0.584 68.283 68.868 -0.002 0.000 1.089 164 T HN -0.074 nan 8.240 nan 0.000 0.552 165 Y N 2.527 122.806 120.300 -0.035 0.000 2.810 165 Y HA 0.156 4.705 4.550 -0.003 0.000 0.332 165 Y C 1.546 177.460 175.900 0.023 0.000 1.243 165 Y CA -1.459 56.630 58.100 -0.018 0.000 1.537 165 Y CB 0.271 38.726 38.460 -0.008 0.000 1.265 165 Y HN 0.533 nan 8.280 nan 0.000 0.572 166 c N 4.019 122.394 118.600 -0.376 0.000 2.626 166 c HA 0.666 5.234 4.570 -0.003 0.000 0.266 166 c C 1.039 174.960 174.090 -0.281 0.000 1.317 166 c CA -0.032 56.119 56.329 -0.297 0.000 1.716 166 c CB -1.531 40.700 42.510 -0.465 0.000 1.819 166 c HN 1.411 nan 8.230 nan 0.000 0.578 167 G N 1.044 109.148 108.800 -1.159 0.000 2.707 167 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.686 167 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.686 167 G C 0.491 175.243 174.900 -0.246 0.000 1.315 167 G CA 0.243 44.901 45.100 -0.736 0.000 0.832 167 G HN 1.154 nan 8.290 nan 0.000 0.573 168 S N -0.538 115.167 115.700 0.008 0.000 2.428 168 S HA 0.523 4.991 4.470 -0.003 0.000 0.230 168 S C 1.191 175.847 174.600 0.093 0.000 1.014 168 S CA 1.951 60.242 58.200 0.152 0.000 0.957 168 S CB 0.083 63.348 63.200 0.109 0.000 0.784 168 S HN 2.496 nan 8.310 nan 0.000 0.499 169 A N 0.099 122.825 122.820 -0.157 0.000 2.601 169 A HA 0.782 5.100 4.320 -0.003 0.000 0.291 169 A C -0.518 176.454 177.584 -1.020 0.000 1.075 169 A CA -0.553 51.063 52.037 -0.701 0.000 0.671 169 A CB 0.344 19.084 19.000 -0.434 0.000 1.277 169 A HN 0.976 nan 8.150 nan 0.000 0.417 170 A N 0.429 122.234 122.820 -1.692 0.000 2.540 170 A HA 0.476 4.794 4.320 -0.003 0.000 0.239 170 A C 0.657 177.830 177.584 -0.685 0.000 1.061 170 A CA 1.169 52.453 52.037 -1.256 0.000 0.758 170 A CB -0.753 17.618 19.000 -1.048 0.000 0.991 170 A HN 1.405 nan 8.150 nan 0.000 0.502 171 E N 0.828 120.674 120.200 -0.590 0.000 2.791 171 E HA -0.257 4.091 4.350 -0.003 0.000 0.271 171 E C 1.239 177.627 176.600 -0.353 0.000 1.044 171 E CA 0.732 56.824 56.400 -0.513 0.000 0.814 171 E CB -2.052 27.352 29.700 -0.493 0.000 1.400 171 E HN 1.071 nan 8.360 nan 0.000 0.423 172 S N -0.486 115.027 115.700 -0.311 0.000 2.419 172 S HA -0.137 4.331 4.470 -0.003 0.000 0.233 172 S C 0.839 175.354 174.600 -0.142 0.000 1.016 172 S CA 0.743 58.825 58.200 -0.198 0.000 0.974 172 S CB 0.171 63.278 63.200 -0.155 0.000 0.786 172 S HN 0.187 nan 8.310 nan 0.000 0.492 173 E N 1.680 121.779 120.200 -0.168 0.000 2.313 173 E HA 0.283 4.631 4.350 -0.003 0.000 0.276 173 E C 0.594 177.125 176.600 -0.115 0.000 1.031 173 E CA -0.230 56.100 56.400 -0.116 0.000 0.857 173 E CB 0.885 30.512 29.700 -0.121 0.000 1.040 173 E HN 0.375 nan 8.360 nan 0.000 0.408 174 K N 1.908 122.285 120.400 -0.038 0.000 2.152 174 K HA -0.203 4.115 4.320 -0.003 0.000 0.206 174 K C 1.336 177.888 176.600 -0.080 0.000 1.048 174 K CA 1.425 57.687 56.287 -0.041 0.000 0.933 174 K CB 0.168 32.677 32.500 0.015 0.000 0.721 174 K HN 0.330 nan 8.250 nan 0.000 0.447 175 E N -0.257 119.889 120.200 -0.090 0.000 2.072 175 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 175 E C 2.114 178.620 176.600 -0.156 0.000 0.985 175 E CA 1.855 58.185 56.400 -0.117 0.000 0.801 175 E CB -0.354 29.267 29.700 -0.132 0.000 0.750 175 E HN 0.435 nan 8.360 nan 0.000 0.452 176 T N -0.783 113.630 114.554 -0.235 0.000 2.857 176 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 176 T C 1.880 176.313 174.700 -0.445 0.000 1.048 176 T CA 1.200 63.062 62.100 -0.397 0.000 1.139 176 T CB -0.095 68.355 68.868 -0.696 0.000 0.874 176 T HN -0.082 nan 8.240 nan 0.000 0.455 177 K N 2.382 122.579 120.400 -0.339 0.000 2.057 177 K HA 0.208 4.526 4.320 -0.003 0.000 0.207 177 K C 2.413 178.923 176.600 -0.150 0.000 1.049 177 K CA 1.489 57.614 56.287 -0.269 0.000 0.931 177 K CB -1.110 31.271 32.500 -0.198 0.000 0.714 177 K HN 0.412 nan 8.250 nan 0.000 0.440 178 A N 0.589 123.352 122.820 -0.095 0.000 1.902 178 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 178 A C 2.095 179.710 177.584 0.052 0.000 1.181 178 A CA 1.621 53.650 52.037 -0.015 0.000 0.623 178 A CB -0.721 18.269 19.000 -0.017 0.000 0.818 178 A HN 0.368 nan 8.150 nan 0.000 0.443 179 L N -0.253 120.997 121.223 0.046 0.000 2.027 179 L HA 0.028 4.366 4.340 -0.003 0.000 0.206 179 L C 2.643 179.601 176.870 0.146 0.000 1.074 179 L CA 2.232 57.163 54.840 0.152 0.000 0.745 179 L CB -1.096 41.110 42.059 0.244 0.000 0.898 179 L HN 0.325 nan 8.230 nan 0.000 0.433 180 A N -0.777 122.042 122.820 -0.002 0.000 1.902 180 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 180 A C 2.017 179.666 177.584 0.107 0.000 1.181 180 A CA 1.851 53.815 52.037 -0.121 0.000 0.623 180 A CB -0.898 17.744 19.000 -0.598 0.000 0.818 180 A HN 0.526 nan 8.150 nan 0.000 0.443 181 D N -1.164 119.262 120.400 0.044 0.000 2.123 181 D HA -0.153 4.485 4.640 -0.003 0.000 0.196 181 D C 1.598 177.958 176.300 0.100 0.000 0.992 181 D CA 1.334 55.373 54.000 0.066 0.000 0.833 181 D CB -0.405 40.418 40.800 0.038 0.000 0.954 181 D HN 0.484 nan 8.370 nan 0.000 0.455 182 F N 1.033 120.993 119.950 0.017 0.000 2.113 182 F HA -0.088 4.437 4.527 -0.003 0.000 0.297 182 F C 2.204 177.993 175.800 -0.020 0.000 1.103 182 F CA 1.083 59.083 58.000 0.001 0.000 1.248 182 F CB -0.172 38.837 39.000 0.017 0.000 0.999 182 F HN -0.117 nan 8.300 nan 0.000 0.475 183 I N 0.095 120.740 120.570 0.125 0.000 2.226 183 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 183 I C 2.507 178.609 176.117 -0.024 0.000 1.100 183 I CA 1.318 62.632 61.300 0.024 0.000 1.374 183 I CB -0.537 37.552 38.000 0.149 0.000 1.057 183 I HN 0.085 nan 8.210 nan 0.000 0.413 184 R N 0.686 121.241 120.500 0.091 0.000 2.127 184 R HA -0.128 4.210 4.340 -0.003 0.000 0.238 184 R C 1.636 177.897 176.300 -0.065 0.000 1.134 184 R CA 1.178 57.298 56.100 0.034 0.000 0.975 184 R CB -0.325 30.044 30.300 0.114 0.000 0.865 184 R HN 0.414 nan 8.270 nan 0.000 0.447 185 N N 0.508 119.128 118.700 -0.133 0.000 2.461 185 N HA -0.010 4.728 4.740 -0.003 0.000 0.188 185 N C -0.441 174.923 175.510 -0.243 0.000 1.134 185 N CA 0.516 53.460 53.050 -0.177 0.000 0.878 185 N CB 0.258 38.629 38.487 -0.192 0.000 0.972 185 N HN 0.163 nan 8.380 nan 0.000 0.456 186 N N 0.091 118.624 118.700 -0.277 0.000 2.609 186 N HA 0.009 4.747 4.740 -0.003 0.000 0.268 186 N C 0.398 175.850 175.510 -0.097 0.000 1.106 186 N CA 0.086 52.996 53.050 -0.234 0.000 0.823 186 N CB 1.630 39.849 38.487 -0.446 0.000 1.263 186 N HN -0.017 nan 8.380 nan 0.000 0.533 187 S N 0.874 116.559 115.700 -0.026 0.000 2.408 187 S HA -0.367 4.101 4.470 -0.003 0.000 0.255 187 S C 1.464 176.079 174.600 0.025 0.000 1.360 187 S CA 2.428 60.624 58.200 -0.006 0.000 1.631 187 S CB -1.244 61.952 63.200 -0.007 0.000 2.214 187 S HN 0.644 nan 8.310 nan 0.000 0.732 188 S N 0.722 116.453 115.700 0.052 0.000 2.514 188 S HA 0.463 4.931 4.470 -0.003 0.000 0.223 188 S C 0.588 175.274 174.600 0.143 0.000 1.046 188 S CA 0.033 58.292 58.200 0.098 0.000 0.914 188 S CB -0.320 62.960 63.200 0.133 0.000 0.807 188 S HN 0.637 nan 8.310 nan 0.000 0.497 189 I N 3.122 123.788 120.570 0.160 0.000 2.421 189 I HA 0.195 4.363 4.170 -0.003 0.000 0.291 189 I C 0.862 177.084 176.117 0.174 0.000 1.089 189 I CA -0.384 61.052 61.300 0.227 0.000 1.354 189 I CB 0.883 39.035 38.000 0.253 0.000 1.413 189 I HN 0.095 nan 8.210 nan 0.000 0.513 190 K N 5.066 125.586 120.400 0.199 0.000 2.352 190 K HA 0.398 4.716 4.320 -0.003 0.000 0.194 190 K C 0.203 176.983 176.600 0.300 0.000 1.038 190 K CA 0.204 56.615 56.287 0.207 0.000 1.023 190 K CB 0.726 33.344 32.500 0.196 0.000 0.840 190 K HN 0.646 nan 8.250 nan 0.000 0.519 191 A N 0.432 123.443 122.820 0.318 0.000 2.572 191 A HA 0.584 4.902 4.320 -0.003 0.000 0.295 191 A C -2.056 175.791 177.584 0.438 0.000 1.072 191 A CA -0.674 51.595 52.037 0.386 0.000 0.691 191 A CB 1.190 20.421 19.000 0.385 0.000 1.291 191 A HN 0.126 nan 8.150 nan 0.000 0.404 192 Y N 1.661 122.145 120.300 0.306 0.000 2.338 192 Y HA 0.705 5.253 4.550 -0.003 0.000 0.333 192 Y C -1.556 174.562 175.900 0.363 0.000 0.968 192 Y CA -0.936 57.365 58.100 0.336 0.000 1.123 192 Y CB 1.378 39.972 38.460 0.225 0.000 1.165 192 Y HN 0.600 nan 8.280 nan 0.000 0.452 193 L N 6.135 127.219 121.223 -0.231 0.000 2.356 193 L HA 0.565 4.903 4.340 -0.003 0.000 0.277 193 L C -0.370 176.302 176.870 -0.330 0.000 0.996 193 L CA -0.802 53.982 54.840 -0.094 0.000 0.822 193 L CB 2.162 44.242 42.059 0.035 0.000 1.256 193 L HN 0.629 nan 8.230 nan 0.000 0.413 194 T N 4.275 118.742 114.554 -0.145 0.000 2.812 194 T HA 0.582 4.931 4.350 -0.003 0.000 0.282 194 T C -0.555 174.270 174.700 0.209 0.000 0.990 194 T CA -0.456 61.621 62.100 -0.037 0.000 0.960 194 T CB 0.657 69.499 68.868 -0.044 0.000 0.948 194 T HN 0.238 nan 8.240 nan 0.000 0.438 195 I N 6.260 126.920 120.570 0.150 0.000 2.315 195 I HA 0.435 4.603 4.170 -0.003 0.000 0.291 195 I C 0.643 176.852 176.117 0.154 0.000 1.006 195 I CA -0.467 60.942 61.300 0.181 0.000 1.265 195 I CB 0.720 38.786 38.000 0.111 0.000 1.387 195 I HN 0.703 nan 8.210 nan 0.000 0.475 196 H N 3.318 122.496 119.070 0.181 0.000 2.906 196 H HA 0.682 5.236 4.556 -0.003 0.000 0.337 196 H C -0.421 175.059 175.328 0.254 0.000 1.257 196 H CA -0.630 55.552 56.048 0.223 0.000 1.192 196 H CB 2.647 32.528 29.762 0.198 0.000 1.912 196 H HN 0.620 nan 8.280 nan 0.000 0.573 197 S N -0.006 115.970 115.700 0.460 0.000 2.607 197 S HA 0.526 4.994 4.470 -0.003 0.000 0.273 197 S C -1.407 173.453 174.600 0.432 0.000 1.148 197 S CA -0.866 57.573 58.200 0.398 0.000 0.833 197 S CB 1.879 65.332 63.200 0.422 0.000 1.130 197 S HN 0.621 nan 8.310 nan 0.000 0.470 198 Y N -1.380 118.986 120.300 0.111 0.000 2.650 198 Y HA 0.924 5.472 4.550 -0.003 0.000 0.331 198 Y C 0.713 176.566 175.900 -0.078 0.000 1.082 198 Y CA -0.837 57.252 58.100 -0.017 0.000 1.171 198 Y CB 1.324 39.703 38.460 -0.136 0.000 1.326 198 Y HN 0.750 nan 8.280 nan 0.000 0.513 199 S N -1.573 114.126 115.700 -0.002 0.000 4.575 199 S HA -0.113 4.355 4.470 -0.003 0.000 0.051 199 S C -0.641 173.819 174.600 -0.232 0.000 0.854 199 S CA 0.044 58.175 58.200 -0.115 0.000 1.004 199 S CB -0.905 62.148 63.200 -0.245 0.000 0.457 199 S HN 0.791 nan 8.310 nan 0.000 0.794 200 Q N 0.290 119.853 119.800 -0.396 0.000 2.455 200 Q HA -0.138 4.200 4.340 -0.003 0.000 0.343 200 Q C -0.735 174.682 176.000 -0.971 0.000 1.458 200 Q CA 1.105 56.250 55.803 -1.097 0.000 0.923 200 Q CB -1.213 27.028 28.738 -0.829 0.000 1.149 200 Q HN 0.640 nan 8.270 nan 0.000 0.357 201 M N 0.960 120.239 119.600 -0.536 0.000 2.531 201 M HA 0.607 5.085 4.480 -0.003 0.000 0.286 201 M C -0.625 175.698 176.300 0.038 0.000 1.232 201 M CA -0.766 54.458 55.300 -0.127 0.000 0.877 201 M CB 2.196 34.705 32.600 -0.153 0.000 1.726 201 M HN 0.160 nan 8.290 nan 0.000 0.463 202 I N 3.398 123.980 120.570 0.020 0.000 2.355 202 I HA 0.444 4.612 4.170 -0.003 0.000 0.288 202 I C -1.015 175.087 176.117 -0.025 0.000 0.999 202 I CA -0.580 60.596 61.300 -0.206 0.000 1.163 202 I CB 1.069 38.805 38.000 -0.440 0.000 1.316 202 I HN 0.479 nan 8.210 nan 0.000 0.454 203 L N 7.141 128.349 121.223 -0.026 0.000 2.322 203 L HA 0.552 4.890 4.340 -0.003 0.000 0.279 203 L C -0.642 176.293 176.870 0.108 0.000 1.036 203 L CA -0.862 53.942 54.840 -0.060 0.000 0.807 203 L CB 1.099 43.077 42.059 -0.135 0.000 1.226 203 L HN 0.494 nan 8.230 nan 0.000 0.433 204 Y N 0.813 121.101 120.300 -0.021 0.000 2.665 204 Y HA 0.770 5.319 4.550 -0.003 0.000 0.336 204 Y C -2.864 172.858 175.900 -0.296 0.000 1.085 204 Y CA -3.608 54.377 58.100 -0.193 0.000 1.096 204 Y CB 0.018 38.314 38.460 -0.273 0.000 1.301 204 Y HN 0.283 nan 8.280 nan 0.000 0.493 205 P HA 0.101 nan 4.420 nan 0.000 0.269 205 P C -1.461 175.526 177.300 -0.522 0.000 1.215 205 P CA 0.444 63.181 63.100 -0.606 0.000 0.780 205 P CB 0.266 31.209 31.700 -1.262 0.000 0.898 206 Y N -0.471 119.660 120.300 -0.283 0.000 2.528 206 Y HA 0.324 4.872 4.550 -0.003 0.000 0.335 206 Y C 1.632 177.349 175.900 -0.305 0.000 1.093 206 Y CA 0.093 57.985 58.100 -0.346 0.000 1.134 206 Y CB 1.579 39.699 38.460 -0.566 0.000 1.253 206 Y HN 0.241 nan 8.280 nan 0.000 0.478 207 S N -0.315 115.352 115.700 -0.054 0.000 2.514 207 S HA -0.068 4.400 4.470 -0.003 0.000 0.223 207 S C 1.273 175.841 174.600 -0.054 0.000 1.046 207 S CA 0.012 58.164 58.200 -0.081 0.000 0.914 207 S CB -0.102 63.075 63.200 -0.038 0.000 0.807 207 S HN 0.775 nan 8.310 nan 0.000 0.497 208 Y N 1.974 122.275 120.300 0.003 0.000 2.583 208 Y HA 0.509 5.057 4.550 -0.003 0.000 0.293 208 Y C 0.201 176.029 175.900 -0.119 0.000 1.157 208 Y CA -0.222 57.852 58.100 -0.043 0.000 1.315 208 Y CB -0.300 38.167 38.460 0.012 0.000 1.021 208 Y HN 0.096 nan 8.280 nan 0.000 0.536 209 D N -2.419 117.772 120.400 -0.349 0.000 2.623 209 D HA 0.202 4.840 4.640 -0.003 0.000 0.241 209 D C -0.602 175.515 176.300 -0.305 0.000 1.241 209 D CA -0.747 53.064 54.000 -0.316 0.000 0.788 209 D CB 0.481 41.068 40.800 -0.354 0.000 1.413 209 D HN -0.050 nan 8.370 nan 0.000 0.429 210 Y N 0.683 120.929 120.300 -0.090 0.000 2.544 210 Y HA 0.058 4.606 4.550 -0.003 0.000 0.286 210 Y C 1.128 176.998 175.900 -0.050 0.000 1.141 210 Y CA 0.057 58.120 58.100 -0.061 0.000 1.299 210 Y CB 0.152 38.588 38.460 -0.039 0.000 1.030 210 Y HN 0.218 nan 8.280 nan 0.000 0.543 211 K N 1.176 121.604 120.400 0.047 0.000 2.397 211 K HA 0.121 4.439 4.320 -0.003 0.000 0.265 211 K C -0.710 175.967 176.600 0.129 0.000 0.982 211 K CA 0.039 56.350 56.287 0.040 0.000 0.931 211 K CB 0.577 33.041 32.500 -0.059 0.000 0.943 211 K HN 0.139 nan 8.250 nan 0.000 0.501 212 L N 2.164 123.466 121.223 0.133 0.000 2.331 212 L HA 0.430 4.768 4.340 -0.003 0.000 0.275 212 L C -1.938 175.024 176.870 0.154 0.000 1.022 212 L CA -2.736 52.183 54.840 0.132 0.000 0.812 212 L CB 1.502 43.612 42.059 0.084 0.000 1.257 212 L HN 0.710 nan 8.230 nan 0.000 0.435 213 P HA -0.019 nan 4.420 nan 0.000 0.271 213 P C 0.286 177.608 177.300 0.036 0.000 1.218 213 P CA -0.193 62.852 63.100 -0.092 0.000 0.780 213 P CB 0.852 32.142 31.700 -0.683 0.000 0.901 214 E N 3.629 123.909 120.200 0.133 0.000 2.147 214 E HA -0.248 4.100 4.350 -0.003 0.000 0.199 214 E C 0.563 177.193 176.600 0.050 0.000 1.005 214 E CA 2.012 58.470 56.400 0.096 0.000 0.810 214 E CB -0.430 29.332 29.700 0.103 0.000 0.736 214 E HN 0.725 nan 8.360 nan 0.000 0.460 215 N N -0.220 118.501 118.700 0.036 0.000 2.376 215 N HA 0.019 4.757 4.740 -0.003 0.000 0.249 215 N C 0.905 176.366 175.510 -0.082 0.000 1.140 215 N CA 0.324 53.367 53.050 -0.012 0.000 0.870 215 N CB -0.293 38.183 38.487 -0.018 0.000 1.124 215 N HN 0.162 nan 8.380 nan 0.000 0.505 216 N N 0.806 119.463 118.700 -0.072 0.000 2.223 216 N HA -0.203 4.535 4.740 -0.003 0.000 0.185 216 N C 1.773 177.226 175.510 -0.096 0.000 1.016 216 N CA 1.171 54.159 53.050 -0.103 0.000 0.863 216 N CB -0.061 38.448 38.487 0.038 0.000 0.983 216 N HN 0.310 nan 8.380 nan 0.000 0.429 217 A N 0.639 123.441 122.820 -0.030 0.000 1.898 217 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 217 A C 2.211 179.774 177.584 -0.034 0.000 1.181 217 A CA 1.515 53.549 52.037 -0.005 0.000 0.620 217 A CB -0.885 18.128 19.000 0.021 0.000 0.819 217 A HN 0.571 nan 8.150 nan 0.000 0.442 218 E N -0.107 120.070 120.200 -0.039 0.000 2.051 218 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 218 E C 1.947 178.471 176.600 -0.127 0.000 0.991 218 E CA 1.130 57.513 56.400 -0.028 0.000 0.799 218 E CB -0.202 29.526 29.700 0.046 0.000 0.748 218 E HN 0.626 nan 8.360 nan 0.000 0.449 219 L N 1.109 122.184 121.223 -0.246 0.000 2.093 219 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 219 L C 2.679 179.266 176.870 -0.473 0.000 1.085 219 L CA 0.900 55.478 54.840 -0.438 0.000 0.755 219 L CB -0.616 40.872 42.059 -0.952 0.000 0.904 219 L HN 0.300 nan 8.230 nan 0.000 0.435 220 N N 0.374 118.859 118.700 -0.359 0.000 2.142 220 N HA -0.187 4.551 4.740 -0.003 0.000 0.186 220 N C 1.556 177.037 175.510 -0.048 0.000 1.023 220 N CA 1.224 54.276 53.050 0.003 0.000 0.852 220 N CB 0.017 38.606 38.487 0.170 0.000 0.998 220 N HN 0.336 nan 8.380 nan 0.000 0.424 221 N N 1.319 119.972 118.700 -0.079 0.000 2.120 221 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 221 N C 1.751 177.143 175.510 -0.197 0.000 1.024 221 N CA 0.494 53.486 53.050 -0.097 0.000 0.852 221 N CB -0.507 37.961 38.487 -0.032 0.000 1.003 221 N HN 0.263 nan 8.380 nan 0.000 0.424 222 L N 1.141 122.211 121.223 -0.255 0.000 2.027 222 L HA 0.040 4.378 4.340 -0.003 0.000 0.206 222 L C 2.109 178.741 176.870 -0.398 0.000 1.074 222 L CA 1.542 56.172 54.840 -0.350 0.000 0.745 222 L CB -1.094 40.683 42.059 -0.471 0.000 0.898 222 L HN 0.109 nan 8.230 nan 0.000 0.433 223 A N -0.346 122.248 122.820 -0.377 0.000 1.908 223 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 223 A C 2.468 179.566 177.584 -0.810 0.000 1.181 223 A CA 2.137 53.869 52.037 -0.508 0.000 0.627 223 A CB -0.722 18.182 19.000 -0.160 0.000 0.818 223 A HN 0.535 nan 8.150 nan 0.000 0.445 224 K N -0.305 119.525 120.400 -0.951 0.000 2.032 224 K HA -0.143 4.175 4.320 -0.003 0.000 0.209 224 K C 2.138 178.400 176.600 -0.564 0.000 1.048 224 K CA 1.451 57.155 56.287 -0.973 0.000 0.927 224 K CB -0.369 31.841 32.500 -0.484 0.000 0.712 224 K HN 0.362 nan 8.250 nan 0.000 0.441 225 A N 0.885 123.409 122.820 -0.493 0.000 1.930 225 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 225 A C 2.295 179.372 177.584 -0.844 0.000 1.175 225 A CA 1.740 53.424 52.037 -0.588 0.000 0.627 225 A CB -0.657 18.018 19.000 -0.542 0.000 0.815 225 A HN 0.510 nan 8.150 nan 0.000 0.443 226 A N -0.014 122.360 122.820 -0.744 0.000 1.930 226 A HA 0.019 4.337 4.320 -0.003 0.000 0.217 226 A C 2.288 179.611 177.584 -0.435 0.000 1.175 226 A CA 2.003 53.690 52.037 -0.584 0.000 0.627 226 A CB -1.127 17.623 19.000 -0.416 0.000 0.815 226 A HN 1.123 nan 8.150 nan 0.000 0.443 227 V N -1.643 118.020 119.914 -0.419 0.000 2.548 227 V HA -0.144 3.974 4.120 -0.003 0.000 0.249 227 V C 2.153 178.115 176.094 -0.219 0.000 1.055 227 V CA 2.286 64.406 62.300 -0.299 0.000 1.065 227 V CB -0.845 30.895 31.823 -0.139 0.000 0.681 227 V HN 0.554 nan 8.190 nan 0.000 0.462 228 K N -0.094 120.159 120.400 -0.245 0.000 2.057 228 K HA -0.201 4.117 4.320 -0.003 0.000 0.207 228 K C 2.348 178.846 176.600 -0.169 0.000 1.049 228 K CA 1.723 57.906 56.287 -0.174 0.000 0.931 228 K CB -0.182 32.208 32.500 -0.184 0.000 0.714 228 K HN 0.462 nan 8.250 nan 0.000 0.440 229 E N 1.157 121.212 120.200 -0.242 0.000 2.051 229 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 229 E C 2.066 178.592 176.600 -0.123 0.000 0.991 229 E CA 0.975 57.279 56.400 -0.161 0.000 0.799 229 E CB -0.307 29.291 29.700 -0.169 0.000 0.748 229 E HN 0.372 nan 8.360 nan 0.000 0.449 230 L N 0.412 121.535 121.223 -0.168 0.000 2.042 230 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 230 L C 2.216 179.023 176.870 -0.104 0.000 1.076 230 L CA 1.794 56.538 54.840 -0.161 0.000 0.749 230 L CB -0.247 41.621 42.059 -0.318 0.000 0.893 230 L HN 0.067 nan 8.230 nan 0.000 0.432 231 A N -0.844 121.924 122.820 -0.086 0.000 2.121 231 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 231 A C 2.265 179.826 177.584 -0.039 0.000 1.154 231 A CA 1.613 53.633 52.037 -0.027 0.000 0.679 231 A CB -1.038 17.957 19.000 -0.007 0.000 0.795 231 A HN 0.654 nan 8.150 nan 0.000 0.458 232 T N -2.242 112.272 114.554 -0.067 0.000 2.849 232 T HA -0.134 4.215 4.350 -0.003 0.000 0.270 232 T C 1.642 176.268 174.700 -0.123 0.000 1.066 232 T CA 1.537 63.594 62.100 -0.072 0.000 1.130 232 T CB -0.293 68.538 68.868 -0.063 0.000 0.864 232 T HN 0.173 nan 8.240 nan 0.000 0.481 233 L N -0.694 120.406 121.223 -0.205 0.000 2.102 233 L HA 0.285 4.623 4.340 -0.003 0.000 0.202 233 L C 1.175 177.674 176.870 -0.618 0.000 1.076 233 L CA 1.407 55.958 54.840 -0.483 0.000 0.761 233 L CB -0.190 41.483 42.059 -0.643 0.000 0.921 233 L HN 0.325 nan 8.230 nan 0.000 0.444 234 Y N -1.580 118.732 120.300 0.021 0.000 2.728 234 Y HA 0.490 5.038 4.550 -0.003 0.000 0.256 234 Y C 1.453 177.372 175.900 0.030 0.000 1.112 234 Y CA -0.226 57.890 58.100 0.026 0.000 1.240 234 Y CB 0.224 38.701 38.460 0.028 0.000 1.337 234 Y HN 0.097 nan 8.280 nan 0.000 0.559 235 G N 0.478 109.349 108.800 0.119 0.000 2.159 235 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.256 235 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.256 235 G C 0.258 175.225 174.900 0.111 0.000 0.977 235 G CA 0.378 45.534 45.100 0.092 0.000 0.652 235 G HN 0.239 nan 8.290 nan 0.000 0.531 236 T N 1.853 116.498 114.554 0.152 0.000 2.902 236 T HA 0.369 4.717 4.350 -0.003 0.000 0.301 236 T C 0.531 175.353 174.700 0.203 0.000 1.012 236 T CA 0.490 62.701 62.100 0.184 0.000 1.151 236 T CB 0.829 69.844 68.868 0.246 0.000 0.946 236 T HN 0.370 nan 8.240 nan 0.000 0.542 237 K N 3.026 123.541 120.400 0.192 0.000 2.240 237 K HA 0.360 4.678 4.320 -0.003 0.000 0.271 237 K C -1.087 175.669 176.600 0.259 0.000 1.018 237 K CA -0.588 55.810 56.287 0.184 0.000 0.874 237 K CB 1.022 33.580 32.500 0.095 0.000 1.098 237 K HN 0.485 nan 8.250 nan 0.000 0.458 238 Y N 0.757 121.076 120.300 0.031 0.000 2.446 238 Y HA 0.192 4.740 4.550 -0.003 0.000 0.338 238 Y C 0.922 176.860 175.900 0.062 0.000 1.055 238 Y CA -0.711 57.407 58.100 0.030 0.000 1.101 238 Y CB 1.889 40.356 38.460 0.011 0.000 1.221 238 Y HN 0.622 nan 8.280 nan 0.000 0.460 239 T N -0.027 114.594 114.554 0.112 0.000 2.923 239 T HA 0.788 5.136 4.350 -0.003 0.000 0.281 239 T C -1.220 173.543 174.700 0.106 0.000 0.995 239 T CA -0.570 61.547 62.100 0.028 0.000 0.985 239 T CB 1.633 70.430 68.868 -0.119 0.000 1.114 239 T HN 0.566 nan 8.240 nan 0.000 0.548 240 Y N -2.669 117.606 120.300 -0.041 0.000 2.624 240 Y HA 0.778 5.326 4.550 -0.003 0.000 0.334 240 Y C -0.255 175.600 175.900 -0.075 0.000 1.155 240 Y CA -0.766 57.306 58.100 -0.046 0.000 1.046 240 Y CB 0.992 39.454 38.460 0.003 0.000 1.316 240 Y HN 1.270 nan 8.280 nan 0.000 0.457 241 G N 0.156 108.930 108.800 -0.044 0.000 2.362 241 G HA2 0.358 4.316 3.960 -0.003 0.000 0.288 241 G HA3 0.358 4.316 3.960 -0.003 0.000 0.288 241 G C -3.585 170.724 174.900 -0.985 0.000 1.305 241 G CA -1.185 43.690 45.100 -0.375 0.000 0.910 241 G HN 0.500 nan 8.290 nan 0.000 0.518 242 P HA 0.241 nan 4.420 nan 0.000 0.268 242 P C 1.238 178.288 177.300 -0.418 0.000 1.205 242 P CA 0.741 63.407 63.100 -0.724 0.000 0.771 242 P CB 0.916 32.410 31.700 -0.343 0.000 0.858 243 G N 2.831 111.422 108.800 -0.347 0.000 2.440 243 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.218 243 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.218 243 G C 1.519 176.288 174.900 -0.220 0.000 1.154 243 G CA 0.949 45.891 45.100 -0.264 0.000 0.767 243 G HN 0.550 nan 8.290 nan 0.000 0.552 244 A N 0.541 123.249 122.820 -0.186 0.000 1.908 244 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 244 A C 2.605 180.183 177.584 -0.011 0.000 1.181 244 A CA 2.851 54.778 52.037 -0.183 0.000 0.627 244 A CB -0.848 17.937 19.000 -0.358 0.000 0.818 244 A HN 0.567 nan 8.150 nan 0.000 0.445 245 T N -4.899 109.672 114.554 0.028 0.000 3.051 245 T HA 0.034 4.382 4.350 -0.003 0.000 0.255 245 T C 1.611 176.278 174.700 -0.054 0.000 1.085 245 T CA 1.369 63.506 62.100 0.061 0.000 1.109 245 T CB -0.207 68.686 68.868 0.042 0.000 0.921 245 T HN 0.262 nan 8.240 nan 0.000 0.488 246 T N 1.545 116.016 114.554 -0.138 0.000 2.978 246 T HA 0.279 4.627 4.350 -0.003 0.000 0.262 246 T C 1.247 175.827 174.700 -0.199 0.000 1.063 246 T CA 0.771 62.764 62.100 -0.180 0.000 1.140 246 T CB -0.089 68.641 68.868 -0.230 0.000 0.886 246 T HN 0.352 nan 8.240 nan 0.000 0.470 247 I N -1.317 119.095 120.570 -0.265 0.000 4.398 247 I HA 0.349 4.517 4.170 -0.003 0.000 0.240 247 I C -0.610 175.317 176.117 -0.315 0.000 1.053 247 I CA -0.359 60.687 61.300 -0.422 0.000 1.750 247 I CB 0.231 37.769 38.000 -0.769 0.000 1.561 247 I HN 0.201 nan 8.210 nan 0.000 0.454 248 Y N -2.601 117.654 120.300 -0.074 0.000 2.732 248 Y HA 0.648 5.196 4.550 -0.003 0.000 0.342 248 Y C -3.262 172.574 175.900 -0.106 0.000 1.203 248 Y CA -3.305 54.757 58.100 -0.063 0.000 1.092 248 Y CB -0.657 37.775 38.460 -0.048 0.000 1.345 248 Y HN -0.164 nan 8.280 nan 0.000 0.458 249 P HA 0.499 nan 4.420 nan 0.000 0.268 249 P C -0.988 176.359 177.300 0.078 0.000 1.204 249 P CA 0.417 63.479 63.100 -0.064 0.000 0.768 249 P CB 0.825 32.390 31.700 -0.225 0.000 0.842 250 A N 2.130 124.979 122.820 0.048 0.000 2.491 250 A HA 0.665 4.983 4.320 -0.003 0.000 0.293 250 A C -0.684 176.959 177.584 0.098 0.000 1.047 250 A CA -0.492 51.596 52.037 0.084 0.000 0.735 250 A CB 1.063 20.146 19.000 0.138 0.000 1.281 250 A HN 0.518 nan 8.150 nan 0.000 0.398 251 A N 0.777 123.647 122.820 0.083 0.000 2.257 251 A HA 0.785 5.103 4.320 -0.003 0.000 0.289 251 A C 1.381 179.043 177.584 0.130 0.000 1.095 251 A CA 0.319 52.431 52.037 0.125 0.000 0.836 251 A CB 0.141 19.157 19.000 0.026 0.000 1.111 251 A HN 2.838 nan 8.150 nan 0.000 0.497 252 G N -1.004 107.908 108.800 0.187 0.000 2.136 252 G HA2 0.071 4.029 3.960 -0.003 0.000 0.242 252 G HA3 0.071 4.029 3.960 -0.003 0.000 0.242 252 G C 0.706 175.812 174.900 0.343 0.000 0.989 252 G CA 0.573 45.851 45.100 0.297 0.000 0.682 252 G HN 1.802 nan 8.290 nan 0.000 0.522 253 G N -0.313 108.638 108.800 0.251 0.000 2.448 253 G HA2 0.612 4.570 3.960 -0.003 0.000 0.285 253 G HA3 0.612 4.570 3.960 -0.003 0.000 0.285 253 G C 1.157 176.046 174.900 -0.017 0.000 1.176 253 G CA 0.836 46.013 45.100 0.127 0.000 0.852 253 G HN 1.200 nan 8.290 nan 0.000 0.530 254 S N 0.109 115.594 115.700 -0.358 0.000 2.436 254 S HA -0.126 4.342 4.470 -0.003 0.000 0.228 254 S C 1.692 176.146 174.600 -0.244 0.000 1.014 254 S CA 1.478 59.247 58.200 -0.718 0.000 0.950 254 S CB -0.145 62.504 63.200 -0.919 0.000 0.784 254 S HN 0.665 nan 8.310 nan 0.000 0.504 255 D N 2.103 122.506 120.400 0.005 0.000 2.117 255 D HA -0.150 4.488 4.640 -0.003 0.000 0.198 255 D C 1.214 177.576 176.300 0.103 0.000 0.982 255 D CA 1.400 55.491 54.000 0.152 0.000 0.828 255 D CB -0.898 39.994 40.800 0.155 0.000 0.967 255 D HN 0.263 nan 8.370 nan 0.000 0.464 256 D N -0.252 120.239 120.400 0.152 0.000 2.117 256 D HA -0.115 4.523 4.640 -0.003 0.000 0.197 256 D C 1.702 178.222 176.300 0.367 0.000 0.987 256 D CA 0.756 54.941 54.000 0.308 0.000 0.829 256 D CB -0.707 40.420 40.800 0.545 0.000 0.961 256 D HN 0.388 nan 8.370 nan 0.000 0.460 257 W N 2.029 123.396 121.300 0.112 0.000 2.355 257 W HA -0.151 4.507 4.660 -0.003 0.000 0.309 257 W C 2.376 178.894 176.519 -0.003 0.000 1.206 257 W CA 2.452 59.844 57.345 0.079 0.000 1.284 257 W CB -0.462 29.042 29.460 0.074 0.000 1.145 257 W HN -0.039 nan 8.180 nan 0.000 0.502 258 A N -0.657 122.064 122.820 -0.166 0.000 1.908 258 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 258 A C 1.909 179.303 177.584 -0.317 0.000 1.181 258 A CA 1.798 53.558 52.037 -0.462 0.000 0.627 258 A CB -1.628 17.067 19.000 -0.508 0.000 0.818 258 A HN 0.606 nan 8.150 nan 0.000 0.445 259 Y N 0.937 121.109 120.300 -0.212 0.000 2.181 259 Y HA -0.190 4.358 4.550 -0.003 0.000 0.288 259 Y C 1.523 177.330 175.900 -0.156 0.000 1.146 259 Y CA 2.059 60.053 58.100 -0.177 0.000 1.164 259 Y CB -0.094 38.254 38.460 -0.187 0.000 0.982 259 Y HN 0.324 nan 8.280 nan 0.000 0.515 260 D N -0.376 120.013 120.400 -0.018 0.000 2.348 260 D HA -0.117 4.521 4.640 -0.003 0.000 0.216 260 D C 1.702 177.832 176.300 -0.284 0.000 0.970 260 D CA 0.636 54.601 54.000 -0.058 0.000 0.889 260 D CB -0.082 40.801 40.800 0.138 0.000 0.912 260 D HN 0.475 nan 8.370 nan 0.000 0.524 261 Q N -0.653 118.855 119.800 -0.487 0.000 2.435 261 Q HA 0.099 4.437 4.340 -0.003 0.000 0.207 261 Q C 1.360 177.141 176.000 -0.365 0.000 0.956 261 Q CA 0.847 56.346 55.803 -0.508 0.000 0.917 261 Q CB 0.776 29.049 28.738 -0.774 0.000 0.997 261 Q HN 0.376 nan 8.270 nan 0.000 0.497 262 G N 0.681 109.243 108.800 -0.398 0.000 2.192 262 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.193 262 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.193 262 G C 0.128 174.818 174.900 -0.349 0.000 0.999 262 G CA -0.390 44.492 45.100 -0.364 0.000 0.659 262 G HN 0.273 nan 8.290 nan 0.000 0.503 263 I N 1.810 122.181 120.570 -0.332 0.000 2.329 263 I HA 0.185 4.353 4.170 -0.003 0.000 0.295 263 I C 1.503 177.467 176.117 -0.255 0.000 1.109 263 I CA -0.438 60.745 61.300 -0.195 0.000 1.297 263 I CB 0.965 38.923 38.000 -0.070 0.000 1.433 263 I HN -0.120 nan 8.210 nan 0.000 0.509 264 K N 4.588 124.786 120.400 -0.336 0.000 2.366 264 K HA -0.006 4.312 4.320 -0.003 0.000 0.198 264 K C -0.353 175.976 176.600 -0.452 0.000 1.044 264 K CA 0.847 56.844 56.287 -0.483 0.000 0.973 264 K CB 0.008 32.141 32.500 -0.612 0.000 0.767 264 K HN 0.407 nan 8.250 nan 0.000 0.475 265 Y N 0.007 120.330 120.300 0.038 0.000 2.587 265 Y HA 0.271 4.819 4.550 -0.003 0.000 0.328 265 Y C -0.055 175.817 175.900 -0.047 0.000 0.980 265 Y CA -0.790 57.295 58.100 -0.025 0.000 1.272 265 Y CB 1.463 40.017 38.460 0.156 0.000 1.094 265 Y HN -0.287 nan 8.280 nan 0.000 0.503 266 S N 4.452 120.031 115.700 -0.201 0.000 2.647 266 S HA 0.788 5.256 4.470 -0.003 0.000 0.300 266 S C -1.437 172.963 174.600 -0.334 0.000 1.129 266 S CA -0.413 57.774 58.200 -0.022 0.000 1.029 266 S CB 0.138 63.422 63.200 0.140 0.000 1.007 266 S HN 0.341 nan 8.310 nan 0.000 0.484 267 F N 1.836 121.943 119.950 0.263 0.000 2.556 267 F HA 0.444 4.969 4.527 -0.003 0.000 0.314 267 F C 0.501 176.412 175.800 0.185 0.000 1.106 267 F CA -0.619 57.495 58.000 0.191 0.000 0.911 267 F CB 2.373 41.497 39.000 0.207 0.000 1.190 267 F HN 0.283 nan 8.300 nan 0.000 0.448 268 T N 3.514 118.232 114.554 0.274 0.000 2.767 268 T HA 0.462 4.810 4.350 -0.003 0.000 0.284 268 T C -0.841 173.966 174.700 0.179 0.000 0.973 268 T CA -0.255 61.964 62.100 0.198 0.000 0.996 268 T CB 0.138 69.000 68.868 -0.010 0.000 0.927 268 T HN 0.148 nan 8.240 nan 0.000 0.456 269 F N 2.723 122.746 119.950 0.122 0.000 2.410 269 F HA 0.342 4.867 4.527 -0.003 0.000 0.349 269 F C 0.935 176.818 175.800 0.137 0.000 1.117 269 F CA -0.881 57.192 58.000 0.122 0.000 1.104 269 F CB 1.112 40.147 39.000 0.058 0.000 1.122 269 F HN 0.344 nan 8.300 nan 0.000 0.483 270 E N 5.437 125.765 120.200 0.214 0.000 2.092 270 E HA 0.342 4.690 4.350 -0.003 0.000 0.271 270 E C -0.147 176.532 176.600 0.132 0.000 0.919 270 E CA -0.254 56.235 56.400 0.147 0.000 0.760 270 E CB 1.661 31.349 29.700 -0.018 0.000 1.106 270 E HN 0.546 nan 8.360 nan 0.000 0.408 271 L N 1.568 122.920 121.223 0.215 0.000 2.744 271 L HA 0.415 4.753 4.340 -0.003 0.000 0.218 271 L C 1.247 178.201 176.870 0.140 0.000 1.190 271 L CA -0.889 54.088 54.840 0.228 0.000 0.869 271 L CB 0.225 42.416 42.059 0.220 0.000 1.652 271 L HN 0.260 nan 8.230 nan 0.000 0.519 272 R N 0.403 120.998 120.500 0.158 0.000 2.811 272 R HA -0.000 4.338 4.340 -0.003 0.000 0.265 272 R C -0.679 175.697 176.300 0.127 0.000 1.026 272 R CA -0.157 56.010 56.100 0.111 0.000 1.142 272 R CB 0.190 30.558 30.300 0.112 0.000 1.027 272 R HN 0.625 nan 8.270 nan 0.000 0.465 273 D N 0.583 121.011 120.400 0.047 0.000 2.482 273 D HA 0.112 4.750 4.640 -0.003 0.000 0.223 273 D C 0.125 176.450 176.300 0.041 0.000 1.262 273 D CA -0.278 53.734 54.000 0.019 0.000 1.125 273 D CB 0.282 41.083 40.800 0.003 0.000 1.196 273 D HN 0.248 nan 8.370 nan 0.000 0.594 274 K N -1.374 119.021 120.400 -0.009 0.000 2.387 274 K HA 0.417 4.736 4.320 -0.003 0.000 0.203 274 K C 0.324 176.936 176.600 0.019 0.000 1.030 274 K CA 0.299 56.611 56.287 0.041 0.000 1.099 274 K CB 1.371 33.865 32.500 -0.009 0.000 0.863 274 K HN 0.643 nan 8.250 nan 0.000 0.529 275 G N 1.607 110.275 108.800 -0.220 0.000 2.367 275 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.181 275 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.181 275 G C 0.834 175.537 174.900 -0.329 0.000 1.000 275 G CA 0.089 44.994 45.100 -0.325 0.000 0.693 275 G HN 0.237 nan 8.290 nan 0.000 0.480 276 R N -0.395 119.932 120.500 -0.288 0.000 2.080 276 R HA -0.028 4.310 4.340 -0.003 0.000 0.236 276 R C 1.993 177.965 176.300 -0.547 0.000 1.137 276 R CA 2.358 58.225 56.100 -0.388 0.000 0.943 276 R CB -0.259 29.811 30.300 -0.383 0.000 0.846 276 R HN 0.505 nan 8.270 nan 0.000 0.431 277 Y N -0.947 119.207 120.300 -0.244 0.000 2.507 277 Y HA 0.275 4.823 4.550 -0.003 0.000 0.263 277 Y C 1.551 177.215 175.900 -0.394 0.000 1.093 277 Y CA 0.240 58.197 58.100 -0.238 0.000 1.285 277 Y CB 0.700 39.068 38.460 -0.153 0.000 1.115 277 Y HN 0.495 nan 8.280 nan 0.000 0.533 278 G N 1.079 109.516 108.800 -0.605 0.000 2.561 278 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.289 278 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.289 278 G C 0.575 175.047 174.900 -0.714 0.000 1.169 278 G CA 0.632 44.904 45.100 -1.379 0.000 0.980 278 G HN 0.200 nan 8.290 nan 0.000 0.550 279 F N 0.745 120.614 119.950 -0.135 0.000 2.502 279 F HA 0.266 4.791 4.527 -0.003 0.000 0.298 279 F C 2.059 177.784 175.800 -0.126 0.000 1.111 279 F CA 0.677 58.686 58.000 0.015 0.000 1.445 279 F CB 0.078 39.102 39.000 0.041 0.000 1.081 279 F HN 0.143 nan 8.300 nan 0.000 0.558 280 I N 1.912 122.480 120.570 -0.004 0.000 2.781 280 I HA 0.111 4.279 4.170 -0.003 0.000 0.303 280 I C -0.097 176.000 176.117 -0.034 0.000 1.161 280 I CA -0.561 60.683 61.300 -0.092 0.000 1.341 280 I CB -1.196 36.757 38.000 -0.079 0.000 1.585 280 I HN -0.073 nan 8.210 nan 0.000 0.567 281 L N 6.492 127.722 121.223 0.012 0.000 2.462 281 L HA 0.308 4.646 4.340 -0.003 0.000 0.272 281 L C -1.808 175.102 176.870 0.065 0.000 1.166 281 L CA -0.902 53.957 54.840 0.031 0.000 0.880 281 L CB 0.118 42.265 42.059 0.146 0.000 1.142 281 L HN 0.129 nan 8.230 nan 0.000 0.473 282 P HA 0.010 nan 4.420 nan 0.000 0.269 282 P C -0.022 177.282 177.300 0.007 0.000 1.209 282 P CA -0.048 62.978 63.100 -0.123 0.000 0.776 282 P CB 0.561 32.043 31.700 -0.363 0.000 0.876 283 E N 0.908 121.109 120.200 0.001 0.000 2.209 283 E HA -0.155 4.193 4.350 -0.003 0.000 0.196 283 E C 1.804 178.325 176.600 -0.132 0.000 0.993 283 E CA 1.615 57.908 56.400 -0.178 0.000 0.819 283 E CB -0.215 29.386 29.700 -0.164 0.000 0.745 283 E HN 0.557 nan 8.360 nan 0.000 0.477 284 S N 0.483 116.125 115.700 -0.096 0.000 2.500 284 S HA -0.160 4.308 4.470 -0.003 0.000 0.239 284 S C 1.654 176.198 174.600 -0.094 0.000 0.989 284 S CA 0.793 58.942 58.200 -0.085 0.000 0.951 284 S CB -0.015 63.135 63.200 -0.083 0.000 0.759 284 S HN 0.252 nan 8.310 nan 0.000 0.523 285 Q N -0.196 119.547 119.800 -0.094 0.000 2.282 285 Q HA 0.377 4.715 4.340 -0.003 0.000 0.206 285 Q C 1.480 177.434 176.000 -0.078 0.000 0.878 285 Q CA -0.130 55.620 55.803 -0.087 0.000 0.944 285 Q CB -0.031 28.670 28.738 -0.062 0.000 1.100 285 Q HN 0.594 nan 8.270 nan 0.000 0.509 286 I N 1.029 121.546 120.570 -0.088 0.000 2.179 286 I HA -0.326 3.842 4.170 -0.003 0.000 0.242 286 I C 2.723 178.702 176.117 -0.230 0.000 1.088 286 I CA 1.287 62.529 61.300 -0.097 0.000 1.357 286 I CB -0.244 37.681 38.000 -0.124 0.000 1.051 286 I HN 0.299 nan 8.210 nan 0.000 0.409 287 Q N 1.625 121.295 119.800 -0.218 0.000 2.050 287 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 287 Q C 2.268 178.066 176.000 -0.337 0.000 0.980 287 Q CA 2.385 57.967 55.803 -0.370 0.000 0.840 287 Q CB -0.183 28.547 28.738 -0.013 0.000 0.898 287 Q HN 0.516 nan 8.270 nan 0.000 0.424 288 A N 0.221 122.922 122.820 -0.199 0.000 1.898 288 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 288 A C 2.328 179.888 177.584 -0.039 0.000 1.181 288 A CA 1.985 53.918 52.037 -0.173 0.000 0.620 288 A CB -0.957 17.737 19.000 -0.511 0.000 0.819 288 A HN 0.532 nan 8.150 nan 0.000 0.442 289 T N -0.724 113.779 114.554 -0.085 0.000 2.708 289 T HA -0.193 4.155 4.350 -0.003 0.000 0.266 289 T C 1.931 176.600 174.700 -0.052 0.000 1.037 289 T CA 1.652 63.747 62.100 -0.008 0.000 1.146 289 T CB -0.683 68.203 68.868 0.030 0.000 0.865 289 T HN 0.562 nan 8.240 nan 0.000 0.435 290 C N 0.958 120.124 119.300 -0.222 0.000 2.429 290 C HA -0.025 4.433 4.460 -0.003 0.000 0.277 290 C C 2.804 177.660 174.990 -0.223 0.000 1.262 290 C CA 0.570 59.420 59.018 -0.280 0.000 1.733 290 C CB -0.946 26.137 27.740 -1.094 0.000 2.010 290 C HN 0.638 nan 8.230 nan 0.000 0.483 291 E N 1.058 121.090 120.200 -0.279 0.000 2.051 291 E HA -0.223 4.125 4.350 -0.003 0.000 0.192 291 E C 2.258 178.924 176.600 0.109 0.000 0.991 291 E CA 1.771 58.199 56.400 0.048 0.000 0.799 291 E CB -0.159 29.635 29.700 0.157 0.000 0.748 291 E HN 0.821 nan 8.360 nan 0.000 0.449 292 E N -0.970 119.294 120.200 0.106 0.000 2.152 292 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 292 E C 1.774 178.378 176.600 0.007 0.000 0.983 292 E CA 1.476 57.911 56.400 0.059 0.000 0.818 292 E CB -0.189 29.583 29.700 0.120 0.000 0.758 292 E HN 0.090 nan 8.360 nan 0.000 0.467 293 T N 1.211 115.758 114.554 -0.013 0.000 2.821 293 T HA -0.058 4.290 4.350 -0.003 0.000 0.267 293 T C 1.815 176.519 174.700 0.008 0.000 1.046 293 T CA 1.154 63.165 62.100 -0.147 0.000 1.139 293 T CB -0.074 68.485 68.868 -0.514 0.000 0.871 293 T HN 0.117 nan 8.240 nan 0.000 0.454 294 M N 1.015 120.783 119.600 0.279 0.000 2.144 294 M HA -0.035 4.443 4.480 -0.003 0.000 0.260 294 M C 2.184 178.628 176.300 0.241 0.000 1.067 294 M CA 1.402 56.938 55.300 0.393 0.000 1.095 294 M CB -1.277 31.557 32.600 0.390 0.000 1.365 294 M HN 0.300 nan 8.290 nan 0.000 0.406 295 L N -0.892 120.419 121.223 0.147 0.000 2.093 295 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 295 L C 2.675 179.617 176.870 0.120 0.000 1.085 295 L CA 1.099 56.009 54.840 0.118 0.000 0.755 295 L CB -0.953 41.135 42.059 0.049 0.000 0.904 295 L HN 0.255 nan 8.230 nan 0.000 0.435 296 A N 0.252 123.108 122.820 0.059 0.000 1.898 296 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 296 A C 2.170 179.838 177.584 0.140 0.000 1.181 296 A CA 1.130 53.206 52.037 0.065 0.000 0.620 296 A CB -0.387 18.643 19.000 0.050 0.000 0.819 296 A HN 0.238 nan 8.150 nan 0.000 0.442 297 I N 0.144 120.768 120.570 0.089 0.000 2.226 297 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 297 I C 2.179 178.403 176.117 0.178 0.000 1.100 297 I CA 1.582 62.926 61.300 0.074 0.000 1.374 297 I CB -1.215 36.845 38.000 0.101 0.000 1.057 297 I HN 0.362 nan 8.210 nan 0.000 0.413 298 K N -0.370 120.182 120.400 0.253 0.000 2.148 298 K HA -0.210 4.108 4.320 -0.003 0.000 0.204 298 K C 2.224 178.956 176.600 0.220 0.000 1.050 298 K CA 1.204 57.680 56.287 0.315 0.000 0.942 298 K CB -0.311 32.448 32.500 0.432 0.000 0.724 298 K HN 0.236 nan 8.250 nan 0.000 0.446 299 Y N 1.298 121.651 120.300 0.089 0.000 2.145 299 Y HA -0.264 4.284 4.550 -0.003 0.000 0.286 299 Y C 2.037 177.958 175.900 0.034 0.000 1.145 299 Y CA 1.140 59.267 58.100 0.046 0.000 1.148 299 Y CB -0.088 38.365 38.460 -0.011 0.000 0.981 299 Y HN -0.250 nan 8.280 nan 0.000 0.507 300 V N -0.441 119.599 119.914 0.210 0.000 2.287 300 V HA -0.356 3.762 4.120 -0.003 0.000 0.248 300 V C 2.254 178.366 176.094 0.030 0.000 1.053 300 V CA 2.456 64.817 62.300 0.102 0.000 1.027 300 V CB -1.136 30.736 31.823 0.081 0.000 0.646 300 V HN 0.482 nan 8.190 nan 0.000 0.447 301 T N 0.095 114.626 114.554 -0.038 0.000 2.684 301 T HA -0.241 4.107 4.350 -0.003 0.000 0.267 301 T C 1.830 176.339 174.700 -0.318 0.000 1.036 301 T CA 2.069 64.029 62.100 -0.233 0.000 1.148 301 T CB -0.483 68.103 68.868 -0.470 0.000 0.863 301 T HN 0.565 nan 8.240 nan 0.000 0.436 302 N N 0.044 118.603 118.700 -0.236 0.000 2.120 302 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 302 N C 1.641 177.138 175.510 -0.022 0.000 1.024 302 N CA 1.185 54.240 53.050 0.008 0.000 0.852 302 N CB -0.353 38.196 38.487 0.104 0.000 1.003 302 N HN 0.526 nan 8.380 nan 0.000 0.424 303 Y N 0.224 120.417 120.300 -0.179 0.000 2.145 303 Y HA -0.170 4.378 4.550 -0.003 0.000 0.286 303 Y C 2.077 177.962 175.900 -0.025 0.000 1.145 303 Y CA 1.581 59.629 58.100 -0.087 0.000 1.148 303 Y CB -0.377 37.993 38.460 -0.150 0.000 0.981 303 Y HN -0.058 nan 8.280 nan 0.000 0.507 304 V N 0.260 120.213 119.914 0.065 0.000 2.332 304 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 304 V C 2.329 178.423 176.094 -0.000 0.000 1.055 304 V CA 1.834 64.110 62.300 -0.041 0.000 1.038 304 V CB -0.912 30.889 31.823 -0.037 0.000 0.651 304 V HN 0.488 nan 8.190 nan 0.000 0.450 305 L N 1.376 122.582 121.223 -0.028 0.000 2.131 305 L HA -0.013 4.325 4.340 -0.003 0.000 0.210 305 L C 2.159 179.008 176.870 -0.036 0.000 1.092 305 L CA 2.280 57.112 54.840 -0.013 0.000 0.759 305 L CB -1.058 41.015 42.059 0.023 0.000 0.903 305 L HN 0.286 nan 8.230 nan 0.000 0.435 306 G N -2.594 106.148 108.800 -0.096 0.000 2.920 306 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.208 306 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.208 306 G C 0.638 175.283 174.900 -0.425 0.000 1.159 306 G CA 0.047 45.007 45.100 -0.234 0.000 0.784 306 G HN 0.565 nan 8.290 nan 0.000 0.535 307 H N -0.425 118.532 119.070 -0.189 0.000 2.591 307 H HA 0.314 4.868 4.556 -0.003 0.000 0.241 307 H C -0.485 174.855 175.328 0.021 0.000 1.292 307 H CA -0.334 55.643 56.048 -0.119 0.000 1.022 307 H CB 0.417 30.062 29.762 -0.195 0.000 1.875 307 H HN 0.248 nan 8.280 nan 0.000 0.570 308 L N 0.000 121.263 121.223 0.067 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.887 54.840 0.078 0.000 0.813 308 L CB 0.000 42.109 42.059 0.083 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502