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 2uxm_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.518 177.584 -0.109 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 L N 1.767 122.911 121.223 -0.131 0.000 2.309 2 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 2 L C 0.224 176.967 176.870 -0.212 0.000 1.036 2 L CA -0.306 54.425 54.840 -0.181 0.000 0.806 2 L CB 1.223 43.173 42.059 -0.182 0.000 1.220 2 L HN 0.391 nan 8.230 nan 0.000 0.429 3 L N 1.525 122.565 121.223 -0.304 0.000 2.483 3 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 3 L C 1.663 178.263 176.870 -0.450 0.000 1.220 3 L CA 0.233 54.796 54.840 -0.461 0.000 0.833 3 L CB 0.621 42.198 42.059 -0.803 0.000 1.102 3 L HN 0.942 nan 8.230 nan 0.000 0.490 4 S N 1.409 116.877 115.700 -0.386 0.000 2.465 4 S HA -0.197 4.273 4.470 -0.000 0.000 0.241 4 S C 1.112 175.670 174.600 -0.069 0.000 1.000 4 S CA 1.276 59.376 58.200 -0.167 0.000 0.964 4 S CB -0.414 62.761 63.200 -0.042 0.000 0.763 4 S HN 0.644 nan 8.310 nan 0.000 0.512 5 F N -0.095 119.868 119.950 0.022 0.000 2.682 5 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 5 F C 1.655 177.526 175.800 0.117 0.000 1.093 5 F CA -0.688 57.347 58.000 0.059 0.000 1.244 5 F CB -0.336 38.724 39.000 0.101 0.000 1.052 5 F HN 0.201 nan 8.300 nan 0.000 0.573 6 E N 1.586 121.765 120.200 -0.036 0.000 2.107 6 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 6 E C 2.360 179.007 176.600 0.079 0.000 0.982 6 E CA 0.716 57.160 56.400 0.072 0.000 0.809 6 E CB -0.065 29.535 29.700 -0.166 0.000 0.756 6 E HN 0.443 nan 8.360 nan 0.000 0.459 7 R N 1.080 121.558 120.500 -0.037 0.000 2.103 7 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 7 R C 2.389 178.639 176.300 -0.083 0.000 1.142 7 R CA 2.276 58.325 56.100 -0.084 0.000 0.960 7 R CB -0.249 29.999 30.300 -0.086 0.000 0.858 7 R HN 0.159 nan 8.270 nan 0.000 0.439 8 K N -1.063 119.254 120.400 -0.138 0.000 2.211 8 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 8 K C 1.351 177.779 176.600 -0.286 0.000 1.047 8 K CA 1.737 57.870 56.287 -0.257 0.000 0.935 8 K CB -0.365 31.904 32.500 -0.384 0.000 0.728 8 K HN 0.301 nan 8.250 nan 0.000 0.452 9 Y N 1.175 121.485 120.300 0.016 0.000 2.519 9 Y HA 0.142 4.692 4.550 0.000 0.000 0.287 9 Y C 0.997 176.928 175.900 0.053 0.000 1.128 9 Y CA 0.048 58.171 58.100 0.038 0.000 1.282 9 Y CB 0.187 38.682 38.460 0.058 0.000 1.027 9 Y HN -0.125 nan 8.280 nan 0.000 0.551 10 R N 1.891 122.444 120.500 0.088 0.000 4.792 10 R HA 0.160 4.500 4.340 -0.000 0.000 0.205 10 R C -0.347 176.050 176.300 0.161 0.000 1.875 10 R CA -0.147 55.953 56.100 -0.000 0.000 1.588 10 R CB -0.621 29.401 30.300 -0.464 0.000 1.401 10 R HN 0.086 nan 8.270 nan 0.000 0.834 11 V N -1.484 118.570 119.914 0.233 0.000 3.134 11 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 11 V C -2.200 174.049 176.094 0.258 0.000 1.069 11 V CA -2.617 59.797 62.300 0.191 0.000 1.048 11 V CB 0.991 32.887 31.823 0.122 0.000 1.119 11 V HN 0.147 nan 8.190 nan 0.000 0.461 12 P HA 0.559 nan 4.420 nan 0.000 0.272 12 P C 0.229 177.612 177.300 0.138 0.000 1.230 12 P CA 1.277 64.486 63.100 0.181 0.000 0.788 12 P CB 0.496 32.275 31.700 0.133 0.000 0.949 13 G N -0.626 108.247 108.800 0.121 0.000 2.619 13 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 13 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 13 G C 0.253 175.196 174.900 0.072 0.000 1.256 13 G CA 0.208 45.362 45.100 0.090 0.000 0.826 13 G HN 1.082 nan 8.290 nan 0.000 0.619 14 G N -1.786 107.056 108.800 0.070 0.000 2.201 14 G HA2 0.223 4.183 3.960 -0.000 0.000 0.212 14 G HA3 0.223 4.183 3.960 -0.000 0.000 0.212 14 G C 1.173 176.126 174.900 0.087 0.000 0.994 14 G CA 1.267 46.405 45.100 0.063 0.000 0.644 14 G HN 2.832 nan 8.290 nan 0.000 0.508 15 T N -0.881 113.740 114.554 0.111 0.000 2.856 15 T HA 0.590 4.940 4.350 -0.000 0.000 0.306 15 T C 1.296 176.086 174.700 0.150 0.000 1.062 15 T CA 0.141 62.337 62.100 0.159 0.000 1.083 15 T CB 1.419 70.390 68.868 0.172 0.000 0.984 15 T HN 0.180 nan 8.240 nan 0.000 0.542 16 L N 1.580 122.926 121.223 0.204 0.000 2.425 16 L HA 0.445 4.785 4.340 -0.000 0.000 0.215 16 L C 0.373 177.307 176.870 0.108 0.000 1.065 16 L CA 0.634 55.585 54.840 0.185 0.000 0.842 16 L CB 0.018 42.255 42.059 0.298 0.000 1.033 16 L HN 0.642 nan 8.230 nan 0.000 0.474 17 V N -1.384 118.565 119.914 0.059 0.000 2.760 17 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 17 V C 0.626 176.681 176.094 -0.065 0.000 1.077 17 V CA -0.310 61.899 62.300 -0.152 0.000 0.910 17 V CB 1.503 32.961 31.823 -0.609 0.000 1.008 17 V HN 0.356 nan 8.190 nan 0.000 0.424 18 G N 2.993 111.757 108.800 -0.060 0.000 2.136 18 G HA2 0.043 4.003 3.960 -0.000 0.000 0.242 18 G HA3 0.043 4.003 3.960 -0.000 0.000 0.242 18 G C 1.114 176.035 174.900 0.036 0.000 0.989 18 G CA 0.729 45.849 45.100 0.033 0.000 0.682 18 G HN 2.209 nan 8.290 nan 0.000 0.522 19 G N 1.077 109.896 108.800 0.031 0.000 2.702 19 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.342 19 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.342 19 G C 1.044 175.974 174.900 0.050 0.000 1.258 19 G CA 1.761 46.882 45.100 0.035 0.000 0.990 19 G HN 2.140 nan 8.290 nan 0.000 0.548 20 N N 1.190 119.905 118.700 0.026 0.000 2.230 20 N HA 0.305 5.045 4.740 -0.000 0.000 0.202 20 N C 2.009 177.512 175.510 -0.012 0.000 1.119 20 N CA 0.912 53.985 53.050 0.038 0.000 0.851 20 N CB 0.008 38.528 38.487 0.054 0.000 0.990 20 N HN 0.583 nan 8.380 nan 0.000 0.497 21 L N -0.645 120.504 121.223 -0.123 0.000 2.010 21 L HA -0.186 4.154 4.340 -0.000 0.000 0.219 21 L C 0.661 177.258 176.870 -0.454 0.000 1.077 21 L CA 1.829 56.423 54.840 -0.410 0.000 0.773 21 L CB -0.381 41.224 42.059 -0.755 0.000 0.892 21 L HN 0.199 nan 8.230 nan 0.000 0.436 22 F N -1.868 118.086 119.950 0.006 0.000 2.668 22 F HA 0.150 4.677 4.527 0.000 0.000 0.301 22 F C 0.518 175.931 175.800 -0.646 0.000 1.106 22 F CA -0.728 57.090 58.000 -0.304 0.000 1.289 22 F CB -0.031 38.757 39.000 -0.353 0.000 1.006 22 F HN -0.098 nan 8.300 nan 0.000 0.535 23 D N 2.419 122.773 120.400 -0.077 0.000 2.508 23 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 23 D C -0.533 175.792 176.300 0.042 0.000 1.171 23 D CA 0.316 54.286 54.000 -0.050 0.000 1.006 23 D CB -0.441 40.425 40.800 0.111 0.000 1.073 23 D HN 0.187 nan 8.370 nan 0.000 0.513 24 F N -0.329 119.457 119.950 -0.272 0.000 2.858 24 F HA 0.594 5.121 4.527 -0.000 0.000 0.319 24 F C -1.463 174.178 175.800 -0.265 0.000 1.166 24 F CA -1.574 56.390 58.000 -0.059 0.000 0.899 24 F CB 0.860 39.902 39.000 0.070 0.000 1.332 24 F HN -0.110 nan 8.300 nan 0.000 0.461 25 W N 0.477 121.982 121.300 0.341 0.000 2.736 25 W HA 0.756 5.415 4.660 -0.000 0.000 0.355 25 W C -1.418 175.276 176.519 0.293 0.000 1.102 25 W CA -1.302 56.182 57.345 0.232 0.000 1.164 25 W CB 2.178 31.769 29.460 0.217 0.000 1.422 25 W HN 0.355 nan 8.180 nan 0.000 0.572 26 V N 1.998 122.198 119.914 0.476 0.000 2.398 26 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 26 V C 0.699 177.014 176.094 0.368 0.000 1.014 26 V CA 0.426 62.942 62.300 0.361 0.000 0.838 26 V CB 0.576 32.563 31.823 0.274 0.000 1.018 26 V HN 0.975 nan 8.190 nan 0.000 0.432 27 G N 7.689 116.641 108.800 0.254 0.000 2.596 27 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.304 27 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.304 27 G C -0.873 174.101 174.900 0.124 0.000 1.189 27 G CA 0.582 45.779 45.100 0.162 0.000 0.986 27 G HN 0.578 nan 8.290 nan 0.000 0.548 28 P HA 0.209 nan 4.420 nan 0.000 0.227 28 P C 0.569 177.907 177.300 0.064 0.000 1.161 28 P CA 0.607 63.645 63.100 -0.104 0.000 0.788 28 P CB 0.018 31.509 31.700 -0.350 0.000 0.822 29 F N 0.357 120.463 119.950 0.260 0.000 2.471 29 F HA 0.163 4.690 4.527 -0.000 0.000 0.365 29 F C 1.221 177.161 175.800 0.233 0.000 1.095 29 F CA -0.665 57.468 58.000 0.222 0.000 1.174 29 F CB -0.507 38.570 39.000 0.128 0.000 1.105 29 F HN -0.106 nan 8.300 nan 0.000 0.535 30 Y N 3.488 123.887 120.300 0.164 0.000 2.457 30 Y HA 0.277 4.827 4.550 -0.000 0.000 0.341 30 Y C 0.411 176.157 175.900 -0.257 0.000 1.240 30 Y CA -0.235 57.657 58.100 -0.346 0.000 1.437 30 Y CB 0.678 38.898 38.460 -0.401 0.000 1.328 30 Y HN 0.437 nan 8.280 nan 0.000 0.588 31 V N 3.155 122.242 119.914 -1.378 0.000 3.355 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.210 31 V C 0.904 176.384 176.094 -1.024 0.000 1.157 31 V CA 0.303 62.006 62.300 -0.995 0.000 1.336 31 V CB -0.888 30.325 31.823 -1.017 0.000 1.317 31 V HN 1.241 nan 8.190 nan 0.000 0.503 32 G N -0.415 107.715 108.800 -1.118 0.000 2.888 32 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.441 32 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.441 32 G C 0.098 174.806 174.900 -0.320 0.000 1.461 32 G CA 0.375 45.215 45.100 -0.433 0.000 0.897 32 G HN 0.568 nan 8.290 nan 0.000 0.547 33 F N 0.226 119.992 119.950 -0.306 0.000 2.087 33 F HA -0.029 4.498 4.527 0.000 0.000 0.299 33 F C 2.367 177.774 175.800 -0.655 0.000 1.100 33 F CA 2.912 60.511 58.000 -0.669 0.000 1.226 33 F CB -0.268 38.348 39.000 -0.640 0.000 0.983 33 F HN 0.329 nan 8.300 nan 0.000 0.479 34 F N 0.124 119.974 119.950 -0.167 0.000 2.615 34 F HA 0.162 4.689 4.527 -0.000 0.000 0.297 34 F C 2.540 178.232 175.800 -0.180 0.000 1.124 34 F CA 0.786 58.698 58.000 -0.146 0.000 1.451 34 F CB -1.288 37.757 39.000 0.076 0.000 1.103 34 F HN 0.024 nan 8.300 nan 0.000 0.569 35 G N 0.175 108.897 108.800 -0.129 0.000 2.421 35 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 35 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 35 G C 1.842 176.620 174.900 -0.203 0.000 1.171 35 G CA 1.266 46.257 45.100 -0.182 0.000 0.775 35 G HN 0.219 nan 8.290 nan 0.000 0.543 36 V N 1.613 121.261 119.914 -0.443 0.000 2.295 36 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 36 V C 3.353 179.234 176.094 -0.356 0.000 1.049 36 V CA 2.064 64.076 62.300 -0.480 0.000 1.024 36 V CB -0.961 30.326 31.823 -0.894 0.000 0.648 36 V HN 0.487 nan 8.190 nan 0.000 0.447 37 A N -0.181 122.311 122.820 -0.547 0.000 1.883 37 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 37 A C 2.402 180.061 177.584 0.124 0.000 1.186 37 A CA 2.708 54.570 52.037 -0.292 0.000 0.624 37 A CB -1.160 17.698 19.000 -0.236 0.000 0.822 37 A HN 0.507 nan 8.150 nan 0.000 0.444 38 T N -0.812 113.865 114.554 0.205 0.000 2.665 38 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 38 T C 1.610 176.447 174.700 0.228 0.000 1.035 38 T CA 1.734 64.022 62.100 0.314 0.000 1.151 38 T CB -0.452 68.636 68.868 0.367 0.000 0.862 38 T HN 0.489 nan 8.240 nan 0.000 0.438 39 F N 1.207 121.172 119.950 0.026 0.000 2.069 39 F HA -0.087 4.440 4.527 0.000 0.000 0.298 39 F C 1.946 177.730 175.800 -0.026 0.000 1.113 39 F CA 1.209 59.200 58.000 -0.015 0.000 1.214 39 F CB -0.549 38.417 39.000 -0.057 0.000 0.978 39 F HN 0.156 nan 8.300 nan 0.000 0.474 40 F N 0.297 120.206 119.950 -0.069 0.000 2.043 40 F HA -0.274 4.253 4.527 0.000 0.000 0.297 40 F C 1.925 177.542 175.800 -0.305 0.000 1.121 40 F CA 1.967 59.812 58.000 -0.257 0.000 1.199 40 F CB -1.117 37.641 39.000 -0.403 0.000 0.968 40 F HN -0.006 nan 8.300 nan 0.000 0.478 41 F N 0.636 120.401 119.950 -0.309 0.000 2.146 41 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 41 F C 2.637 178.178 175.800 -0.431 0.000 1.096 41 F CA 1.326 59.057 58.000 -0.449 0.000 1.275 41 F CB -1.537 37.339 39.000 -0.207 0.000 1.008 41 F HN 0.103 nan 8.300 nan 0.000 0.480 42 A N -0.156 122.579 122.820 -0.142 0.000 1.898 42 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 42 A C 2.400 179.789 177.584 -0.325 0.000 1.181 42 A CA 1.713 53.617 52.037 -0.221 0.000 0.620 42 A CB -1.254 17.648 19.000 -0.164 0.000 0.819 42 A HN 0.296 nan 8.150 nan 0.000 0.442 43 A N -0.467 122.069 122.820 -0.473 0.000 1.898 43 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 43 A C 2.178 179.540 177.584 -0.370 0.000 1.181 43 A CA 1.295 53.031 52.037 -0.502 0.000 0.620 43 A CB -0.573 17.976 19.000 -0.752 0.000 0.819 43 A HN 0.461 nan 8.150 nan 0.000 0.442 44 L N -0.512 120.446 121.223 -0.441 0.000 1.989 44 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 44 L C 2.666 179.383 176.870 -0.255 0.000 1.071 44 L CA 1.915 56.526 54.840 -0.382 0.000 0.749 44 L CB -0.965 40.745 42.059 -0.581 0.000 0.890 44 L HN 0.491 nan 8.230 nan 0.000 0.431 45 G N -0.132 108.509 108.800 -0.265 0.000 2.440 45 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 45 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 45 G C 1.530 176.331 174.900 -0.166 0.000 1.154 45 G CA 0.933 45.902 45.100 -0.219 0.000 0.767 45 G HN 0.395 nan 8.290 nan 0.000 0.552 46 I N 0.309 120.776 120.570 -0.170 0.000 2.252 46 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 46 I C 2.621 178.711 176.117 -0.045 0.000 1.102 46 I CA 0.575 61.810 61.300 -0.109 0.000 1.385 46 I CB -0.159 37.766 38.000 -0.125 0.000 1.064 46 I HN 0.129 nan 8.210 nan 0.000 0.414 47 I N 0.482 121.009 120.570 -0.072 0.000 2.163 47 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 47 I C 2.440 178.592 176.117 0.059 0.000 1.085 47 I CA 1.600 62.888 61.300 -0.020 0.000 1.347 47 I CB -0.299 37.651 38.000 -0.082 0.000 1.044 47 I HN 0.183 nan 8.210 nan 0.000 0.408 48 L N 0.180 121.425 121.223 0.036 0.000 2.046 48 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 48 L C 2.505 179.446 176.870 0.119 0.000 1.077 48 L CA 1.461 56.379 54.840 0.128 0.000 0.747 48 L CB -0.492 41.597 42.059 0.051 0.000 0.896 48 L HN 0.247 nan 8.230 nan 0.000 0.432 49 I N -0.104 120.493 120.570 0.045 0.000 2.208 49 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 49 I C 2.810 178.974 176.117 0.079 0.000 1.097 49 I CA 1.253 62.577 61.300 0.040 0.000 1.363 49 I CB -0.524 37.481 38.000 0.008 0.000 1.051 49 I HN 0.211 nan 8.210 nan 0.000 0.413 50 A N 0.120 123.029 122.820 0.148 0.000 1.933 50 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 50 A C 2.120 179.813 177.584 0.181 0.000 1.175 50 A CA 1.400 53.583 52.037 0.244 0.000 0.628 50 A CB -0.985 18.250 19.000 0.392 0.000 0.814 50 A HN 0.650 nan 8.150 nan 0.000 0.444 51 W N 0.809 122.099 121.300 -0.016 0.000 2.379 51 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 51 W C 2.710 179.172 176.519 -0.096 0.000 1.200 51 W CA 1.223 58.541 57.345 -0.045 0.000 1.297 51 W CB -0.952 28.491 29.460 -0.029 0.000 1.140 51 W HN 0.322 nan 8.180 nan 0.000 0.507 52 S N 0.232 115.922 115.700 -0.018 0.000 2.387 52 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 52 S C 2.044 176.535 174.600 -0.182 0.000 1.035 52 S CA 2.271 60.370 58.200 -0.168 0.000 1.014 52 S CB -0.749 62.401 63.200 -0.084 0.000 0.836 52 S HN 0.268 nan 8.310 nan 0.000 0.466 53 A N 0.339 123.036 122.820 -0.205 0.000 1.930 53 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 53 A C 2.335 179.621 177.584 -0.496 0.000 1.175 53 A CA 1.557 53.375 52.037 -0.365 0.000 0.627 53 A CB -0.826 17.862 19.000 -0.519 0.000 0.815 53 A HN 0.451 nan 8.150 nan 0.000 0.443 54 V N 0.235 119.881 119.914 -0.447 0.000 2.307 54 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 54 V C 2.576 178.560 176.094 -0.182 0.000 1.045 54 V CA 1.880 63.996 62.300 -0.306 0.000 1.024 54 V CB -0.679 31.129 31.823 -0.026 0.000 0.651 54 V HN 0.574 nan 8.190 nan 0.000 0.449 55 L N -0.571 120.536 121.223 -0.193 0.000 2.017 55 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 55 L C 2.630 179.408 176.870 -0.154 0.000 1.073 55 L CA 1.905 56.626 54.840 -0.198 0.000 0.745 55 L CB -0.732 41.128 42.059 -0.331 0.000 0.894 55 L HN 0.372 nan 8.230 nan 0.000 0.432 56 Q N 0.096 119.802 119.800 -0.158 0.000 2.234 56 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 56 Q C 1.301 177.238 176.000 -0.104 0.000 0.980 56 Q CA 1.134 56.875 55.803 -0.103 0.000 0.869 56 Q CB 0.037 28.726 28.738 -0.082 0.000 0.912 56 Q HN 0.681 nan 8.270 nan 0.000 0.436 57 G N 0.313 109.019 108.800 -0.157 0.000 2.132 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 57 G C -0.001 174.807 174.900 -0.153 0.000 0.989 57 G CA 0.561 45.578 45.100 -0.138 0.000 0.676 57 G HN 0.422 nan 8.290 nan 0.000 0.522 58 T N -2.239 112.174 114.554 -0.235 0.000 2.900 58 T HA 0.549 4.899 4.350 -0.000 0.000 0.303 58 T C -0.059 174.476 174.700 -0.276 0.000 1.142 58 T CA -0.248 61.749 62.100 -0.171 0.000 1.007 58 T CB 1.102 69.946 68.868 -0.040 0.000 1.156 58 T HN 0.292 nan 8.240 nan 0.000 0.490 59 W N 2.009 123.336 121.300 0.046 0.000 3.127 59 W HA 0.381 5.041 4.660 -0.000 0.000 0.344 59 W C 1.023 177.569 176.519 0.045 0.000 1.151 59 W CA -0.686 56.685 57.345 0.043 0.000 1.765 59 W CB 0.582 30.065 29.460 0.037 0.000 1.085 59 W HN 0.494 nan 8.180 nan 0.000 0.596 60 N N 1.977 120.815 118.700 0.230 0.000 2.452 60 N HA 0.014 4.754 4.740 -0.000 0.000 0.266 60 N C -1.724 173.884 175.510 0.163 0.000 1.209 60 N CA -1.018 52.138 53.050 0.176 0.000 0.929 60 N CB 1.492 40.059 38.487 0.134 0.000 1.063 60 N HN -0.119 nan 8.380 nan 0.000 0.472 61 P HA -0.048 nan 4.420 nan 0.000 0.223 61 P C 0.749 178.143 177.300 0.156 0.000 1.151 61 P CA 0.991 64.176 63.100 0.140 0.000 0.787 61 P CB 0.335 32.105 31.700 0.116 0.000 0.788 62 Q N -0.971 118.947 119.800 0.196 0.000 2.436 62 Q HA 0.043 4.383 4.340 -0.000 0.000 0.209 62 Q C 1.736 177.901 176.000 0.275 0.000 0.965 62 Q CA 0.885 56.868 55.803 0.300 0.000 0.910 62 Q CB -0.114 28.797 28.738 0.287 0.000 0.980 62 Q HN 0.398 nan 8.270 nan 0.000 0.491 63 L N -0.422 120.908 121.223 0.179 0.000 2.547 63 L HA 0.219 4.559 4.340 -0.000 0.000 0.218 63 L C 0.882 177.818 176.870 0.111 0.000 1.048 63 L CA -0.149 54.776 54.840 0.142 0.000 0.859 63 L CB 0.286 42.405 42.059 0.101 0.000 1.128 63 L HN 0.061 nan 8.230 nan 0.000 0.483 64 I N 1.078 121.699 120.570 0.085 0.000 2.821 64 I HA -0.117 4.053 4.170 -0.000 0.000 0.294 64 I C 0.501 176.634 176.117 0.026 0.000 1.210 64 I CA 0.837 62.160 61.300 0.038 0.000 1.430 64 I CB 0.340 38.363 38.000 0.039 0.000 1.356 64 I HN 0.080 nan 8.210 nan 0.000 0.563 65 S N 5.556 121.237 115.700 -0.032 0.000 2.548 65 S HA 0.611 5.081 4.470 -0.000 0.000 0.276 65 S C -0.945 173.498 174.600 -0.261 0.000 1.129 65 S CA -0.651 57.437 58.200 -0.187 0.000 0.931 65 S CB 1.608 64.599 63.200 -0.349 0.000 1.068 65 S HN 0.260 nan 8.310 nan 0.000 0.480 66 V N 5.705 125.473 119.914 -0.243 0.000 2.326 66 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 66 V C -1.280 174.709 176.094 -0.176 0.000 1.015 66 V CA -0.581 61.660 62.300 -0.099 0.000 0.823 66 V CB 0.167 32.046 31.823 0.092 0.000 1.009 66 V HN 0.844 nan 8.190 nan 0.000 0.436 67 Y N 6.487 126.760 120.300 -0.046 0.000 2.320 67 Y HA 0.483 5.033 4.550 0.000 0.000 0.324 67 Y C -1.662 173.984 175.900 -0.423 0.000 1.190 67 Y CA -2.672 55.299 58.100 -0.215 0.000 1.215 67 Y CB 0.654 39.026 38.460 -0.147 0.000 1.221 67 Y HN 0.395 nan 8.280 nan 0.000 0.486 68 P HA 0.127 nan 4.420 nan 0.000 0.275 68 P C -2.648 174.410 177.300 -0.403 0.000 1.266 68 P CA -1.583 60.907 63.100 -1.016 0.000 0.793 68 P CB 0.037 30.763 31.700 -1.624 0.000 1.074 69 P HA 0.053 nan 4.420 nan 0.000 0.266 69 P C -0.103 177.170 177.300 -0.045 0.000 1.195 69 P CA 0.347 63.335 63.100 -0.187 0.000 0.768 69 P CB -0.039 31.571 31.700 -0.151 0.000 0.838 70 A N 2.893 125.768 122.820 0.092 0.000 2.492 70 A HA 0.023 4.343 4.320 -0.000 0.000 0.236 70 A C 1.567 179.187 177.584 0.060 0.000 1.078 70 A CA -0.037 52.038 52.037 0.063 0.000 0.773 70 A CB -0.597 18.447 19.000 0.073 0.000 1.023 70 A HN 0.644 nan 8.150 nan 0.000 0.504 71 L N 0.518 121.689 121.223 -0.088 0.000 2.127 71 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 71 L C 2.594 179.410 176.870 -0.091 0.000 1.089 71 L CA 2.006 56.750 54.840 -0.159 0.000 0.757 71 L CB -0.755 41.155 42.059 -0.249 0.000 0.899 71 L HN 1.017 nan 8.230 nan 0.000 0.434 72 E N 0.160 120.298 120.200 -0.104 0.000 2.219 72 E HA -0.287 4.062 4.350 -0.000 0.000 0.198 72 E C 1.783 178.258 176.600 -0.209 0.000 0.998 72 E CA 1.692 57.986 56.400 -0.177 0.000 0.818 72 E CB -0.506 29.040 29.700 -0.257 0.000 0.741 72 E HN 0.559 nan 8.360 nan 0.000 0.477 73 Y N 1.325 121.604 120.300 -0.035 0.000 2.571 73 Y HA 0.087 4.637 4.550 0.000 0.000 0.294 73 Y C 1.993 177.902 175.900 0.015 0.000 1.141 73 Y CA 0.692 58.797 58.100 0.008 0.000 1.308 73 Y CB -0.215 38.271 38.460 0.044 0.000 1.002 73 Y HN 0.314 nan 8.280 nan 0.000 0.551 74 G N 0.864 109.711 108.800 0.077 0.000 2.651 74 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.315 74 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.315 74 G C 0.623 175.490 174.900 -0.055 0.000 1.258 74 G CA 0.767 45.863 45.100 -0.007 0.000 1.002 74 G HN 0.294 nan 8.290 nan 0.000 0.551 75 L N 2.591 123.754 121.223 -0.101 0.000 2.741 75 L HA 0.448 4.788 4.340 -0.000 0.000 0.237 75 L C 1.820 178.860 176.870 0.282 0.000 1.178 75 L CA 0.125 54.832 54.840 -0.223 0.000 0.973 75 L CB -0.354 41.506 42.059 -0.331 0.000 1.255 75 L HN 0.674 nan 8.230 nan 0.000 0.498 76 G N -0.486 108.493 108.800 0.299 0.000 2.563 76 G HA2 0.433 4.393 3.960 -0.000 0.000 0.283 76 G HA3 0.433 4.393 3.960 -0.000 0.000 0.283 76 G C -0.032 175.059 174.900 0.319 0.000 1.309 76 G CA -0.192 45.085 45.100 0.295 0.000 1.022 76 G HN 0.156 nan 8.290 nan 0.000 0.501 77 G N -1.002 107.908 108.800 0.184 0.000 2.353 77 G HA2 0.627 4.587 3.960 -0.000 0.000 0.284 77 G HA3 0.627 4.587 3.960 -0.000 0.000 0.284 77 G C 0.001 174.888 174.900 -0.022 0.000 1.172 77 G CA 0.494 45.632 45.100 0.063 0.000 0.854 77 G HN 0.882 nan 8.290 nan 0.000 0.485 78 A N 3.917 126.606 122.820 -0.217 0.000 2.295 78 A HA 0.827 5.147 4.320 -0.000 0.000 0.318 78 A C -2.222 175.199 177.584 -0.271 0.000 1.134 78 A CA -1.479 50.237 52.037 -0.534 0.000 0.827 78 A CB 0.709 19.154 19.000 -0.926 0.000 1.136 78 A HN 0.527 nan 8.150 nan 0.000 0.493 79 P HA 0.006 nan 4.420 nan 0.000 0.262 79 P C 0.990 178.201 177.300 -0.148 0.000 1.182 79 P CA -0.249 62.786 63.100 -0.109 0.000 0.761 79 P CB 0.267 31.936 31.700 -0.052 0.000 0.795 80 L N 4.224 125.375 121.223 -0.119 0.000 2.077 80 L HA -0.330 4.010 4.340 -0.000 0.000 0.231 80 L C 2.202 178.946 176.870 -0.210 0.000 1.100 80 L CA 2.835 57.581 54.840 -0.158 0.000 0.819 80 L CB -1.882 40.076 42.059 -0.169 0.000 0.913 80 L HN 0.517 nan 8.230 nan 0.000 0.446 81 A N -2.208 120.485 122.820 -0.212 0.000 2.167 81 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 81 A C 1.362 178.860 177.584 -0.143 0.000 1.151 81 A CA 0.659 52.571 52.037 -0.209 0.000 0.735 81 A CB -0.224 18.655 19.000 -0.201 0.000 0.802 81 A HN 0.381 nan 8.150 nan 0.000 0.467 82 K N -0.568 119.744 120.400 -0.146 0.000 3.109 82 K HA 0.367 4.687 4.320 -0.000 0.000 0.214 82 K C 0.639 177.102 176.600 -0.228 0.000 1.196 82 K CA 0.382 56.584 56.287 -0.141 0.000 1.115 82 K CB 0.241 32.689 32.500 -0.087 0.000 1.103 82 K HN 0.509 nan 8.250 nan 0.000 0.467 83 G N 0.134 108.834 108.800 -0.166 0.000 2.238 83 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 83 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 83 G C 1.001 175.833 174.900 -0.114 0.000 0.996 83 G CA -0.032 44.976 45.100 -0.155 0.000 0.632 83 G HN 0.464 nan 8.290 nan 0.000 0.503 84 G N 0.819 109.524 108.800 -0.157 0.000 2.418 84 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 84 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 84 G C 1.852 176.705 174.900 -0.078 0.000 1.158 84 G CA 1.289 46.315 45.100 -0.123 0.000 0.771 84 G HN 0.596 nan 8.290 nan 0.000 0.545 85 L N -1.213 119.963 121.223 -0.078 0.000 2.012 85 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 85 L C 2.610 179.462 176.870 -0.030 0.000 1.073 85 L CA 1.598 56.402 54.840 -0.060 0.000 0.748 85 L CB -0.433 41.566 42.059 -0.100 0.000 0.891 85 L HN 0.463 nan 8.230 nan 0.000 0.431 86 W N 0.954 122.149 121.300 -0.175 0.000 2.308 86 W HA -0.289 4.371 4.660 0.000 0.000 0.301 86 W C 2.628 179.009 176.519 -0.230 0.000 1.220 86 W CA 1.881 59.099 57.345 -0.210 0.000 1.240 86 W CB -0.088 29.182 29.460 -0.317 0.000 1.142 86 W HN 0.169 nan 8.180 nan 0.000 0.521 87 Q N -0.438 119.349 119.800 -0.022 0.000 2.083 87 Q HA -0.168 4.172 4.340 -0.000 0.000 0.198 87 Q C 2.152 177.947 176.000 -0.342 0.000 0.969 87 Q CA 1.919 57.573 55.803 -0.248 0.000 0.838 87 Q CB -0.373 28.219 28.738 -0.243 0.000 0.900 87 Q HN 0.414 nan 8.270 nan 0.000 0.436 88 I N 0.263 120.701 120.570 -0.220 0.000 2.286 88 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 88 I C 2.065 178.045 176.117 -0.228 0.000 1.104 88 I CA 0.829 62.021 61.300 -0.180 0.000 1.397 88 I CB -0.138 37.809 38.000 -0.089 0.000 1.072 88 I HN 0.149 nan 8.210 nan 0.000 0.417 89 I N 0.500 120.923 120.570 -0.246 0.000 2.264 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 89 I C 2.453 178.328 176.117 -0.402 0.000 1.111 89 I CA 1.582 62.713 61.300 -0.281 0.000 1.382 89 I CB -0.627 37.253 38.000 -0.200 0.000 1.060 89 I HN 0.240 nan 8.210 nan 0.000 0.418 90 T N 0.930 115.157 114.554 -0.545 0.000 2.867 90 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 90 T C 1.886 176.336 174.700 -0.415 0.000 1.057 90 T CA 1.182 62.938 62.100 -0.573 0.000 1.136 90 T CB -0.199 68.048 68.868 -1.036 0.000 0.874 90 T HN 0.240 nan 8.240 nan 0.000 0.466 91 I N 0.650 120.999 120.570 -0.368 0.000 2.179 91 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 91 I C 2.647 178.557 176.117 -0.345 0.000 1.088 91 I CA 0.827 61.956 61.300 -0.285 0.000 1.357 91 I CB -0.430 37.462 38.000 -0.180 0.000 1.051 91 I HN 0.304 nan 8.210 nan 0.000 0.409 92 C N 0.694 119.814 119.300 -0.301 0.000 2.413 92 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 92 C C 3.191 177.864 174.990 -0.528 0.000 1.248 92 C CA 1.047 59.890 59.018 -0.291 0.000 1.742 92 C CB -1.310 26.289 27.740 -0.235 0.000 2.017 92 C HN 0.614 nan 8.230 nan 0.000 0.481 93 A N 0.034 122.468 122.820 -0.643 0.000 1.902 93 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 93 A C 2.190 178.929 177.584 -1.408 0.000 1.181 93 A CA 2.484 53.863 52.037 -1.097 0.000 0.623 93 A CB -1.053 17.331 19.000 -1.026 0.000 0.818 93 A HN 0.581 nan 8.150 nan 0.000 0.443 94 T N -0.194 113.892 114.554 -0.780 0.000 2.777 94 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 94 T C 2.012 176.383 174.700 -0.548 0.000 1.040 94 T CA 1.362 63.168 62.100 -0.489 0.000 1.141 94 T CB -0.725 68.003 68.868 -0.234 0.000 0.868 94 T HN 0.583 nan 8.240 nan 0.000 0.444 95 G N 1.381 109.687 108.800 -0.823 0.000 2.476 95 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 95 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 95 G C 1.824 176.252 174.900 -0.787 0.000 1.164 95 G CA 1.094 45.324 45.100 -1.449 0.000 0.768 95 G HN 0.596 nan 8.290 nan 0.000 0.560 96 A N 0.383 122.880 122.820 -0.539 0.000 1.873 96 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 96 A C 2.186 179.833 177.584 0.106 0.000 1.186 96 A CA 1.601 53.566 52.037 -0.120 0.000 0.616 96 A CB -0.495 18.387 19.000 -0.197 0.000 0.823 96 A HN 0.251 nan 8.150 nan 0.000 0.442 97 F N 0.199 120.118 119.950 -0.052 0.000 2.102 97 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 97 F C 2.529 178.413 175.800 0.140 0.000 1.105 97 F CA 0.805 58.842 58.000 0.061 0.000 1.239 97 F CB -1.405 37.503 39.000 -0.153 0.000 0.991 97 F HN 0.022 nan 8.300 nan 0.000 0.474 98 V N -0.671 119.339 119.914 0.160 0.000 2.343 98 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 98 V C 2.422 178.597 176.094 0.134 0.000 1.051 98 V CA 2.044 64.396 62.300 0.086 0.000 1.036 98 V CB -1.070 30.747 31.823 -0.010 0.000 0.654 98 V HN 0.300 nan 8.190 nan 0.000 0.451 99 S N -1.411 114.414 115.700 0.208 0.000 2.368 99 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 99 S C 1.623 176.419 174.600 0.327 0.000 1.030 99 S CA 1.501 59.896 58.200 0.325 0.000 0.999 99 S CB -0.429 63.057 63.200 0.476 0.000 0.844 99 S HN 0.756 nan 8.310 nan 0.000 0.459 100 W N 2.223 123.659 121.300 0.226 0.000 2.321 100 W HA -0.237 4.423 4.660 0.000 0.000 0.306 100 W C 2.443 179.097 176.519 0.226 0.000 1.217 100 W CA 1.572 59.056 57.345 0.232 0.000 1.257 100 W CB -0.514 29.116 29.460 0.282 0.000 1.145 100 W HN 0.357 nan 8.180 nan 0.000 0.509 101 A N -0.087 123.032 122.820 0.498 0.000 1.930 101 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 101 A C 1.830 179.458 177.584 0.074 0.000 1.175 101 A CA 1.326 53.589 52.037 0.378 0.000 0.627 101 A CB -0.976 18.234 19.000 0.350 0.000 0.815 101 A HN 0.218 nan 8.150 nan 0.000 0.443 102 L N -0.334 120.820 121.223 -0.114 0.000 2.156 102 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 102 L C 2.419 179.148 176.870 -0.236 0.000 1.095 102 L CA 1.780 56.371 54.840 -0.414 0.000 0.770 102 L CB -1.001 40.353 42.059 -1.174 0.000 0.914 102 L HN 0.532 nan 8.230 nan 0.000 0.439 103 R N -0.161 120.295 120.500 -0.073 0.000 2.096 103 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 103 R C 2.029 178.311 176.300 -0.030 0.000 1.127 103 R CA 1.402 57.527 56.100 0.042 0.000 0.968 103 R CB -0.017 30.252 30.300 -0.053 0.000 0.861 103 R HN 0.408 nan 8.270 nan 0.000 0.440 104 E N -0.292 119.858 120.200 -0.084 0.000 2.153 104 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 104 E C 1.930 178.563 176.600 0.055 0.000 0.988 104 E CA 1.346 57.725 56.400 -0.035 0.000 0.811 104 E CB 0.134 29.842 29.700 0.014 0.000 0.746 104 E HN 0.185 nan 8.360 nan 0.000 0.466 105 V N 1.402 121.357 119.914 0.069 0.000 2.358 105 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 105 V C 2.066 178.252 176.094 0.154 0.000 1.047 105 V CA 1.711 64.094 62.300 0.138 0.000 1.035 105 V CB -0.374 31.438 31.823 -0.018 0.000 0.658 105 V HN 0.235 nan 8.190 nan 0.000 0.452 106 E N -0.090 120.164 120.200 0.090 0.000 2.051 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 106 E C 2.200 178.754 176.600 -0.077 0.000 0.991 106 E CA 1.604 58.047 56.400 0.072 0.000 0.799 106 E CB -0.216 29.589 29.700 0.175 0.000 0.748 106 E HN 0.558 nan 8.360 nan 0.000 0.449 107 I N 0.731 121.220 120.570 -0.135 0.000 2.163 107 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 107 I C 2.556 178.623 176.117 -0.083 0.000 1.085 107 I CA 0.826 62.005 61.300 -0.203 0.000 1.347 107 I CB -0.351 37.563 38.000 -0.144 0.000 1.044 107 I HN 0.257 nan 8.210 nan 0.000 0.408 108 C N 0.450 119.754 119.300 0.006 0.000 2.413 108 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 108 C C 2.933 177.904 174.990 -0.032 0.000 1.248 108 C CA 0.901 59.917 59.018 -0.003 0.000 1.742 108 C CB -1.257 26.527 27.740 0.074 0.000 2.017 108 C HN 0.425 nan 8.230 nan 0.000 0.481 109 R N 0.720 121.251 120.500 0.051 0.000 2.075 109 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 109 R C 2.328 178.634 176.300 0.010 0.000 1.126 109 R CA 1.249 57.380 56.100 0.051 0.000 0.963 109 R CB -0.289 30.085 30.300 0.124 0.000 0.858 109 R HN 0.517 nan 8.270 nan 0.000 0.435 110 K N 0.747 121.132 120.400 -0.026 0.000 2.063 110 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 110 K C 1.643 178.263 176.600 0.032 0.000 1.048 110 K CA 1.242 57.523 56.287 -0.011 0.000 0.928 110 K CB -0.004 32.445 32.500 -0.086 0.000 0.713 110 K HN 0.155 nan 8.250 nan 0.000 0.442 111 L N -0.125 121.098 121.223 0.000 0.000 2.599 111 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 111 L C 0.946 177.817 176.870 0.003 0.000 1.141 111 L CA 0.396 55.242 54.840 0.009 0.000 0.877 111 L CB -0.024 42.001 42.059 -0.056 0.000 1.009 111 L HN 0.487 nan 8.230 nan 0.000 0.447 112 G N 1.831 110.622 108.800 -0.016 0.000 2.283 112 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 112 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 112 G C 0.294 175.143 174.900 -0.085 0.000 1.029 112 G CA 0.870 45.946 45.100 -0.040 0.000 0.840 112 G HN 0.541 nan 8.290 nan 0.000 0.505 113 I N -2.568 117.928 120.570 -0.124 0.000 3.076 113 I HA 0.901 5.071 4.170 -0.000 0.000 0.313 113 I C 0.987 176.965 176.117 -0.233 0.000 1.053 113 I CA -0.922 60.291 61.300 -0.144 0.000 1.048 113 I CB 1.254 39.186 38.000 -0.114 0.000 1.264 113 I HN 0.149 nan 8.210 nan 0.000 0.498 114 G N 0.778 109.489 108.800 -0.149 0.000 2.636 114 G HA2 0.169 4.129 3.960 -0.000 0.000 0.246 114 G HA3 0.169 4.129 3.960 -0.000 0.000 0.246 114 G C -0.540 174.346 174.900 -0.023 0.000 1.216 114 G CA -0.302 44.755 45.100 -0.070 0.000 0.854 114 G HN 0.692 nan 8.290 nan 0.000 0.572 115 Y N -0.220 120.178 120.300 0.164 0.000 2.462 115 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 115 Y C 2.225 178.201 175.900 0.127 0.000 1.195 115 Y CA -0.103 58.053 58.100 0.094 0.000 1.276 115 Y CB -0.339 38.128 38.460 0.012 0.000 1.082 115 Y HN 0.626 nan 8.280 nan 0.000 0.514 116 H N -0.615 118.537 119.070 0.135 0.000 2.353 116 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 116 H C 2.084 177.558 175.328 0.244 0.000 1.103 116 H CA 2.040 58.176 56.048 0.147 0.000 1.293 116 H CB -0.465 29.332 29.762 0.058 0.000 1.372 116 H HN 0.334 nan 8.280 nan 0.000 0.501 117 I N 0.588 121.354 120.570 0.325 0.000 2.113 117 I HA -0.170 4.000 4.170 -0.000 0.000 0.238 117 I C -0.426 175.885 176.117 0.324 0.000 1.070 117 I CA 1.038 62.497 61.300 0.264 0.000 1.332 117 I CB -1.252 36.852 38.000 0.174 0.000 1.044 117 I HN 0.256 nan 8.210 nan 0.000 0.402 118 P HA -0.224 nan 4.420 nan 0.000 0.218 118 P C 1.802 179.327 177.300 0.374 0.000 1.148 118 P CA 1.635 64.956 63.100 0.368 0.000 0.822 118 P CB -0.249 31.616 31.700 0.274 0.000 0.784 119 F N 1.427 121.498 119.950 0.200 0.000 2.134 119 F HA -0.072 4.455 4.527 0.000 0.000 0.299 119 F C 2.289 178.246 175.800 0.262 0.000 1.097 119 F CA 1.673 59.783 58.000 0.183 0.000 1.264 119 F CB -0.726 38.344 39.000 0.116 0.000 1.001 119 F HN -0.094 nan 8.300 nan 0.000 0.479 120 A N 0.076 123.098 122.820 0.337 0.000 1.933 120 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 120 A C 2.082 179.807 177.584 0.235 0.000 1.175 120 A CA 1.555 53.689 52.037 0.161 0.000 0.628 120 A CB -1.529 17.577 19.000 0.176 0.000 0.814 120 A HN 0.567 nan 8.150 nan 0.000 0.444 121 F N 1.199 121.227 119.950 0.130 0.000 2.186 121 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 121 F C 2.419 178.281 175.800 0.104 0.000 1.090 121 F CA 0.586 58.653 58.000 0.113 0.000 1.307 121 F CB -0.776 38.311 39.000 0.145 0.000 1.019 121 F HN 0.247 nan 8.300 nan 0.000 0.489 122 A N 0.264 123.051 122.820 -0.055 0.000 1.958 122 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 122 A C 2.133 179.631 177.584 -0.143 0.000 1.178 122 A CA 2.031 53.958 52.037 -0.183 0.000 0.642 122 A CB -1.642 17.274 19.000 -0.139 0.000 0.816 122 A HN 0.409 nan 8.150 nan 0.000 0.453 123 F N -0.009 119.809 119.950 -0.220 0.000 2.134 123 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 123 F C 2.776 178.532 175.800 -0.074 0.000 1.097 123 F CA 0.958 58.879 58.000 -0.131 0.000 1.264 123 F CB -0.694 38.238 39.000 -0.112 0.000 1.001 123 F HN 0.268 nan 8.300 nan 0.000 0.479 124 A N 0.094 122.972 122.820 0.097 0.000 1.930 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 124 A C 2.286 179.828 177.584 -0.071 0.000 1.175 124 A CA 1.493 53.554 52.037 0.039 0.000 0.627 124 A CB -1.006 18.047 19.000 0.087 0.000 0.815 124 A HN 0.382 nan 8.150 nan 0.000 0.443 125 I N -0.692 119.728 120.570 -0.250 0.000 2.202 125 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 125 I C 2.195 178.326 176.117 0.023 0.000 1.091 125 I CA 0.704 61.895 61.300 -0.182 0.000 1.368 125 I CB -0.303 37.504 38.000 -0.321 0.000 1.058 125 I HN 0.204 nan 8.210 nan 0.000 0.410 126 L N 0.916 122.128 121.223 -0.018 0.000 2.042 126 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 126 L C 2.768 179.702 176.870 0.107 0.000 1.076 126 L CA 2.194 57.066 54.840 0.053 0.000 0.749 126 L CB -1.623 40.410 42.059 -0.042 0.000 0.893 126 L HN 0.226 nan 8.230 nan 0.000 0.432 127 A N -1.502 121.381 122.820 0.105 0.000 1.908 127 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 127 A C 2.322 180.008 177.584 0.170 0.000 1.181 127 A CA 1.787 53.910 52.037 0.143 0.000 0.627 127 A CB -1.026 18.070 19.000 0.159 0.000 0.818 127 A HN 0.510 nan 8.150 nan 0.000 0.445 128 Y N -0.059 120.278 120.300 0.063 0.000 2.145 128 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 128 Y C 1.883 177.832 175.900 0.081 0.000 1.145 128 Y CA 1.773 59.945 58.100 0.120 0.000 1.148 128 Y CB -0.346 38.172 38.460 0.097 0.000 0.981 128 Y HN 0.181 nan 8.280 nan 0.000 0.507 129 L N 0.143 121.302 121.223 -0.108 0.000 2.191 129 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 129 L C 2.381 178.942 176.870 -0.516 0.000 1.103 129 L CA 2.078 56.656 54.840 -0.436 0.000 0.769 129 L CB -1.476 40.309 42.059 -0.457 0.000 0.908 129 L HN 0.310 nan 8.230 nan 0.000 0.438 130 T N -0.409 114.078 114.554 -0.112 0.000 2.643 130 T HA -0.169 4.181 4.350 -0.000 0.000 0.264 130 T C 1.981 176.747 174.700 0.110 0.000 1.045 130 T CA 1.369 63.554 62.100 0.142 0.000 1.155 130 T CB -0.249 68.756 68.868 0.230 0.000 0.863 130 T HN 0.238 nan 8.240 nan 0.000 0.420 131 L N 1.322 122.617 121.223 0.120 0.000 2.131 131 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 131 L C 2.522 179.460 176.870 0.113 0.000 1.092 131 L CA 1.011 55.976 54.840 0.207 0.000 0.759 131 L CB -0.682 41.575 42.059 0.330 0.000 0.903 131 L HN 0.288 nan 8.230 nan 0.000 0.435 132 V N -5.211 114.650 119.914 -0.089 0.000 3.635 132 V HA 0.135 4.255 4.120 -0.000 0.000 0.266 132 V C 1.423 177.602 176.094 0.142 0.000 1.316 132 V CA 0.157 62.431 62.300 -0.043 0.000 1.060 132 V CB 0.685 32.279 31.823 -0.381 0.000 0.820 132 V HN 0.245 nan 8.190 nan 0.000 0.447 133 L N -1.436 119.763 121.223 -0.041 0.000 2.862 133 L HA 0.539 4.879 4.340 -0.000 0.000 0.169 133 L C 2.047 178.946 176.870 0.048 0.000 1.164 133 L CA 1.217 56.075 54.840 0.030 0.000 0.858 133 L CB -0.407 41.494 42.059 -0.262 0.000 1.329 133 L HN 0.089 nan 8.230 nan 0.000 0.514 134 F N 1.010 121.021 119.950 0.102 0.000 2.102 134 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 134 F C 2.848 178.684 175.800 0.059 0.000 1.105 134 F CA 1.877 59.916 58.000 0.064 0.000 1.239 134 F CB -1.021 38.004 39.000 0.042 0.000 0.991 134 F HN 0.140 nan 8.300 nan 0.000 0.474 135 R N 0.460 121.120 120.500 0.267 0.000 2.066 135 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 135 R C -0.635 175.752 176.300 0.144 0.000 1.131 135 R CA 1.367 57.585 56.100 0.196 0.000 0.955 135 R CB -1.449 28.981 30.300 0.216 0.000 0.851 135 R HN 0.126 nan 8.270 nan 0.000 0.432 136 P HA -0.152 nan 4.420 nan 0.000 0.216 136 P C 1.408 178.678 177.300 -0.049 0.000 1.153 136 P CA 1.158 64.341 63.100 0.138 0.000 0.858 136 P CB 0.023 31.835 31.700 0.186 0.000 0.789 137 V N -1.104 118.753 119.914 -0.096 0.000 2.295 137 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 137 V C 2.402 178.465 176.094 -0.052 0.000 1.049 137 V CA 1.895 64.099 62.300 -0.160 0.000 1.024 137 V CB -1.039 30.751 31.823 -0.056 0.000 0.648 137 V HN 0.106 nan 8.190 nan 0.000 0.447 138 M N -1.439 118.174 119.600 0.022 0.000 2.267 138 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 138 M C 1.890 178.189 176.300 -0.000 0.000 1.063 138 M CA 1.805 57.119 55.300 0.022 0.000 1.090 138 M CB -0.165 32.465 32.600 0.050 0.000 1.392 138 M HN 0.291 nan 8.290 nan 0.000 0.422 139 M N -1.578 118.017 119.600 -0.009 0.000 2.428 139 M HA 0.179 4.659 4.480 -0.000 0.000 0.239 139 M C 1.142 177.482 176.300 0.066 0.000 1.121 139 M CA 0.446 55.718 55.300 -0.047 0.000 1.019 139 M CB 0.606 33.041 32.600 -0.275 0.000 1.485 139 M HN 0.498 nan 8.290 nan 0.000 0.484 140 G N 1.207 110.020 108.800 0.022 0.000 2.176 140 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.253 140 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.253 140 G C 0.017 174.888 174.900 -0.049 0.000 0.979 140 G CA 0.115 45.207 45.100 -0.013 0.000 0.641 140 G HN 0.713 nan 8.290 nan 0.000 0.530 141 A N -1.648 121.176 122.820 0.006 0.000 2.517 141 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 141 A C 0.295 177.799 177.584 -0.133 0.000 1.050 141 A CA 0.209 52.161 52.037 -0.141 0.000 0.694 141 A CB 0.196 19.081 19.000 -0.193 0.000 1.277 141 A HN 0.559 nan 8.150 nan 0.000 0.400 142 W N 1.845 123.123 121.300 -0.037 0.000 2.350 142 W HA -0.027 4.633 4.660 -0.000 0.000 0.289 142 W C 2.132 178.464 176.519 -0.310 0.000 1.215 142 W CA 1.150 58.413 57.345 -0.136 0.000 1.236 142 W CB 0.231 29.602 29.460 -0.148 0.000 1.130 142 W HN 0.912 nan 8.180 nan 0.000 0.541 143 G N -0.745 107.987 108.800 -0.114 0.000 2.527 143 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 143 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 143 G C 0.844 175.630 174.900 -0.189 0.000 1.117 143 G CA 0.624 45.577 45.100 -0.245 0.000 0.759 143 G HN 0.286 nan 8.290 nan 0.000 0.556 144 Y N 0.969 121.314 120.300 0.075 0.000 2.516 144 Y HA 0.413 4.963 4.550 -0.000 0.000 0.291 144 Y C 2.147 178.257 175.900 0.350 0.000 1.131 144 Y CA -0.641 57.588 58.100 0.215 0.000 1.281 144 Y CB -0.380 38.188 38.460 0.179 0.000 1.013 144 Y HN 0.240 nan 8.280 nan 0.000 0.554 145 A N 0.856 123.795 122.820 0.197 0.000 2.386 145 A HA 0.325 4.645 4.320 -0.000 0.000 0.246 145 A C -0.044 177.340 177.584 -0.334 0.000 1.089 145 A CA -0.548 51.468 52.037 -0.036 0.000 0.790 145 A CB -0.530 18.340 19.000 -0.216 0.000 1.042 145 A HN 0.304 nan 8.150 nan 0.000 0.497 146 F N 0.575 120.044 119.950 -0.802 0.000 2.389 146 F HA 0.629 5.156 4.527 -0.000 0.000 0.337 146 F C -2.245 173.279 175.800 -0.460 0.000 1.112 146 F CA -2.937 54.383 58.000 -1.133 0.000 1.192 146 F CB -0.023 38.108 39.000 -1.447 0.000 1.185 146 F HN 0.303 nan 8.300 nan 0.000 0.552 147 P HA 0.064 nan 4.420 nan 0.000 0.276 147 P C -1.513 175.813 177.300 0.045 0.000 1.244 147 P CA -0.147 62.824 63.100 -0.216 0.000 0.801 147 P CB 0.521 32.111 31.700 -0.183 0.000 1.006 148 Y N 0.552 120.893 120.300 0.068 0.000 2.676 148 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 148 Y C 1.248 177.126 175.900 -0.038 0.000 1.057 148 Y CA -0.533 57.591 58.100 0.040 0.000 1.314 148 Y CB 0.063 38.515 38.460 -0.014 0.000 1.164 148 Y HN 0.482 nan 8.280 nan 0.000 0.509 149 G N 1.310 110.202 108.800 0.153 0.000 2.755 149 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 149 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 149 G C 0.194 175.186 174.900 0.154 0.000 1.441 149 G CA -0.756 44.401 45.100 0.095 0.000 0.964 149 G HN 0.466 nan 8.290 nan 0.000 0.540 150 I N -0.197 120.420 120.570 0.079 0.000 2.118 150 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 150 I C 2.123 178.198 176.117 -0.070 0.000 1.070 150 I CA 1.845 63.123 61.300 -0.037 0.000 1.327 150 I CB 0.010 37.902 38.000 -0.180 0.000 1.034 150 I HN 0.671 nan 8.210 nan 0.000 0.405 151 W N 0.091 121.502 121.300 0.186 0.000 2.525 151 W HA -0.094 4.566 4.660 0.000 0.000 0.288 151 W C 2.956 179.567 176.519 0.152 0.000 1.200 151 W CA 1.219 58.649 57.345 0.141 0.000 1.349 151 W CB -0.871 28.652 29.460 0.105 0.000 1.102 151 W HN 0.131 nan 8.180 nan 0.000 0.558 152 T N -1.678 113.097 114.554 0.369 0.000 2.759 152 T HA -0.352 3.998 4.350 -0.000 0.000 0.269 152 T C 1.763 176.659 174.700 0.327 0.000 1.042 152 T CA 1.761 64.048 62.100 0.312 0.000 1.140 152 T CB -1.028 67.966 68.868 0.209 0.000 0.864 152 T HN 0.394 nan 8.240 nan 0.000 0.455 153 H N 1.400 120.587 119.070 0.196 0.000 2.422 153 H HA -0.013 4.543 4.556 0.000 0.000 0.298 153 H C 1.933 177.399 175.328 0.230 0.000 1.098 153 H CA 1.216 57.387 56.048 0.204 0.000 1.315 153 H CB -0.627 29.222 29.762 0.145 0.000 1.382 153 H HN 0.328 nan 8.280 nan 0.000 0.523 154 L N 1.629 122.761 121.223 -0.151 0.000 2.156 154 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 154 L C 2.109 179.057 176.870 0.131 0.000 1.095 154 L CA 1.385 56.171 54.840 -0.091 0.000 0.770 154 L CB -0.620 41.398 42.059 -0.070 0.000 0.914 154 L HN 0.158 nan 8.230 nan 0.000 0.439 155 D N -1.481 119.053 120.400 0.224 0.000 2.104 155 D HA -0.290 4.350 4.640 -0.000 0.000 0.194 155 D C 1.908 178.351 176.300 0.240 0.000 0.994 155 D CA 1.239 55.375 54.000 0.227 0.000 0.830 155 D CB -0.430 40.521 40.800 0.252 0.000 0.959 155 D HN 0.461 nan 8.370 nan 0.000 0.452 156 W N 1.289 122.657 121.300 0.115 0.000 2.363 156 W HA -0.201 4.459 4.660 0.000 0.000 0.296 156 W C 2.047 178.600 176.519 0.056 0.000 1.212 156 W CA 1.136 58.553 57.345 0.120 0.000 1.260 156 W CB -0.154 29.422 29.460 0.193 0.000 1.131 156 W HN -0.225 nan 8.180 nan 0.000 0.530 157 V N -0.172 119.912 119.914 0.283 0.000 2.358 157 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 157 V C 2.449 178.420 176.094 -0.205 0.000 1.047 157 V CA 2.166 64.469 62.300 0.006 0.000 1.035 157 V CB -1.112 30.755 31.823 0.073 0.000 0.658 157 V HN 0.208 nan 8.190 nan 0.000 0.452 158 S N 0.036 115.694 115.700 -0.070 0.000 2.348 158 S HA -0.205 4.265 4.470 -0.000 0.000 0.221 158 S C 1.789 176.377 174.600 -0.021 0.000 1.033 158 S CA 2.178 60.359 58.200 -0.032 0.000 1.010 158 S CB -0.460 62.809 63.200 0.115 0.000 0.891 158 S HN 0.753 nan 8.310 nan 0.000 0.442 159 N N -0.055 118.625 118.700 -0.033 0.000 2.120 159 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 159 N C 1.727 177.146 175.510 -0.151 0.000 1.024 159 N CA 1.669 54.697 53.050 -0.037 0.000 0.852 159 N CB -0.291 38.177 38.487 -0.031 0.000 1.003 159 N HN 0.289 nan 8.380 nan 0.000 0.424 160 T N -0.020 114.296 114.554 -0.397 0.000 2.708 160 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 160 T C 2.051 176.624 174.700 -0.212 0.000 1.037 160 T CA 1.401 63.242 62.100 -0.431 0.000 1.146 160 T CB -0.841 67.415 68.868 -1.019 0.000 0.865 160 T HN 0.440 nan 8.240 nan 0.000 0.435 161 G N 0.111 108.670 108.800 -0.402 0.000 2.459 161 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 161 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 161 G C 1.213 176.112 174.900 -0.001 0.000 1.183 161 G CA 0.644 45.499 45.100 -0.409 0.000 0.776 161 G HN 0.480 nan 8.290 nan 0.000 0.552 162 Y N 1.172 121.492 120.300 0.032 0.000 2.509 162 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 162 Y C 3.149 179.059 175.900 0.015 0.000 1.133 162 Y CA 0.974 59.109 58.100 0.059 0.000 1.283 162 Y CB -0.621 37.846 38.460 0.011 0.000 1.001 162 Y HN 0.103 nan 8.280 nan 0.000 0.555 163 T N -0.815 113.760 114.554 0.034 0.000 2.918 163 T HA -0.224 4.126 4.350 -0.000 0.000 0.271 163 T C 0.327 174.739 174.700 -0.479 0.000 1.104 163 T CA 1.552 63.474 62.100 -0.297 0.000 1.114 163 T CB -0.422 68.116 68.868 -0.549 0.000 0.855 163 T HN 0.402 nan 8.240 nan 0.000 0.518 164 Y N -0.135 120.324 120.300 0.266 0.000 2.706 164 Y HA 0.476 5.026 4.550 0.000 0.000 0.255 164 Y C 1.426 177.539 175.900 0.355 0.000 1.163 164 Y CA -0.318 57.970 58.100 0.312 0.000 1.174 164 Y CB 0.276 39.016 38.460 0.466 0.000 1.200 164 Y HN 0.265 nan 8.280 nan 0.000 0.544 165 G N 1.357 110.387 108.800 0.382 0.000 2.496 165 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.243 165 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.243 165 G C -0.570 174.594 174.900 0.440 0.000 1.176 165 G CA -0.308 45.017 45.100 0.375 0.000 0.940 165 G HN 0.339 nan 8.290 nan 0.000 0.573 166 N N 1.073 120.018 118.700 0.408 0.000 2.406 166 N HA 0.430 5.170 4.740 -0.000 0.000 0.251 166 N C 0.829 176.514 175.510 0.292 0.000 1.069 166 N CA -0.328 52.906 53.050 0.307 0.000 0.947 166 N CB 0.403 39.112 38.487 0.369 0.000 1.111 166 N HN 0.452 nan 8.380 nan 0.000 0.497 167 F N 3.059 122.948 119.950 -0.101 0.000 2.408 167 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 167 F C 1.699 177.334 175.800 -0.274 0.000 1.090 167 F CA 0.949 58.840 58.000 -0.183 0.000 1.427 167 F CB 0.075 38.837 39.000 -0.398 0.000 1.070 167 F HN 0.746 nan 8.300 nan 0.000 0.549 168 H N -2.139 116.886 119.070 -0.076 0.000 2.431 168 H HA -0.262 4.294 4.556 -0.000 0.000 0.297 168 H C 1.284 176.434 175.328 -0.297 0.000 1.115 168 H CA 1.707 57.652 56.048 -0.172 0.000 1.277 168 H CB -0.225 29.370 29.762 -0.279 0.000 1.372 168 H HN 0.326 nan 8.280 nan 0.000 0.516 169 Y N 0.400 120.722 120.300 0.035 0.000 2.529 169 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 169 Y C 0.780 176.659 175.900 -0.034 0.000 1.177 169 Y CA -0.134 58.039 58.100 0.123 0.000 1.305 169 Y CB -0.248 38.386 38.460 0.289 0.000 1.047 169 Y HN 0.187 nan 8.280 nan 0.000 0.522 170 N N 2.856 121.134 118.700 -0.704 0.000 2.427 170 N HA -0.031 4.709 4.740 -0.000 0.000 0.269 170 N C -1.702 173.277 175.510 -0.885 0.000 1.235 170 N CA -1.072 50.940 53.050 -1.730 0.000 0.934 170 N CB 0.893 37.969 38.487 -2.352 0.000 1.121 170 N HN -0.040 nan 8.380 nan 0.000 0.480 171 P HA -0.174 nan 4.420 nan 0.000 0.217 171 P C 0.806 177.884 177.300 -0.371 0.000 1.150 171 P CA 1.105 63.943 63.100 -0.436 0.000 0.832 171 P CB 0.061 31.250 31.700 -0.851 0.000 0.787 172 A N -0.237 122.304 122.820 -0.465 0.000 1.972 172 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 172 A C 2.405 179.929 177.584 -0.101 0.000 1.169 172 A CA 1.373 53.291 52.037 -0.199 0.000 0.635 172 A CB -1.952 16.969 19.000 -0.131 0.000 0.810 172 A HN 0.249 nan 8.150 nan 0.000 0.446 173 H N -0.863 118.027 119.070 -0.299 0.000 2.423 173 H HA 0.018 4.574 4.556 0.000 0.000 0.297 173 H C 1.878 177.114 175.328 -0.155 0.000 1.075 173 H CA 1.716 57.665 56.048 -0.166 0.000 1.342 173 H CB -0.041 29.573 29.762 -0.248 0.000 1.395 173 H HN 0.485 nan 8.280 nan 0.000 0.530 174 M N -0.200 119.319 119.600 -0.136 0.000 2.200 174 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 174 M C 2.440 178.589 176.300 -0.253 0.000 1.066 174 M CA 1.029 56.214 55.300 -0.192 0.000 1.127 174 M CB 0.076 32.591 32.600 -0.142 0.000 1.379 174 M HN 0.196 nan 8.290 nan 0.000 0.420 175 I N -0.076 120.334 120.570 -0.266 0.000 2.202 175 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 175 I C 2.698 178.672 176.117 -0.238 0.000 1.091 175 I CA 1.134 62.200 61.300 -0.391 0.000 1.368 175 I CB -0.592 37.030 38.000 -0.629 0.000 1.058 175 I HN 0.243 nan 8.210 nan 0.000 0.410 176 A N 1.499 124.283 122.820 -0.059 0.000 1.859 176 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 176 A C 2.296 179.905 177.584 0.043 0.000 1.198 176 A CA 1.801 53.904 52.037 0.111 0.000 0.629 176 A CB -1.050 18.043 19.000 0.154 0.000 0.830 176 A HN 0.387 nan 8.150 nan 0.000 0.446 177 I N -0.045 120.434 120.570 -0.153 0.000 2.315 177 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 177 I C 2.585 178.431 176.117 -0.451 0.000 1.125 177 I CA 1.617 62.695 61.300 -0.370 0.000 1.392 177 I CB -0.373 37.245 38.000 -0.638 0.000 1.065 177 I HN 0.271 nan 8.210 nan 0.000 0.424 178 S N 0.373 115.871 115.700 -0.338 0.000 2.371 178 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 178 S C 1.770 176.243 174.600 -0.213 0.000 1.029 178 S CA 1.114 59.133 58.200 -0.303 0.000 0.978 178 S CB -0.252 62.701 63.200 -0.412 0.000 0.833 178 S HN 0.258 nan 8.310 nan 0.000 0.466 179 F N 0.911 120.787 119.950 -0.123 0.000 2.134 179 F HA 0.024 4.551 4.527 0.000 0.000 0.299 179 F C 1.846 177.592 175.800 -0.090 0.000 1.097 179 F CA 0.605 58.533 58.000 -0.120 0.000 1.264 179 F CB -0.811 38.086 39.000 -0.171 0.000 1.001 179 F HN 0.136 nan 8.300 nan 0.000 0.479 180 F N -0.814 119.218 119.950 0.138 0.000 2.095 180 F HA -0.239 4.288 4.527 0.000 0.000 0.298 180 F C 2.361 178.310 175.800 0.248 0.000 1.104 180 F CA 1.284 59.359 58.000 0.125 0.000 1.232 180 F CB -1.124 37.888 39.000 0.020 0.000 0.987 180 F HN -0.121 nan 8.300 nan 0.000 0.475 181 F N 0.263 120.338 119.950 0.208 0.000 2.134 181 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 181 F C 2.622 178.469 175.800 0.077 0.000 1.097 181 F CA 1.545 59.607 58.000 0.103 0.000 1.264 181 F CB -1.826 37.196 39.000 0.036 0.000 1.001 181 F HN -0.081 nan 8.300 nan 0.000 0.479 182 T N -0.217 114.494 114.554 0.262 0.000 2.777 182 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 182 T C 2.030 176.824 174.700 0.158 0.000 1.040 182 T CA 1.264 63.459 62.100 0.159 0.000 1.141 182 T CB -0.461 68.460 68.868 0.088 0.000 0.868 182 T HN 0.285 nan 8.240 nan 0.000 0.444 183 N N 1.269 120.078 118.700 0.182 0.000 2.036 183 N HA -0.191 4.549 4.740 -0.000 0.000 0.195 183 N C 2.159 177.757 175.510 0.147 0.000 1.037 183 N CA 1.715 54.855 53.050 0.150 0.000 0.855 183 N CB -0.242 38.336 38.487 0.152 0.000 1.033 183 N HN 0.385 nan 8.380 nan 0.000 0.423 184 A N 1.355 124.286 122.820 0.185 0.000 1.940 184 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 184 A C 2.225 179.871 177.584 0.104 0.000 1.176 184 A CA 1.184 53.308 52.037 0.144 0.000 0.631 184 A CB -0.757 18.334 19.000 0.151 0.000 0.814 184 A HN 0.438 nan 8.150 nan 0.000 0.446 185 L N -0.173 121.113 121.223 0.105 0.000 1.994 185 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 185 L C 2.623 179.551 176.870 0.096 0.000 1.071 185 L CA 2.508 57.401 54.840 0.089 0.000 0.745 185 L CB -0.929 41.184 42.059 0.089 0.000 0.892 185 L HN 0.305 nan 8.230 nan 0.000 0.431 186 A N -0.650 122.227 122.820 0.094 0.000 1.940 186 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 186 A C 2.265 179.889 177.584 0.065 0.000 1.176 186 A CA 1.977 54.055 52.037 0.069 0.000 0.631 186 A CB -1.050 17.978 19.000 0.046 0.000 0.814 186 A HN 0.533 nan 8.150 nan 0.000 0.446 187 L N -0.258 121.011 121.223 0.076 0.000 2.017 187 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 187 L C 2.766 179.686 176.870 0.082 0.000 1.073 187 L CA 2.171 57.062 54.840 0.085 0.000 0.745 187 L CB -0.857 41.254 42.059 0.085 0.000 0.894 187 L HN 0.356 nan 8.230 nan 0.000 0.432 188 A N -0.527 122.336 122.820 0.072 0.000 1.903 188 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 188 A C 2.270 179.892 177.584 0.063 0.000 1.191 188 A CA 2.421 54.494 52.037 0.060 0.000 0.638 188 A CB -1.001 18.035 19.000 0.061 0.000 0.823 188 A HN 0.523 nan 8.150 nan 0.000 0.451 189 L N -2.249 119.026 121.223 0.086 0.000 2.095 189 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 189 L C 2.652 179.541 176.870 0.032 0.000 1.080 189 L CA 1.542 56.440 54.840 0.097 0.000 0.759 189 L CB -0.671 41.476 42.059 0.147 0.000 0.914 189 L HN 0.637 nan 8.230 nan 0.000 0.439 190 H N 0.223 119.244 119.070 -0.082 0.000 2.353 190 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 190 H C 2.035 177.317 175.328 -0.077 0.000 1.090 190 H CA 1.636 57.605 56.048 -0.132 0.000 1.327 190 H CB -0.333 29.322 29.762 -0.179 0.000 1.383 190 H HN 0.199 nan 8.280 nan 0.000 0.508 191 G N 0.056 108.799 108.800 -0.096 0.000 2.433 191 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 191 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 191 G C 1.971 176.785 174.900 -0.142 0.000 1.186 191 G CA 1.263 46.277 45.100 -0.143 0.000 0.779 191 G HN 0.632 nan 8.290 nan 0.000 0.543 192 A N 0.176 122.951 122.820 -0.076 0.000 1.940 192 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 192 A C 2.378 179.889 177.584 -0.122 0.000 1.176 192 A CA 1.837 53.831 52.037 -0.072 0.000 0.631 192 A CB -0.441 18.550 19.000 -0.015 0.000 0.814 192 A HN 0.428 nan 8.150 nan 0.000 0.446 193 L N -0.262 120.885 121.223 -0.127 0.000 2.005 193 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 193 L C 2.470 179.239 176.870 -0.169 0.000 1.072 193 L CA 1.945 56.700 54.840 -0.142 0.000 0.744 193 L CB -0.657 41.347 42.059 -0.092 0.000 0.895 193 L HN 0.156 nan 8.230 nan 0.000 0.433 194 V N -0.135 119.645 119.914 -0.224 0.000 2.287 194 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 194 V C 2.587 178.594 176.094 -0.145 0.000 1.053 194 V CA 2.147 64.329 62.300 -0.197 0.000 1.027 194 V CB -0.618 31.034 31.823 -0.285 0.000 0.646 194 V HN 0.442 nan 8.190 nan 0.000 0.447 195 L N 0.783 121.919 121.223 -0.144 0.000 2.131 195 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 195 L C 2.625 179.428 176.870 -0.111 0.000 1.092 195 L CA 1.740 56.515 54.840 -0.108 0.000 0.759 195 L CB -0.668 41.337 42.059 -0.091 0.000 0.903 195 L HN 0.579 nan 8.230 nan 0.000 0.435 196 S N -0.427 115.190 115.700 -0.140 0.000 2.461 196 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 196 S C 2.004 176.516 174.600 -0.147 0.000 1.005 196 S CA 0.598 58.702 58.200 -0.160 0.000 0.942 196 S CB -0.009 63.041 63.200 -0.250 0.000 0.776 196 S HN 0.328 nan 8.310 nan 0.000 0.514 197 A N 1.605 124.346 122.820 -0.131 0.000 1.911 197 A HA 0.639 4.959 4.320 -0.000 0.000 0.212 197 A C 2.408 179.929 177.584 -0.105 0.000 1.189 197 A CA 0.952 52.919 52.037 -0.116 0.000 0.639 197 A CB -1.188 17.764 19.000 -0.081 0.000 0.839 197 A HN 0.800 nan 8.150 nan 0.000 0.449 198 A N -0.417 122.349 122.820 -0.090 0.000 2.066 198 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 198 A C 0.799 178.341 177.584 -0.070 0.000 1.157 198 A CA 0.701 52.694 52.037 -0.073 0.000 0.670 198 A CB -0.172 18.789 19.000 -0.064 0.000 0.804 198 A HN 0.483 nan 8.150 nan 0.000 0.453 199 N N 0.782 119.436 118.700 -0.077 0.000 2.791 199 N HA 0.229 4.969 4.740 -0.000 0.000 0.265 199 N C -2.995 172.472 175.510 -0.073 0.000 1.580 199 N CA -0.799 52.211 53.050 -0.066 0.000 0.809 199 N CB 1.436 39.888 38.487 -0.058 0.000 1.178 199 N HN 0.313 nan 8.380 nan 0.000 0.499 200 P HA 0.113 nan 4.420 nan 0.000 0.293 200 P C 0.056 177.321 177.300 -0.058 0.000 1.298 200 P CA -0.215 62.837 63.100 -0.080 0.000 0.757 200 P CB 1.179 32.823 31.700 -0.094 0.000 1.262 201 E N -0.053 120.118 120.200 -0.049 0.000 2.442 201 E HA -0.048 4.302 4.350 -0.000 0.000 0.262 201 E C 0.518 177.100 176.600 -0.029 0.000 1.004 201 E CA 0.086 56.466 56.400 -0.033 0.000 0.928 201 E CB 0.204 29.890 29.700 -0.022 0.000 0.937 201 E HN 0.169 nan 8.360 nan 0.000 0.446 202 K N 1.991 122.377 120.400 -0.023 0.000 2.477 202 K HA -0.182 4.138 4.320 -0.000 0.000 0.275 202 K C 0.705 177.294 176.600 -0.019 0.000 1.054 202 K CA 1.203 57.478 56.287 -0.020 0.000 1.135 202 K CB -0.244 32.247 32.500 -0.015 0.000 0.854 202 K HN 0.819 nan 8.250 nan 0.000 0.484 203 G N 3.344 112.132 108.800 -0.020 0.000 2.225 203 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 203 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 203 G C -0.038 174.850 174.900 -0.021 0.000 0.988 203 G CA 0.324 45.413 45.100 -0.018 0.000 0.625 203 G HN 0.608 nan 8.290 nan 0.000 0.527 204 K N 0.926 121.309 120.400 -0.028 0.000 2.107 204 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 204 K C 0.353 176.927 176.600 -0.044 0.000 1.012 204 K CA -0.452 55.815 56.287 -0.034 0.000 0.920 204 K CB 0.850 33.325 32.500 -0.042 0.000 1.033 204 K HN 0.428 nan 8.250 nan 0.000 0.478 205 E N 1.181 121.352 120.200 -0.049 0.000 2.383 205 E HA 0.048 4.398 4.350 -0.000 0.000 0.264 205 E C -0.058 176.488 176.600 -0.091 0.000 1.050 205 E CA -0.165 56.201 56.400 -0.057 0.000 0.896 205 E CB 0.530 30.202 29.700 -0.046 0.000 0.982 205 E HN 0.282 nan 8.360 nan 0.000 0.424 206 M N 2.328 121.878 119.600 -0.083 0.000 2.226 206 M HA -0.153 4.327 4.480 -0.000 0.000 0.377 206 M C 0.478 176.677 176.300 -0.167 0.000 1.309 206 M CA 0.938 56.176 55.300 -0.103 0.000 0.874 206 M CB 0.144 32.702 32.600 -0.071 0.000 1.902 206 M HN 0.359 nan 8.290 nan 0.000 0.485 207 R N 1.080 121.436 120.500 -0.240 0.000 2.652 207 R HA 0.359 4.699 4.340 -0.000 0.000 0.271 207 R C 0.210 176.404 176.300 -0.178 0.000 1.129 207 R CA 0.058 55.891 56.100 -0.445 0.000 1.200 207 R CB 0.674 30.670 30.300 -0.506 0.000 1.146 207 R HN 0.748 nan 8.270 nan 0.000 0.581 208 T N -2.523 112.039 114.554 0.014 0.000 2.940 208 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 208 T C -1.935 172.858 174.700 0.155 0.000 1.045 208 T CA -1.948 60.233 62.100 0.136 0.000 1.018 208 T CB 1.639 70.624 68.868 0.195 0.000 1.151 208 T HN 0.283 nan 8.240 nan 0.000 0.529 209 P HA -0.165 nan 4.420 nan 0.000 0.218 209 P C 0.742 178.090 177.300 0.081 0.000 1.154 209 P CA 1.537 64.680 63.100 0.073 0.000 0.872 209 P CB -0.225 31.502 31.700 0.046 0.000 0.790 210 D N -1.171 119.273 120.400 0.072 0.000 2.149 210 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 210 D C 1.848 178.148 176.300 -0.001 0.000 1.001 210 D CA 1.441 55.450 54.000 0.014 0.000 0.849 210 D CB -1.258 39.520 40.800 -0.036 0.000 0.939 210 D HN 0.401 nan 8.370 nan 0.000 0.449 211 H N 0.136 119.231 119.070 0.042 0.000 2.457 211 H HA 0.035 4.591 4.556 -0.000 0.000 0.294 211 H C 1.883 177.276 175.328 0.110 0.000 1.064 211 H CA 1.132 57.219 56.048 0.065 0.000 1.330 211 H CB 0.097 29.883 29.762 0.039 0.000 1.395 211 H HN 0.288 nan 8.280 nan 0.000 0.541 212 E N 0.212 120.532 120.200 0.201 0.000 2.028 212 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 212 E C 1.559 178.283 176.600 0.205 0.000 0.984 212 E CA 0.997 57.502 56.400 0.176 0.000 0.800 212 E CB 0.099 29.851 29.700 0.086 0.000 0.758 212 E HN 0.463 nan 8.360 nan 0.000 0.448 213 D N 0.501 120.970 120.400 0.115 0.000 2.127 213 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 213 D C 2.057 178.422 176.300 0.108 0.000 1.000 213 D CA 1.683 55.730 54.000 0.078 0.000 0.839 213 D CB -0.677 40.133 40.800 0.018 0.000 0.955 213 D HN 0.094 nan 8.370 nan 0.000 0.446 214 T N 0.664 115.271 114.554 0.089 0.000 2.665 214 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 214 T C 1.743 176.519 174.700 0.127 0.000 1.035 214 T CA 1.180 63.322 62.100 0.070 0.000 1.151 214 T CB -0.595 68.282 68.868 0.015 0.000 0.862 214 T HN 0.168 nan 8.240 nan 0.000 0.438 215 F N 0.701 120.705 119.950 0.089 0.000 2.126 215 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 215 F C 1.847 177.716 175.800 0.115 0.000 1.096 215 F CA 1.054 59.118 58.000 0.106 0.000 1.255 215 F CB -0.436 38.651 39.000 0.145 0.000 0.997 215 F HN 0.087 nan 8.300 nan 0.000 0.479 216 F N 0.970 120.908 119.950 -0.020 0.000 2.149 216 F HA 0.013 4.540 4.527 0.000 0.000 0.294 216 F C 2.577 178.284 175.800 -0.154 0.000 1.095 216 F CA 1.458 59.380 58.000 -0.129 0.000 1.276 216 F CB -0.644 38.381 39.000 0.041 0.000 1.023 216 F HN -0.224 nan 8.300 nan 0.000 0.480 217 R N 0.080 120.595 120.500 0.024 0.000 2.119 217 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 217 R C 1.813 178.047 176.300 -0.110 0.000 1.146 217 R CA 1.825 57.909 56.100 -0.027 0.000 0.962 217 R CB -0.628 29.672 30.300 0.000 0.000 0.863 217 R HN 0.230 nan 8.270 nan 0.000 0.442 218 D N 0.310 120.617 120.400 -0.154 0.000 2.144 218 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 218 D C 1.744 177.877 176.300 -0.280 0.000 0.984 218 D CA 0.865 54.754 54.000 -0.185 0.000 0.834 218 D CB -0.045 40.655 40.800 -0.167 0.000 0.955 218 D HN 0.064 nan 8.370 nan 0.000 0.465 219 L N -0.066 120.871 121.223 -0.475 0.000 2.095 219 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 219 L C 1.802 178.436 176.870 -0.392 0.000 1.080 219 L CA 1.198 55.713 54.840 -0.542 0.000 0.759 219 L CB 0.182 41.693 42.059 -0.914 0.000 0.914 219 L HN 0.065 nan 8.230 nan 0.000 0.439 220 V N -4.842 114.847 119.914 -0.375 0.000 3.382 220 V HA 0.597 4.717 4.120 -0.000 0.000 0.296 220 V C 1.113 177.161 176.094 -0.077 0.000 1.529 220 V CA 0.297 62.465 62.300 -0.220 0.000 1.048 220 V CB -0.050 31.633 31.823 -0.232 0.000 0.878 220 V HN 0.473 nan 8.190 nan 0.000 0.442 221 G N -0.086 108.680 108.800 -0.057 0.000 2.159 221 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 221 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 221 G C -0.364 174.630 174.900 0.157 0.000 0.977 221 G CA 0.660 45.776 45.100 0.027 0.000 0.652 221 G HN 1.308 nan 8.290 nan 0.000 0.531 222 Y N 0.208 120.521 120.300 0.022 0.000 2.571 222 Y HA 0.685 5.235 4.550 -0.000 0.000 0.341 222 Y C -0.612 175.402 175.900 0.189 0.000 1.076 222 Y CA -0.872 57.279 58.100 0.083 0.000 1.029 222 Y CB 2.100 40.608 38.460 0.080 0.000 1.308 222 Y HN 0.637 nan 8.280 nan 0.000 0.461 223 S N 5.301 120.596 115.700 -0.675 0.000 2.619 223 S HA 0.369 4.839 4.470 -0.000 0.000 0.280 223 S C 0.030 174.073 174.600 -0.928 0.000 1.150 223 S CA -0.669 57.248 58.200 -0.472 0.000 0.978 223 S CB 1.045 64.151 63.200 -0.158 0.000 1.041 223 S HN 0.878 nan 8.310 nan 0.000 0.485 224 I N 4.295 124.553 120.570 -0.519 0.000 2.830 224 I HA 0.278 4.448 4.170 -0.000 0.000 0.263 224 I C 1.044 177.065 176.117 -0.161 0.000 1.230 224 I CA 1.571 62.717 61.300 -0.257 0.000 1.480 224 I CB -0.433 37.590 38.000 0.038 0.000 1.095 224 I HN 1.095 nan 8.210 nan 0.000 0.455 225 G N -0.164 108.536 108.800 -0.167 0.000 2.685 225 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.387 225 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.387 225 G C 0.417 175.290 174.900 -0.045 0.000 1.324 225 G CA -0.012 45.038 45.100 -0.084 0.000 0.878 225 G HN 0.302 nan 8.290 nan 0.000 0.527 226 T N -2.099 112.458 114.554 0.004 0.000 3.031 226 T HA 0.243 4.593 4.350 -0.000 0.000 0.254 226 T C 2.442 177.213 174.700 0.118 0.000 1.060 226 T CA 1.788 63.930 62.100 0.069 0.000 1.135 226 T CB -0.031 68.896 68.868 0.100 0.000 0.896 226 T HN 1.108 nan 8.240 nan 0.000 0.472 227 L N 2.358 123.617 121.223 0.059 0.000 2.056 227 L HA 0.313 4.653 4.340 -0.000 0.000 0.207 227 L C 2.654 179.545 176.870 0.036 0.000 1.078 227 L CA 2.017 56.888 54.840 0.051 0.000 0.749 227 L CB -1.243 40.828 42.059 0.019 0.000 0.901 227 L HN 0.402 nan 8.230 nan 0.000 0.433 228 G N -0.475 108.329 108.800 0.008 0.000 2.421 228 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 228 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 228 G C 1.613 176.482 174.900 -0.050 0.000 1.171 228 G CA 0.971 46.069 45.100 -0.002 0.000 0.775 228 G HN 0.412 nan 8.290 nan 0.000 0.543 229 I N 0.297 120.788 120.570 -0.131 0.000 2.361 229 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 229 I C 2.343 178.225 176.117 -0.393 0.000 1.133 229 I CA 1.257 62.385 61.300 -0.288 0.000 1.413 229 I CB -0.256 37.486 38.000 -0.429 0.000 1.073 229 I HN 0.280 nan 8.210 nan 0.000 0.424 230 H N -0.671 118.278 119.070 -0.203 0.000 2.415 230 H HA 0.116 4.672 4.556 0.000 0.000 0.297 230 H C 2.337 177.602 175.328 -0.105 0.000 1.048 230 H CA 0.998 56.930 56.048 -0.194 0.000 1.365 230 H CB -0.039 29.623 29.762 -0.168 0.000 1.421 230 H HN 0.150 nan 8.280 nan 0.000 0.533 231 R N 0.055 120.565 120.500 0.017 0.000 2.091 231 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 231 R C 2.002 178.296 176.300 -0.010 0.000 1.136 231 R CA 1.379 57.486 56.100 0.011 0.000 0.959 231 R CB -0.358 29.952 30.300 0.018 0.000 0.856 231 R HN 0.192 nan 8.270 nan 0.000 0.437 232 L N 0.053 121.257 121.223 -0.033 0.000 1.994 232 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 232 L C 2.173 179.025 176.870 -0.030 0.000 1.071 232 L CA 2.264 57.092 54.840 -0.021 0.000 0.745 232 L CB -1.031 41.016 42.059 -0.020 0.000 0.892 232 L HN 0.200 nan 8.230 nan 0.000 0.431 233 G N -0.527 108.231 108.800 -0.070 0.000 2.421 233 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 233 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 233 G C 1.584 176.463 174.900 -0.035 0.000 1.171 233 G CA 0.946 46.016 45.100 -0.050 0.000 0.775 233 G HN 0.387 nan 8.290 nan 0.000 0.543 234 L N 0.319 121.524 121.223 -0.030 0.000 1.990 234 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 234 L C 2.670 179.483 176.870 -0.095 0.000 1.072 234 L CA 1.991 56.810 54.840 -0.035 0.000 0.755 234 L CB -0.784 41.281 42.059 0.011 0.000 0.889 234 L HN 0.248 nan 8.230 nan 0.000 0.432 235 L N -1.183 119.992 121.223 -0.080 0.000 1.989 235 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 235 L C 2.407 179.169 176.870 -0.180 0.000 1.071 235 L CA 1.819 56.585 54.840 -0.123 0.000 0.749 235 L CB -0.457 41.567 42.059 -0.057 0.000 0.890 235 L HN 0.295 nan 8.230 nan 0.000 0.431 236 L N -0.706 120.470 121.223 -0.077 0.000 2.012 236 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 236 L C 2.680 179.467 176.870 -0.137 0.000 1.073 236 L CA 1.763 56.593 54.840 -0.017 0.000 0.748 236 L CB -0.779 41.347 42.059 0.111 0.000 0.891 236 L HN 0.549 nan 8.230 nan 0.000 0.431 237 S N -0.728 114.894 115.700 -0.129 0.000 2.425 237 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 237 S C 1.935 176.398 174.600 -0.228 0.000 1.024 237 S CA 0.349 58.456 58.200 -0.154 0.000 0.951 237 S CB -0.464 62.708 63.200 -0.046 0.000 0.796 237 S HN 0.300 nan 8.310 nan 0.000 0.498 238 L N 1.390 122.439 121.223 -0.290 0.000 2.056 238 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 238 L C 2.846 179.536 176.870 -0.300 0.000 1.078 238 L CA 1.308 55.874 54.840 -0.456 0.000 0.749 238 L CB -0.889 40.689 42.059 -0.801 0.000 0.901 238 L HN 0.364 nan 8.230 nan 0.000 0.433 239 S N 0.036 115.504 115.700 -0.387 0.000 2.368 239 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 239 S C 2.203 176.649 174.600 -0.257 0.000 1.030 239 S CA 1.153 59.079 58.200 -0.457 0.000 0.999 239 S CB -0.212 62.234 63.200 -1.256 0.000 0.844 239 S HN 0.491 nan 8.310 nan 0.000 0.459 240 A N 0.813 123.411 122.820 -0.371 0.000 1.948 240 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 240 A C 2.260 179.693 177.584 -0.252 0.000 1.177 240 A CA 1.758 53.524 52.037 -0.452 0.000 0.636 240 A CB -0.715 17.499 19.000 -1.311 0.000 0.815 240 A HN 0.383 nan 8.150 nan 0.000 0.449 241 V N -1.825 118.028 119.914 -0.101 0.000 2.725 241 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 241 V C 2.114 178.321 176.094 0.189 0.000 1.058 241 V CA 1.336 63.707 62.300 0.118 0.000 1.080 241 V CB -0.745 31.184 31.823 0.177 0.000 0.713 241 V HN 0.616 nan 8.190 nan 0.000 0.465 242 F N 1.057 121.043 119.950 0.060 0.000 2.069 242 F HA -0.209 4.318 4.527 0.000 0.000 0.298 242 F C 1.944 177.668 175.800 -0.127 0.000 1.113 242 F CA 1.912 59.883 58.000 -0.049 0.000 1.214 242 F CB -0.455 38.456 39.000 -0.150 0.000 0.978 242 F HN 0.176 nan 8.300 nan 0.000 0.474 243 F N 0.118 120.060 119.950 -0.015 0.000 2.502 243 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 243 F C 2.514 178.282 175.800 -0.053 0.000 1.111 243 F CA 1.111 59.056 58.000 -0.092 0.000 1.445 243 F CB -0.887 38.173 39.000 0.099 0.000 1.081 243 F HN -0.072 nan 8.300 nan 0.000 0.558 244 S N -0.024 115.776 115.700 0.167 0.000 2.357 244 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 244 S C 2.453 177.124 174.600 0.118 0.000 1.031 244 S CA 0.978 59.297 58.200 0.200 0.000 0.982 244 S CB -0.649 62.723 63.200 0.286 0.000 0.853 244 S HN 0.358 nan 8.310 nan 0.000 0.458 245 A N 1.794 124.630 122.820 0.027 0.000 1.883 245 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 245 A C 2.113 179.650 177.584 -0.078 0.000 1.186 245 A CA 1.204 53.237 52.037 -0.007 0.000 0.624 245 A CB -0.929 18.043 19.000 -0.047 0.000 0.822 245 A HN 0.440 nan 8.150 nan 0.000 0.444 246 L N 0.256 121.314 121.223 -0.275 0.000 2.013 246 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 246 L C 2.879 179.706 176.870 -0.070 0.000 1.073 246 L CA 2.356 57.035 54.840 -0.269 0.000 0.753 246 L CB -0.552 41.234 42.059 -0.456 0.000 0.890 246 L HN 0.789 nan 8.230 nan 0.000 0.432 247 C N -0.946 118.352 119.300 -0.003 0.000 2.437 247 C HA -0.084 4.376 4.460 -0.000 0.000 0.283 247 C C 2.438 177.506 174.990 0.130 0.000 1.424 247 C CA -0.023 59.003 59.018 0.014 0.000 1.782 247 C CB -0.409 27.365 27.740 0.058 0.000 1.833 247 C HN 0.515 nan 8.230 nan 0.000 0.532 248 M N -0.300 119.401 119.600 0.169 0.000 2.615 248 M HA 0.232 4.712 4.480 -0.000 0.000 0.262 248 M C 1.901 178.309 176.300 0.181 0.000 1.198 248 M CA 0.595 56.034 55.300 0.231 0.000 1.165 248 M CB -0.877 31.878 32.600 0.258 0.000 1.310 248 M HN 0.382 nan 8.290 nan 0.000 0.494 249 I N 2.071 122.716 120.570 0.124 0.000 2.493 249 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 249 I C 2.064 178.242 176.117 0.102 0.000 1.160 249 I CA 1.116 62.480 61.300 0.106 0.000 1.445 249 I CB -0.290 37.740 38.000 0.051 0.000 1.086 249 I HN 0.296 nan 8.210 nan 0.000 0.433 250 I N -3.351 117.288 120.570 0.116 0.000 3.226 250 I HA 0.085 4.255 4.170 -0.000 0.000 0.277 250 I C 0.367 176.620 176.117 0.227 0.000 1.243 250 I CA 0.218 61.612 61.300 0.157 0.000 1.459 250 I CB -0.792 37.301 38.000 0.154 0.000 1.093 250 I HN -0.074 nan 8.210 nan 0.000 0.453 251 T N 2.675 117.366 114.554 0.228 0.000 2.749 251 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 251 T C 0.934 175.660 174.700 0.044 0.000 0.936 251 T CA 0.554 62.739 62.100 0.143 0.000 1.060 251 T CB 1.055 70.043 68.868 0.201 0.000 0.904 251 T HN 0.664 nan 8.240 nan 0.000 0.500 252 G N 2.849 111.690 108.800 0.069 0.000 2.175 252 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 252 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 252 G C 0.737 175.720 174.900 0.139 0.000 0.982 252 G CA 0.945 46.144 45.100 0.165 0.000 0.641 252 G HN 0.937 nan 8.290 nan 0.000 0.527 253 T N -2.099 112.556 114.554 0.167 0.000 3.429 253 T HA 0.398 4.748 4.350 -0.000 0.000 0.212 253 T C 2.401 177.209 174.700 0.181 0.000 0.980 253 T CA 1.015 63.205 62.100 0.149 0.000 1.201 253 T CB -0.412 68.512 68.868 0.094 0.000 1.289 253 T HN 0.951 nan 8.240 nan 0.000 0.346 254 I N -2.429 118.218 120.570 0.128 0.000 2.876 254 I HA 0.352 4.521 4.170 -0.000 0.000 0.264 254 I C 0.586 176.715 176.117 0.020 0.000 1.204 254 I CA -0.075 61.279 61.300 0.090 0.000 1.485 254 I CB 0.273 38.332 38.000 0.099 0.000 1.103 254 I HN 0.372 nan 8.210 nan 0.000 0.446 255 W N 2.600 123.763 121.300 -0.227 0.000 2.900 255 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 255 W C -1.554 174.692 176.519 -0.456 0.000 1.064 255 W CA -0.899 56.126 57.345 -0.534 0.000 1.237 255 W CB 2.030 31.048 29.460 -0.736 0.000 1.391 255 W HN 0.157 nan 8.180 nan 0.000 0.468 256 F N 1.418 120.880 119.950 -0.813 0.000 2.960 256 F HA 0.361 4.888 4.527 -0.000 0.000 0.345 256 F C 0.155 175.733 175.800 -0.371 0.000 1.147 256 F CA -0.738 57.072 58.000 -0.316 0.000 1.099 256 F CB -0.401 38.531 39.000 -0.113 0.000 1.219 256 F HN -0.113 nan 8.300 nan 0.000 0.525 257 D N 0.778 120.603 120.400 -0.959 0.000 2.539 257 D HA 0.149 4.789 4.640 -0.000 0.000 0.280 257 D C -0.027 176.270 176.300 -0.006 0.000 1.208 257 D CA -0.336 53.401 54.000 -0.438 0.000 1.088 257 D CB 0.424 40.849 40.800 -0.625 0.000 1.149 257 D HN 0.025 nan 8.370 nan 0.000 0.596 258 Q N -0.013 119.887 119.800 0.168 0.000 2.289 258 Q HA -0.030 4.310 4.340 -0.000 0.000 0.273 258 Q C 0.725 177.090 176.000 0.607 0.000 1.029 258 Q CA 0.237 56.256 55.803 0.360 0.000 0.896 258 Q CB 0.608 29.500 28.738 0.256 0.000 1.182 258 Q HN 0.549 nan 8.270 nan 0.000 0.385 259 W N 2.101 123.754 121.300 0.588 0.000 2.374 259 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 259 W C 2.078 178.830 176.519 0.388 0.000 1.218 259 W CA 0.686 58.248 57.345 0.362 0.000 1.245 259 W CB -0.011 29.494 29.460 0.075 0.000 1.126 259 W HN 0.543 nan 8.180 nan 0.000 0.545 260 V N 1.029 121.248 119.914 0.509 0.000 2.370 260 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 260 V C 1.613 177.914 176.094 0.346 0.000 1.068 260 V CA 2.478 64.853 62.300 0.125 0.000 1.061 260 V CB -0.470 31.139 31.823 -0.357 0.000 0.656 260 V HN 0.099 nan 8.190 nan 0.000 0.455 261 D N -1.672 118.970 120.400 0.403 0.000 2.312 261 D HA -0.176 4.464 4.640 -0.000 0.000 0.211 261 D C 1.584 178.142 176.300 0.430 0.000 0.964 261 D CA 1.159 55.391 54.000 0.385 0.000 0.877 261 D CB -0.279 40.733 40.800 0.353 0.000 0.924 261 D HN 0.809 nan 8.370 nan 0.000 0.515 262 W N 0.511 121.899 121.300 0.145 0.000 2.350 262 W HA -0.204 4.456 4.660 -0.000 0.000 0.289 262 W C 1.193 177.683 176.519 -0.048 0.000 1.215 262 W CA 0.949 58.143 57.345 -0.251 0.000 1.236 262 W CB -0.460 28.503 29.460 -0.828 0.000 1.130 262 W HN -0.036 nan 8.180 nan 0.000 0.541 263 W N 0.517 121.954 121.300 0.227 0.000 2.825 263 W HA -0.017 4.643 4.660 -0.000 0.000 0.243 263 W C 2.298 178.720 176.519 -0.162 0.000 1.293 263 W CA 0.880 58.226 57.345 0.002 0.000 1.403 263 W CB -0.719 28.819 29.460 0.130 0.000 1.134 263 W HN -0.003 nan 8.180 nan 0.000 0.666 264 Q N 0.198 120.056 119.800 0.096 0.000 2.224 264 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 264 Q C 2.198 178.203 176.000 0.010 0.000 0.970 264 Q CA 1.631 57.474 55.803 0.066 0.000 0.865 264 Q CB -0.853 27.948 28.738 0.106 0.000 0.922 264 Q HN 0.653 nan 8.270 nan 0.000 0.445 265 W N 0.154 121.374 121.300 -0.133 0.000 2.331 265 W HA -0.235 4.425 4.660 -0.000 0.000 0.291 265 W C 1.429 177.923 176.519 -0.043 0.000 1.214 265 W CA 0.433 57.681 57.345 -0.161 0.000 1.228 265 W CB -1.103 28.159 29.460 -0.330 0.000 1.135 265 W HN 0.312 nan 8.180 nan 0.000 0.537 266 W N 2.286 122.981 121.300 -1.008 0.000 2.407 266 W HA -0.151 4.509 4.660 -0.000 0.000 0.305 266 W C 2.113 178.533 176.519 -0.166 0.000 1.196 266 W CA 2.164 58.991 57.345 -0.863 0.000 1.311 266 W CB -0.687 28.209 29.460 -0.940 0.000 1.135 266 W HN -0.228 nan 8.180 nan 0.000 0.514 267 V N 1.704 121.623 119.914 0.008 0.000 2.427 267 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 267 V C 1.816 177.926 176.094 0.028 0.000 1.051 267 V CA 1.730 64.037 62.300 0.012 0.000 1.048 267 V CB -0.722 31.120 31.823 0.031 0.000 0.666 267 V HN 0.032 nan 8.190 nan 0.000 0.456 268 K N 0.359 120.749 120.400 -0.017 0.000 2.596 268 K HA 0.261 4.581 4.320 -0.000 0.000 0.211 268 K C -0.024 176.473 176.600 -0.172 0.000 1.046 268 K CA -0.087 56.170 56.287 -0.049 0.000 1.202 268 K CB -0.026 32.463 32.500 -0.017 0.000 0.925 268 K HN 0.383 nan 8.250 nan 0.000 0.486 269 L N 2.243 123.264 121.223 -0.337 0.000 2.367 269 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 269 L C -1.222 175.102 176.870 -0.911 0.000 1.129 269 L CA -1.601 52.749 54.840 -0.817 0.000 0.839 269 L CB 0.513 41.673 42.059 -1.498 0.000 1.133 269 L HN -0.086 nan 8.230 nan 0.000 0.453 270 P HA -0.260 nan 4.420 nan 0.000 0.219 270 P C 1.189 178.287 177.300 -0.338 0.000 1.161 270 P CA 1.909 64.776 63.100 -0.388 0.000 0.909 270 P CB -0.220 31.344 31.700 -0.228 0.000 0.793 271 W N -0.603 120.484 121.300 -0.356 0.000 2.468 271 W HA -0.051 4.609 4.660 -0.000 0.000 0.262 271 W C 1.097 177.515 176.519 -0.168 0.000 1.241 271 W CA 0.640 57.799 57.345 -0.309 0.000 1.232 271 W CB -1.856 27.365 29.460 -0.398 0.000 1.124 271 W HN 0.216 nan 8.180 nan 0.000 0.597 272 W N -2.150 119.063 121.300 -0.146 0.000 2.079 272 W HA 0.642 5.302 4.660 -0.000 0.000 0.285 272 W C 1.569 178.004 176.519 -0.139 0.000 0.891 272 W CA -1.021 56.278 57.345 -0.077 0.000 1.308 272 W CB -1.146 28.295 29.460 -0.032 0.000 1.047 272 W HN -0.085 nan 8.180 nan 0.000 0.522 273 A N 1.822 124.728 122.820 0.144 0.000 1.997 273 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 273 A C 1.792 179.408 177.584 0.053 0.000 1.172 273 A CA 2.333 54.416 52.037 0.077 0.000 0.645 273 A CB -0.579 18.390 19.000 -0.052 0.000 0.813 273 A HN 0.389 nan 8.150 nan 0.000 0.454 274 N N -1.001 117.731 118.700 0.052 0.000 2.294 274 N HA 0.194 4.934 4.740 -0.000 0.000 0.186 274 N C 0.152 175.690 175.510 0.047 0.000 1.107 274 N CA -0.066 53.006 53.050 0.036 0.000 0.884 274 N CB 0.198 38.697 38.487 0.021 0.000 1.030 274 N HN 0.450 nan 8.380 nan 0.000 0.482 275 I N 3.909 124.523 120.570 0.075 0.000 2.752 275 I HA -0.012 4.158 4.170 -0.000 0.000 0.289 275 I C -1.695 174.447 176.117 0.041 0.000 1.197 275 I CA -0.839 60.502 61.300 0.069 0.000 1.432 275 I CB 0.039 38.103 38.000 0.106 0.000 1.359 275 I HN -0.082 nan 8.210 nan 0.000 0.571 276 P HA 0.496 nan 4.420 nan 0.000 0.280 276 P C 0.006 177.312 177.300 0.011 0.000 1.272 276 P CA 0.081 63.191 63.100 0.017 0.000 0.819 276 P CB 1.264 32.973 31.700 0.015 0.000 1.122 277 G N -1.423 107.380 108.800 0.004 0.000 2.710 277 G HA2 0.380 4.340 3.960 -0.000 0.000 0.668 277 G HA3 0.380 4.340 3.960 -0.000 0.000 0.668 277 G C 0.037 174.930 174.900 -0.012 0.000 1.320 277 G CA 0.077 45.176 45.100 -0.002 0.000 0.860 277 G HN 1.134 nan 8.290 nan 0.000 0.538 278 G N -1.429 107.362 108.800 -0.016 0.000 2.562 278 G HA2 0.041 4.001 3.960 -0.000 0.000 0.250 278 G HA3 0.041 4.001 3.960 -0.000 0.000 0.250 278 G C 0.953 175.839 174.900 -0.023 0.000 1.269 278 G CA 0.689 45.773 45.100 -0.027 0.000 0.919 278 G HN 1.637 nan 8.290 nan 0.000 0.574 279 I N 0.721 121.273 120.570 -0.030 0.000 2.628 279 I HA 0.052 4.222 4.170 -0.000 0.000 0.255 279 I C 2.043 178.149 176.117 -0.018 0.000 1.119 279 I CA 1.241 62.528 61.300 -0.022 0.000 1.448 279 I CB -0.950 37.036 38.000 -0.023 0.000 1.133 279 I HN 0.468 nan 8.210 nan 0.000 0.438 280 N N 0.954 119.639 118.700 -0.025 0.000 2.280 280 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 280 N C 0.784 176.287 175.510 -0.012 0.000 1.109 280 N CA 0.212 53.251 53.050 -0.018 0.000 0.855 280 N CB 1.265 39.738 38.487 -0.023 0.000 0.974 280 N HN 0.297 nan 8.380 nan 0.000 0.482 281 G N 0.000 108.792 108.800 -0.013 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925