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_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 0.000 174.683 174.700 -0.028 0.000 1.109 5 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 5 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 6 G N 1.702 110.496 108.800 -0.010 0.000 2.432 6 G HA2 0.352 4.312 3.960 -0.000 0.000 0.239 6 G HA3 0.352 4.312 3.960 -0.000 0.000 0.239 6 G C -0.104 174.799 174.900 0.006 0.000 1.291 6 G CA -0.021 45.084 45.100 0.008 0.000 0.863 6 G HN 0.827 nan 8.290 nan 0.000 0.560 7 H N 0.990 120.016 119.070 -0.073 0.000 2.610 7 H HA 0.440 4.996 4.556 -0.000 0.000 0.336 7 H C -0.561 174.679 175.328 -0.146 0.000 1.087 7 H CA 0.241 56.206 56.048 -0.138 0.000 1.405 7 H CB 1.415 31.086 29.762 -0.152 0.000 1.460 7 H HN 0.405 nan 8.280 nan 0.000 0.538 8 S N 3.711 118.952 115.700 -0.765 0.000 2.536 8 S HA 0.231 4.701 4.470 -0.000 0.000 0.287 8 S C -0.198 173.962 174.600 -0.733 0.000 1.101 8 S CA -0.663 57.240 58.200 -0.496 0.000 0.950 8 S CB 0.715 63.794 63.200 -0.202 0.000 1.056 8 S HN 0.611 nan 8.310 nan 0.000 0.481 9 Y N 1.886 122.045 120.300 -0.235 0.000 2.546 9 Y HA 0.220 4.770 4.550 -0.000 0.000 0.287 9 Y C 1.354 177.317 175.900 0.104 0.000 1.158 9 Y CA 0.330 58.400 58.100 -0.050 0.000 1.307 9 Y CB 0.336 38.799 38.460 0.004 0.000 1.036 9 Y HN 0.630 nan 8.280 nan 0.000 0.532 10 E N -0.352 119.929 120.200 0.136 0.000 2.651 10 E HA 0.199 4.549 4.350 -0.000 0.000 0.208 10 E C -0.341 176.214 176.600 -0.075 0.000 0.997 10 E CA 0.023 56.483 56.400 0.100 0.000 1.020 10 E CB 0.459 30.241 29.700 0.135 0.000 1.052 10 E HN 0.172 nan 8.360 nan 0.000 0.465 11 K N -0.353 119.956 120.400 -0.151 0.000 2.495 11 K HA 0.398 4.718 4.320 -0.000 0.000 0.268 11 K C -1.237 175.243 176.600 -0.200 0.000 1.008 11 K CA -1.050 55.113 56.287 -0.207 0.000 0.882 11 K CB 1.331 33.782 32.500 -0.082 0.000 1.443 11 K HN -0.128 nan 8.250 nan 0.000 0.447 12 Y N 1.179 121.570 120.300 0.152 0.000 2.336 12 Y HA 0.213 4.763 4.550 -0.000 0.000 0.335 12 Y C 0.324 176.367 175.900 0.237 0.000 1.046 12 Y CA -0.521 57.704 58.100 0.208 0.000 1.198 12 Y CB 0.493 39.151 38.460 0.329 0.000 1.182 12 Y HN 0.283 nan 8.280 nan 0.000 0.502 13 N N 3.075 121.914 118.700 0.231 0.000 2.405 13 N HA 0.151 4.891 4.740 -0.000 0.000 0.299 13 N C -0.529 174.799 175.510 -0.303 0.000 1.075 13 N CA -0.742 52.284 53.050 -0.040 0.000 0.884 13 N CB 1.329 39.740 38.487 -0.126 0.000 1.194 13 N HN 0.670 nan 8.380 nan 0.000 0.491 14 N N 0.325 118.451 118.700 -0.956 0.000 2.317 14 N HA -0.032 4.708 4.740 -0.000 0.000 0.245 14 N C 1.042 176.292 175.510 -0.433 0.000 1.294 14 N CA -0.514 51.670 53.050 -1.443 0.000 0.924 14 N CB 0.948 38.459 38.487 -1.626 0.000 1.186 14 N HN 0.680 nan 8.380 nan 0.000 0.495 15 W N 0.384 121.443 121.300 -0.403 0.000 2.358 15 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 15 W C 1.488 177.979 176.519 -0.047 0.000 1.208 15 W CA 1.857 59.180 57.345 -0.036 0.000 1.274 15 W CB 0.057 29.556 29.460 0.064 0.000 1.138 15 W HN 0.849 nan 8.180 nan 0.000 0.515 16 E N -0.059 119.994 120.200 -0.245 0.000 2.097 16 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 16 E C 1.775 178.182 176.600 -0.321 0.000 1.000 16 E CA 2.488 58.714 56.400 -0.290 0.000 0.804 16 E CB -0.613 28.994 29.700 -0.155 0.000 0.740 16 E HN 0.080 nan 8.360 nan 0.000 0.454 17 T N 1.168 115.560 114.554 -0.271 0.000 2.812 17 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 17 T C 1.983 176.594 174.700 -0.148 0.000 1.042 17 T CA 1.194 63.190 62.100 -0.175 0.000 1.140 17 T CB -0.133 68.649 68.868 -0.143 0.000 0.870 17 T HN 0.196 nan 8.240 nan 0.000 0.445 18 I N 1.175 121.613 120.570 -0.220 0.000 2.226 18 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 18 I C 2.713 178.615 176.117 -0.358 0.000 1.100 18 I CA 1.472 62.664 61.300 -0.180 0.000 1.374 18 I CB -0.382 37.563 38.000 -0.092 0.000 1.057 18 I HN 0.345 nan 8.210 nan 0.000 0.413 19 E N 1.869 121.539 120.200 -0.882 0.000 2.058 19 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 19 E C 2.201 178.535 176.600 -0.442 0.000 0.997 19 E CA 1.815 57.738 56.400 -0.795 0.000 0.801 19 E CB -0.177 29.017 29.700 -0.842 0.000 0.746 19 E HN 0.415 nan 8.360 nan 0.000 0.450 20 A N 0.341 122.969 122.820 -0.321 0.000 1.940 20 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 20 A C 2.024 179.492 177.584 -0.193 0.000 1.176 20 A CA 1.513 53.419 52.037 -0.219 0.000 0.631 20 A CB -1.304 17.605 19.000 -0.150 0.000 0.814 20 A HN 0.751 nan 8.150 nan 0.000 0.446 21 W N 1.714 122.800 121.300 -0.357 0.000 2.388 21 W HA -0.199 4.461 4.660 -0.000 0.000 0.294 21 W C 2.427 178.739 176.519 -0.345 0.000 1.212 21 W CA 2.730 59.829 57.345 -0.410 0.000 1.271 21 W CB -0.440 28.651 29.460 -0.615 0.000 1.126 21 W HN 0.401 nan 8.180 nan 0.000 0.535 22 T N -1.210 113.102 114.554 -0.404 0.000 2.833 22 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 22 T C 1.834 176.173 174.700 -0.601 0.000 1.054 22 T CA 1.678 63.391 62.100 -0.644 0.000 1.135 22 T CB -0.533 68.117 68.868 -0.364 0.000 0.869 22 T HN 0.318 nan 8.240 nan 0.000 0.466 23 K N 0.729 120.834 120.400 -0.492 0.000 2.031 23 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 23 K C 2.678 179.069 176.600 -0.347 0.000 1.049 23 K CA 1.248 57.309 56.287 -0.376 0.000 0.939 23 K CB -0.210 32.109 32.500 -0.302 0.000 0.717 23 K HN 0.521 nan 8.250 nan 0.000 0.438 24 Q N 0.282 119.860 119.800 -0.370 0.000 2.046 24 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 24 Q C 1.977 177.755 176.000 -0.369 0.000 0.975 24 Q CA 1.380 56.998 55.803 -0.309 0.000 0.836 24 Q CB 0.031 28.619 28.738 -0.249 0.000 0.896 24 Q HN 0.227 nan 8.270 nan 0.000 0.428 25 V N 0.303 119.847 119.914 -0.616 0.000 2.626 25 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 25 V C 1.831 177.687 176.094 -0.397 0.000 1.067 25 V CA 2.281 64.240 62.300 -0.569 0.000 1.081 25 V CB -0.394 30.831 31.823 -0.996 0.000 0.686 25 V HN 0.541 nan 8.190 nan 0.000 0.468 26 T N -0.942 113.371 114.554 -0.402 0.000 2.777 26 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 26 T C 2.044 176.631 174.700 -0.188 0.000 1.040 26 T CA 1.806 63.748 62.100 -0.263 0.000 1.141 26 T CB -0.294 68.429 68.868 -0.241 0.000 0.868 26 T HN 0.563 nan 8.240 nan 0.000 0.444 27 S N 0.926 116.512 115.700 -0.190 0.000 2.382 27 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 27 S C 1.907 176.438 174.600 -0.114 0.000 1.027 27 S CA 1.249 59.367 58.200 -0.135 0.000 0.991 27 S CB -0.267 62.854 63.200 -0.131 0.000 0.823 27 S HN 0.568 nan 8.310 nan 0.000 0.469 28 E N 0.547 120.668 120.200 -0.132 0.000 2.371 28 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 28 E C 0.035 176.584 176.600 -0.085 0.000 1.012 28 E CA 0.292 56.633 56.400 -0.098 0.000 0.860 28 E CB 0.101 29.742 29.700 -0.099 0.000 0.811 28 E HN 0.489 nan 8.360 nan 0.000 0.502 29 N N 1.085 119.721 118.700 -0.106 0.000 2.679 29 N HA 0.090 4.829 4.740 -0.000 0.000 0.302 29 N C -2.245 173.211 175.510 -0.091 0.000 1.941 29 N CA -0.754 52.242 53.050 -0.091 0.000 0.875 29 N CB 1.255 39.679 38.487 -0.104 0.000 1.278 29 N HN 0.072 nan 8.380 nan 0.000 0.490 30 P HA -0.056 nan 4.420 nan 0.000 0.226 30 P C 0.512 177.776 177.300 -0.059 0.000 1.153 30 P CA 1.022 64.083 63.100 -0.065 0.000 0.777 30 P CB 0.546 32.215 31.700 -0.052 0.000 0.794 31 D N -0.835 119.530 120.400 -0.059 0.000 2.224 31 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 31 D C 1.689 177.925 176.300 -0.107 0.000 0.965 31 D CA 0.993 54.957 54.000 -0.061 0.000 0.852 31 D CB -0.088 40.691 40.800 -0.036 0.000 0.947 31 D HN 0.171 nan 8.370 nan 0.000 0.494 32 L N -0.648 120.497 121.223 -0.130 0.000 2.600 32 L HA 0.283 4.622 4.340 -0.000 0.000 0.213 32 L C 0.620 177.414 176.870 -0.127 0.000 1.045 32 L CA 0.261 54.993 54.840 -0.180 0.000 0.863 32 L CB 0.411 42.329 42.059 -0.235 0.000 1.189 32 L HN -0.147 nan 8.230 nan 0.000 0.484 33 I N -0.725 119.780 120.570 -0.108 0.000 2.392 33 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 33 I C -0.041 176.033 176.117 -0.071 0.000 0.985 33 I CA -0.229 61.015 61.300 -0.093 0.000 1.221 33 I CB 1.748 39.671 38.000 -0.128 0.000 1.366 33 I HN -0.055 nan 8.210 nan 0.000 0.467 34 S N 6.217 121.895 115.700 -0.037 0.000 2.521 34 S HA 0.560 5.030 4.470 -0.000 0.000 0.295 34 S C -0.762 173.850 174.600 0.021 0.000 1.098 34 S CA -0.729 57.468 58.200 -0.005 0.000 0.999 34 S CB 1.519 64.737 63.200 0.030 0.000 1.034 34 S HN 0.652 nan 8.310 nan 0.000 0.483 35 R N 1.962 122.474 120.500 0.020 0.000 2.562 35 R HA 0.706 5.045 4.340 -0.000 0.000 0.298 35 R C -0.721 175.654 176.300 0.124 0.000 0.961 35 R CA -0.321 55.813 56.100 0.056 0.000 0.881 35 R CB 1.447 31.729 30.300 -0.030 0.000 1.159 35 R HN 0.824 nan 8.270 nan 0.000 0.450 36 T N -0.276 114.388 114.554 0.184 0.000 2.812 36 T HA 0.747 5.097 4.350 -0.000 0.000 0.294 36 T C -0.995 173.833 174.700 0.212 0.000 1.159 36 T CA -0.944 61.271 62.100 0.192 0.000 1.008 36 T CB 1.719 70.686 68.868 0.165 0.000 1.289 36 T HN 0.586 nan 8.240 nan 0.000 0.514 37 A N 0.928 123.818 122.820 0.115 0.000 2.318 37 A HA 0.702 5.022 4.320 -0.000 0.000 0.324 37 A C 1.027 178.607 177.584 -0.007 0.000 1.170 37 A CA -1.138 50.883 52.037 -0.027 0.000 0.810 37 A CB 0.101 18.998 19.000 -0.173 0.000 1.198 37 A HN 1.173 nan 8.150 nan 0.000 0.484 38 I N -0.044 120.504 120.570 -0.036 0.000 3.793 38 I HA 0.540 4.709 4.170 -0.000 0.000 0.315 38 I C 0.621 176.744 176.117 0.010 0.000 1.275 38 I CA 0.460 61.759 61.300 -0.001 0.000 1.214 38 I CB -0.082 37.878 38.000 -0.066 0.000 1.018 38 I HN 0.729 nan 8.210 nan 0.000 0.439 39 G N 0.993 109.774 108.800 -0.032 0.000 2.327 39 G HA2 0.333 4.293 3.960 -0.000 0.000 0.291 39 G HA3 0.333 4.293 3.960 -0.000 0.000 0.291 39 G C -0.943 173.914 174.900 -0.072 0.000 1.290 39 G CA -0.111 44.967 45.100 -0.036 0.000 0.857 39 G HN 0.293 nan 8.290 nan 0.000 0.520 40 T N -1.926 112.592 114.554 -0.060 0.000 2.908 40 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 40 T C 0.760 175.427 174.700 -0.055 0.000 1.034 40 T CA 0.427 62.486 62.100 -0.069 0.000 1.010 40 T CB 1.486 70.317 68.868 -0.061 0.000 1.068 40 T HN 1.616 nan 8.240 nan 0.000 0.481 41 T N -0.104 114.417 114.554 -0.055 0.000 2.732 41 T HA 0.287 4.637 4.350 -0.000 0.000 0.287 41 T C 0.976 175.692 174.700 0.028 0.000 0.993 41 T CA -0.645 61.447 62.100 -0.014 0.000 0.966 41 T CB 0.058 68.910 68.868 -0.027 0.000 1.047 41 T HN 0.547 nan 8.240 nan 0.000 0.527 42 F N 0.405 120.325 119.950 -0.050 0.000 2.126 42 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 42 F C 1.844 177.626 175.800 -0.030 0.000 1.096 42 F CA 1.452 59.430 58.000 -0.035 0.000 1.255 42 F CB -0.427 38.557 39.000 -0.026 0.000 0.997 42 F HN 0.402 nan 8.300 nan 0.000 0.479 43 L N -0.385 120.852 121.223 0.022 0.000 2.599 43 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 43 L C 1.623 178.442 176.870 -0.085 0.000 1.141 43 L CA 0.694 55.498 54.840 -0.060 0.000 0.877 43 L CB -0.735 41.367 42.059 0.071 0.000 1.009 43 L HN 0.482 nan 8.230 nan 0.000 0.447 44 G N -0.360 108.391 108.800 -0.082 0.000 2.144 44 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 44 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 44 G C 0.000 174.885 174.900 -0.025 0.000 0.988 44 G CA -0.514 44.547 45.100 -0.065 0.000 0.659 44 G HN 0.311 nan 8.290 nan 0.000 0.522 45 N N 0.667 119.355 118.700 -0.021 0.000 2.530 45 N HA 0.199 4.939 4.740 -0.000 0.000 0.277 45 N C 0.100 175.582 175.510 -0.047 0.000 1.168 45 N CA -0.208 52.849 53.050 0.012 0.000 0.979 45 N CB 0.438 38.908 38.487 -0.028 0.000 1.141 45 N HN 0.443 nan 8.380 nan 0.000 0.459 46 N N 1.029 119.699 118.700 -0.050 0.000 2.475 46 N HA 0.124 4.864 4.740 -0.000 0.000 0.267 46 N C -0.151 175.142 175.510 -0.363 0.000 1.169 46 N CA -0.058 52.800 53.050 -0.320 0.000 0.947 46 N CB 0.853 38.925 38.487 -0.692 0.000 1.061 46 N HN 0.371 nan 8.380 nan 0.000 0.466 47 I N 4.048 124.453 120.570 -0.275 0.000 2.260 47 I HA 0.074 4.244 4.170 -0.000 0.000 0.297 47 I C -0.392 175.666 176.117 -0.099 0.000 1.143 47 I CA -0.343 60.877 61.300 -0.133 0.000 1.271 47 I CB -0.520 37.433 38.000 -0.080 0.000 1.461 47 I HN 0.382 nan 8.210 nan 0.000 0.530 48 Y N 5.575 126.000 120.300 0.208 0.000 2.346 48 Y HA 0.351 4.900 4.550 -0.000 0.000 0.330 48 Y C 0.040 176.011 175.900 0.118 0.000 1.178 48 Y CA -0.264 57.935 58.100 0.165 0.000 1.331 48 Y CB 0.718 39.300 38.460 0.203 0.000 1.253 48 Y HN 0.394 nan 8.280 nan 0.000 0.529 49 L N 4.096 125.458 121.223 0.231 0.000 2.386 49 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 49 L C -1.536 175.431 176.870 0.160 0.000 0.993 49 L CA -0.631 54.286 54.840 0.129 0.000 0.819 49 L CB 1.436 43.475 42.059 -0.032 0.000 1.294 49 L HN 0.514 nan 8.230 nan 0.000 0.414 50 L N 4.760 126.072 121.223 0.149 0.000 2.265 50 L HA 0.479 4.818 4.340 -0.000 0.000 0.289 50 L C -0.089 176.868 176.870 0.146 0.000 1.033 50 L CA -0.531 54.378 54.840 0.115 0.000 0.814 50 L CB 1.205 43.314 42.059 0.082 0.000 1.203 50 L HN 0.583 nan 8.230 nan 0.000 0.423 51 K N 3.489 123.957 120.400 0.112 0.000 2.262 51 K HA 0.456 4.776 4.320 -0.000 0.000 0.282 51 K C -1.125 175.451 176.600 -0.041 0.000 1.066 51 K CA -0.440 55.830 56.287 -0.028 0.000 0.901 51 K CB 1.017 33.497 32.500 -0.034 0.000 1.089 51 K HN 0.349 nan 8.250 nan 0.000 0.476 52 V N 3.542 123.450 119.914 -0.011 0.000 2.417 52 V HA 0.777 4.897 4.120 -0.000 0.000 0.291 52 V C 0.302 176.392 176.094 -0.007 0.000 1.024 52 V CA -0.244 62.061 62.300 0.009 0.000 0.861 52 V CB 1.051 32.927 31.823 0.089 0.000 0.985 52 V HN 1.048 nan 8.190 nan 0.000 0.436 53 G N 3.762 112.508 108.800 -0.090 0.000 2.353 53 G HA2 0.189 4.149 3.960 -0.000 0.000 0.308 53 G HA3 0.189 4.149 3.960 -0.000 0.000 0.308 53 G C -1.339 173.462 174.900 -0.166 0.000 1.418 53 G CA -0.984 44.047 45.100 -0.116 0.000 0.966 53 G HN 0.740 nan 8.290 nan 0.000 0.638 54 K N 1.097 121.389 120.400 -0.181 0.000 2.349 54 K HA 0.494 4.813 4.320 -0.000 0.000 0.288 54 K C -2.129 174.445 176.600 -0.043 0.000 1.058 54 K CA -1.328 54.881 56.287 -0.130 0.000 0.953 54 K CB 0.639 33.094 32.500 -0.074 0.000 0.997 54 K HN 0.160 nan 8.250 nan 0.000 0.477 55 P HA 0.066 nan 4.420 nan 0.000 0.265 55 P C -0.665 176.643 177.300 0.013 0.000 1.193 55 P CA -0.062 63.035 63.100 -0.006 0.000 0.765 55 P CB 1.038 32.736 31.700 -0.003 0.000 0.823 56 G N 2.671 111.484 108.800 0.023 0.000 2.646 56 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 56 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 56 G C -3.215 171.706 174.900 0.035 0.000 1.445 56 G CA -1.103 44.015 45.100 0.031 0.000 0.814 56 G HN 0.274 nan 8.290 nan 0.000 0.495 57 P HA 0.116 nan 4.420 nan 0.000 0.267 57 P C 0.415 177.739 177.300 0.040 0.000 1.205 57 P CA 0.210 63.330 63.100 0.034 0.000 0.765 57 P CB 1.048 32.766 31.700 0.029 0.000 0.828 58 N N 1.845 120.571 118.700 0.043 0.000 3.084 58 N HA -0.261 4.479 4.740 -0.000 0.000 0.197 58 N C -0.392 175.153 175.510 0.059 0.000 0.452 58 N CA 1.586 54.665 53.050 0.049 0.000 1.891 58 N CB -1.453 37.059 38.487 0.042 0.000 1.456 58 N HN 0.664 nan 8.380 nan 0.000 0.380 59 K N 1.135 121.569 120.400 0.057 0.000 7.076 59 K HA -0.107 4.213 4.320 -0.000 0.000 0.747 59 K C -2.571 174.075 176.600 0.077 0.000 2.505 59 K CA 0.555 56.880 56.287 0.064 0.000 1.814 59 K CB -0.376 32.159 32.500 0.058 0.000 2.142 59 K HN 0.410 nan 8.250 nan 0.000 0.274 60 P HA 0.265 nan 4.420 nan 0.000 0.272 60 P C -0.991 176.372 177.300 0.105 0.000 1.254 60 P CA -0.288 62.864 63.100 0.087 0.000 0.795 60 P CB 0.750 32.495 31.700 0.076 0.000 1.022 61 A N 0.146 123.044 122.820 0.130 0.000 2.556 61 A HA 0.763 5.083 4.320 -0.000 0.000 0.294 61 A C -1.015 176.638 177.584 0.117 0.000 1.091 61 A CA -0.731 51.404 52.037 0.164 0.000 0.704 61 A CB 1.201 20.444 19.000 0.405 0.000 1.300 61 A HN 0.421 nan 8.150 nan 0.000 0.406 62 I N 0.765 121.329 120.570 -0.010 0.000 2.545 62 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 62 I C -1.364 174.638 176.117 -0.190 0.000 1.040 62 I CA -0.345 60.843 61.300 -0.186 0.000 1.068 62 I CB 2.071 39.736 38.000 -0.559 0.000 1.251 62 I HN 0.702 nan 8.210 nan 0.000 0.424 63 F N 7.534 127.437 119.950 -0.079 0.000 2.444 63 F HA 0.658 5.185 4.527 -0.000 0.000 0.342 63 F C -0.473 175.316 175.800 -0.017 0.000 1.121 63 F CA -0.552 57.495 58.000 0.079 0.000 0.997 63 F CB 1.434 40.602 39.000 0.281 0.000 1.130 63 F HN 0.395 nan 8.300 nan 0.000 0.454 64 M N 6.601 125.965 119.600 -0.394 0.000 2.393 64 M HA 0.396 4.876 4.480 -0.000 0.000 0.299 64 M C -2.180 173.927 176.300 -0.322 0.000 1.103 64 M CA -0.426 54.748 55.300 -0.211 0.000 0.910 64 M CB 1.873 34.465 32.600 -0.014 0.000 1.659 64 M HN 0.722 nan 8.290 nan 0.000 0.445 65 D N 2.960 123.322 120.400 -0.063 0.000 2.490 65 D HA 0.715 5.355 4.640 -0.000 0.000 0.232 65 D C -1.489 174.876 176.300 0.107 0.000 1.053 65 D CA -0.454 53.597 54.000 0.085 0.000 0.914 65 D CB 1.964 43.020 40.800 0.427 0.000 1.431 65 D HN 0.692 nan 8.370 nan 0.000 0.483 66 c N -0.499 118.159 118.600 0.097 0.000 2.971 66 c HA 0.924 5.494 4.570 -0.000 0.000 0.310 66 c C 1.054 175.085 174.090 -0.099 0.000 1.285 66 c CA 0.072 56.410 56.329 0.015 0.000 1.593 66 c CB 0.923 43.434 42.510 0.003 0.000 2.076 66 c HN 1.188 nan 8.230 nan 0.000 0.472 67 G N 0.331 108.922 108.800 -0.349 0.000 2.149 67 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.235 67 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.235 67 G C 0.280 175.116 174.900 -0.106 0.000 1.018 67 G CA 0.353 45.092 45.100 -0.602 0.000 0.728 67 G HN 0.630 nan 8.290 nan 0.000 0.508 68 F N 0.484 120.274 119.950 -0.267 0.000 2.069 68 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 68 F C 1.936 177.668 175.800 -0.114 0.000 1.113 68 F CA 1.909 59.781 58.000 -0.214 0.000 1.214 68 F CB -0.106 38.671 39.000 -0.372 0.000 0.978 68 F HN 0.438 nan 8.300 nan 0.000 0.474 69 H N -1.516 117.633 119.070 0.133 0.000 2.488 69 H HA 0.425 4.980 4.556 -0.000 0.000 0.322 69 H C 0.941 176.431 175.328 0.270 0.000 1.078 69 H CA -0.254 55.892 56.048 0.163 0.000 1.260 69 H CB 1.551 31.393 29.762 0.133 0.000 1.425 69 H HN 0.137 nan 8.280 nan 0.000 0.471 70 A N 4.029 127.120 122.820 0.452 0.000 1.908 70 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 70 A C 2.176 180.156 177.584 0.659 0.000 1.181 70 A CA 1.604 54.001 52.037 0.599 0.000 0.627 70 A CB -0.309 19.051 19.000 0.601 0.000 0.818 70 A HN 0.868 nan 8.150 nan 0.000 0.445 71 R N 0.135 120.837 120.500 0.337 0.000 2.299 71 R HA 0.060 4.400 4.340 -0.000 0.000 0.197 71 R C -0.280 176.117 176.300 0.161 0.000 0.971 71 R CA 0.763 56.923 56.100 0.101 0.000 1.030 71 R CB -0.287 29.854 30.300 -0.265 0.000 0.932 71 R HN 0.494 nan 8.270 nan 0.000 0.477 72 E N 1.117 121.568 120.200 0.419 0.000 2.110 72 E HA -0.012 4.337 4.350 -0.000 0.000 0.300 72 E C -0.332 176.669 176.600 0.670 0.000 1.278 72 E CA -0.513 56.206 56.400 0.532 0.000 1.365 72 E CB 0.041 30.041 29.700 0.499 0.000 1.283 72 E HN 0.346 nan 8.360 nan 0.000 0.490 73 W N 0.545 121.960 121.300 0.193 0.000 2.392 73 W HA -0.100 4.560 4.660 -0.000 0.000 0.279 73 W C 1.744 178.395 176.519 0.220 0.000 1.225 73 W CA -0.033 57.324 57.345 0.020 0.000 1.233 73 W CB -0.336 28.800 29.460 -0.540 0.000 1.122 73 W HN 0.431 nan 8.180 nan 0.000 0.561 74 I N -0.042 120.827 120.570 0.497 0.000 2.676 74 I HA -0.193 3.977 4.170 -0.000 0.000 0.259 74 I C 2.571 178.976 176.117 0.480 0.000 1.194 74 I CA 1.500 63.137 61.300 0.562 0.000 1.473 74 I CB -0.819 37.444 38.000 0.438 0.000 1.096 74 I HN -0.136 nan 8.210 nan 0.000 0.443 75 S N 0.240 116.215 115.700 0.459 0.000 2.343 75 S HA -0.269 4.201 4.470 -0.000 0.000 0.219 75 S C 2.118 176.889 174.600 0.285 0.000 1.033 75 S CA 1.857 60.247 58.200 0.316 0.000 1.014 75 S CB -0.496 62.806 63.200 0.169 0.000 0.915 75 S HN 0.649 nan 8.310 nan 0.000 0.435 76 H N 1.479 120.659 119.070 0.183 0.000 2.387 76 H HA 0.150 4.706 4.556 -0.000 0.000 0.299 76 H C 2.433 177.853 175.328 0.153 0.000 1.099 76 H CA 1.349 57.444 56.048 0.080 0.000 1.315 76 H CB -0.903 28.768 29.762 -0.153 0.000 1.380 76 H HN 0.511 nan 8.280 nan 0.000 0.513 77 A N 0.564 123.637 122.820 0.423 0.000 1.940 77 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 77 A C 2.184 179.969 177.584 0.336 0.000 1.176 77 A CA 1.596 53.849 52.037 0.360 0.000 0.631 77 A CB -0.975 18.290 19.000 0.441 0.000 0.814 77 A HN 0.439 nan 8.150 nan 0.000 0.446 78 F N 0.060 120.143 119.950 0.221 0.000 2.146 78 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 78 F C 2.440 178.392 175.800 0.254 0.000 1.096 78 F CA 1.326 59.446 58.000 0.200 0.000 1.275 78 F CB -0.712 38.346 39.000 0.096 0.000 1.008 78 F HN 0.282 nan 8.300 nan 0.000 0.480 79 c N 0.599 119.238 118.600 0.066 0.000 2.413 79 c HA -0.224 4.346 4.570 -0.000 0.000 0.277 79 c C 2.761 176.893 174.090 0.071 0.000 1.265 79 c CA 1.559 57.890 56.329 0.004 0.000 1.752 79 c CB -1.253 41.321 42.510 0.107 0.000 1.998 79 c HN 0.572 nan 8.230 nan 0.000 0.489 80 Q N -1.350 118.479 119.800 0.049 0.000 2.079 80 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 80 Q C 2.265 178.445 176.000 0.300 0.000 0.974 80 Q CA 1.488 57.266 55.803 -0.042 0.000 0.840 80 Q CB -0.277 28.218 28.738 -0.404 0.000 0.898 80 Q HN 0.834 nan 8.270 nan 0.000 0.430 81 W N 0.536 121.858 121.300 0.037 0.000 2.335 81 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 81 W C 1.840 178.241 176.519 -0.197 0.000 1.213 81 W CA 1.264 58.571 57.345 -0.063 0.000 1.274 81 W CB -0.436 28.985 29.460 -0.064 0.000 1.148 81 W HN 0.170 nan 8.180 nan 0.000 0.498 82 F N 1.081 120.882 119.950 -0.249 0.000 2.126 82 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 82 F C 2.182 177.866 175.800 -0.194 0.000 1.096 82 F CA 2.455 60.260 58.000 -0.325 0.000 1.255 82 F CB -0.805 37.862 39.000 -0.555 0.000 0.997 82 F HN -0.316 nan 8.300 nan 0.000 0.479 83 V N 1.039 121.007 119.914 0.090 0.000 2.332 83 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 83 V C 2.577 178.615 176.094 -0.093 0.000 1.055 83 V CA 2.320 64.671 62.300 0.085 0.000 1.038 83 V CB -0.854 31.219 31.823 0.417 0.000 0.651 83 V HN 0.353 nan 8.190 nan 0.000 0.450 84 R N -0.007 120.410 120.500 -0.139 0.000 2.073 84 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 84 R C 2.380 178.445 176.300 -0.391 0.000 1.134 84 R CA 1.647 57.546 56.100 -0.335 0.000 0.952 84 R CB -0.228 29.564 30.300 -0.846 0.000 0.850 84 R HN 0.489 nan 8.270 nan 0.000 0.433 85 E N 0.528 120.438 120.200 -0.482 0.000 2.097 85 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 85 E C 1.896 178.295 176.600 -0.335 0.000 1.000 85 E CA 1.508 57.663 56.400 -0.407 0.000 0.804 85 E CB -0.386 29.081 29.700 -0.389 0.000 0.740 85 E HN 0.504 nan 8.360 nan 0.000 0.454 86 A N 1.330 123.884 122.820 -0.444 0.000 1.858 86 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 86 A C 2.604 180.104 177.584 -0.138 0.000 1.190 86 A CA 2.443 54.281 52.037 -0.332 0.000 0.617 86 A CB -0.914 17.832 19.000 -0.424 0.000 0.827 86 A HN 0.220 nan 8.150 nan 0.000 0.443 87 V N -2.485 117.345 119.914 -0.141 0.000 2.667 87 V HA -0.035 4.085 4.120 -0.000 0.000 0.252 87 V C 2.097 178.188 176.094 -0.005 0.000 1.065 87 V CA 1.672 63.931 62.300 -0.069 0.000 1.083 87 V CB -0.746 31.025 31.823 -0.087 0.000 0.692 87 V HN 0.432 nan 8.190 nan 0.000 0.468 88 L N 1.154 122.342 121.223 -0.058 0.000 2.416 88 L HA 0.056 4.396 4.340 -0.000 0.000 0.216 88 L C 2.604 179.529 176.870 0.093 0.000 1.098 88 L CA 1.450 56.273 54.840 -0.030 0.000 0.840 88 L CB -0.394 41.553 42.059 -0.186 0.000 0.981 88 L HN 0.604 nan 8.230 nan 0.000 0.462 89 T N -4.937 109.656 114.554 0.064 0.000 3.022 89 T HA -0.077 4.273 4.350 -0.000 0.000 0.250 89 T C 0.863 175.655 174.700 0.153 0.000 1.060 89 T CA -0.214 61.977 62.100 0.151 0.000 1.013 89 T CB -0.380 68.497 68.868 0.015 0.000 0.982 89 T HN 0.121 nan 8.240 nan 0.000 0.508 90 Y N 2.820 123.124 120.300 0.005 0.000 2.577 90 Y HA 0.373 4.922 4.550 -0.000 0.000 0.340 90 Y C 1.284 177.158 175.900 -0.044 0.000 1.238 90 Y CA 0.375 58.459 58.100 -0.028 0.000 1.905 90 Y CB -0.967 37.473 38.460 -0.034 0.000 1.790 90 Y HN 0.441 nan 8.280 nan 0.000 0.422 91 G N 2.092 110.716 108.800 -0.294 0.000 2.738 91 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.195 91 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.195 91 G C 0.377 175.033 174.900 -0.407 0.000 1.001 91 G CA 0.134 45.003 45.100 -0.386 0.000 0.759 91 G HN 0.518 nan 8.290 nan 0.000 0.494 92 Y N 0.698 120.922 120.300 -0.127 0.000 2.498 92 Y HA 0.515 5.065 4.550 -0.000 0.000 0.259 92 Y C 1.190 177.034 175.900 -0.093 0.000 1.086 92 Y CA 0.656 58.698 58.100 -0.097 0.000 1.287 92 Y CB 0.941 39.355 38.460 -0.077 0.000 1.146 92 Y HN 0.264 nan 8.280 nan 0.000 0.523 93 E N -0.036 120.184 120.200 0.032 0.000 2.234 93 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 93 E C 0.380 176.905 176.600 -0.126 0.000 0.877 93 E CA -0.018 56.373 56.400 -0.015 0.000 0.758 93 E CB 1.369 31.094 29.700 0.042 0.000 1.170 93 E HN 0.117 nan 8.360 nan 0.000 0.415 94 S N 3.551 119.130 115.700 -0.203 0.000 2.481 94 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 94 S C 1.219 175.582 174.600 -0.395 0.000 0.996 94 S CA 0.610 58.627 58.200 -0.306 0.000 0.942 94 S CB -0.205 62.794 63.200 -0.336 0.000 0.768 94 S HN 0.596 nan 8.310 nan 0.000 0.520 95 H N 0.354 119.256 119.070 -0.279 0.000 2.372 95 H HA 0.184 4.740 4.556 -0.000 0.000 0.301 95 H C 2.003 176.724 175.328 -1.012 0.000 1.065 95 H CA 1.645 57.373 56.048 -0.533 0.000 1.364 95 H CB -0.306 29.223 29.762 -0.389 0.000 1.406 95 H HN 0.490 nan 8.280 nan 0.000 0.521 96 M N 0.790 120.114 119.600 -0.459 0.000 2.319 96 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 96 M C 1.810 178.089 176.300 -0.034 0.000 1.068 96 M CA 1.192 56.320 55.300 -0.287 0.000 1.118 96 M CB -0.185 32.399 32.600 -0.026 0.000 1.395 96 M HN -0.041 nan 8.290 nan 0.000 0.435 97 T N -0.041 114.452 114.554 -0.102 0.000 2.857 97 T HA -0.132 4.217 4.350 -0.000 0.000 0.266 97 T C 1.650 176.405 174.700 0.091 0.000 1.048 97 T CA 1.601 63.680 62.100 -0.035 0.000 1.139 97 T CB -0.226 68.441 68.868 -0.336 0.000 0.874 97 T HN 0.584 nan 8.240 nan 0.000 0.455 98 E N 0.465 120.645 120.200 -0.033 0.000 2.077 98 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 98 E C 1.783 178.556 176.600 0.289 0.000 0.989 98 E CA 0.943 57.389 56.400 0.077 0.000 0.800 98 E CB -0.234 29.477 29.700 0.018 0.000 0.746 98 E HN 0.620 nan 8.360 nan 0.000 0.452 99 F N -0.014 120.039 119.950 0.172 0.000 2.069 99 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 99 F C 2.121 178.032 175.800 0.186 0.000 1.113 99 F CA 0.195 58.311 58.000 0.194 0.000 1.214 99 F CB -0.071 39.062 39.000 0.222 0.000 0.978 99 F HN 0.133 nan 8.300 nan 0.000 0.474 100 L N -0.270 121.188 121.223 0.392 0.000 2.341 100 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 100 L C 1.761 178.727 176.870 0.160 0.000 1.115 100 L CA 0.849 55.818 54.840 0.215 0.000 0.820 100 L CB -1.045 41.038 42.059 0.039 0.000 0.944 100 L HN 0.009 nan 8.230 nan 0.000 0.452 101 N N -0.293 118.553 118.700 0.243 0.000 2.142 101 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 101 N C 1.885 177.476 175.510 0.134 0.000 1.023 101 N CA 0.980 54.140 53.050 0.184 0.000 0.852 101 N CB 0.030 38.624 38.487 0.178 0.000 0.998 101 N HN 0.127 nan 8.380 nan 0.000 0.424 102 K N 0.483 120.977 120.400 0.156 0.000 2.128 102 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 102 K C 0.296 176.966 176.600 0.116 0.000 1.050 102 K CA 0.378 56.742 56.287 0.128 0.000 0.966 102 K CB -0.022 32.564 32.500 0.143 0.000 0.759 102 K HN 0.223 nan 8.250 nan 0.000 0.454 103 L N -0.736 120.571 121.223 0.142 0.000 2.354 103 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 103 L C -0.750 176.186 176.870 0.110 0.000 1.008 103 L CA -0.950 53.961 54.840 0.118 0.000 0.819 103 L CB 1.405 43.536 42.059 0.121 0.000 1.339 103 L HN -0.244 nan 8.230 nan 0.000 0.420 104 D N 1.125 121.557 120.400 0.053 0.000 2.264 104 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 104 D C -1.364 174.946 176.300 0.016 0.000 1.070 104 D CA 0.457 54.443 54.000 -0.023 0.000 0.912 104 D CB 1.897 42.580 40.800 -0.195 0.000 1.193 104 D HN 0.578 nan 8.370 nan 0.000 0.427 105 F N 2.035 121.930 119.950 -0.092 0.000 2.434 105 F HA 0.244 4.771 4.527 -0.000 0.000 0.355 105 F C -0.800 174.967 175.800 -0.055 0.000 1.115 105 F CA -0.825 57.181 58.000 0.010 0.000 1.010 105 F CB 0.602 39.697 39.000 0.159 0.000 1.234 105 F HN 0.218 nan 8.300 nan 0.000 0.439 106 Y N 4.872 125.267 120.300 0.158 0.000 2.393 106 Y HA 0.464 5.014 4.550 -0.000 0.000 0.338 106 Y C -0.237 175.616 175.900 -0.078 0.000 1.029 106 Y CA -0.538 57.618 58.100 0.093 0.000 1.239 106 Y CB 1.070 39.637 38.460 0.178 0.000 1.170 106 Y HN 0.162 nan 8.280 nan 0.000 0.515 107 V N 6.201 126.192 119.914 0.127 0.000 2.407 107 V HA 0.257 4.376 4.120 -0.000 0.000 0.291 107 V C -0.549 175.535 176.094 -0.016 0.000 1.018 107 V CA -0.948 61.369 62.300 0.028 0.000 0.842 107 V CB 1.817 33.743 31.823 0.172 0.000 0.996 107 V HN 0.626 nan 8.190 nan 0.000 0.426 108 L N 8.042 129.189 121.223 -0.126 0.000 2.297 108 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 108 L C -1.641 175.290 176.870 0.103 0.000 1.040 108 L CA -1.885 52.963 54.840 0.013 0.000 0.867 108 L CB 2.284 44.357 42.059 0.023 0.000 1.244 108 L HN 0.430 nan 8.230 nan 0.000 0.433 109 P HA -0.097 nan 4.420 nan 0.000 0.216 109 P C -0.384 177.004 177.300 0.147 0.000 1.153 109 P CA 0.921 64.151 63.100 0.217 0.000 0.848 109 P CB 0.275 32.192 31.700 0.361 0.000 0.787 110 V N -0.287 119.733 119.914 0.177 0.000 2.577 110 V HA 0.116 4.235 4.120 -0.000 0.000 0.294 110 V C 0.711 176.791 176.094 -0.023 0.000 1.052 110 V CA -0.425 61.898 62.300 0.039 0.000 0.891 110 V CB 1.708 33.592 31.823 0.103 0.000 1.017 110 V HN -0.139 nan 8.190 nan 0.000 0.436 111 L N 3.934 125.126 121.223 -0.051 0.000 2.049 111 L HA 0.280 4.620 4.340 -0.000 0.000 0.203 111 L C 1.367 178.153 176.870 -0.140 0.000 1.074 111 L CA 1.808 56.590 54.840 -0.095 0.000 0.749 111 L CB -0.177 41.764 42.059 -0.197 0.000 0.907 111 L HN 0.709 nan 8.230 nan 0.000 0.439 112 N N 0.226 118.864 118.700 -0.104 0.000 3.188 112 N HA 0.112 4.852 4.740 -0.000 0.000 0.279 112 N C 0.972 176.491 175.510 0.015 0.000 1.213 112 N CA 0.155 53.189 53.050 -0.027 0.000 1.138 112 N CB -0.302 38.223 38.487 0.063 0.000 1.417 112 N HN 0.371 nan 8.380 nan 0.000 0.526 113 I N 0.044 120.520 120.570 -0.157 0.000 2.252 113 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 113 I C 1.229 177.269 176.117 -0.127 0.000 1.102 113 I CA 0.803 61.893 61.300 -0.350 0.000 1.385 113 I CB 0.064 37.567 38.000 -0.829 0.000 1.064 113 I HN 0.267 nan 8.210 nan 0.000 0.414 114 D N 1.034 121.405 120.400 -0.049 0.000 2.097 114 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 114 D C 2.222 178.603 176.300 0.134 0.000 0.989 114 D CA 1.655 55.678 54.000 0.040 0.000 0.827 114 D CB -0.659 40.180 40.800 0.065 0.000 0.966 114 D HN 0.388 nan 8.370 nan 0.000 0.456 115 G N -0.450 108.480 108.800 0.216 0.000 2.402 115 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 115 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 115 G C 1.591 176.778 174.900 0.479 0.000 1.162 115 G CA 0.512 45.851 45.100 0.399 0.000 0.777 115 G HN 0.241 nan 8.290 nan 0.000 0.539 116 Y N 1.423 121.892 120.300 0.281 0.000 2.128 116 Y HA -0.088 4.462 4.550 -0.000 0.000 0.284 116 Y C 2.613 178.714 175.900 0.336 0.000 1.154 116 Y CA 1.132 59.416 58.100 0.305 0.000 1.149 116 Y CB -0.314 38.265 38.460 0.197 0.000 0.976 116 Y HN 0.189 nan 8.280 nan 0.000 0.505 117 I N -1.273 119.415 120.570 0.196 0.000 2.208 117 I HA -0.381 3.788 4.170 -0.000 0.000 0.245 117 I C 2.065 178.299 176.117 0.194 0.000 1.097 117 I CA 1.796 63.170 61.300 0.123 0.000 1.363 117 I CB -0.632 37.441 38.000 0.122 0.000 1.051 117 I HN 0.204 nan 8.210 nan 0.000 0.413 118 Y N 1.786 122.134 120.300 0.080 0.000 2.274 118 Y HA -0.278 4.272 4.550 -0.000 0.000 0.290 118 Y C 2.906 178.876 175.900 0.116 0.000 1.145 118 Y CA 1.953 60.062 58.100 0.015 0.000 1.203 118 Y CB -0.421 37.920 38.460 -0.197 0.000 0.984 118 Y HN 0.320 nan 8.280 nan 0.000 0.533 119 T N -4.269 110.481 114.554 0.328 0.000 3.035 119 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 119 T C 1.498 176.341 174.700 0.238 0.000 1.109 119 T CA 1.043 63.332 62.100 0.315 0.000 1.119 119 T CB -0.629 68.560 68.868 0.535 0.000 0.900 119 T HN 0.424 nan 8.240 nan 0.000 0.503 120 W N 2.125 123.451 121.300 0.044 0.000 2.576 120 W HA 0.149 4.809 4.660 -0.000 0.000 0.275 120 W C 2.901 179.398 176.519 -0.037 0.000 1.241 120 W CA 1.073 58.425 57.345 0.013 0.000 1.328 120 W CB -0.207 29.160 29.460 -0.155 0.000 1.092 120 W HN 0.432 nan 8.180 nan 0.000 0.586 121 T N -3.329 111.288 114.554 0.105 0.000 3.010 121 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 121 T C 1.613 176.209 174.700 -0.173 0.000 1.047 121 T CA 0.795 62.882 62.100 -0.021 0.000 1.140 121 T CB 0.092 68.934 68.868 -0.044 0.000 0.885 121 T HN -0.204 nan 8.240 nan 0.000 0.464 122 K N 0.178 120.349 120.400 -0.381 0.000 2.585 122 K HA 0.301 4.621 4.320 -0.000 0.000 0.198 122 K C 0.011 176.414 176.600 -0.328 0.000 1.403 122 K CA 0.142 56.129 56.287 -0.499 0.000 1.021 122 K CB 0.394 32.252 32.500 -1.070 0.000 1.558 122 K HN 0.237 nan 8.250 nan 0.000 0.524 123 N N 1.297 119.828 118.700 -0.282 0.000 2.607 123 N HA 0.097 4.837 4.740 -0.000 0.000 0.271 123 N C 0.309 175.881 175.510 0.103 0.000 1.142 123 N CA 0.081 53.135 53.050 0.006 0.000 0.810 123 N CB 1.510 40.139 38.487 0.237 0.000 1.306 123 N HN -0.166 nan 8.380 nan 0.000 0.536 124 R N 2.865 123.362 120.500 -0.006 0.000 2.159 124 R HA 0.097 4.437 4.340 -0.000 0.000 0.237 124 R C 1.038 177.293 176.300 -0.075 0.000 1.131 124 R CA 1.638 57.675 56.100 -0.105 0.000 0.982 124 R CB 0.026 30.177 30.300 -0.247 0.000 0.868 124 R HN 0.524 nan 8.270 nan 0.000 0.453 125 M N -0.523 119.090 119.600 0.021 0.000 2.419 125 M HA 0.079 4.559 4.480 -0.000 0.000 0.252 125 M C -0.362 175.966 176.300 0.047 0.000 1.143 125 M CA -0.337 54.956 55.300 -0.012 0.000 0.985 125 M CB -0.525 32.076 32.600 0.002 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 1.856 123.181 121.300 0.042 0.000 2.158 126 W HA -0.006 4.654 4.660 -0.000 0.000 0.339 126 W C 1.025 177.575 176.519 0.052 0.000 1.294 126 W CA 0.756 58.159 57.345 0.097 0.000 1.231 126 W CB 0.767 30.384 29.460 0.262 0.000 1.143 126 W HN 0.321 nan 8.180 nan 0.000 0.571 127 R N 2.599 122.669 120.500 -0.716 0.000 2.302 127 R HA 0.099 4.438 4.340 -0.000 0.000 0.187 127 R C 0.457 176.629 176.300 -0.214 0.000 0.904 127 R CA 0.129 55.991 56.100 -0.396 0.000 1.105 127 R CB 0.206 30.206 30.300 -0.500 0.000 1.239 127 R HN 0.311 nan 8.270 nan 0.000 0.620 128 K N 1.042 121.125 120.400 -0.529 0.000 2.318 128 K HA 0.126 4.445 4.320 -0.000 0.000 0.243 128 K C 0.359 177.159 176.600 0.332 0.000 1.047 128 K CA 0.181 56.445 56.287 -0.038 0.000 0.937 128 K CB 0.605 33.050 32.500 -0.092 0.000 1.225 128 K HN 0.178 nan 8.250 nan 0.000 0.506 129 T N -0.852 113.853 114.554 0.252 0.000 2.652 129 T HA 0.090 4.440 4.350 -0.000 0.000 0.345 129 T C 0.791 175.640 174.700 0.250 0.000 1.051 129 T CA -0.213 62.014 62.100 0.211 0.000 1.021 129 T CB 0.376 69.287 68.868 0.073 0.000 1.141 129 T HN 0.388 nan 8.240 nan 0.000 0.518 130 R N 0.283 120.793 120.500 0.016 0.000 2.629 130 R HA 0.256 4.596 4.340 -0.000 0.000 0.408 130 R C 0.480 176.503 176.300 -0.462 0.000 1.057 130 R CA -0.219 55.775 56.100 -0.176 0.000 1.119 130 R CB -0.087 30.086 30.300 -0.211 0.000 1.403 130 R HN 0.855 nan 8.270 nan 0.000 0.576 131 S N 0.447 115.776 115.700 -0.619 0.000 2.585 131 S HA 0.193 4.662 4.470 -0.000 0.000 0.273 131 S C 0.745 174.879 174.600 -0.776 0.000 1.339 131 S CA -0.442 56.930 58.200 -1.381 0.000 1.028 131 S CB 1.165 63.910 63.200 -0.758 0.000 0.906 131 S HN 0.258 nan 8.310 nan 0.000 0.528 132 T N 0.736 114.830 114.554 -0.766 0.000 2.868 132 T HA 0.391 4.741 4.350 -0.000 0.000 0.292 132 T C -0.377 174.255 174.700 -0.113 0.000 1.028 132 T CA -0.907 61.048 62.100 -0.242 0.000 1.059 132 T CB 0.080 68.923 68.868 -0.040 0.000 0.991 132 T HN 0.693 nan 8.240 nan 0.000 0.531 133 N N 0.462 119.131 118.700 -0.052 0.000 2.314 133 N HA 0.497 5.237 4.740 -0.000 0.000 0.294 133 N C -0.587 174.921 175.510 -0.004 0.000 1.029 133 N CA -0.582 52.461 53.050 -0.012 0.000 0.845 133 N CB 2.090 40.550 38.487 -0.046 0.000 1.321 133 N HN 0.982 nan 8.380 nan 0.000 0.481 134 A N 0.442 123.273 122.820 0.019 0.000 2.511 134 A HA 0.461 4.780 4.320 -0.000 0.000 0.242 134 A C 1.311 178.896 177.584 0.002 0.000 1.069 134 A CA 0.860 52.907 52.037 0.018 0.000 0.763 134 A CB -0.475 18.543 19.000 0.029 0.000 1.001 134 A HN 0.979 nan 8.150 nan 0.000 0.498 135 G N 0.831 109.631 108.800 -0.000 0.000 2.155 135 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.257 135 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.257 135 G C 0.379 175.267 174.900 -0.020 0.000 0.983 135 G CA 1.049 46.145 45.100 -0.007 0.000 0.676 135 G HN 1.980 nan 8.290 nan 0.000 0.528 136 T N -2.116 112.422 114.554 -0.027 0.000 2.853 136 T HA 0.589 4.939 4.350 -0.000 0.000 0.311 136 T C 1.415 176.095 174.700 -0.033 0.000 1.307 136 T CA 1.094 63.170 62.100 -0.039 0.000 1.019 136 T CB 1.003 69.829 68.868 -0.071 0.000 1.264 136 T HN 0.781 nan 8.240 nan 0.000 0.497 137 T N -0.588 113.949 114.554 -0.029 0.000 3.067 137 T HA 0.171 4.521 4.350 -0.000 0.000 0.257 137 T C 1.128 175.813 174.700 -0.025 0.000 1.105 137 T CA 0.124 62.212 62.100 -0.021 0.000 1.104 137 T CB -0.680 68.182 68.868 -0.011 0.000 0.925 137 T HN 0.581 nan 8.240 nan 0.000 0.498 138 c N 2.831 121.409 118.600 -0.037 0.000 2.662 138 c HA 0.451 5.021 4.570 -0.000 0.000 0.420 138 c C 0.539 174.613 174.090 -0.026 0.000 1.314 138 c CA -1.044 55.270 56.329 -0.025 0.000 1.963 138 c CB -0.919 41.552 42.510 -0.064 0.000 2.686 138 c HN 0.462 nan 8.230 nan 0.000 0.609 139 I N 2.824 123.420 120.570 0.042 0.000 2.441 139 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 139 I C 0.632 176.857 176.117 0.179 0.000 0.994 139 I CA 0.690 62.010 61.300 0.033 0.000 1.144 139 I CB 0.546 38.502 38.000 -0.073 0.000 1.314 139 I HN 1.035 nan 8.210 nan 0.000 0.445 140 G N 4.320 113.178 108.800 0.098 0.000 2.692 140 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 140 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 140 G C -0.681 174.353 174.900 0.224 0.000 1.243 140 G CA -0.939 44.271 45.100 0.184 0.000 0.782 140 G HN 0.656 nan 8.290 nan 0.000 0.625 141 T N 1.166 115.830 114.554 0.183 0.000 2.887 141 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 141 T C -0.520 174.250 174.700 0.117 0.000 1.021 141 T CA -0.403 61.803 62.100 0.176 0.000 1.000 141 T CB 1.875 70.773 68.868 0.052 0.000 1.034 141 T HN 0.748 nan 8.240 nan 0.000 0.467 142 D N 3.566 124.032 120.400 0.110 0.000 2.344 142 D HA 0.146 4.786 4.640 -0.000 0.000 0.253 142 D C -1.142 175.291 176.300 0.222 0.000 1.255 142 D CA -2.144 51.960 54.000 0.175 0.000 0.894 142 D CB 1.299 42.196 40.800 0.160 0.000 1.067 142 D HN 0.100 nan 8.370 nan 0.000 0.492 143 P HA -0.134 nan 4.420 nan 0.000 0.220 143 P C 0.670 178.271 177.300 0.502 0.000 1.148 143 P CA 0.680 63.916 63.100 0.227 0.000 0.803 143 P CB 0.338 32.043 31.700 0.009 0.000 0.782 144 N N -0.179 118.863 118.700 0.570 0.000 2.346 144 N HA 0.037 4.777 4.740 -0.000 0.000 0.225 144 N C 0.713 176.437 175.510 0.358 0.000 1.144 144 N CA 0.018 53.375 53.050 0.512 0.000 0.837 144 N CB -0.252 38.434 38.487 0.332 0.000 1.069 144 N HN 0.003 nan 8.380 nan 0.000 0.487 145 R N -1.138 119.557 120.500 0.325 0.000 2.549 145 R HA 0.203 4.543 4.340 -0.000 0.000 0.399 145 R C 0.284 176.753 176.300 0.281 0.000 0.964 145 R CA -0.102 56.130 56.100 0.221 0.000 1.173 145 R CB 0.038 30.397 30.300 0.098 0.000 1.535 145 R HN 0.161 nan 8.270 nan 0.000 0.551 146 N N 0.250 119.142 118.700 0.320 0.000 2.203 146 N HA 0.127 4.867 4.740 -0.000 0.000 0.207 146 N C -0.640 174.831 175.510 -0.065 0.000 1.130 146 N CA -0.008 53.152 53.050 0.183 0.000 0.861 146 N CB 0.506 38.990 38.487 -0.005 0.000 1.005 146 N HN -0.085 nan 8.380 nan 0.000 0.507 147 F N 0.589 120.555 119.950 0.028 0.000 2.457 147 F HA 0.204 4.731 4.527 -0.000 0.000 0.330 147 F C 0.875 176.614 175.800 -0.102 0.000 1.069 147 F CA -0.872 56.998 58.000 -0.216 0.000 1.009 147 F CB 0.791 39.601 39.000 -0.315 0.000 1.276 147 F HN -0.140 nan 8.300 nan 0.000 0.492 148 D N 1.688 122.065 120.400 -0.039 0.000 2.688 148 D HA 0.379 5.019 4.640 -0.000 0.000 0.228 148 D C -0.942 175.528 176.300 0.284 0.000 1.116 148 D CA 0.219 54.280 54.000 0.102 0.000 1.023 148 D CB -0.427 40.433 40.800 0.100 0.000 1.100 148 D HN 0.536 nan 8.370 nan 0.000 0.487 149 A N 1.425 124.343 122.820 0.163 0.000 2.702 149 A HA 0.591 4.911 4.320 -0.000 0.000 0.305 149 A C 0.933 178.179 177.584 -0.563 0.000 1.213 149 A CA -0.354 51.612 52.037 -0.118 0.000 0.745 149 A CB 0.448 19.510 19.000 0.102 0.000 1.161 149 A HN 0.490 nan 8.150 nan 0.000 0.445 150 G N 0.987 109.417 108.800 -0.616 0.000 2.366 150 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.299 150 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.299 150 G C 0.215 175.046 174.900 -0.115 0.000 1.020 150 G CA 0.618 45.453 45.100 -0.441 0.000 1.026 150 G HN 1.626 nan 8.290 nan 0.000 0.512 151 W N -0.487 120.714 121.300 -0.166 0.000 2.347 151 W HA 0.322 4.982 4.660 -0.000 0.000 0.333 151 W C 1.263 177.741 176.519 -0.069 0.000 1.383 151 W CA 0.526 57.812 57.345 -0.098 0.000 1.283 151 W CB -0.035 29.374 29.460 -0.086 0.000 1.253 151 W HN 0.972 nan 8.180 nan 0.000 0.563 152 c N 5.228 123.389 118.600 -0.731 0.000 4.356 152 c HA -0.290 4.279 4.570 -0.000 0.000 0.296 152 c C 1.958 175.813 174.090 -0.392 0.000 1.424 152 c CA 1.931 57.778 56.329 -0.804 0.000 2.000 152 c CB -2.552 39.043 42.510 -1.525 0.000 1.262 152 c HN 0.930 nan 8.230 nan 0.000 0.789 153 T N -4.146 110.283 114.554 -0.208 0.000 3.037 153 T HA 0.356 4.706 4.350 -0.000 0.000 0.251 153 T C 0.495 175.150 174.700 -0.076 0.000 1.079 153 T CA 1.134 63.171 62.100 -0.106 0.000 1.067 153 T CB 0.566 69.413 68.868 -0.035 0.000 0.948 153 T HN 0.948 nan 8.240 nan 0.000 0.496 154 T N -0.985 113.522 114.554 -0.078 0.000 2.957 154 T HA 0.472 4.822 4.350 -0.000 0.000 0.336 154 T C 0.594 175.257 174.700 -0.061 0.000 1.462 154 T CA 0.428 62.491 62.100 -0.061 0.000 1.073 154 T CB 0.877 69.720 68.868 -0.040 0.000 1.319 154 T HN 0.857 nan 8.240 nan 0.000 0.485 155 G N 1.468 110.225 108.800 -0.072 0.000 2.180 155 G HA2 0.119 4.079 3.960 -0.000 0.000 0.263 155 G HA3 0.119 4.079 3.960 -0.000 0.000 0.263 155 G C 0.237 175.094 174.900 -0.072 0.000 0.989 155 G CA 0.448 45.501 45.100 -0.079 0.000 0.692 155 G HN 1.514 nan 8.290 nan 0.000 0.526 156 A N -0.966 121.798 122.820 -0.094 0.000 2.393 156 A HA 0.870 5.190 4.320 -0.000 0.000 0.306 156 A C 0.031 177.548 177.584 -0.111 0.000 1.050 156 A CA 0.635 52.609 52.037 -0.106 0.000 0.724 156 A CB 1.678 20.576 19.000 -0.170 0.000 1.248 156 A HN 1.361 nan 8.150 nan 0.000 0.424 157 S N -0.081 115.585 115.700 -0.057 0.000 2.610 157 S HA 0.473 4.942 4.470 -0.000 0.000 0.273 157 S C 1.284 175.910 174.600 0.043 0.000 1.274 157 S CA 0.347 58.540 58.200 -0.013 0.000 1.023 157 S CB 0.666 63.879 63.200 0.022 0.000 0.962 157 S HN 1.234 nan 8.310 nan 0.000 0.523 158 T N -0.128 114.452 114.554 0.044 0.000 3.086 158 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 158 T C 0.023 174.824 174.700 0.168 0.000 1.074 158 T CA -0.274 61.898 62.100 0.119 0.000 0.988 158 T CB -0.120 68.762 68.868 0.022 0.000 0.988 158 T HN 0.468 nan 8.240 nan 0.000 0.530 159 D N 2.092 122.531 120.400 0.064 0.000 2.280 159 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 159 D C -1.974 174.094 176.300 -0.388 0.000 1.082 159 D CA -2.632 51.292 54.000 -0.126 0.000 0.834 159 D CB 2.220 42.972 40.800 -0.080 0.000 1.100 159 D HN -0.079 nan 8.370 nan 0.000 0.486 160 P HA -0.037 nan 4.420 nan 0.000 0.222 160 P C 0.983 178.040 177.300 -0.405 0.000 1.147 160 P CA 0.652 63.087 63.100 -1.109 0.000 0.790 160 P CB 0.235 31.451 31.700 -0.806 0.000 0.780 161 c N -1.506 116.949 118.600 -0.242 0.000 2.562 161 c HA 0.119 4.688 4.570 -0.000 0.000 0.266 161 c C 0.830 174.872 174.090 -0.081 0.000 1.382 161 c CA -0.089 56.172 56.329 -0.113 0.000 1.742 161 c CB -1.401 41.060 42.510 -0.081 0.000 1.812 161 c HN 0.205 nan 8.230 nan 0.000 0.559 162 D N 0.767 121.118 120.400 -0.082 0.000 2.294 162 D HA 0.133 4.773 4.640 -0.000 0.000 0.250 162 D C 0.940 177.209 176.300 -0.052 0.000 1.058 162 D CA -0.256 53.712 54.000 -0.053 0.000 0.950 162 D CB 0.546 41.328 40.800 -0.030 0.000 1.158 162 D HN 0.201 nan 8.370 nan 0.000 0.453 163 E N -0.289 119.856 120.200 -0.092 0.000 2.427 163 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 163 E C 0.933 177.481 176.600 -0.087 0.000 1.028 163 E CA 0.685 56.992 56.400 -0.155 0.000 0.864 163 E CB 0.074 29.656 29.700 -0.198 0.000 0.813 163 E HN 0.492 nan 8.360 nan 0.000 0.514 164 T N -2.256 112.284 114.554 -0.023 0.000 3.174 164 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 164 T C 0.348 175.085 174.700 0.060 0.000 1.017 164 T CA -0.663 61.445 62.100 0.013 0.000 0.899 164 T CB -0.615 68.245 68.868 -0.013 0.000 1.077 164 T HN -0.047 nan 8.240 nan 0.000 0.552 165 Y N 2.583 122.854 120.300 -0.049 0.000 2.881 165 Y HA 0.112 4.662 4.550 -0.000 0.000 0.335 165 Y C 1.582 177.482 175.900 0.001 0.000 1.263 165 Y CA -1.279 56.800 58.100 -0.035 0.000 1.572 165 Y CB 0.212 38.658 38.460 -0.023 0.000 1.237 165 Y HN 0.527 nan 8.280 nan 0.000 0.568 166 c N 4.239 122.567 118.600 -0.452 0.000 2.618 166 c HA 0.654 5.224 4.570 -0.000 0.000 0.264 166 c C 1.089 174.963 174.090 -0.360 0.000 1.334 166 c CA 0.076 56.178 56.329 -0.379 0.000 1.731 166 c CB -1.507 40.666 42.510 -0.563 0.000 1.852 166 c HN 1.455 nan 8.230 nan 0.000 0.566 167 G N 0.878 108.933 108.800 -1.241 0.000 2.661 167 G HA2 0.007 3.966 3.960 -0.000 0.000 0.685 167 G HA3 0.007 3.966 3.960 -0.000 0.000 0.685 167 G C 0.462 175.285 174.900 -0.129 0.000 1.298 167 G CA 0.295 44.959 45.100 -0.726 0.000 0.855 167 G HN 1.201 nan 8.290 nan 0.000 0.560 168 S N -0.606 115.131 115.700 0.061 0.000 2.453 168 S HA 0.567 5.036 4.470 -0.000 0.000 0.231 168 S C 1.153 175.798 174.600 0.076 0.000 1.005 168 S CA 1.866 60.159 58.200 0.155 0.000 0.949 168 S CB 0.058 63.321 63.200 0.105 0.000 0.774 168 S HN 2.528 nan 8.310 nan 0.000 0.510 169 A N 0.043 122.785 122.820 -0.130 0.000 2.515 169 A HA 0.749 5.069 4.320 -0.000 0.000 0.292 169 A C -0.674 176.334 177.584 -0.960 0.000 1.065 169 A CA -0.579 51.025 52.037 -0.722 0.000 0.641 169 A CB -0.064 18.648 19.000 -0.481 0.000 1.306 169 A HN 1.074 nan 8.150 nan 0.000 0.441 170 A N 0.180 122.102 122.820 -1.497 0.000 2.546 170 A HA 0.485 4.804 4.320 -0.000 0.000 0.243 170 A C 0.623 177.831 177.584 -0.627 0.000 1.063 170 A CA 1.184 52.590 52.037 -1.053 0.000 0.757 170 A CB -0.851 17.614 19.000 -0.892 0.000 0.991 170 A HN 1.464 nan 8.150 nan 0.000 0.503 171 E N 0.982 120.837 120.200 -0.575 0.000 2.791 171 E HA -0.248 4.101 4.350 -0.000 0.000 0.271 171 E C 1.119 177.514 176.600 -0.342 0.000 1.044 171 E CA 0.730 56.817 56.400 -0.522 0.000 0.814 171 E CB -2.143 27.252 29.700 -0.509 0.000 1.400 171 E HN 1.074 nan 8.360 nan 0.000 0.423 172 S N -0.667 114.861 115.700 -0.287 0.000 2.447 172 S HA -0.094 4.375 4.470 -0.000 0.000 0.233 172 S C 0.798 175.326 174.600 -0.121 0.000 1.006 172 S CA 0.522 58.616 58.200 -0.177 0.000 0.957 172 S CB 0.258 63.380 63.200 -0.130 0.000 0.773 172 S HN 0.182 nan 8.310 nan 0.000 0.507 173 E N 1.629 121.741 120.200 -0.148 0.000 2.283 173 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 173 E C 0.496 177.035 176.600 -0.102 0.000 1.027 173 E CA -0.273 56.070 56.400 -0.094 0.000 0.843 173 E CB 1.051 30.692 29.700 -0.098 0.000 1.062 173 E HN 0.338 nan 8.360 nan 0.000 0.401 174 K N 1.744 122.124 120.400 -0.033 0.000 2.103 174 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 174 K C 1.394 177.954 176.600 -0.068 0.000 1.048 174 K CA 1.489 57.753 56.287 -0.038 0.000 0.930 174 K CB 0.164 32.668 32.500 0.007 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.444 175 E N -0.301 119.856 120.200 -0.072 0.000 2.046 175 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 175 E C 2.100 178.631 176.600 -0.114 0.000 0.982 175 E CA 1.839 58.186 56.400 -0.089 0.000 0.800 175 E CB -0.334 29.304 29.700 -0.103 0.000 0.756 175 E HN 0.427 nan 8.360 nan 0.000 0.449 176 T N -0.661 113.778 114.554 -0.191 0.000 2.915 176 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 176 T C 1.793 176.255 174.700 -0.397 0.000 1.071 176 T CA 1.037 62.944 62.100 -0.322 0.000 1.132 176 T CB -0.029 68.451 68.868 -0.648 0.000 0.878 176 T HN -0.033 nan 8.240 nan 0.000 0.479 177 K N 1.427 121.651 120.400 -0.293 0.000 2.155 177 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 177 K C 2.470 179.004 176.600 -0.110 0.000 1.052 177 K CA 1.032 57.180 56.287 -0.232 0.000 0.948 177 K CB -0.499 31.892 32.500 -0.182 0.000 0.728 177 K HN 0.424 nan 8.250 nan 0.000 0.448 178 A N 1.509 124.292 122.820 -0.062 0.000 1.968 178 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 178 A C 2.088 179.712 177.584 0.067 0.000 1.169 178 A CA 0.697 52.737 52.037 0.004 0.000 0.638 178 A CB -0.352 18.646 19.000 -0.003 0.000 0.812 178 A HN 0.384 nan 8.150 nan 0.000 0.446 179 L N -0.878 120.386 121.223 0.070 0.000 2.072 179 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 179 L C 2.695 179.651 176.870 0.144 0.000 1.079 179 L CA 1.320 56.248 54.840 0.146 0.000 0.752 179 L CB -0.278 41.922 42.059 0.236 0.000 0.906 179 L HN 0.344 nan 8.230 nan 0.000 0.436 180 A N -0.635 122.236 122.820 0.085 0.000 1.969 180 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 180 A C 1.817 179.468 177.584 0.111 0.000 1.169 180 A CA 1.744 53.827 52.037 0.075 0.000 0.635 180 A CB -0.566 18.320 19.000 -0.189 0.000 0.810 180 A HN 0.467 nan 8.150 nan 0.000 0.445 181 D N -1.291 119.147 120.400 0.064 0.000 2.144 181 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 181 D C 1.507 177.858 176.300 0.086 0.000 0.978 181 D CA 1.001 55.037 54.000 0.061 0.000 0.833 181 D CB -0.285 40.541 40.800 0.044 0.000 0.961 181 D HN 0.490 nan 8.370 nan 0.000 0.470 182 F N 0.638 120.580 119.950 -0.013 0.000 2.187 182 F HA 0.060 4.587 4.527 -0.000 0.000 0.295 182 F C 2.088 177.845 175.800 -0.073 0.000 1.091 182 F CA 0.805 58.782 58.000 -0.039 0.000 1.308 182 F CB 0.031 39.015 39.000 -0.026 0.000 1.030 182 F HN -0.141 nan 8.300 nan 0.000 0.487 183 I N -0.042 120.562 120.570 0.056 0.000 2.353 183 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 183 I C 2.263 178.354 176.117 -0.045 0.000 1.119 183 I CA 0.975 62.255 61.300 -0.035 0.000 1.417 183 I CB -0.415 37.605 38.000 0.032 0.000 1.078 183 I HN 0.067 nan 8.210 nan 0.000 0.421 184 R N 0.366 120.889 120.500 0.039 0.000 2.189 184 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 184 R C 1.849 178.108 176.300 -0.070 0.000 1.092 184 R CA 0.828 56.933 56.100 0.008 0.000 0.989 184 R CB -0.315 30.033 30.300 0.081 0.000 0.876 184 R HN 0.441 nan 8.270 nan 0.000 0.457 185 N N 0.530 119.150 118.700 -0.133 0.000 2.424 185 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 185 N C -0.427 174.940 175.510 -0.238 0.000 1.060 185 N CA 0.323 53.269 53.050 -0.174 0.000 0.901 185 N CB 0.401 38.772 38.487 -0.194 0.000 0.979 185 N HN 0.182 nan 8.380 nan 0.000 0.451 186 N N 0.631 119.147 118.700 -0.306 0.000 2.623 186 N HA 0.025 4.765 4.740 -0.000 0.000 0.256 186 N C 0.411 175.847 175.510 -0.122 0.000 1.045 186 N CA 0.083 52.982 53.050 -0.251 0.000 0.863 186 N CB 1.672 39.894 38.487 -0.441 0.000 1.182 186 N HN 0.044 nan 8.380 nan 0.000 0.523 187 S N 0.633 116.313 115.700 -0.034 0.000 2.474 187 S HA -0.361 4.109 4.470 -0.000 0.000 0.267 187 S C 1.549 176.159 174.600 0.016 0.000 1.360 187 S CA 2.236 60.429 58.200 -0.012 0.000 1.530 187 S CB -1.339 61.855 63.200 -0.011 0.000 2.034 187 S HN 0.671 nan 8.310 nan 0.000 0.755 188 S N 1.085 116.805 115.700 0.034 0.000 2.499 188 S HA 0.438 4.908 4.470 -0.000 0.000 0.225 188 S C 0.703 175.359 174.600 0.095 0.000 1.050 188 S CA 0.019 58.264 58.200 0.074 0.000 0.928 188 S CB -0.364 62.903 63.200 0.111 0.000 0.803 188 S HN 0.649 nan 8.310 nan 0.000 0.506 189 I N 2.651 123.279 120.570 0.096 0.000 2.556 189 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 189 I C 0.878 177.061 176.117 0.111 0.000 1.114 189 I CA -0.274 61.103 61.300 0.129 0.000 1.418 189 I CB 0.870 38.961 38.000 0.151 0.000 1.394 189 I HN 0.174 nan 8.210 nan 0.000 0.552 190 K N 4.642 125.120 120.400 0.130 0.000 2.464 190 K HA 0.432 4.752 4.320 -0.000 0.000 0.206 190 K C -0.083 176.671 176.600 0.257 0.000 1.186 190 K CA 0.122 56.509 56.287 0.167 0.000 0.990 190 K CB 1.160 33.737 32.500 0.129 0.000 1.003 190 K HN 0.620 nan 8.250 nan 0.000 0.562 191 A N 0.729 123.680 122.820 0.218 0.000 2.475 191 A HA 0.657 4.977 4.320 -0.000 0.000 0.301 191 A C -2.008 175.767 177.584 0.317 0.000 1.059 191 A CA -0.593 51.622 52.037 0.297 0.000 0.710 191 A CB 1.344 20.487 19.000 0.239 0.000 1.288 191 A HN 0.143 nan 8.150 nan 0.000 0.408 192 Y N 1.631 122.065 120.300 0.223 0.000 2.338 192 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 192 Y C -1.780 174.291 175.900 0.286 0.000 0.968 192 Y CA -1.062 57.176 58.100 0.230 0.000 1.123 192 Y CB 1.460 40.012 38.460 0.154 0.000 1.165 192 Y HN 0.492 nan 8.280 nan 0.000 0.452 193 L N 5.887 126.962 121.223 -0.247 0.000 2.372 193 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 193 L C -0.424 176.276 176.870 -0.283 0.000 0.988 193 L CA -0.348 54.452 54.840 -0.067 0.000 0.833 193 L CB 2.043 44.135 42.059 0.056 0.000 1.236 193 L HN 0.609 nan 8.230 nan 0.000 0.410 194 T N 4.318 118.791 114.554 -0.134 0.000 2.792 194 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 194 T C -0.197 174.591 174.700 0.146 0.000 0.990 194 T CA -0.341 61.719 62.100 -0.067 0.000 0.960 194 T CB 1.100 69.894 68.868 -0.125 0.000 0.939 194 T HN 0.137 nan 8.240 nan 0.000 0.439 195 I N 4.526 125.166 120.570 0.117 0.000 2.315 195 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 195 I C 0.680 176.928 176.117 0.218 0.000 1.006 195 I CA -0.409 60.993 61.300 0.170 0.000 1.265 195 I CB 0.505 38.548 38.000 0.073 0.000 1.387 195 I HN 0.627 nan 8.210 nan 0.000 0.475 196 H N 3.561 122.736 119.070 0.176 0.000 2.896 196 H HA 0.708 5.264 4.556 -0.000 0.000 0.318 196 H C -0.272 175.225 175.328 0.281 0.000 1.409 196 H CA -0.622 55.565 56.048 0.233 0.000 1.328 196 H CB 2.528 32.422 29.762 0.219 0.000 1.940 196 H HN 0.638 nan 8.280 nan 0.000 0.665 197 S N -0.187 115.812 115.700 0.499 0.000 2.570 197 S HA 0.462 4.931 4.470 -0.000 0.000 0.270 197 S C -1.468 173.413 174.600 0.469 0.000 1.149 197 S CA -0.898 57.559 58.200 0.428 0.000 0.837 197 S CB 1.735 65.199 63.200 0.439 0.000 1.124 197 S HN 0.638 nan 8.310 nan 0.000 0.465 198 Y N -1.286 119.046 120.300 0.054 0.000 2.753 198 Y HA 0.939 5.488 4.550 -0.000 0.000 0.324 198 Y C 0.813 176.661 175.900 -0.086 0.000 1.147 198 Y CA -0.870 57.209 58.100 -0.034 0.000 1.173 198 Y CB 0.984 39.353 38.460 -0.151 0.000 1.361 198 Y HN 0.776 nan 8.280 nan 0.000 0.545 199 S N -2.079 113.604 115.700 -0.028 0.000 4.424 199 S HA -0.120 4.349 4.470 -0.000 0.000 0.062 199 S C -0.472 173.983 174.600 -0.242 0.000 0.840 199 S CA 0.079 58.185 58.200 -0.157 0.000 1.089 199 S CB -0.895 62.149 63.200 -0.260 0.000 0.540 199 S HN 0.770 nan 8.310 nan 0.000 0.778 200 Q N 0.679 120.244 119.800 -0.392 0.000 2.457 200 Q HA -0.190 4.150 4.340 -0.000 0.000 0.333 200 Q C -0.360 174.894 176.000 -1.242 0.000 1.448 200 Q CA 1.452 56.581 55.803 -1.124 0.000 0.891 200 Q CB -1.360 26.976 28.738 -0.671 0.000 1.142 200 Q HN 0.802 nan 8.270 nan 0.000 0.375 201 M N -2.507 116.654 119.600 -0.731 0.000 2.578 201 M HA 0.696 5.176 4.480 -0.000 0.000 0.276 201 M C -1.494 174.825 176.300 0.032 0.000 1.245 201 M CA -1.340 53.838 55.300 -0.203 0.000 0.871 201 M CB 1.743 34.246 32.600 -0.162 0.000 1.722 201 M HN -0.072 nan 8.290 nan 0.000 0.473 202 I N 3.373 123.984 120.570 0.068 0.000 2.378 202 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 202 I C -0.679 175.436 176.117 -0.004 0.000 0.992 202 I CA -0.860 60.375 61.300 -0.108 0.000 1.154 202 I CB 1.399 39.264 38.000 -0.225 0.000 1.315 202 I HN 0.735 nan 8.210 nan 0.000 0.448 203 L N 7.257 128.462 121.223 -0.030 0.000 2.334 203 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 203 L C -0.663 176.259 176.870 0.087 0.000 1.014 203 L CA -0.940 53.881 54.840 -0.031 0.000 0.815 203 L CB 1.668 43.655 42.059 -0.121 0.000 1.268 203 L HN 0.543 nan 8.230 nan 0.000 0.428 204 Y N 0.769 121.033 120.300 -0.061 0.000 2.634 204 Y HA 0.776 5.326 4.550 -0.000 0.000 0.340 204 Y C -2.870 172.845 175.900 -0.309 0.000 1.058 204 Y CA -3.404 54.568 58.100 -0.214 0.000 1.081 204 Y CB 0.336 38.664 38.460 -0.221 0.000 1.295 204 Y HN 0.286 nan 8.280 nan 0.000 0.487 205 P HA 0.060 nan 4.420 nan 0.000 0.269 205 P C -1.405 175.549 177.300 -0.578 0.000 1.217 205 P CA 0.529 63.235 63.100 -0.657 0.000 0.783 205 P CB 0.273 31.221 31.700 -1.254 0.000 0.898 206 Y N -0.544 119.565 120.300 -0.319 0.000 2.534 206 Y HA 0.341 4.891 4.550 -0.000 0.000 0.329 206 Y C 1.687 177.413 175.900 -0.290 0.000 1.154 206 Y CA 0.151 58.062 58.100 -0.316 0.000 1.192 206 Y CB 1.534 39.717 38.460 -0.462 0.000 1.275 206 Y HN 0.239 nan 8.280 nan 0.000 0.491 207 S N -0.665 115.021 115.700 -0.024 0.000 2.539 207 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 207 S C 1.158 175.741 174.600 -0.028 0.000 1.054 207 S CA -0.065 58.106 58.200 -0.047 0.000 0.910 207 S CB -0.024 63.178 63.200 0.002 0.000 0.818 207 S HN 0.760 nan 8.310 nan 0.000 0.490 208 Y N 1.836 122.140 120.300 0.006 0.000 2.529 208 Y HA 0.564 5.114 4.550 -0.000 0.000 0.290 208 Y C 0.158 175.981 175.900 -0.127 0.000 1.177 208 Y CA -0.230 57.844 58.100 -0.043 0.000 1.305 208 Y CB -0.180 38.291 38.460 0.020 0.000 1.047 208 Y HN 0.080 nan 8.280 nan 0.000 0.522 209 D N -2.064 118.066 120.400 -0.449 0.000 2.623 209 D HA 0.200 4.840 4.640 -0.000 0.000 0.241 209 D C -0.755 175.317 176.300 -0.381 0.000 1.241 209 D CA -0.800 52.945 54.000 -0.424 0.000 0.788 209 D CB 0.478 41.009 40.800 -0.448 0.000 1.413 209 D HN -0.014 nan 8.370 nan 0.000 0.429 210 Y N 0.524 120.753 120.300 -0.118 0.000 2.529 210 Y HA 0.112 4.662 4.550 -0.000 0.000 0.290 210 Y C 1.215 177.069 175.900 -0.076 0.000 1.177 210 Y CA 0.018 58.069 58.100 -0.082 0.000 1.305 210 Y CB 0.248 38.675 38.460 -0.054 0.000 1.047 210 Y HN 0.057 nan 8.280 nan 0.000 0.522 211 K N 1.423 121.810 120.400 -0.021 0.000 2.355 211 K HA 0.184 4.503 4.320 -0.000 0.000 0.270 211 K C -0.785 175.883 176.600 0.114 0.000 1.003 211 K CA -0.103 56.168 56.287 -0.026 0.000 0.957 211 K CB 0.398 32.776 32.500 -0.202 0.000 0.939 211 K HN 0.181 nan 8.250 nan 0.000 0.482 212 L N 5.050 126.363 121.223 0.151 0.000 2.325 212 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 212 L C -2.027 174.998 176.870 0.258 0.000 1.023 212 L CA -2.589 52.367 54.840 0.193 0.000 0.811 212 L CB 1.557 43.689 42.059 0.123 0.000 1.249 212 L HN 0.642 nan 8.230 nan 0.000 0.431 213 P HA -0.032 nan 4.420 nan 0.000 0.270 213 P C 0.440 177.829 177.300 0.148 0.000 1.223 213 P CA -0.225 62.913 63.100 0.064 0.000 0.785 213 P CB 0.659 31.976 31.700 -0.637 0.000 0.923 214 E N 2.381 122.733 120.200 0.255 0.000 2.058 214 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 214 E C 0.473 177.129 176.600 0.093 0.000 0.997 214 E CA 1.662 58.155 56.400 0.156 0.000 0.801 214 E CB -0.419 29.362 29.700 0.136 0.000 0.746 214 E HN 0.644 nan 8.360 nan 0.000 0.450 215 N N 0.113 118.864 118.700 0.086 0.000 2.575 215 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 215 N C 0.674 176.152 175.510 -0.054 0.000 1.202 215 N CA 0.275 53.335 53.050 0.016 0.000 0.945 215 N CB -0.407 38.077 38.487 -0.006 0.000 1.247 215 N HN 0.184 nan 8.380 nan 0.000 0.510 216 N N 0.410 119.087 118.700 -0.037 0.000 2.223 216 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 216 N C 1.742 177.202 175.510 -0.082 0.000 1.016 216 N CA 1.025 54.032 53.050 -0.073 0.000 0.863 216 N CB -0.031 38.486 38.487 0.050 0.000 0.983 216 N HN 0.344 nan 8.380 nan 0.000 0.429 217 A N 0.469 123.277 122.820 -0.021 0.000 2.014 217 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 217 A C 2.127 179.706 177.584 -0.008 0.000 1.163 217 A CA 1.215 53.252 52.037 -0.000 0.000 0.652 217 A CB -0.553 18.464 19.000 0.028 0.000 0.808 217 A HN 0.536 nan 8.150 nan 0.000 0.449 218 E N -0.365 119.830 120.200 -0.008 0.000 2.250 218 E HA 0.033 4.382 4.350 -0.000 0.000 0.192 218 E C 1.639 178.217 176.600 -0.036 0.000 0.986 218 E CA 0.297 56.721 56.400 0.040 0.000 0.849 218 E CB -0.044 29.723 29.700 0.113 0.000 0.797 218 E HN 0.622 nan 8.360 nan 0.000 0.482 219 L N 0.893 122.020 121.223 -0.159 0.000 2.307 219 L HA 0.005 4.344 4.340 -0.000 0.000 0.211 219 L C 2.506 179.142 176.870 -0.390 0.000 1.099 219 L CA 0.329 55.010 54.840 -0.265 0.000 0.816 219 L CB -0.408 41.367 42.059 -0.473 0.000 0.952 219 L HN 0.215 nan 8.230 nan 0.000 0.455 220 N N 0.811 119.308 118.700 -0.338 0.000 2.188 220 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 220 N C 1.337 176.750 175.510 -0.161 0.000 1.018 220 N CA 1.099 54.031 53.050 -0.197 0.000 0.858 220 N CB 0.104 38.579 38.487 -0.019 0.000 0.989 220 N HN 0.340 nan 8.380 nan 0.000 0.426 221 N N 1.185 119.809 118.700 -0.126 0.000 2.409 221 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 221 N C 1.728 177.129 175.510 -0.182 0.000 1.032 221 N CA 0.130 53.117 53.050 -0.106 0.000 0.898 221 N CB -0.022 38.455 38.487 -0.018 0.000 0.971 221 N HN 0.355 nan 8.380 nan 0.000 0.441 222 L N 0.400 121.463 121.223 -0.267 0.000 2.131 222 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 222 L C 2.025 178.655 176.870 -0.401 0.000 1.087 222 L CA 0.624 55.225 54.840 -0.398 0.000 0.767 222 L CB -0.141 41.584 42.059 -0.555 0.000 0.917 222 L HN 0.044 nan 8.230 nan 0.000 0.441 223 A N -0.377 122.184 122.820 -0.431 0.000 2.014 223 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 223 A C 2.302 179.379 177.584 -0.845 0.000 1.163 223 A CA 1.482 53.215 52.037 -0.506 0.000 0.652 223 A CB -0.348 18.485 19.000 -0.279 0.000 0.808 223 A HN 0.396 nan 8.150 nan 0.000 0.449 224 K N -0.375 119.466 120.400 -0.931 0.000 2.288 224 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 224 K C 1.763 178.150 176.600 -0.355 0.000 1.048 224 K CA 0.946 56.706 56.287 -0.880 0.000 0.956 224 K CB -0.164 32.078 32.500 -0.431 0.000 0.746 224 K HN 0.367 nan 8.250 nan 0.000 0.461 225 A N 0.261 122.938 122.820 -0.239 0.000 2.044 225 A HA 0.225 4.544 4.320 -0.000 0.000 0.213 225 A C 2.060 179.581 177.584 -0.105 0.000 1.169 225 A CA 0.822 52.815 52.037 -0.072 0.000 0.724 225 A CB -0.106 18.993 19.000 0.165 0.000 0.840 225 A HN 0.351 nan 8.150 nan 0.000 0.463 226 A N 0.104 122.847 122.820 -0.128 0.000 1.935 226 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 226 A C 2.067 179.549 177.584 -0.170 0.000 1.178 226 A CA 1.530 53.496 52.037 -0.118 0.000 0.640 226 A CB -0.890 18.013 19.000 -0.161 0.000 0.825 226 A HN 1.024 nan 8.150 nan 0.000 0.447 227 V N -2.082 117.723 119.914 -0.183 0.000 3.217 227 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 227 V C 1.830 177.871 176.094 -0.089 0.000 1.135 227 V CA 2.122 64.346 62.300 -0.127 0.000 1.142 227 V CB -0.582 31.252 31.823 0.018 0.000 0.754 227 V HN 0.542 nan 8.190 nan 0.000 0.484 228 K N 0.466 120.800 120.400 -0.110 0.000 2.214 228 K HA -0.016 4.303 4.320 -0.000 0.000 0.201 228 K C 2.180 178.699 176.600 -0.136 0.000 1.049 228 K CA 0.894 57.127 56.287 -0.090 0.000 0.978 228 K CB 0.064 32.518 32.500 -0.077 0.000 0.842 228 K HN 0.369 nan 8.250 nan 0.000 0.474 229 E N 1.516 121.596 120.200 -0.201 0.000 2.077 229 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 229 E C 1.879 178.363 176.600 -0.194 0.000 0.989 229 E CA 1.106 57.351 56.400 -0.257 0.000 0.800 229 E CB -0.295 29.135 29.700 -0.450 0.000 0.746 229 E HN 0.376 nan 8.360 nan 0.000 0.452 230 L N -0.429 120.689 121.223 -0.176 0.000 2.131 230 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 230 L C 2.138 178.916 176.870 -0.153 0.000 1.092 230 L CA 1.560 56.297 54.840 -0.172 0.000 0.759 230 L CB -0.329 41.591 42.059 -0.232 0.000 0.903 230 L HN 0.239 nan 8.230 nan 0.000 0.435 231 A N -0.592 122.154 122.820 -0.123 0.000 2.014 231 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 231 A C 2.318 179.857 177.584 -0.074 0.000 1.163 231 A CA 1.634 53.631 52.037 -0.067 0.000 0.652 231 A CB -1.052 17.930 19.000 -0.030 0.000 0.808 231 A HN 0.629 nan 8.150 nan 0.000 0.449 232 T N -1.539 112.950 114.554 -0.108 0.000 2.737 232 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 232 T C 1.704 176.321 174.700 -0.138 0.000 1.040 232 T CA 1.669 63.704 62.100 -0.108 0.000 1.142 232 T CB -0.439 68.355 68.868 -0.124 0.000 0.861 232 T HN 0.242 nan 8.240 nan 0.000 0.456 233 L N -0.476 120.614 121.223 -0.222 0.000 2.034 233 L HA 0.214 4.554 4.340 -0.000 0.000 0.203 233 L C 1.604 178.205 176.870 -0.448 0.000 1.074 233 L CA 1.534 56.114 54.840 -0.433 0.000 0.748 233 L CB -0.494 41.164 42.059 -0.668 0.000 0.905 233 L HN 0.301 nan 8.230 nan 0.000 0.439 234 Y N -1.017 119.279 120.300 -0.007 0.000 2.527 234 Y HA 0.485 5.035 4.550 -0.000 0.000 0.247 234 Y C 1.723 177.632 175.900 0.014 0.000 1.138 234 Y CA -0.297 57.807 58.100 0.007 0.000 1.228 234 Y CB 0.110 38.577 38.460 0.012 0.000 1.252 234 Y HN 0.225 nan 8.280 nan 0.000 0.531 235 G N 0.079 108.943 108.800 0.106 0.000 2.245 235 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 235 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 235 G C 0.559 175.523 174.900 0.108 0.000 0.985 235 G CA 0.523 45.672 45.100 0.081 0.000 0.625 235 G HN 0.262 nan 8.290 nan 0.000 0.536 236 T N 2.563 117.209 114.554 0.154 0.000 2.777 236 T HA 0.224 4.574 4.350 -0.000 0.000 0.273 236 T C 0.509 175.341 174.700 0.220 0.000 1.016 236 T CA 0.738 62.951 62.100 0.188 0.000 1.156 236 T CB 0.561 69.573 68.868 0.240 0.000 1.019 236 T HN 0.208 nan 8.240 nan 0.000 0.503 237 K N 3.307 123.838 120.400 0.218 0.000 2.248 237 K HA 0.320 4.640 4.320 -0.000 0.000 0.281 237 K C -0.633 176.158 176.600 0.319 0.000 1.054 237 K CA -0.276 56.142 56.287 0.218 0.000 0.903 237 K CB 0.767 33.339 32.500 0.120 0.000 1.077 237 K HN 0.485 nan 8.250 nan 0.000 0.474 238 Y N 0.018 120.351 120.300 0.055 0.000 2.496 238 Y HA 0.313 4.863 4.550 -0.000 0.000 0.331 238 Y C 0.936 176.877 175.900 0.070 0.000 1.140 238 Y CA -0.888 57.243 58.100 0.053 0.000 1.166 238 Y CB 1.588 40.076 38.460 0.046 0.000 1.249 238 Y HN 0.492 nan 8.280 nan 0.000 0.479 239 T N -0.282 114.347 114.554 0.125 0.000 2.856 239 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 239 T C -1.251 173.510 174.700 0.101 0.000 1.008 239 T CA -0.693 61.431 62.100 0.040 0.000 0.997 239 T CB 1.118 69.937 68.868 -0.082 0.000 0.992 239 T HN 0.483 nan 8.240 nan 0.000 0.454 240 Y N -0.316 119.999 120.300 0.025 0.000 2.570 240 Y HA 0.942 5.492 4.550 -0.000 0.000 0.345 240 Y C 0.172 176.110 175.900 0.062 0.000 1.014 240 Y CA -0.935 57.196 58.100 0.052 0.000 1.063 240 Y CB 1.432 39.944 38.460 0.086 0.000 1.272 240 Y HN 1.254 nan 8.280 nan 0.000 0.477 241 G N 0.287 109.211 108.800 0.208 0.000 2.369 241 G HA2 0.290 4.250 3.960 -0.000 0.000 0.293 241 G HA3 0.290 4.250 3.960 -0.000 0.000 0.293 241 G C -3.532 171.069 174.900 -0.498 0.000 1.301 241 G CA -1.373 43.720 45.100 -0.012 0.000 0.913 241 G HN 0.506 nan 8.290 nan 0.000 0.540 242 P HA 0.237 nan 4.420 nan 0.000 0.265 242 P C 1.162 178.255 177.300 -0.344 0.000 1.193 242 P CA 0.807 63.581 63.100 -0.544 0.000 0.765 242 P CB 0.822 32.373 31.700 -0.248 0.000 0.823 243 G N 2.466 111.062 108.800 -0.340 0.000 2.625 243 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.214 243 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.214 243 G C 1.210 176.005 174.900 -0.175 0.000 1.132 243 G CA 0.733 45.688 45.100 -0.241 0.000 0.782 243 G HN 0.562 nan 8.290 nan 0.000 0.538 244 A N -0.588 122.154 122.820 -0.130 0.000 2.095 244 A HA 0.291 4.610 4.320 -0.000 0.000 0.212 244 A C 2.228 179.881 177.584 0.115 0.000 1.162 244 A CA 1.698 53.692 52.037 -0.072 0.000 0.753 244 A CB 0.180 19.030 19.000 -0.249 0.000 0.840 244 A HN 0.193 nan 8.150 nan 0.000 0.468 245 T N -1.267 113.325 114.554 0.062 0.000 3.000 245 T HA 0.032 4.381 4.350 -0.000 0.000 0.248 245 T C 1.730 176.408 174.700 -0.035 0.000 1.034 245 T CA 1.307 63.443 62.100 0.061 0.000 1.060 245 T CB 0.151 69.034 68.868 0.025 0.000 0.983 245 T HN 0.403 nan 8.240 nan 0.000 0.482 246 T N 1.373 115.866 114.554 -0.101 0.000 3.014 246 T HA 0.198 4.548 4.350 -0.000 0.000 0.263 246 T C 1.518 176.122 174.700 -0.161 0.000 1.078 246 T CA 0.643 62.662 62.100 -0.135 0.000 1.135 246 T CB 0.109 68.880 68.868 -0.163 0.000 0.895 246 T HN 0.259 nan 8.240 nan 0.000 0.480 247 I N -0.966 119.477 120.570 -0.211 0.000 3.680 247 I HA 0.331 4.500 4.170 -0.000 0.000 0.261 247 I C -1.561 174.388 176.117 -0.281 0.000 1.121 247 I CA 0.096 61.188 61.300 -0.346 0.000 1.429 247 I CB 1.044 38.684 38.000 -0.600 0.000 1.719 247 I HN 0.240 nan 8.210 nan 0.000 0.413 248 Y N -1.160 119.112 120.300 -0.047 0.000 2.786 248 Y HA 0.574 5.124 4.550 -0.000 0.000 0.365 248 Y C -3.221 172.637 175.900 -0.070 0.000 1.171 248 Y CA -2.672 55.409 58.100 -0.031 0.000 1.214 248 Y CB -0.826 37.618 38.460 -0.027 0.000 1.411 248 Y HN -0.053 nan 8.280 nan 0.000 0.485 249 P HA 0.547 nan 4.420 nan 0.000 0.271 249 P C -0.860 176.493 177.300 0.089 0.000 1.216 249 P CA 0.386 63.468 63.100 -0.031 0.000 0.776 249 P CB 1.462 32.986 31.700 -0.293 0.000 0.881 250 A N 1.706 124.569 122.820 0.072 0.000 2.530 250 A HA 0.629 4.949 4.320 -0.000 0.000 0.297 250 A C -0.801 176.856 177.584 0.122 0.000 1.059 250 A CA -0.530 51.567 52.037 0.100 0.000 0.782 250 A CB 0.935 20.043 19.000 0.179 0.000 1.301 250 A HN 0.577 nan 8.150 nan 0.000 0.394 251 A N 0.617 123.494 122.820 0.095 0.000 2.252 251 A HA 0.813 5.133 4.320 -0.000 0.000 0.305 251 A C 1.434 179.082 177.584 0.107 0.000 1.097 251 A CA 0.281 52.392 52.037 0.123 0.000 0.849 251 A CB 0.256 19.270 19.000 0.024 0.000 1.142 251 A HN 2.871 nan 8.150 nan 0.000 0.499 252 G N -0.869 108.013 108.800 0.136 0.000 2.159 252 G HA2 0.017 3.977 3.960 -0.000 0.000 0.256 252 G HA3 0.017 3.977 3.960 -0.000 0.000 0.256 252 G C 0.856 175.925 174.900 0.280 0.000 0.977 252 G CA 0.675 45.917 45.100 0.238 0.000 0.652 252 G HN 1.873 nan 8.290 nan 0.000 0.531 253 G N -0.050 108.882 108.800 0.220 0.000 2.569 253 G HA2 0.542 4.502 3.960 -0.000 0.000 0.249 253 G HA3 0.542 4.502 3.960 -0.000 0.000 0.249 253 G C 1.229 176.181 174.900 0.087 0.000 1.216 253 G CA 0.902 46.092 45.100 0.149 0.000 0.845 253 G HN 1.277 nan 8.290 nan 0.000 0.568 254 S N -0.199 115.435 115.700 -0.110 0.000 2.436 254 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 254 S C 1.659 176.196 174.600 -0.105 0.000 1.014 254 S CA 1.387 59.380 58.200 -0.344 0.000 0.950 254 S CB -0.090 62.806 63.200 -0.506 0.000 0.784 254 S HN 0.680 nan 8.310 nan 0.000 0.504 255 D N 1.981 122.406 120.400 0.042 0.000 2.123 255 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 255 D C 1.123 177.458 176.300 0.057 0.000 0.976 255 D CA 1.204 55.271 54.000 0.112 0.000 0.831 255 D CB -0.868 39.989 40.800 0.095 0.000 0.974 255 D HN 0.254 nan 8.370 nan 0.000 0.469 256 D N -0.174 120.298 120.400 0.120 0.000 2.117 256 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 256 D C 1.654 178.137 176.300 0.305 0.000 0.982 256 D CA 0.674 54.822 54.000 0.247 0.000 0.828 256 D CB -0.678 40.422 40.800 0.501 0.000 0.967 256 D HN 0.387 nan 8.370 nan 0.000 0.464 257 W N 1.964 123.299 121.300 0.059 0.000 2.381 257 W HA -0.080 4.580 4.660 -0.000 0.000 0.301 257 W C 2.304 178.771 176.519 -0.087 0.000 1.205 257 W CA 2.138 59.489 57.345 0.010 0.000 1.285 257 W CB -0.296 29.153 29.460 -0.019 0.000 1.133 257 W HN -0.045 nan 8.180 nan 0.000 0.521 258 A N -0.378 122.312 122.820 -0.218 0.000 1.877 258 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 258 A C 1.918 179.294 177.584 -0.346 0.000 1.186 258 A CA 1.807 53.539 52.037 -0.507 0.000 0.620 258 A CB -1.729 16.915 19.000 -0.593 0.000 0.822 258 A HN 0.574 nan 8.150 nan 0.000 0.443 259 Y N 0.902 121.041 120.300 -0.269 0.000 2.274 259 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 259 Y C 1.281 177.064 175.900 -0.196 0.000 1.145 259 Y CA 1.907 59.864 58.100 -0.239 0.000 1.203 259 Y CB -0.069 38.222 38.460 -0.280 0.000 0.984 259 Y HN 0.324 nan 8.280 nan 0.000 0.533 260 D N -0.277 120.018 120.400 -0.175 0.000 2.355 260 D HA -0.112 4.528 4.640 -0.000 0.000 0.218 260 D C 1.840 177.935 176.300 -0.342 0.000 1.004 260 D CA 0.874 54.767 54.000 -0.178 0.000 0.880 260 D CB -0.158 40.678 40.800 0.059 0.000 0.911 260 D HN 0.727 nan 8.370 nan 0.000 0.528 261 Q N -0.689 118.804 119.800 -0.511 0.000 2.392 261 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 261 Q C 0.974 176.754 176.000 -0.366 0.000 0.917 261 Q CA 0.993 56.491 55.803 -0.508 0.000 0.939 261 Q CB 0.606 28.881 28.738 -0.771 0.000 1.063 261 Q HN 0.081 nan 8.270 nan 0.000 0.516 262 G N 1.370 109.936 108.800 -0.390 0.000 2.205 262 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.180 262 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.180 262 G C 0.004 174.743 174.900 -0.269 0.000 1.004 262 G CA -0.191 44.711 45.100 -0.331 0.000 0.670 262 G HN 0.302 nan 8.290 nan 0.000 0.496 263 I N 2.203 122.625 120.570 -0.248 0.000 2.357 263 I HA 0.122 4.292 4.170 -0.000 0.000 0.300 263 I C 1.609 177.681 176.117 -0.075 0.000 1.159 263 I CA -0.535 60.713 61.300 -0.087 0.000 1.339 263 I CB 0.792 38.782 38.000 -0.018 0.000 1.458 263 I HN -0.086 nan 8.210 nan 0.000 0.577 264 K N 4.403 124.731 120.400 -0.120 0.000 2.281 264 K HA -0.116 4.203 4.320 -0.000 0.000 0.203 264 K C -0.081 176.257 176.600 -0.438 0.000 1.046 264 K CA 1.318 57.428 56.287 -0.295 0.000 0.938 264 K CB -0.266 31.932 32.500 -0.504 0.000 0.737 264 K HN 0.495 nan 8.250 nan 0.000 0.458 265 Y N 0.571 120.920 120.300 0.082 0.000 2.915 265 Y HA 0.243 4.793 4.550 -0.000 0.000 0.350 265 Y C -0.204 175.612 175.900 -0.141 0.000 1.061 265 Y CA -0.546 57.571 58.100 0.027 0.000 1.179 265 Y CB 0.965 39.614 38.460 0.315 0.000 1.180 265 Y HN -0.254 nan 8.280 nan 0.000 0.605 266 S N 3.092 118.491 115.700 -0.503 0.000 2.454 266 S HA 0.759 5.229 4.470 -0.000 0.000 0.306 266 S C -0.960 173.188 174.600 -0.754 0.000 1.100 266 S CA -0.588 57.452 58.200 -0.267 0.000 1.087 266 S CB 0.716 63.898 63.200 -0.029 0.000 1.019 266 S HN 0.336 nan 8.310 nan 0.000 0.480 267 F N 0.244 120.318 119.950 0.207 0.000 2.613 267 F HA 0.499 5.026 4.527 -0.000 0.000 0.310 267 F C 0.238 176.133 175.800 0.158 0.000 1.085 267 F CA -0.769 57.306 58.000 0.125 0.000 0.945 267 F CB 2.067 41.112 39.000 0.075 0.000 1.298 267 F HN 0.253 nan 8.300 nan 0.000 0.455 268 T N 2.279 116.970 114.554 0.228 0.000 2.807 268 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 268 T C -1.215 173.572 174.700 0.146 0.000 0.993 268 T CA -0.443 61.778 62.100 0.201 0.000 0.970 268 T CB 0.553 69.434 68.868 0.022 0.000 0.950 268 T HN 0.182 nan 8.240 nan 0.000 0.441 269 F N 2.299 122.312 119.950 0.105 0.000 2.420 269 F HA 0.409 4.936 4.527 -0.000 0.000 0.342 269 F C 0.876 176.759 175.800 0.139 0.000 1.113 269 F CA -1.098 56.977 58.000 0.125 0.000 1.059 269 F CB 1.239 40.280 39.000 0.069 0.000 1.128 269 F HN 0.318 nan 8.300 nan 0.000 0.475 270 E N 5.264 125.603 120.200 0.232 0.000 2.121 270 E HA 0.298 4.648 4.350 -0.000 0.000 0.255 270 E C -0.047 176.638 176.600 0.141 0.000 0.906 270 E CA -0.210 56.283 56.400 0.155 0.000 0.745 270 E CB 1.082 30.770 29.700 -0.019 0.000 1.155 270 E HN 0.554 nan 8.360 nan 0.000 0.424 271 L N 1.339 122.724 121.223 0.270 0.000 2.464 271 L HA 0.289 4.628 4.340 -0.000 0.000 0.224 271 L C 1.234 178.226 176.870 0.203 0.000 1.219 271 L CA -0.557 54.469 54.840 0.310 0.000 0.831 271 L CB 0.137 42.371 42.059 0.292 0.000 1.284 271 L HN 0.234 nan 8.230 nan 0.000 0.522 272 R N 0.311 120.944 120.500 0.222 0.000 2.756 272 R HA -0.025 4.315 4.340 -0.000 0.000 0.264 272 R C -0.379 176.008 176.300 0.145 0.000 1.026 272 R CA -0.115 56.077 56.100 0.153 0.000 1.121 272 R CB 0.147 30.541 30.300 0.157 0.000 0.999 272 R HN 0.649 nan 8.270 nan 0.000 0.449 273 D N 0.825 121.261 120.400 0.060 0.000 3.213 273 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 273 D C 0.237 176.582 176.300 0.075 0.000 1.179 273 D CA -0.020 54.007 54.000 0.045 0.000 1.218 273 D CB 0.234 41.047 40.800 0.023 0.000 0.950 273 D HN 0.373 nan 8.370 nan 0.000 0.232 274 K N -1.652 118.764 120.400 0.027 0.000 2.684 274 K HA 0.415 4.734 4.320 -0.000 0.000 0.189 274 K C 0.102 176.745 176.600 0.072 0.000 1.154 274 K CA 0.352 56.709 56.287 0.117 0.000 1.109 274 K CB 0.625 33.138 32.500 0.021 0.000 0.826 274 K HN 0.600 nan 8.250 nan 0.000 0.501 275 G N 0.954 109.649 108.800 -0.174 0.000 2.367 275 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.181 275 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.181 275 G C 0.705 175.434 174.900 -0.284 0.000 1.000 275 G CA 0.125 45.092 45.100 -0.221 0.000 0.693 275 G HN 0.235 nan 8.290 nan 0.000 0.480 276 R N -0.473 119.851 120.500 -0.293 0.000 2.070 276 R HA 0.019 4.359 4.340 -0.000 0.000 0.233 276 R C 2.019 177.995 176.300 -0.540 0.000 1.137 276 R CA 2.234 58.082 56.100 -0.420 0.000 0.945 276 R CB -0.202 29.799 30.300 -0.499 0.000 0.845 276 R HN 0.520 nan 8.270 nan 0.000 0.430 277 Y N -1.375 118.786 120.300 -0.231 0.000 2.558 277 Y HA 0.269 4.819 4.550 -0.000 0.000 0.273 277 Y C 1.416 177.105 175.900 -0.352 0.000 1.100 277 Y CA 0.226 58.193 58.100 -0.222 0.000 1.276 277 Y CB 0.780 39.147 38.460 -0.154 0.000 1.196 277 Y HN 0.467 nan 8.280 nan 0.000 0.527 278 G N 0.642 109.128 108.800 -0.522 0.000 2.496 278 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.243 278 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.243 278 G C 0.318 174.749 174.900 -0.782 0.000 1.176 278 G CA 0.126 44.540 45.100 -1.142 0.000 0.940 278 G HN 0.128 nan 8.290 nan 0.000 0.573 279 F N 0.929 120.774 119.950 -0.175 0.000 2.451 279 F HA 0.220 4.747 4.527 -0.000 0.000 0.299 279 F C 2.098 177.815 175.800 -0.138 0.000 1.101 279 F CA 0.792 58.795 58.000 0.005 0.000 1.436 279 F CB 0.056 39.079 39.000 0.039 0.000 1.074 279 F HN 0.165 nan 8.300 nan 0.000 0.553 280 I N 1.902 122.449 120.570 -0.039 0.000 2.664 280 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 280 I C 0.003 176.089 176.117 -0.052 0.000 1.120 280 I CA -0.468 60.762 61.300 -0.117 0.000 1.503 280 I CB -1.282 36.652 38.000 -0.109 0.000 1.506 280 I HN -0.063 nan 8.210 nan 0.000 0.621 281 L N 5.425 126.657 121.223 0.016 0.000 2.462 281 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 281 L C -2.026 174.902 176.870 0.096 0.000 1.166 281 L CA -0.866 54.011 54.840 0.063 0.000 0.880 281 L CB 0.074 42.240 42.059 0.179 0.000 1.142 281 L HN 0.101 nan 8.230 nan 0.000 0.473 282 P HA 0.025 nan 4.420 nan 0.000 0.266 282 P C 0.143 177.444 177.300 0.002 0.000 1.195 282 P CA 0.024 63.042 63.100 -0.136 0.000 0.768 282 P CB 0.460 31.949 31.700 -0.351 0.000 0.838 283 E N 0.909 121.107 120.200 -0.004 0.000 2.171 283 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 283 E C 1.573 178.094 176.600 -0.130 0.000 0.997 283 E CA 1.364 57.660 56.400 -0.173 0.000 0.810 283 E CB -0.290 29.319 29.700 -0.152 0.000 0.738 283 E HN 0.444 nan 8.360 nan 0.000 0.467 284 S N 1.058 116.704 115.700 -0.090 0.000 2.440 284 S HA -0.178 4.291 4.470 -0.000 0.000 0.238 284 S C 1.666 176.220 174.600 -0.076 0.000 1.010 284 S CA 1.020 59.175 58.200 -0.075 0.000 0.972 284 S CB -0.094 63.061 63.200 -0.076 0.000 0.774 284 S HN 0.334 nan 8.310 nan 0.000 0.501 285 Q N -0.156 119.601 119.800 -0.071 0.000 2.356 285 Q HA 0.265 4.605 4.340 -0.000 0.000 0.205 285 Q C 1.701 177.666 176.000 -0.058 0.000 0.901 285 Q CA -0.004 55.765 55.803 -0.057 0.000 0.938 285 Q CB -0.051 28.675 28.738 -0.020 0.000 1.081 285 Q HN 0.537 nan 8.270 nan 0.000 0.517 286 I N 1.117 121.640 120.570 -0.079 0.000 2.127 286 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 286 I C 2.680 178.635 176.117 -0.269 0.000 1.075 286 I CA 1.641 62.876 61.300 -0.109 0.000 1.334 286 I CB -0.314 37.602 38.000 -0.140 0.000 1.040 286 I HN 0.315 nan 8.210 nan 0.000 0.405 287 Q N 1.046 120.699 119.800 -0.246 0.000 2.002 287 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 287 Q C 2.330 178.127 176.000 -0.339 0.000 0.988 287 Q CA 2.397 57.955 55.803 -0.408 0.000 0.843 287 Q CB -0.190 28.573 28.738 0.040 0.000 0.908 287 Q HN 0.532 nan 8.270 nan 0.000 0.420 288 A N 0.052 122.808 122.820 -0.107 0.000 1.883 288 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 288 A C 2.277 179.904 177.584 0.072 0.000 1.186 288 A CA 2.142 54.222 52.037 0.071 0.000 0.624 288 A CB -1.245 17.637 19.000 -0.197 0.000 0.822 288 A HN 0.564 nan 8.150 nan 0.000 0.444 289 T N -0.687 113.845 114.554 -0.038 0.000 2.652 289 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 289 T C 1.904 176.554 174.700 -0.085 0.000 1.039 289 T CA 1.726 63.825 62.100 -0.002 0.000 1.153 289 T CB -0.759 68.129 68.868 0.034 0.000 0.863 289 T HN 0.577 nan 8.240 nan 0.000 0.428 290 C N 1.301 120.425 119.300 -0.294 0.000 2.435 290 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 290 C C 2.759 177.621 174.990 -0.214 0.000 1.321 290 C CA 0.308 59.110 59.018 -0.360 0.000 1.752 290 C CB -1.047 25.884 27.740 -1.348 0.000 1.959 290 C HN 0.629 nan 8.230 nan 0.000 0.500 291 E N 1.031 121.107 120.200 -0.207 0.000 2.047 291 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 291 E C 2.226 178.854 176.600 0.047 0.000 0.987 291 E CA 1.519 57.962 56.400 0.072 0.000 0.799 291 E CB -0.266 29.505 29.700 0.118 0.000 0.752 291 E HN 0.800 nan 8.360 nan 0.000 0.449 292 E N 0.533 120.727 120.200 -0.010 0.000 2.107 292 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 292 E C 1.855 178.418 176.600 -0.062 0.000 0.982 292 E CA 1.373 57.734 56.400 -0.064 0.000 0.809 292 E CB -0.294 29.364 29.700 -0.070 0.000 0.756 292 E HN -0.001 nan 8.360 nan 0.000 0.459 293 T N 1.316 115.826 114.554 -0.073 0.000 2.746 293 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 293 T C 1.850 176.560 174.700 0.017 0.000 1.039 293 T CA 1.521 63.520 62.100 -0.170 0.000 1.142 293 T CB -0.115 68.405 68.868 -0.581 0.000 0.866 293 T HN 0.132 nan 8.240 nan 0.000 0.444 294 M N 0.589 120.343 119.600 0.257 0.000 2.106 294 M HA -0.064 4.416 4.480 -0.000 0.000 0.259 294 M C 2.203 178.631 176.300 0.214 0.000 1.068 294 M CA 1.287 56.807 55.300 0.367 0.000 1.100 294 M CB -1.317 31.502 32.600 0.366 0.000 1.351 294 M HN 0.216 nan 8.290 nan 0.000 0.404 295 L N 0.057 121.343 121.223 0.104 0.000 2.079 295 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 295 L C 2.678 179.579 176.870 0.053 0.000 1.081 295 L CA 2.013 56.876 54.840 0.039 0.000 0.752 295 L CB -1.435 40.593 42.059 -0.052 0.000 0.896 295 L HN 0.293 nan 8.230 nan 0.000 0.433 296 A N -0.922 121.930 122.820 0.053 0.000 1.929 296 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 296 A C 2.097 179.769 177.584 0.147 0.000 1.176 296 A CA 1.188 53.278 52.037 0.089 0.000 0.628 296 A CB -0.432 18.638 19.000 0.117 0.000 0.816 296 A HN 0.279 nan 8.150 nan 0.000 0.444 297 I N -0.114 120.548 120.570 0.154 0.000 2.353 297 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 297 I C 2.037 178.285 176.117 0.218 0.000 1.119 297 I CA 1.415 62.825 61.300 0.182 0.000 1.417 297 I CB -1.183 36.975 38.000 0.264 0.000 1.078 297 I HN 0.331 nan 8.210 nan 0.000 0.421 298 K N -0.397 120.160 120.400 0.262 0.000 2.167 298 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 298 K C 2.181 178.928 176.600 0.246 0.000 1.052 298 K CA 0.761 57.218 56.287 0.283 0.000 0.956 298 K CB -0.287 32.483 32.500 0.450 0.000 0.735 298 K HN 0.073 nan 8.250 nan 0.000 0.451 299 Y N 1.675 122.019 120.300 0.074 0.000 2.128 299 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 299 Y C 1.971 177.873 175.900 0.003 0.000 1.154 299 Y CA 1.056 59.177 58.100 0.036 0.000 1.149 299 Y CB -0.466 37.975 38.460 -0.032 0.000 0.976 299 Y HN -0.247 nan 8.280 nan 0.000 0.505 300 V N -1.003 118.894 119.914 -0.029 0.000 2.427 300 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 300 V C 2.258 178.292 176.094 -0.101 0.000 1.051 300 V CA 2.217 64.416 62.300 -0.167 0.000 1.048 300 V CB -1.123 30.633 31.823 -0.112 0.000 0.666 300 V HN 0.404 nan 8.190 nan 0.000 0.456 301 T N 0.070 114.573 114.554 -0.086 0.000 2.708 301 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 301 T C 1.943 176.470 174.700 -0.289 0.000 1.037 301 T CA 1.778 63.741 62.100 -0.228 0.000 1.146 301 T CB -0.427 68.160 68.868 -0.467 0.000 0.865 301 T HN 0.538 nan 8.240 nan 0.000 0.435 302 N N -0.120 118.464 118.700 -0.194 0.000 2.142 302 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 302 N C 1.856 177.406 175.510 0.066 0.000 1.023 302 N CA 1.059 54.159 53.050 0.083 0.000 0.852 302 N CB -0.264 38.432 38.487 0.349 0.000 0.998 302 N HN 0.382 nan 8.380 nan 0.000 0.424 303 Y N 1.865 122.065 120.300 -0.166 0.000 2.102 303 Y HA -0.222 4.327 4.550 -0.000 0.000 0.280 303 Y C 2.409 178.201 175.900 -0.180 0.000 1.178 303 Y CA 1.568 59.520 58.100 -0.246 0.000 1.146 303 Y CB -0.429 37.696 38.460 -0.559 0.000 0.968 303 Y HN -0.121 nan 8.280 nan 0.000 0.504 304 V N 0.418 120.278 119.914 -0.089 0.000 2.720 304 V HA -0.310 3.810 4.120 -0.000 0.000 0.256 304 V C 2.106 178.187 176.094 -0.021 0.000 1.082 304 V CA 1.791 64.024 62.300 -0.112 0.000 1.101 304 V CB -0.715 31.051 31.823 -0.095 0.000 0.693 304 V HN 0.421 nan 8.190 nan 0.000 0.479 305 L N 0.111 121.336 121.223 0.002 0.000 2.102 305 L HA 0.112 4.452 4.340 -0.000 0.000 0.202 305 L C 2.567 179.444 176.870 0.011 0.000 1.076 305 L CA 1.573 56.438 54.840 0.041 0.000 0.761 305 L CB -1.066 41.058 42.059 0.109 0.000 0.921 305 L HN 0.391 nan 8.230 nan 0.000 0.444 306 G N -1.886 106.909 108.800 -0.009 0.000 2.712 306 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 306 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 306 G C 0.786 175.519 174.900 -0.279 0.000 1.142 306 G CA 0.062 45.101 45.100 -0.102 0.000 0.789 306 G HN 0.432 nan 8.290 nan 0.000 0.535 307 H N -0.064 118.849 119.070 -0.261 0.000 2.429 307 H HA 0.236 4.792 4.556 -0.000 0.000 0.237 307 H C 0.100 175.397 175.328 -0.052 0.000 1.378 307 H CA -0.936 54.992 56.048 -0.199 0.000 1.170 307 H CB 0.785 30.334 29.762 -0.355 0.000 1.671 307 H HN 0.146 nan 8.280 nan 0.000 0.541 308 L N 0.000 121.243 121.223 0.033 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.874 54.840 0.056 0.000 0.813 308 L CB 0.000 42.076 42.059 0.029 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502