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 1ry5_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 HENTFFRDLV 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 0.000 177.523 177.584 -0.102 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 L N 0.693 121.840 121.223 -0.128 0.000 2.354 2 L HA 0.661 5.001 4.340 -0.000 0.000 0.264 2 L C 0.087 176.826 176.870 -0.219 0.000 1.008 2 L CA -0.355 54.376 54.840 -0.182 0.000 0.819 2 L CB 1.592 43.540 42.059 -0.186 0.000 1.339 2 L HN 0.748 nan 8.230 nan 0.000 0.420 3 L N 0.606 121.635 121.223 -0.323 0.000 2.473 3 L HA 0.128 4.468 4.340 -0.000 0.000 0.268 3 L C 1.556 178.156 176.870 -0.451 0.000 1.215 3 L CA 0.118 54.672 54.840 -0.477 0.000 0.823 3 L CB 0.817 42.356 42.059 -0.867 0.000 1.099 3 L HN 0.952 nan 8.230 nan 0.000 0.483 4 S N 1.091 116.567 115.700 -0.373 0.000 2.419 4 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 4 S C 1.110 175.663 174.600 -0.079 0.000 1.019 4 S CA 1.369 59.468 58.200 -0.167 0.000 0.982 4 S CB -0.493 62.680 63.200 -0.045 0.000 0.789 4 S HN 0.657 nan 8.310 nan 0.000 0.490 5 F N 0.502 120.466 119.950 0.023 0.000 2.653 5 F HA 0.587 5.114 4.527 -0.000 0.000 0.304 5 F C 1.606 177.484 175.800 0.130 0.000 1.092 5 F CA -0.946 57.092 58.000 0.063 0.000 1.279 5 F CB -0.385 38.671 39.000 0.093 0.000 1.044 5 F HN 0.195 nan 8.300 nan 0.000 0.564 6 E N 1.411 121.592 120.200 -0.032 0.000 2.107 6 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 6 E C 2.353 179.002 176.600 0.082 0.000 0.982 6 E CA 0.558 57.003 56.400 0.074 0.000 0.809 6 E CB -0.075 29.516 29.700 -0.182 0.000 0.756 6 E HN 0.450 nan 8.360 nan 0.000 0.459 7 R N 1.145 121.628 120.500 -0.027 0.000 2.103 7 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 7 R C 2.327 178.590 176.300 -0.061 0.000 1.142 7 R CA 2.248 58.306 56.100 -0.070 0.000 0.960 7 R CB -0.244 30.013 30.300 -0.072 0.000 0.858 7 R HN 0.147 nan 8.270 nan 0.000 0.439 8 K N -1.181 119.160 120.400 -0.099 0.000 2.360 8 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 8 K C 1.050 177.498 176.600 -0.253 0.000 1.046 8 K CA 1.568 57.725 56.287 -0.217 0.000 0.945 8 K CB -0.200 32.095 32.500 -0.342 0.000 0.750 8 K HN 0.319 nan 8.250 nan 0.000 0.464 9 Y N 1.133 121.440 120.300 0.011 0.000 2.500 9 Y HA 0.198 4.747 4.550 -0.000 0.000 0.270 9 Y C 0.761 176.687 175.900 0.043 0.000 1.134 9 Y CA -0.266 57.854 58.100 0.033 0.000 1.293 9 Y CB 0.344 38.835 38.460 0.052 0.000 1.063 9 Y HN -0.146 nan 8.280 nan 0.000 0.534 10 R N 1.960 122.508 120.500 0.081 0.000 4.556 10 R HA 0.166 4.505 4.340 -0.000 0.000 0.197 10 R C -0.316 176.089 176.300 0.175 0.000 1.791 10 R CA -0.133 55.960 56.100 -0.011 0.000 1.526 10 R CB -0.558 29.446 30.300 -0.493 0.000 1.410 10 R HN 0.093 nan 8.270 nan 0.000 0.826 11 V N -1.565 118.498 119.914 0.249 0.000 3.096 11 V HA 0.645 4.765 4.120 -0.000 0.000 0.319 11 V C -2.396 173.856 176.094 0.263 0.000 1.082 11 V CA -2.796 59.627 62.300 0.205 0.000 1.022 11 V CB 1.479 33.377 31.823 0.126 0.000 1.103 11 V HN 0.142 nan 8.190 nan 0.000 0.455 12 P HA 0.646 nan 4.420 nan 0.000 0.276 12 P C 0.092 177.468 177.300 0.127 0.000 1.244 12 P CA 1.024 64.226 63.100 0.171 0.000 0.801 12 P CB 0.839 32.617 31.700 0.131 0.000 1.006 13 G N -0.480 108.385 108.800 0.107 0.000 2.587 13 G HA2 0.390 4.350 3.960 -0.000 0.000 0.686 13 G HA3 0.390 4.350 3.960 -0.000 0.000 0.686 13 G C 0.258 175.198 174.900 0.066 0.000 1.236 13 G CA 0.254 45.403 45.100 0.082 0.000 0.820 13 G HN 1.005 nan 8.290 nan 0.000 0.645 14 G N -1.512 107.328 108.800 0.067 0.000 2.232 14 G HA2 0.173 4.133 3.960 -0.000 0.000 0.226 14 G HA3 0.173 4.133 3.960 -0.000 0.000 0.226 14 G C 1.260 176.213 174.900 0.088 0.000 0.996 14 G CA 1.247 46.386 45.100 0.064 0.000 0.626 14 G HN 2.840 nan 8.290 nan 0.000 0.509 15 T N -0.237 114.381 114.554 0.106 0.000 2.932 15 T HA 0.555 4.905 4.350 -0.000 0.000 0.312 15 T C 1.592 176.375 174.700 0.137 0.000 1.071 15 T CA 0.395 62.586 62.100 0.151 0.000 1.128 15 T CB 1.339 70.295 68.868 0.147 0.000 0.984 15 T HN 0.369 nan 8.240 nan 0.000 0.549 16 L N 1.663 123.001 121.223 0.191 0.000 2.463 16 L HA 0.320 4.660 4.340 -0.000 0.000 0.219 16 L C 0.053 176.972 176.870 0.083 0.000 1.088 16 L CA -0.052 54.891 54.840 0.172 0.000 0.849 16 L CB 0.376 42.612 42.059 0.295 0.000 1.012 16 L HN 0.494 nan 8.230 nan 0.000 0.468 17 V N -1.107 118.814 119.914 0.013 0.000 2.888 17 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 17 V C 0.602 176.617 176.094 -0.132 0.000 1.114 17 V CA -0.210 61.966 62.300 -0.207 0.000 0.940 17 V CB 1.501 32.910 31.823 -0.691 0.000 1.021 17 V HN 0.247 nan 8.190 nan 0.000 0.426 18 G N 2.326 111.050 108.800 -0.126 0.000 2.176 18 G HA2 0.052 4.012 3.960 -0.000 0.000 0.253 18 G HA3 0.052 4.012 3.960 -0.000 0.000 0.253 18 G C 1.239 176.121 174.900 -0.031 0.000 0.979 18 G CA 0.815 45.893 45.100 -0.037 0.000 0.641 18 G HN 2.409 nan 8.290 nan 0.000 0.530 19 G N 1.262 110.056 108.800 -0.009 0.000 2.629 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.313 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.313 19 G C 1.040 175.949 174.900 0.016 0.000 1.217 19 G CA 1.426 46.528 45.100 0.003 0.000 0.994 19 G HN 1.906 nan 8.290 nan 0.000 0.549 20 N N 1.522 120.221 118.700 -0.001 0.000 2.336 20 N HA 0.150 4.890 4.740 -0.000 0.000 0.189 20 N C 2.287 177.782 175.510 -0.025 0.000 1.113 20 N CA 0.994 54.055 53.050 0.018 0.000 0.858 20 N CB 0.213 38.720 38.487 0.033 0.000 0.970 20 N HN 0.670 nan 8.380 nan 0.000 0.471 21 L N -0.277 120.860 121.223 -0.143 0.000 1.997 21 L HA -0.140 4.199 4.340 -0.000 0.000 0.216 21 L C 0.597 177.207 176.870 -0.433 0.000 1.074 21 L CA 1.762 56.369 54.840 -0.389 0.000 0.763 21 L CB -0.148 41.510 42.059 -0.669 0.000 0.890 21 L HN 0.013 nan 8.230 nan 0.000 0.434 22 F N -1.576 118.372 119.950 -0.004 0.000 2.708 22 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 22 F C 0.304 175.698 175.800 -0.677 0.000 1.118 22 F CA -0.894 56.918 58.000 -0.313 0.000 1.307 22 F CB -0.110 38.683 39.000 -0.344 0.000 0.986 22 F HN -0.064 nan 8.300 nan 0.000 0.522 23 D N 2.278 122.608 120.400 -0.116 0.000 2.551 23 D HA 0.229 4.869 4.640 -0.000 0.000 0.223 23 D C -0.519 175.770 176.300 -0.019 0.000 1.144 23 D CA 0.312 54.259 54.000 -0.088 0.000 1.025 23 D CB -0.446 40.408 40.800 0.090 0.000 1.085 23 D HN 0.159 nan 8.370 nan 0.000 0.506 24 F N -0.475 119.287 119.950 -0.312 0.000 2.817 24 F HA 0.615 5.142 4.527 -0.000 0.000 0.317 24 F C -1.454 174.146 175.800 -0.333 0.000 1.168 24 F CA -1.584 56.330 58.000 -0.144 0.000 0.911 24 F CB 0.902 39.932 39.000 0.051 0.000 1.337 24 F HN -0.123 nan 8.300 nan 0.000 0.464 25 W N 0.614 122.142 121.300 0.380 0.000 2.719 25 W HA 0.728 5.388 4.660 -0.000 0.000 0.352 25 W C -1.451 175.247 176.519 0.298 0.000 1.085 25 W CA -1.259 56.243 57.345 0.263 0.000 1.187 25 W CB 2.228 31.824 29.460 0.226 0.000 1.417 25 W HN 0.337 nan 8.180 nan 0.000 0.557 26 V N 2.487 122.686 119.914 0.475 0.000 2.305 26 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 26 V C 0.709 177.030 176.094 0.378 0.000 1.020 26 V CA 0.506 63.018 62.300 0.353 0.000 0.811 26 V CB 0.522 32.502 31.823 0.262 0.000 1.031 26 V HN 0.970 nan 8.190 nan 0.000 0.439 27 G N 7.484 116.448 108.800 0.272 0.000 2.561 27 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.289 27 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.289 27 G C -0.879 174.113 174.900 0.153 0.000 1.169 27 G CA 0.439 45.652 45.100 0.188 0.000 0.980 27 G HN 0.551 nan 8.290 nan 0.000 0.550 28 P HA 0.198 nan 4.420 nan 0.000 0.230 28 P C 0.581 177.899 177.300 0.030 0.000 1.168 28 P CA 0.538 63.576 63.100 -0.104 0.000 0.793 28 P CB 0.036 31.537 31.700 -0.331 0.000 0.851 29 F N 0.460 120.568 119.950 0.262 0.000 2.495 29 F HA 0.172 4.699 4.527 -0.000 0.000 0.365 29 F C 1.187 177.152 175.800 0.276 0.000 1.090 29 F CA -0.683 57.462 58.000 0.243 0.000 1.235 29 F CB -0.202 38.879 39.000 0.136 0.000 1.119 29 F HN -0.101 nan 8.300 nan 0.000 0.562 30 Y N 3.341 123.762 120.300 0.201 0.000 2.304 30 Y HA 0.398 4.948 4.550 -0.000 0.000 0.327 30 Y C 0.206 175.958 175.900 -0.248 0.000 1.209 30 Y CA -0.654 57.253 58.100 -0.321 0.000 1.299 30 Y CB 0.819 39.071 38.460 -0.345 0.000 1.249 30 Y HN 0.446 nan 8.280 nan 0.000 0.519 31 V N 3.743 122.854 119.914 -1.338 0.000 3.064 31 V HA 0.486 4.606 4.120 -0.000 0.000 0.215 31 V C 0.952 176.411 176.094 -1.058 0.000 1.167 31 V CA 0.456 62.167 62.300 -0.981 0.000 1.286 31 V CB -1.111 30.126 31.823 -0.976 0.000 1.103 31 V HN 1.254 nan 8.190 nan 0.000 0.510 32 G N -0.581 107.520 108.800 -1.166 0.000 2.814 32 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.677 32 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.677 32 G C 0.010 174.704 174.900 -0.342 0.000 1.429 32 G CA 0.274 45.075 45.100 -0.499 0.000 0.868 32 G HN 0.542 nan 8.290 nan 0.000 0.553 33 F N 0.388 120.156 119.950 -0.304 0.000 2.095 33 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 33 F C 2.378 177.798 175.800 -0.632 0.000 1.104 33 F CA 2.678 60.312 58.000 -0.610 0.000 1.232 33 F CB -0.271 38.404 39.000 -0.540 0.000 0.987 33 F HN 0.327 nan 8.300 nan 0.000 0.475 34 F N 0.393 120.252 119.950 -0.152 0.000 2.502 34 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 34 F C 2.530 178.220 175.800 -0.184 0.000 1.111 34 F CA 0.865 58.772 58.000 -0.155 0.000 1.445 34 F CB -1.280 37.762 39.000 0.070 0.000 1.081 34 F HN 0.055 nan 8.300 nan 0.000 0.558 35 G N -0.281 108.427 108.800 -0.153 0.000 2.403 35 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 35 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 35 G C 1.771 176.553 174.900 -0.196 0.000 1.154 35 G CA 0.905 45.904 45.100 -0.168 0.000 0.784 35 G HN 0.232 nan 8.290 nan 0.000 0.538 36 V N 1.468 121.116 119.914 -0.443 0.000 2.453 36 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 36 V C 3.274 179.178 176.094 -0.317 0.000 1.048 36 V CA 1.815 63.839 62.300 -0.461 0.000 1.049 36 V CB -0.648 30.650 31.823 -0.875 0.000 0.672 36 V HN 0.446 nan 8.190 nan 0.000 0.457 37 A N 0.097 122.641 122.820 -0.461 0.000 1.877 37 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 37 A C 2.415 180.069 177.584 0.117 0.000 1.186 37 A CA 2.540 54.418 52.037 -0.264 0.000 0.620 37 A CB -1.054 17.823 19.000 -0.205 0.000 0.822 37 A HN 0.488 nan 8.150 nan 0.000 0.443 38 T N -0.753 113.932 114.554 0.219 0.000 2.720 38 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 38 T C 1.621 176.454 174.700 0.223 0.000 1.037 38 T CA 1.618 63.914 62.100 0.327 0.000 1.144 38 T CB -0.430 68.674 68.868 0.393 0.000 0.864 38 T HN 0.482 nan 8.240 nan 0.000 0.444 39 F N 1.271 121.239 119.950 0.030 0.000 2.134 39 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 39 F C 1.896 177.677 175.800 -0.031 0.000 1.097 39 F CA 1.041 59.031 58.000 -0.016 0.000 1.264 39 F CB -0.462 38.501 39.000 -0.061 0.000 1.001 39 F HN 0.151 nan 8.300 nan 0.000 0.479 40 F N 0.292 120.207 119.950 -0.058 0.000 2.069 40 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 40 F C 1.905 177.533 175.800 -0.285 0.000 1.113 40 F CA 1.794 59.653 58.000 -0.235 0.000 1.214 40 F CB -1.154 37.611 39.000 -0.392 0.000 0.978 40 F HN -0.025 nan 8.300 nan 0.000 0.474 41 F N 0.797 120.535 119.950 -0.354 0.000 2.134 41 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 41 F C 2.652 178.184 175.800 -0.446 0.000 1.097 41 F CA 1.361 59.080 58.000 -0.468 0.000 1.264 41 F CB -1.591 37.281 39.000 -0.214 0.000 1.001 41 F HN 0.113 nan 8.300 nan 0.000 0.479 42 A N -0.101 122.623 122.820 -0.159 0.000 1.873 42 A HA -0.025 4.294 4.320 -0.000 0.000 0.215 42 A C 2.441 179.818 177.584 -0.344 0.000 1.186 42 A CA 1.780 53.673 52.037 -0.241 0.000 0.616 42 A CB -1.340 17.546 19.000 -0.190 0.000 0.823 42 A HN 0.297 nan 8.150 nan 0.000 0.442 43 A N -0.447 122.070 122.820 -0.505 0.000 1.877 43 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 43 A C 2.154 179.519 177.584 -0.366 0.000 1.186 43 A CA 1.821 53.549 52.037 -0.516 0.000 0.620 43 A CB -0.716 17.842 19.000 -0.738 0.000 0.822 43 A HN 0.694 nan 8.150 nan 0.000 0.443 44 L N 0.173 121.137 121.223 -0.433 0.000 2.017 44 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 44 L C 2.426 179.148 176.870 -0.247 0.000 1.073 44 L CA 2.427 57.050 54.840 -0.361 0.000 0.745 44 L CB -1.174 40.557 42.059 -0.547 0.000 0.894 44 L HN 0.316 nan 8.230 nan 0.000 0.432 45 G N -0.267 108.375 108.800 -0.263 0.000 2.446 45 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 45 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 45 G C 1.649 176.450 174.900 -0.164 0.000 1.168 45 G CA 1.236 46.204 45.100 -0.220 0.000 0.771 45 G HN 0.487 nan 8.290 nan 0.000 0.551 46 I N 0.424 120.892 120.570 -0.170 0.000 2.315 46 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 46 I C 2.610 178.699 176.117 -0.046 0.000 1.117 46 I CA 0.685 61.918 61.300 -0.111 0.000 1.404 46 I CB -0.149 37.772 38.000 -0.131 0.000 1.071 46 I HN 0.161 nan 8.210 nan 0.000 0.419 47 I N 0.405 120.934 120.570 -0.069 0.000 2.315 47 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 47 I C 2.335 178.493 176.117 0.068 0.000 1.117 47 I CA 1.343 62.635 61.300 -0.015 0.000 1.404 47 I CB -0.159 37.798 38.000 -0.072 0.000 1.071 47 I HN 0.200 nan 8.210 nan 0.000 0.419 48 L N 0.145 121.398 121.223 0.049 0.000 2.217 48 L HA -0.147 4.192 4.340 -0.000 0.000 0.211 48 L C 2.381 179.329 176.870 0.129 0.000 1.107 48 L CA 1.087 56.015 54.840 0.147 0.000 0.783 48 L CB -0.267 41.832 42.059 0.067 0.000 0.919 48 L HN 0.238 nan 8.230 nan 0.000 0.442 49 I N -0.278 120.329 120.570 0.062 0.000 2.353 49 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 49 I C 2.747 178.922 176.117 0.095 0.000 1.119 49 I CA 0.937 62.267 61.300 0.051 0.000 1.417 49 I CB -0.313 37.696 38.000 0.016 0.000 1.078 49 I HN 0.163 nan 8.210 nan 0.000 0.421 50 A N 0.131 123.051 122.820 0.168 0.000 1.933 50 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 50 A C 2.107 179.822 177.584 0.217 0.000 1.175 50 A CA 1.235 53.445 52.037 0.288 0.000 0.628 50 A CB -0.945 18.290 19.000 0.392 0.000 0.814 50 A HN 0.648 nan 8.150 nan 0.000 0.444 51 W N 0.691 121.996 121.300 0.009 0.000 2.418 51 W HA -0.057 4.603 4.660 -0.000 0.000 0.292 51 W C 2.581 179.052 176.519 -0.080 0.000 1.213 51 W CA 0.974 58.302 57.345 -0.028 0.000 1.283 51 W CB -0.699 28.752 29.460 -0.014 0.000 1.119 51 W HN 0.306 nan 8.180 nan 0.000 0.542 52 S N 0.115 115.796 115.700 -0.031 0.000 2.382 52 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 52 S C 2.071 176.568 174.600 -0.172 0.000 1.027 52 S CA 1.719 59.815 58.200 -0.172 0.000 0.991 52 S CB -0.652 62.500 63.200 -0.080 0.000 0.823 52 S HN 0.223 nan 8.310 nan 0.000 0.469 53 A N 0.687 123.400 122.820 -0.178 0.000 1.933 53 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 53 A C 2.288 179.581 177.584 -0.485 0.000 1.175 53 A CA 1.679 53.517 52.037 -0.332 0.000 0.628 53 A CB -0.890 17.840 19.000 -0.450 0.000 0.814 53 A HN 0.453 nan 8.150 nan 0.000 0.444 54 V N 0.170 119.822 119.914 -0.437 0.000 2.358 54 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 54 V C 2.445 178.422 176.094 -0.196 0.000 1.047 54 V CA 1.792 63.901 62.300 -0.319 0.000 1.035 54 V CB -0.705 31.108 31.823 -0.017 0.000 0.658 54 V HN 0.573 nan 8.190 nan 0.000 0.452 55 L N -0.441 120.658 121.223 -0.208 0.000 2.291 55 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 55 L C 2.466 179.244 176.870 -0.152 0.000 1.120 55 L CA 1.287 56.008 54.840 -0.199 0.000 0.799 55 L CB -0.433 41.437 42.059 -0.315 0.000 0.925 55 L HN 0.406 nan 8.230 nan 0.000 0.446 56 Q N 0.176 119.882 119.800 -0.156 0.000 2.302 56 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 56 Q C 1.195 177.133 176.000 -0.103 0.000 0.936 56 Q CA 0.765 56.508 55.803 -0.100 0.000 0.886 56 Q CB 0.509 29.207 28.738 -0.067 0.000 0.986 56 Q HN 0.492 nan 8.270 nan 0.000 0.487 57 G N 0.868 109.570 108.800 -0.163 0.000 2.140 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.211 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.211 57 G C -0.092 174.717 174.900 -0.152 0.000 1.013 57 G CA 0.474 45.489 45.100 -0.142 0.000 0.705 57 G HN 0.395 nan 8.290 nan 0.000 0.508 58 T N -2.210 112.196 114.554 -0.247 0.000 2.932 58 T HA 0.530 4.880 4.350 -0.000 0.000 0.318 58 T C -0.262 174.284 174.700 -0.257 0.000 1.265 58 T CA -0.179 61.824 62.100 -0.163 0.000 1.036 58 T CB 0.999 69.849 68.868 -0.031 0.000 1.209 58 T HN 0.329 nan 8.240 nan 0.000 0.484 59 W N 2.153 123.484 121.300 0.051 0.000 3.008 59 W HA 0.387 5.047 4.660 -0.000 0.000 0.355 59 W C 1.110 177.659 176.519 0.050 0.000 1.095 59 W CA -0.692 56.682 57.345 0.048 0.000 1.738 59 W CB 0.615 30.100 29.460 0.041 0.000 1.091 59 W HN 0.503 nan 8.180 nan 0.000 0.574 60 N N 2.106 120.953 118.700 0.245 0.000 2.452 60 N HA -0.002 4.738 4.740 -0.000 0.000 0.266 60 N C -1.689 173.923 175.510 0.171 0.000 1.209 60 N CA -0.717 52.444 53.050 0.185 0.000 0.929 60 N CB 1.503 40.077 38.487 0.145 0.000 1.063 60 N HN -0.128 nan 8.380 nan 0.000 0.472 61 P HA -0.141 nan 4.420 nan 0.000 0.216 61 P C 0.556 177.945 177.300 0.148 0.000 1.153 61 P CA 1.554 64.735 63.100 0.136 0.000 0.858 61 P CB 0.261 32.028 31.700 0.112 0.000 0.789 62 Q N -1.706 118.211 119.800 0.195 0.000 2.444 62 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 62 Q C 1.160 177.339 176.000 0.298 0.000 0.948 62 Q CA 0.366 56.352 55.803 0.304 0.000 0.946 62 Q CB 0.013 28.990 28.738 0.400 0.000 1.027 62 Q HN 0.244 nan 8.270 nan 0.000 0.513 63 L N -0.483 120.857 121.223 0.195 0.000 2.547 63 L HA 0.235 4.575 4.340 -0.000 0.000 0.218 63 L C 0.839 177.785 176.870 0.127 0.000 1.048 63 L CA 0.299 55.235 54.840 0.161 0.000 0.859 63 L CB -0.076 42.055 42.059 0.120 0.000 1.128 63 L HN 0.163 nan 8.230 nan 0.000 0.483 64 I N 0.921 121.553 120.570 0.103 0.000 2.821 64 I HA -0.107 4.063 4.170 -0.000 0.000 0.294 64 I C 0.545 176.690 176.117 0.046 0.000 1.210 64 I CA 0.844 62.181 61.300 0.061 0.000 1.430 64 I CB 0.252 38.291 38.000 0.066 0.000 1.356 64 I HN 0.121 nan 8.210 nan 0.000 0.563 65 S N 5.835 121.539 115.700 0.006 0.000 2.668 65 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 65 S C -0.895 173.586 174.600 -0.199 0.000 1.170 65 S CA -0.668 57.448 58.200 -0.139 0.000 0.994 65 S CB 1.262 64.311 63.200 -0.252 0.000 1.051 65 S HN 0.266 nan 8.310 nan 0.000 0.484 66 V N 6.423 126.233 119.914 -0.172 0.000 2.328 66 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 66 V C -1.064 174.941 176.094 -0.148 0.000 1.021 66 V CA -0.497 61.777 62.300 -0.043 0.000 0.838 66 V CB 0.042 31.930 31.823 0.108 0.000 0.999 66 V HN 0.822 nan 8.190 nan 0.000 0.447 67 Y N 6.709 126.976 120.300 -0.056 0.000 2.352 67 Y HA 0.519 5.069 4.550 -0.000 0.000 0.326 67 Y C -1.749 173.886 175.900 -0.441 0.000 1.166 67 Y CA -2.815 55.145 58.100 -0.234 0.000 1.182 67 Y CB 0.909 39.270 38.460 -0.165 0.000 1.216 67 Y HN 0.404 nan 8.280 nan 0.000 0.474 68 P HA 0.186 nan 4.420 nan 0.000 0.276 68 P C -2.705 174.325 177.300 -0.450 0.000 1.261 68 P CA -1.797 60.618 63.100 -1.141 0.000 0.800 68 P CB 0.404 30.939 31.700 -1.942 0.000 1.066 69 P HA 0.041 nan 4.420 nan 0.000 0.266 69 P C -0.106 177.178 177.300 -0.026 0.000 1.195 69 P CA 0.470 63.470 63.100 -0.166 0.000 0.768 69 P CB -0.002 31.622 31.700 -0.126 0.000 0.838 70 A N 3.059 125.956 122.820 0.129 0.000 2.448 70 A HA 0.044 4.364 4.320 -0.000 0.000 0.239 70 A C 1.593 179.203 177.584 0.043 0.000 1.080 70 A CA -0.116 51.958 52.037 0.061 0.000 0.779 70 A CB -0.565 18.479 19.000 0.072 0.000 1.026 70 A HN 0.659 nan 8.150 nan 0.000 0.499 71 L N 0.348 121.508 121.223 -0.106 0.000 2.129 71 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 71 L C 2.580 179.383 176.870 -0.112 0.000 1.087 71 L CA 2.170 56.902 54.840 -0.179 0.000 0.757 71 L CB -0.778 41.123 42.059 -0.263 0.000 0.896 71 L HN 1.002 nan 8.230 nan 0.000 0.434 72 E N -0.419 119.702 120.200 -0.131 0.000 2.171 72 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 72 E C 1.746 178.209 176.600 -0.230 0.000 0.997 72 E CA 1.601 57.875 56.400 -0.211 0.000 0.810 72 E CB -0.541 28.969 29.700 -0.316 0.000 0.738 72 E HN 0.518 nan 8.360 nan 0.000 0.467 73 Y N 1.553 121.830 120.300 -0.038 0.000 2.583 73 Y HA 0.092 4.641 4.550 -0.000 0.000 0.293 73 Y C 1.898 177.810 175.900 0.019 0.000 1.157 73 Y CA 0.628 58.732 58.100 0.007 0.000 1.315 73 Y CB -0.276 38.207 38.460 0.038 0.000 1.021 73 Y HN 0.279 nan 8.280 nan 0.000 0.536 74 G N 0.758 109.603 108.800 0.076 0.000 2.614 74 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.303 74 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.303 74 G C 0.555 175.434 174.900 -0.035 0.000 1.270 74 G CA 0.565 45.662 45.100 -0.004 0.000 0.988 74 G HN 0.283 nan 8.290 nan 0.000 0.551 75 L N 2.535 123.695 121.223 -0.104 0.000 2.685 75 L HA 0.436 4.776 4.340 -0.000 0.000 0.233 75 L C 1.846 178.900 176.870 0.306 0.000 1.173 75 L CA 0.202 54.889 54.840 -0.255 0.000 0.961 75 L CB -0.460 41.378 42.059 -0.368 0.000 1.217 75 L HN 0.704 nan 8.230 nan 0.000 0.478 76 G N -0.623 108.359 108.800 0.303 0.000 2.543 76 G HA2 0.468 4.428 3.960 -0.000 0.000 0.290 76 G HA3 0.468 4.428 3.960 -0.000 0.000 0.290 76 G C 0.124 175.213 174.900 0.314 0.000 1.310 76 G CA -0.065 45.210 45.100 0.292 0.000 1.025 76 G HN 0.160 nan 8.290 nan 0.000 0.502 77 G N -1.797 107.112 108.800 0.181 0.000 2.562 77 G HA2 0.671 4.631 3.960 -0.000 0.000 0.275 77 G HA3 0.671 4.631 3.960 -0.000 0.000 0.275 77 G C -0.381 174.509 174.900 -0.017 0.000 1.196 77 G CA 0.465 45.604 45.100 0.065 0.000 0.908 77 G HN 1.307 nan 8.290 nan 0.000 0.524 78 A N 0.332 123.046 122.820 -0.175 0.000 2.587 78 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 78 A C -2.911 174.513 177.584 -0.266 0.000 1.087 78 A CA -1.276 50.505 52.037 -0.427 0.000 0.692 78 A CB 1.346 19.807 19.000 -0.899 0.000 1.291 78 A HN 0.507 nan 8.150 nan 0.000 0.407 79 P HA 0.177 nan 4.420 nan 0.000 0.266 79 P C 1.037 178.232 177.300 -0.175 0.000 1.195 79 P CA -0.141 62.877 63.100 -0.135 0.000 0.768 79 P CB 0.392 32.041 31.700 -0.084 0.000 0.838 80 L N 2.385 123.516 121.223 -0.154 0.000 2.010 80 L HA -0.320 4.020 4.340 -0.000 0.000 0.219 80 L C 2.150 178.860 176.870 -0.267 0.000 1.077 80 L CA 2.335 57.045 54.840 -0.215 0.000 0.773 80 L CB -1.128 40.763 42.059 -0.281 0.000 0.892 80 L HN 0.446 nan 8.230 nan 0.000 0.436 81 A N -0.783 121.878 122.820 -0.264 0.000 2.209 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.212 81 A C 1.593 179.078 177.584 -0.165 0.000 1.158 81 A CA 0.926 52.820 52.037 -0.239 0.000 0.742 81 A CB -0.165 18.707 19.000 -0.212 0.000 0.790 81 A HN 0.376 nan 8.150 nan 0.000 0.472 82 K N -1.199 119.099 120.400 -0.171 0.000 2.861 82 K HA 0.378 4.698 4.320 -0.000 0.000 0.210 82 K C 0.676 177.127 176.600 -0.247 0.000 1.112 82 K CA 0.340 56.527 56.287 -0.167 0.000 1.076 82 K CB 0.395 32.819 32.500 -0.126 0.000 0.853 82 K HN 0.445 nan 8.250 nan 0.000 0.463 83 G N -0.024 108.666 108.800 -0.184 0.000 2.284 83 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.201 83 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.201 83 G C 0.979 175.809 174.900 -0.117 0.000 0.998 83 G CA -0.138 44.862 45.100 -0.167 0.000 0.651 83 G HN 0.419 nan 8.290 nan 0.000 0.489 84 G N 0.753 109.450 108.800 -0.172 0.000 2.418 84 G HA2 0.095 4.055 3.960 -0.000 0.000 0.217 84 G HA3 0.095 4.055 3.960 -0.000 0.000 0.217 84 G C 1.715 176.557 174.900 -0.095 0.000 1.158 84 G CA 1.564 46.580 45.100 -0.140 0.000 0.771 84 G HN 0.483 nan 8.290 nan 0.000 0.545 85 L N -0.605 120.559 121.223 -0.098 0.000 2.042 85 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 85 L C 2.332 179.177 176.870 -0.042 0.000 1.076 85 L CA 1.004 55.797 54.840 -0.079 0.000 0.749 85 L CB -1.131 40.852 42.059 -0.127 0.000 0.893 85 L HN 0.548 nan 8.230 nan 0.000 0.432 86 W N 0.399 121.588 121.300 -0.185 0.000 2.338 86 W HA -0.245 4.415 4.660 -0.000 0.000 0.304 86 W C 2.630 179.011 176.519 -0.229 0.000 1.212 86 W CA 1.745 58.965 57.345 -0.208 0.000 1.264 86 W CB -0.105 29.170 29.460 -0.309 0.000 1.142 86 W HN 0.221 nan 8.180 nan 0.000 0.512 87 Q N -0.401 119.379 119.800 -0.033 0.000 2.084 87 Q HA -0.239 4.100 4.340 -0.000 0.000 0.202 87 Q C 2.039 177.820 176.000 -0.365 0.000 0.978 87 Q CA 1.821 57.453 55.803 -0.286 0.000 0.844 87 Q CB -0.388 28.192 28.738 -0.263 0.000 0.898 87 Q HN 0.302 nan 8.270 nan 0.000 0.426 88 I N 0.386 120.814 120.570 -0.237 0.000 2.286 88 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 88 I C 2.226 178.197 176.117 -0.244 0.000 1.104 88 I CA 1.215 62.400 61.300 -0.192 0.000 1.397 88 I CB -0.939 37.004 38.000 -0.096 0.000 1.072 88 I HN 0.238 nan 8.210 nan 0.000 0.417 89 I N 0.722 121.132 120.570 -0.266 0.000 2.286 89 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 89 I C 2.414 178.280 176.117 -0.420 0.000 1.115 89 I CA 1.368 62.492 61.300 -0.294 0.000 1.392 89 I CB -0.503 37.369 38.000 -0.214 0.000 1.065 89 I HN 0.201 nan 8.210 nan 0.000 0.418 90 T N 1.020 115.240 114.554 -0.557 0.000 2.821 90 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 90 T C 1.903 176.336 174.700 -0.446 0.000 1.046 90 T CA 1.206 62.951 62.100 -0.591 0.000 1.139 90 T CB -0.171 68.079 68.868 -1.030 0.000 0.871 90 T HN 0.252 nan 8.240 nan 0.000 0.454 91 I N 0.581 120.910 120.570 -0.402 0.000 2.252 91 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 91 I C 2.591 178.478 176.117 -0.384 0.000 1.102 91 I CA 0.777 61.886 61.300 -0.319 0.000 1.385 91 I CB -0.404 37.468 38.000 -0.214 0.000 1.064 91 I HN 0.322 nan 8.210 nan 0.000 0.414 92 C N 0.702 119.794 119.300 -0.347 0.000 2.429 92 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 92 C C 3.204 177.850 174.990 -0.574 0.000 1.262 92 C CA 0.930 59.744 59.018 -0.339 0.000 1.733 92 C CB -1.194 26.398 27.740 -0.247 0.000 2.010 92 C HN 0.598 nan 8.230 nan 0.000 0.483 93 A N 0.316 122.733 122.820 -0.670 0.000 1.877 93 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 93 A C 2.200 178.958 177.584 -1.376 0.000 1.186 93 A CA 2.604 53.974 52.037 -1.111 0.000 0.620 93 A CB -1.232 17.152 19.000 -1.026 0.000 0.822 93 A HN 0.556 nan 8.150 nan 0.000 0.443 94 T N -0.212 113.877 114.554 -0.776 0.000 2.720 94 T HA -0.074 4.275 4.350 -0.000 0.000 0.268 94 T C 1.941 176.317 174.700 -0.540 0.000 1.037 94 T CA 1.576 63.389 62.100 -0.478 0.000 1.144 94 T CB -0.668 68.049 68.868 -0.253 0.000 0.864 94 T HN 0.603 nan 8.240 nan 0.000 0.444 95 G N 0.906 109.204 108.800 -0.837 0.000 2.402 95 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 95 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 95 G C 1.815 176.242 174.900 -0.788 0.000 1.162 95 G CA 0.860 45.167 45.100 -1.323 0.000 0.777 95 G HN 0.582 nan 8.290 nan 0.000 0.539 96 A N 0.545 123.016 122.820 -0.581 0.000 1.898 96 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 96 A C 2.141 179.812 177.584 0.146 0.000 1.181 96 A CA 1.362 53.342 52.037 -0.096 0.000 0.620 96 A CB -0.462 18.415 19.000 -0.206 0.000 0.819 96 A HN 0.239 nan 8.150 nan 0.000 0.442 97 F N -0.028 119.893 119.950 -0.049 0.000 2.113 97 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 97 F C 2.520 178.405 175.800 0.142 0.000 1.103 97 F CA 0.700 58.739 58.000 0.065 0.000 1.248 97 F CB -1.304 37.597 39.000 -0.166 0.000 0.999 97 F HN 0.021 nan 8.300 nan 0.000 0.475 98 V N -0.755 119.261 119.914 0.170 0.000 2.358 98 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 98 V C 2.373 178.542 176.094 0.125 0.000 1.047 98 V CA 1.993 64.345 62.300 0.087 0.000 1.035 98 V CB -0.945 30.875 31.823 -0.005 0.000 0.658 98 V HN 0.287 nan 8.190 nan 0.000 0.452 99 S N -1.346 114.479 115.700 0.209 0.000 2.383 99 S HA -0.204 4.265 4.470 -0.000 0.000 0.227 99 S C 1.611 176.396 174.600 0.307 0.000 1.026 99 S CA 1.318 59.701 58.200 0.305 0.000 0.981 99 S CB -0.374 63.114 63.200 0.480 0.000 0.818 99 S HN 0.782 nan 8.310 nan 0.000 0.472 100 W N 2.356 123.790 121.300 0.224 0.000 2.358 100 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 100 W C 2.365 179.019 176.519 0.226 0.000 1.208 100 W CA 1.334 58.819 57.345 0.233 0.000 1.274 100 W CB -0.473 29.160 29.460 0.288 0.000 1.138 100 W HN 0.345 nan 8.180 nan 0.000 0.515 101 A N 0.296 123.420 122.820 0.507 0.000 1.898 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 101 A C 1.847 179.468 177.584 0.061 0.000 1.181 101 A CA 1.411 53.674 52.037 0.376 0.000 0.620 101 A CB -1.018 18.179 19.000 0.329 0.000 0.819 101 A HN 0.218 nan 8.150 nan 0.000 0.442 102 L N -0.291 120.855 121.223 -0.129 0.000 2.141 102 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 102 L C 2.462 179.200 176.870 -0.220 0.000 1.094 102 L CA 1.933 56.516 54.840 -0.429 0.000 0.763 102 L CB -0.975 40.300 42.059 -1.307 0.000 0.908 102 L HN 0.552 nan 8.230 nan 0.000 0.437 103 R N -0.195 120.268 120.500 -0.061 0.000 2.092 103 R HA -0.137 4.202 4.340 -0.000 0.000 0.231 103 R C 2.010 178.298 176.300 -0.020 0.000 1.119 103 R CA 1.254 57.391 56.100 0.062 0.000 0.970 103 R CB -0.017 30.262 30.300 -0.035 0.000 0.864 103 R HN 0.412 nan 8.270 nan 0.000 0.440 104 E N -0.160 119.985 120.200 -0.090 0.000 2.106 104 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 104 E C 1.946 178.571 176.600 0.042 0.000 0.984 104 E CA 1.351 57.722 56.400 -0.048 0.000 0.806 104 E CB 0.130 29.827 29.700 -0.005 0.000 0.750 104 E HN 0.181 nan 8.360 nan 0.000 0.458 105 V N 1.647 121.584 119.914 0.039 0.000 2.358 105 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 105 V C 2.027 178.188 176.094 0.112 0.000 1.047 105 V CA 1.743 64.083 62.300 0.066 0.000 1.035 105 V CB -0.393 31.372 31.823 -0.096 0.000 0.658 105 V HN 0.238 nan 8.190 nan 0.000 0.452 106 E N -0.139 120.112 120.200 0.086 0.000 2.106 106 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 106 E C 2.193 178.765 176.600 -0.047 0.000 0.984 106 E CA 1.323 57.774 56.400 0.085 0.000 0.806 106 E CB -0.160 29.657 29.700 0.195 0.000 0.750 106 E HN 0.556 nan 8.360 nan 0.000 0.458 107 I N 0.692 121.210 120.570 -0.086 0.000 2.315 107 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 107 I C 2.382 178.471 176.117 -0.046 0.000 1.117 107 I CA 0.560 61.762 61.300 -0.164 0.000 1.404 107 I CB -0.215 37.720 38.000 -0.108 0.000 1.071 107 I HN 0.230 nan 8.210 nan 0.000 0.419 108 C N 0.633 119.963 119.300 0.050 0.000 2.446 108 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 108 C C 2.894 177.915 174.990 0.052 0.000 1.275 108 C CA 0.719 59.783 59.018 0.077 0.000 1.727 108 C CB -1.153 26.719 27.740 0.219 0.000 2.010 108 C HN 0.432 nan 8.230 nan 0.000 0.486 109 R N 0.951 121.525 120.500 0.123 0.000 2.081 109 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 109 R C 2.284 178.611 176.300 0.044 0.000 1.131 109 R CA 1.236 57.398 56.100 0.104 0.000 0.960 109 R CB -0.344 30.046 30.300 0.150 0.000 0.856 109 R HN 0.542 nan 8.270 nan 0.000 0.436 110 K N 1.061 121.465 120.400 0.007 0.000 2.097 110 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 110 K C 1.730 178.365 176.600 0.058 0.000 1.050 110 K CA 1.016 57.313 56.287 0.016 0.000 0.938 110 K CB 0.107 32.571 32.500 -0.060 0.000 0.718 110 K HN 0.145 nan 8.250 nan 0.000 0.442 111 L N -0.143 121.098 121.223 0.031 0.000 2.558 111 L HA 0.127 4.467 4.340 -0.000 0.000 0.225 111 L C 0.919 177.806 176.870 0.028 0.000 1.128 111 L CA 0.428 55.291 54.840 0.038 0.000 0.868 111 L CB 0.154 42.198 42.059 -0.024 0.000 1.006 111 L HN 0.501 nan 8.230 nan 0.000 0.454 112 G N 1.732 110.537 108.800 0.008 0.000 2.225 112 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.267 112 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.267 112 G C 0.280 175.143 174.900 -0.061 0.000 1.024 112 G CA 0.785 45.874 45.100 -0.019 0.000 0.784 112 G HN 0.508 nan 8.290 nan 0.000 0.507 113 I N -2.533 117.985 120.570 -0.087 0.000 3.076 113 I HA 0.909 5.079 4.170 -0.000 0.000 0.313 113 I C 1.011 177.020 176.117 -0.181 0.000 1.053 113 I CA -0.945 60.294 61.300 -0.101 0.000 1.048 113 I CB 1.189 39.149 38.000 -0.066 0.000 1.264 113 I HN 0.154 nan 8.210 nan 0.000 0.498 114 G N 0.549 109.293 108.800 -0.093 0.000 2.667 114 G HA2 0.182 4.142 3.960 -0.000 0.000 0.250 114 G HA3 0.182 4.142 3.960 -0.000 0.000 0.250 114 G C -0.615 174.269 174.900 -0.027 0.000 1.212 114 G CA -0.292 44.778 45.100 -0.050 0.000 0.874 114 G HN 0.671 nan 8.290 nan 0.000 0.561 115 Y N -0.294 120.053 120.300 0.078 0.000 2.495 115 Y HA 0.159 4.709 4.550 -0.000 0.000 0.293 115 Y C 2.103 178.043 175.900 0.068 0.000 1.186 115 Y CA -0.362 57.766 58.100 0.047 0.000 1.266 115 Y CB -0.439 38.016 38.460 -0.008 0.000 1.101 115 Y HN 0.629 nan 8.280 nan 0.000 0.517 116 H N -0.700 118.466 119.070 0.160 0.000 2.387 116 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 116 H C 2.077 177.555 175.328 0.250 0.000 1.099 116 H CA 2.081 58.231 56.048 0.169 0.000 1.315 116 H CB -0.280 29.525 29.762 0.072 0.000 1.380 116 H HN 0.329 nan 8.280 nan 0.000 0.513 117 I N 0.706 121.471 120.570 0.325 0.000 2.113 117 I HA -0.168 4.002 4.170 -0.000 0.000 0.238 117 I C -0.403 175.900 176.117 0.309 0.000 1.070 117 I CA 1.016 62.473 61.300 0.261 0.000 1.332 117 I CB -1.200 36.907 38.000 0.179 0.000 1.044 117 I HN 0.268 nan 8.210 nan 0.000 0.402 118 P HA -0.220 nan 4.420 nan 0.000 0.218 118 P C 1.779 179.290 177.300 0.352 0.000 1.149 118 P CA 1.579 64.885 63.100 0.342 0.000 0.817 118 P CB -0.232 31.615 31.700 0.245 0.000 0.785 119 F N 1.654 121.727 119.950 0.204 0.000 2.134 119 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 119 F C 2.338 178.318 175.800 0.300 0.000 1.097 119 F CA 1.663 59.782 58.000 0.199 0.000 1.264 119 F CB -0.801 38.282 39.000 0.138 0.000 1.001 119 F HN -0.087 nan 8.300 nan 0.000 0.479 120 A N -0.029 122.988 122.820 0.330 0.000 1.898 120 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 120 A C 2.107 179.846 177.584 0.259 0.000 1.181 120 A CA 1.409 53.554 52.037 0.181 0.000 0.620 120 A CB -1.566 17.540 19.000 0.175 0.000 0.819 120 A HN 0.515 nan 8.150 nan 0.000 0.442 121 F N 1.431 121.456 119.950 0.126 0.000 2.171 121 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 121 F C 2.403 178.255 175.800 0.087 0.000 1.090 121 F CA 0.684 58.746 58.000 0.104 0.000 1.293 121 F CB -0.730 38.351 39.000 0.134 0.000 1.013 121 F HN 0.245 nan 8.300 nan 0.000 0.486 122 A N -0.340 122.464 122.820 -0.026 0.000 2.024 122 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 122 A C 2.080 179.557 177.584 -0.178 0.000 1.164 122 A CA 1.616 53.528 52.037 -0.208 0.000 0.643 122 A CB -1.480 17.405 19.000 -0.191 0.000 0.806 122 A HN 0.392 nan 8.150 nan 0.000 0.451 123 F N -0.050 119.774 119.950 -0.209 0.000 2.146 123 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 123 F C 2.733 178.491 175.800 -0.070 0.000 1.096 123 F CA 0.851 58.776 58.000 -0.125 0.000 1.275 123 F CB -0.575 38.368 39.000 -0.096 0.000 1.008 123 F HN 0.260 nan 8.300 nan 0.000 0.480 124 A N 0.302 123.188 122.820 0.111 0.000 1.898 124 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 124 A C 2.266 179.809 177.584 -0.068 0.000 1.181 124 A CA 1.552 53.620 52.037 0.051 0.000 0.620 124 A CB -1.078 17.980 19.000 0.096 0.000 0.819 124 A HN 0.359 nan 8.150 nan 0.000 0.442 125 I N -0.211 120.195 120.570 -0.274 0.000 2.208 125 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 125 I C 2.315 178.433 176.117 0.002 0.000 1.097 125 I CA 1.225 62.395 61.300 -0.218 0.000 1.363 125 I CB -0.365 37.414 38.000 -0.368 0.000 1.051 125 I HN 0.293 nan 8.210 nan 0.000 0.413 126 L N 0.371 121.573 121.223 -0.036 0.000 2.131 126 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 126 L C 2.808 179.735 176.870 0.095 0.000 1.092 126 L CA 1.102 55.968 54.840 0.043 0.000 0.759 126 L CB -0.679 41.346 42.059 -0.058 0.000 0.903 126 L HN 0.256 nan 8.230 nan 0.000 0.435 127 A N -0.501 122.374 122.820 0.092 0.000 1.897 127 A HA -0.268 4.051 4.320 -0.000 0.000 0.215 127 A C 2.184 179.865 177.584 0.162 0.000 1.181 127 A CA 1.321 53.436 52.037 0.130 0.000 0.620 127 A CB -0.812 18.278 19.000 0.150 0.000 0.821 127 A HN 0.459 nan 8.150 nan 0.000 0.443 128 Y N 0.124 120.458 120.300 0.056 0.000 2.128 128 Y HA -0.183 4.366 4.550 -0.000 0.000 0.284 128 Y C 1.850 177.791 175.900 0.069 0.000 1.154 128 Y CA 1.765 59.933 58.100 0.114 0.000 1.149 128 Y CB -0.353 38.165 38.460 0.098 0.000 0.976 128 Y HN 0.180 nan 8.280 nan 0.000 0.505 129 L N 0.032 121.169 121.223 -0.144 0.000 2.141 129 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 129 L C 2.404 178.915 176.870 -0.599 0.000 1.094 129 L CA 2.142 56.678 54.840 -0.506 0.000 0.763 129 L CB -1.412 40.321 42.059 -0.544 0.000 0.908 129 L HN 0.285 nan 8.230 nan 0.000 0.437 130 T N -0.615 113.844 114.554 -0.159 0.000 2.746 130 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 130 T C 1.967 176.719 174.700 0.087 0.000 1.039 130 T CA 1.222 63.395 62.100 0.122 0.000 1.142 130 T CB -0.148 68.852 68.868 0.220 0.000 0.866 130 T HN 0.225 nan 8.240 nan 0.000 0.444 131 L N 1.129 122.400 121.223 0.080 0.000 2.109 131 L HA 0.022 4.361 4.340 -0.000 0.000 0.207 131 L C 2.556 179.482 176.870 0.094 0.000 1.086 131 L CA 0.836 55.787 54.840 0.184 0.000 0.760 131 L CB -0.463 41.781 42.059 0.307 0.000 0.910 131 L HN 0.254 nan 8.230 nan 0.000 0.437 132 V N -4.496 115.341 119.914 -0.128 0.000 3.644 132 V HA 0.098 4.218 4.120 -0.000 0.000 0.267 132 V C 1.439 177.593 176.094 0.099 0.000 1.277 132 V CA 0.334 62.590 62.300 -0.073 0.000 1.096 132 V CB 0.674 32.257 31.823 -0.400 0.000 0.828 132 V HN 0.281 nan 8.190 nan 0.000 0.446 133 L N -1.718 119.458 121.223 -0.079 0.000 2.775 133 L HA 0.521 4.860 4.340 -0.000 0.000 0.175 133 L C 1.990 178.883 176.870 0.038 0.000 1.110 133 L CA 1.146 55.985 54.840 -0.001 0.000 0.862 133 L CB -0.329 41.551 42.059 -0.298 0.000 1.381 133 L HN 0.084 nan 8.230 nan 0.000 0.499 134 F N 0.898 120.895 119.950 0.080 0.000 2.102 134 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 134 F C 2.825 178.649 175.800 0.041 0.000 1.105 134 F CA 1.803 59.829 58.000 0.044 0.000 1.239 134 F CB -1.099 37.915 39.000 0.023 0.000 0.991 134 F HN 0.098 nan 8.300 nan 0.000 0.474 135 R N 0.397 121.042 120.500 0.241 0.000 2.073 135 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 135 R C -0.588 175.788 176.300 0.126 0.000 1.134 135 R CA 1.556 57.761 56.100 0.175 0.000 0.952 135 R CB -1.418 29.005 30.300 0.205 0.000 0.850 135 R HN 0.137 nan 8.270 nan 0.000 0.433 136 P HA -0.133 nan 4.420 nan 0.000 0.215 136 P C 1.293 178.552 177.300 -0.068 0.000 1.153 136 P CA 1.085 64.256 63.100 0.118 0.000 0.853 136 P CB 0.064 31.865 31.700 0.169 0.000 0.788 137 V N -1.009 118.835 119.914 -0.117 0.000 2.343 137 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 137 V C 2.343 178.396 176.094 -0.069 0.000 1.051 137 V CA 1.858 64.051 62.300 -0.179 0.000 1.036 137 V CB -1.069 30.712 31.823 -0.070 0.000 0.654 137 V HN 0.114 nan 8.190 nan 0.000 0.451 138 M N -1.362 118.239 119.600 0.002 0.000 2.296 138 M HA -0.139 4.340 4.480 -0.000 0.000 0.265 138 M C 2.056 178.344 176.300 -0.020 0.000 1.064 138 M CA 1.781 57.083 55.300 0.004 0.000 1.109 138 M CB -0.272 32.348 32.600 0.033 0.000 1.396 138 M HN 0.288 nan 8.290 nan 0.000 0.430 139 M N -1.097 118.485 119.600 -0.030 0.000 2.541 139 M HA 0.134 4.614 4.480 -0.000 0.000 0.252 139 M C 1.187 177.517 176.300 0.050 0.000 1.125 139 M CA 0.753 56.007 55.300 -0.077 0.000 1.091 139 M CB 0.346 32.746 32.600 -0.333 0.000 1.420 139 M HN 0.537 nan 8.290 nan 0.000 0.486 140 G N 0.959 109.771 108.800 0.020 0.000 2.159 140 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.227 140 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.227 140 G C -0.048 174.822 174.900 -0.050 0.000 0.986 140 G CA -0.049 45.042 45.100 -0.015 0.000 0.651 140 G HN 0.762 nan 8.290 nan 0.000 0.523 141 A N -1.705 121.095 122.820 -0.032 0.000 2.577 141 A HA 0.593 4.913 4.320 -0.000 0.000 0.297 141 A C 0.213 177.703 177.584 -0.157 0.000 1.060 141 A CA 0.198 52.133 52.037 -0.170 0.000 0.697 141 A CB 0.023 18.904 19.000 -0.198 0.000 1.281 141 A HN 0.634 nan 8.150 nan 0.000 0.402 142 W N 1.680 122.955 121.300 -0.041 0.000 2.425 142 W HA 0.058 4.717 4.660 -0.000 0.000 0.277 142 W C 2.113 178.439 176.519 -0.322 0.000 1.231 142 W CA 1.116 58.378 57.345 -0.138 0.000 1.248 142 W CB 0.225 29.595 29.460 -0.149 0.000 1.117 142 W HN 0.931 nan 8.180 nan 0.000 0.568 143 G N -0.406 108.319 108.800 -0.124 0.000 2.501 143 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 143 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 143 G C 0.874 175.667 174.900 -0.179 0.000 1.114 143 G CA 0.702 45.652 45.100 -0.250 0.000 0.757 143 G HN 0.294 nan 8.290 nan 0.000 0.559 144 Y N 0.949 121.285 120.300 0.060 0.000 2.561 144 Y HA 0.442 4.991 4.550 -0.000 0.000 0.291 144 Y C 2.073 178.171 175.900 0.331 0.000 1.141 144 Y CA -0.637 57.586 58.100 0.206 0.000 1.303 144 Y CB -0.319 38.242 38.460 0.169 0.000 1.015 144 Y HN 0.257 nan 8.280 nan 0.000 0.547 145 A N 0.643 123.560 122.820 0.162 0.000 2.327 145 A HA 0.408 4.728 4.320 -0.000 0.000 0.255 145 A C -0.150 177.182 177.584 -0.421 0.000 1.099 145 A CA -0.546 51.447 52.037 -0.072 0.000 0.801 145 A CB -0.359 18.509 19.000 -0.219 0.000 1.062 145 A HN 0.278 nan 8.150 nan 0.000 0.496 146 F N -0.053 119.363 119.950 -0.890 0.000 2.371 146 F HA 0.693 5.219 4.527 -0.000 0.000 0.329 146 F C -2.356 173.126 175.800 -0.530 0.000 1.107 146 F CA -3.103 54.164 58.000 -1.222 0.000 1.137 146 F CB 0.244 38.353 39.000 -1.486 0.000 1.214 146 F HN 0.293 nan 8.300 nan 0.000 0.536 147 P HA 0.108 nan 4.420 nan 0.000 0.279 147 P C -1.572 175.708 177.300 -0.034 0.000 1.252 147 P CA -0.221 62.697 63.100 -0.305 0.000 0.811 147 P CB 0.734 32.237 31.700 -0.329 0.000 1.035 148 Y N 0.639 120.949 120.300 0.016 0.000 2.691 148 Y HA 0.563 5.113 4.550 -0.000 0.000 0.338 148 Y C 1.241 177.102 175.900 -0.065 0.000 1.148 148 Y CA -0.505 57.596 58.100 0.003 0.000 1.430 148 Y CB 0.020 38.456 38.460 -0.040 0.000 1.303 148 Y HN 0.440 nan 8.280 nan 0.000 0.499 149 G N 1.361 110.231 108.800 0.116 0.000 2.753 149 G HA2 0.400 4.360 3.960 -0.000 0.000 0.297 149 G HA3 0.400 4.360 3.960 -0.000 0.000 0.297 149 G C 0.343 175.329 174.900 0.143 0.000 1.430 149 G CA -0.716 44.431 45.100 0.078 0.000 1.040 149 G HN 0.487 nan 8.290 nan 0.000 0.530 150 I N -0.086 120.523 120.570 0.065 0.000 2.118 150 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 150 I C 1.985 178.060 176.117 -0.070 0.000 1.070 150 I CA 1.849 63.114 61.300 -0.057 0.000 1.327 150 I CB 0.042 37.909 38.000 -0.223 0.000 1.034 150 I HN 0.650 nan 8.210 nan 0.000 0.405 151 W N 0.085 121.506 121.300 0.202 0.000 2.630 151 W HA -0.052 4.607 4.660 -0.000 0.000 0.271 151 W C 2.857 179.469 176.519 0.155 0.000 1.244 151 W CA 0.959 58.393 57.345 0.148 0.000 1.353 151 W CB -0.521 29.002 29.460 0.106 0.000 1.080 151 W HN 0.121 nan 8.180 nan 0.000 0.594 152 T N -1.948 112.825 114.554 0.366 0.000 2.915 152 T HA -0.287 4.063 4.350 -0.000 0.000 0.269 152 T C 1.687 176.584 174.700 0.328 0.000 1.071 152 T CA 1.677 63.956 62.100 0.298 0.000 1.132 152 T CB -0.791 68.175 68.868 0.164 0.000 0.878 152 T HN 0.368 nan 8.240 nan 0.000 0.479 153 H N 1.559 120.745 119.070 0.193 0.000 2.495 153 H HA 0.150 4.705 4.556 -0.000 0.000 0.287 153 H C 1.984 177.468 175.328 0.260 0.000 1.033 153 H CA 0.678 56.863 56.048 0.229 0.000 1.307 153 H CB -0.618 29.242 29.762 0.165 0.000 1.401 153 H HN 0.370 nan 8.280 nan 0.000 0.555 154 L N 0.620 121.748 121.223 -0.157 0.000 2.156 154 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 154 L C 1.956 178.898 176.870 0.120 0.000 1.095 154 L CA 1.008 55.785 54.840 -0.105 0.000 0.770 154 L CB -0.276 41.763 42.059 -0.033 0.000 0.914 154 L HN 0.150 nan 8.230 nan 0.000 0.439 155 D N -0.410 120.116 120.400 0.210 0.000 2.144 155 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 155 D C 1.785 178.222 176.300 0.228 0.000 0.978 155 D CA 1.091 55.219 54.000 0.212 0.000 0.833 155 D CB -0.158 40.783 40.800 0.236 0.000 0.961 155 D HN 0.417 nan 8.370 nan 0.000 0.470 156 W N 1.614 122.982 121.300 0.113 0.000 2.358 156 W HA -0.197 4.463 4.660 -0.000 0.000 0.303 156 W C 2.028 178.586 176.519 0.064 0.000 1.208 156 W CA 1.103 58.521 57.345 0.122 0.000 1.274 156 W CB -0.227 29.350 29.460 0.195 0.000 1.138 156 W HN -0.255 nan 8.180 nan 0.000 0.515 157 V N 0.006 120.060 119.914 0.234 0.000 2.295 157 V HA -0.321 3.798 4.120 -0.000 0.000 0.246 157 V C 2.471 178.446 176.094 -0.197 0.000 1.049 157 V CA 2.194 64.466 62.300 -0.047 0.000 1.024 157 V CB -1.369 30.488 31.823 0.057 0.000 0.648 157 V HN 0.306 nan 8.190 nan 0.000 0.447 158 S N 0.148 115.821 115.700 -0.045 0.000 2.348 158 S HA -0.204 4.265 4.470 -0.000 0.000 0.221 158 S C 1.959 176.579 174.600 0.034 0.000 1.033 158 S CA 1.802 60.016 58.200 0.023 0.000 1.010 158 S CB -0.434 62.851 63.200 0.142 0.000 0.891 158 S HN 0.650 nan 8.310 nan 0.000 0.442 159 N N 0.857 119.551 118.700 -0.011 0.000 2.084 159 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 159 N C 1.836 177.255 175.510 -0.153 0.000 1.030 159 N CA 1.818 54.850 53.050 -0.031 0.000 0.849 159 N CB -1.247 37.223 38.487 -0.029 0.000 1.012 159 N HN 0.418 nan 8.380 nan 0.000 0.423 160 T N 0.284 114.601 114.554 -0.395 0.000 2.708 160 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 160 T C 1.925 176.459 174.700 -0.277 0.000 1.037 160 T CA 1.511 63.337 62.100 -0.457 0.000 1.146 160 T CB -0.764 67.492 68.868 -1.021 0.000 0.865 160 T HN 0.404 nan 8.240 nan 0.000 0.435 161 G N 0.112 108.643 108.800 -0.450 0.000 2.459 161 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 161 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 161 G C 1.148 175.993 174.900 -0.092 0.000 1.183 161 G CA 0.516 45.323 45.100 -0.489 0.000 0.776 161 G HN 0.490 nan 8.290 nan 0.000 0.552 162 Y N 1.413 121.703 120.300 -0.016 0.000 2.639 162 Y HA 0.023 4.573 4.550 -0.000 0.000 0.297 162 Y C 3.045 178.931 175.900 -0.023 0.000 1.151 162 Y CA 1.062 59.178 58.100 0.026 0.000 1.335 162 Y CB -0.419 38.036 38.460 -0.009 0.000 0.994 162 Y HN 0.111 nan 8.280 nan 0.000 0.548 163 T N -1.239 113.304 114.554 -0.019 0.000 2.962 163 T HA -0.168 4.181 4.350 -0.000 0.000 0.270 163 T C 0.302 174.680 174.700 -0.537 0.000 1.088 163 T CA 1.305 63.206 62.100 -0.331 0.000 1.127 163 T CB -0.339 68.188 68.868 -0.569 0.000 0.883 163 T HN 0.371 nan 8.240 nan 0.000 0.493 164 Y N 0.426 120.862 120.300 0.227 0.000 2.720 164 Y HA 0.489 5.039 4.550 -0.000 0.000 0.268 164 Y C 1.457 177.560 175.900 0.339 0.000 1.142 164 Y CA -0.453 57.822 58.100 0.291 0.000 1.193 164 Y CB 0.059 38.791 38.460 0.453 0.000 1.176 164 Y HN 0.268 nan 8.280 nan 0.000 0.542 165 G N 1.301 110.305 108.800 0.339 0.000 2.498 165 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.245 165 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.245 165 G C -0.506 174.612 174.900 0.364 0.000 1.204 165 G CA -0.329 44.974 45.100 0.340 0.000 0.933 165 G HN 0.369 nan 8.290 nan 0.000 0.574 166 N N 0.989 119.904 118.700 0.358 0.000 2.401 166 N HA 0.375 5.115 4.740 -0.000 0.000 0.255 166 N C 0.890 176.575 175.510 0.291 0.000 1.110 166 N CA -0.363 52.839 53.050 0.253 0.000 0.949 166 N CB 0.292 38.994 38.487 0.359 0.000 1.110 166 N HN 0.452 nan 8.380 nan 0.000 0.490 167 F N 3.379 123.260 119.950 -0.115 0.000 2.494 167 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 167 F C 1.644 177.286 175.800 -0.262 0.000 1.106 167 F CA 1.104 59.007 58.000 -0.163 0.000 1.452 167 F CB -0.162 38.616 39.000 -0.370 0.000 1.085 167 F HN 0.748 nan 8.300 nan 0.000 0.569 168 H N -2.729 116.285 119.070 -0.094 0.000 2.457 168 H HA -0.233 4.323 4.556 -0.000 0.000 0.297 168 H C 1.449 176.604 175.328 -0.289 0.000 1.092 168 H CA 1.434 57.381 56.048 -0.168 0.000 1.309 168 H CB -0.190 29.450 29.762 -0.203 0.000 1.382 168 H HN 0.283 nan 8.280 nan 0.000 0.535 169 Y N 0.459 120.790 120.300 0.051 0.000 2.583 169 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 169 Y C 1.188 177.075 175.900 -0.022 0.000 1.157 169 Y CA -0.058 58.138 58.100 0.160 0.000 1.315 169 Y CB -0.061 38.610 38.460 0.352 0.000 1.021 169 Y HN 0.164 nan 8.280 nan 0.000 0.536 170 N N 2.670 120.962 118.700 -0.679 0.000 2.438 170 N HA -0.030 4.710 4.740 -0.000 0.000 0.267 170 N C -1.702 173.275 175.510 -0.890 0.000 1.222 170 N CA -1.452 50.571 53.050 -1.711 0.000 0.930 170 N CB 1.023 38.132 38.487 -2.296 0.000 1.083 170 N HN 0.064 nan 8.380 nan 0.000 0.476 171 P HA -0.144 nan 4.420 nan 0.000 0.218 171 P C 0.769 177.827 177.300 -0.403 0.000 1.148 171 P CA 1.163 63.950 63.100 -0.523 0.000 0.822 171 P CB 0.183 31.309 31.700 -0.956 0.000 0.784 172 A N -0.475 122.055 122.820 -0.483 0.000 1.968 172 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 172 A C 2.420 179.945 177.584 -0.100 0.000 1.169 172 A CA 1.150 53.078 52.037 -0.183 0.000 0.638 172 A CB -1.823 17.105 19.000 -0.119 0.000 0.812 172 A HN 0.230 nan 8.150 nan 0.000 0.446 173 H N -0.384 118.487 119.070 -0.331 0.000 2.389 173 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 173 H C 1.923 177.148 175.328 -0.172 0.000 1.081 173 H CA 1.839 57.760 56.048 -0.211 0.000 1.345 173 H CB -0.097 29.446 29.762 -0.366 0.000 1.393 173 H HN 0.474 nan 8.280 nan 0.000 0.520 174 M N -0.017 119.499 119.600 -0.140 0.000 2.117 174 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 174 M C 2.525 178.680 176.300 -0.242 0.000 1.065 174 M CA 1.374 56.565 55.300 -0.182 0.000 1.114 174 M CB -0.110 32.416 32.600 -0.124 0.000 1.361 174 M HN 0.206 nan 8.290 nan 0.000 0.408 175 I N 0.047 120.464 120.570 -0.254 0.000 2.252 175 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 175 I C 2.756 178.749 176.117 -0.207 0.000 1.102 175 I CA 1.101 62.180 61.300 -0.367 0.000 1.385 175 I CB -0.618 37.009 38.000 -0.622 0.000 1.064 175 I HN 0.243 nan 8.210 nan 0.000 0.414 176 A N 1.253 124.052 122.820 -0.035 0.000 1.883 176 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 176 A C 2.311 179.956 177.584 0.102 0.000 1.186 176 A CA 1.625 53.763 52.037 0.168 0.000 0.624 176 A CB -0.900 18.225 19.000 0.208 0.000 0.822 176 A HN 0.381 nan 8.150 nan 0.000 0.444 177 I N -0.148 120.331 120.570 -0.153 0.000 2.286 177 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 177 I C 2.650 178.493 176.117 -0.457 0.000 1.115 177 I CA 1.433 62.506 61.300 -0.379 0.000 1.392 177 I CB -0.289 37.334 38.000 -0.628 0.000 1.065 177 I HN 0.241 nan 8.210 nan 0.000 0.418 178 S N 0.559 116.050 115.700 -0.349 0.000 2.370 178 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 178 S C 1.815 176.268 174.600 -0.245 0.000 1.033 178 S CA 1.473 59.485 58.200 -0.315 0.000 1.011 178 S CB -0.356 62.589 63.200 -0.425 0.000 0.852 178 S HN 0.274 nan 8.310 nan 0.000 0.457 179 F N 0.466 120.333 119.950 -0.138 0.000 2.186 179 F HA 0.087 4.614 4.527 -0.000 0.000 0.299 179 F C 1.823 177.546 175.800 -0.129 0.000 1.090 179 F CA 0.425 58.343 58.000 -0.138 0.000 1.307 179 F CB -0.657 38.232 39.000 -0.185 0.000 1.019 179 F HN 0.133 nan 8.300 nan 0.000 0.489 180 F N -1.022 118.989 119.950 0.100 0.000 2.113 180 F HA -0.193 4.333 4.527 -0.000 0.000 0.297 180 F C 2.259 178.181 175.800 0.203 0.000 1.103 180 F CA 1.181 59.234 58.000 0.088 0.000 1.248 180 F CB -0.933 38.051 39.000 -0.025 0.000 0.999 180 F HN -0.134 nan 8.300 nan 0.000 0.475 181 F N 0.227 120.298 119.950 0.202 0.000 2.113 181 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 181 F C 2.633 178.476 175.800 0.071 0.000 1.103 181 F CA 1.503 59.564 58.000 0.102 0.000 1.248 181 F CB -1.859 37.162 39.000 0.035 0.000 0.999 181 F HN -0.124 nan 8.300 nan 0.000 0.475 182 T N -0.259 114.439 114.554 0.241 0.000 2.788 182 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 182 T C 1.772 176.554 174.700 0.137 0.000 1.044 182 T CA 1.589 63.771 62.100 0.136 0.000 1.139 182 T CB -0.520 68.383 68.868 0.059 0.000 0.867 182 T HN 0.211 nan 8.240 nan 0.000 0.454 183 N N 1.364 120.159 118.700 0.157 0.000 2.084 183 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 183 N C 1.949 177.537 175.510 0.129 0.000 1.030 183 N CA 1.422 54.545 53.050 0.123 0.000 0.849 183 N CB -0.404 38.143 38.487 0.100 0.000 1.012 183 N HN 0.329 nan 8.380 nan 0.000 0.423 184 A N 0.299 123.223 122.820 0.174 0.000 1.933 184 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 184 A C 2.125 179.776 177.584 0.112 0.000 1.175 184 A CA 1.341 53.467 52.037 0.148 0.000 0.628 184 A CB -0.904 18.199 19.000 0.171 0.000 0.814 184 A HN 0.444 nan 8.150 nan 0.000 0.444 185 L N -0.073 121.217 121.223 0.111 0.000 1.994 185 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 185 L C 2.558 179.486 176.870 0.097 0.000 1.071 185 L CA 2.488 57.384 54.840 0.093 0.000 0.745 185 L CB -1.016 41.096 42.059 0.089 0.000 0.892 185 L HN 0.299 nan 8.230 nan 0.000 0.431 186 A N -0.666 122.205 122.820 0.086 0.000 1.933 186 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 186 A C 2.254 179.881 177.584 0.072 0.000 1.175 186 A CA 1.843 53.916 52.037 0.060 0.000 0.628 186 A CB -0.996 18.020 19.000 0.027 0.000 0.814 186 A HN 0.526 nan 8.150 nan 0.000 0.444 187 L N -0.314 120.959 121.223 0.084 0.000 2.056 187 L HA -0.024 4.315 4.340 -0.000 0.000 0.207 187 L C 2.691 179.626 176.870 0.108 0.000 1.078 187 L CA 2.109 57.010 54.840 0.102 0.000 0.749 187 L CB -0.791 41.325 42.059 0.096 0.000 0.901 187 L HN 0.333 nan 8.230 nan 0.000 0.433 188 A N -0.827 122.050 122.820 0.094 0.000 1.877 188 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 188 A C 2.140 179.784 177.584 0.099 0.000 1.186 188 A CA 1.843 53.930 52.037 0.083 0.000 0.620 188 A CB -0.864 18.181 19.000 0.076 0.000 0.822 188 A HN 0.401 nan 8.150 nan 0.000 0.443 189 L N -0.793 120.512 121.223 0.136 0.000 2.017 189 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 189 L C 2.382 179.344 176.870 0.154 0.000 1.073 189 L CA 2.433 57.394 54.840 0.202 0.000 0.745 189 L CB -1.396 40.808 42.059 0.243 0.000 0.894 189 L HN 0.687 nan 8.230 nan 0.000 0.432 190 H N -0.827 118.242 119.070 -0.003 0.000 2.321 190 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 190 H C 2.076 177.396 175.328 -0.014 0.000 1.087 190 H CA 1.744 57.758 56.048 -0.056 0.000 1.319 190 H CB -0.415 29.274 29.762 -0.120 0.000 1.379 190 H HN 0.268 nan 8.280 nan 0.000 0.501 191 G N -0.140 108.604 108.800 -0.092 0.000 2.418 191 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 191 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 191 G C 1.921 176.756 174.900 -0.110 0.000 1.158 191 G CA 1.026 46.045 45.100 -0.135 0.000 0.771 191 G HN 0.618 nan 8.290 nan 0.000 0.545 192 A N 0.164 122.960 122.820 -0.040 0.000 1.930 192 A HA 0.110 4.429 4.320 -0.000 0.000 0.217 192 A C 2.339 179.879 177.584 -0.073 0.000 1.175 192 A CA 1.610 53.624 52.037 -0.037 0.000 0.627 192 A CB -0.379 18.628 19.000 0.012 0.000 0.815 192 A HN 0.393 nan 8.150 nan 0.000 0.443 193 L N -0.162 121.039 121.223 -0.037 0.000 2.005 193 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 193 L C 2.446 179.258 176.870 -0.096 0.000 1.072 193 L CA 1.869 56.687 54.840 -0.036 0.000 0.744 193 L CB -0.600 41.528 42.059 0.115 0.000 0.895 193 L HN 0.153 nan 8.230 nan 0.000 0.433 194 V N -0.556 119.265 119.914 -0.155 0.000 2.287 194 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 194 V C 2.537 178.565 176.094 -0.110 0.000 1.053 194 V CA 1.629 63.844 62.300 -0.143 0.000 1.027 194 V CB -0.655 31.028 31.823 -0.233 0.000 0.646 194 V HN 0.357 nan 8.190 nan 0.000 0.447 195 L N 0.903 122.056 121.223 -0.116 0.000 2.093 195 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 195 L C 2.742 179.554 176.870 -0.096 0.000 1.085 195 L CA 2.349 57.135 54.840 -0.091 0.000 0.755 195 L CB -1.078 40.934 42.059 -0.079 0.000 0.904 195 L HN 0.591 nan 8.230 nan 0.000 0.435 196 S N -1.393 114.233 115.700 -0.123 0.000 2.423 196 S HA -0.061 4.408 4.470 -0.000 0.000 0.231 196 S C 2.000 176.515 174.600 -0.142 0.000 1.014 196 S CA 0.757 58.865 58.200 -0.153 0.000 0.965 196 S CB -0.354 62.697 63.200 -0.248 0.000 0.785 196 S HN 0.317 nan 8.310 nan 0.000 0.495 197 A N 1.556 124.306 122.820 -0.117 0.000 1.911 197 A HA 0.644 4.964 4.320 -0.000 0.000 0.212 197 A C 2.422 179.952 177.584 -0.089 0.000 1.189 197 A CA 0.941 52.918 52.037 -0.100 0.000 0.639 197 A CB -1.173 17.795 19.000 -0.054 0.000 0.839 197 A HN 0.780 nan 8.150 nan 0.000 0.449 198 A N -0.260 122.516 122.820 -0.073 0.000 2.014 198 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 198 A C 0.841 178.390 177.584 -0.060 0.000 1.163 198 A CA 0.769 52.770 52.037 -0.059 0.000 0.652 198 A CB -0.175 18.796 19.000 -0.049 0.000 0.808 198 A HN 0.485 nan 8.150 nan 0.000 0.449 199 N N 0.830 119.489 118.700 -0.068 0.000 2.844 199 N HA 0.232 4.972 4.740 -0.000 0.000 0.268 199 N C -2.948 172.518 175.510 -0.073 0.000 1.574 199 N CA -0.851 52.162 53.050 -0.061 0.000 0.838 199 N CB 1.404 39.859 38.487 -0.053 0.000 1.177 199 N HN 0.362 nan 8.380 nan 0.000 0.495 200 P HA 0.108 nan 4.420 nan 0.000 0.293 200 P C 0.005 177.265 177.300 -0.067 0.000 1.298 200 P CA -0.196 62.850 63.100 -0.089 0.000 0.757 200 P CB 1.262 32.898 31.700 -0.107 0.000 1.262 201 E N -0.256 119.908 120.200 -0.061 0.000 2.437 201 E HA -0.036 4.314 4.350 -0.000 0.000 0.263 201 E C 0.494 177.071 176.600 -0.038 0.000 1.030 201 E CA 0.069 56.443 56.400 -0.044 0.000 0.934 201 E CB 0.217 29.896 29.700 -0.035 0.000 0.943 201 E HN 0.255 nan 8.360 nan 0.000 0.444 202 K N 1.028 121.411 120.400 -0.029 0.000 2.504 202 K HA -0.149 4.171 4.320 -0.000 0.000 0.278 202 K C 0.836 177.422 176.600 -0.023 0.000 1.025 202 K CA 1.127 57.399 56.287 -0.024 0.000 1.093 202 K CB -0.153 32.335 32.500 -0.019 0.000 0.873 202 K HN 0.756 nan 8.250 nan 0.000 0.483 203 G N 3.143 111.929 108.800 -0.023 0.000 2.225 203 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 203 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 203 G C -0.097 174.789 174.900 -0.024 0.000 0.988 203 G CA 0.404 45.492 45.100 -0.020 0.000 0.625 203 G HN 0.603 nan 8.290 nan 0.000 0.527 204 K N 0.954 121.335 120.400 -0.032 0.000 2.090 204 K HA 0.477 4.797 4.320 -0.000 0.000 0.250 204 K C 0.396 176.968 176.600 -0.047 0.000 1.004 204 K CA -0.469 55.795 56.287 -0.039 0.000 0.919 204 K CB 0.863 33.333 32.500 -0.051 0.000 1.045 204 K HN 0.432 nan 8.250 nan 0.000 0.471 205 E N 1.201 121.370 120.200 -0.051 0.000 2.373 205 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 205 E C -0.164 176.388 176.600 -0.081 0.000 1.073 205 E CA -0.269 56.100 56.400 -0.052 0.000 0.894 205 E CB 0.633 30.310 29.700 -0.037 0.000 1.008 205 E HN 0.276 nan 8.360 nan 0.000 0.420 206 M N 2.025 121.584 119.600 -0.068 0.000 2.248 206 M HA -0.021 4.459 4.480 -0.000 0.000 0.343 206 M C 0.425 176.648 176.300 -0.128 0.000 1.243 206 M CA 0.388 55.639 55.300 -0.082 0.000 1.025 206 M CB 0.218 32.788 32.600 -0.051 0.000 1.759 206 M HN 0.246 nan 8.290 nan 0.000 0.452 207 R N 1.024 121.413 120.500 -0.186 0.000 2.652 207 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 207 R C 0.206 176.468 176.300 -0.063 0.000 1.129 207 R CA -0.236 55.665 56.100 -0.332 0.000 1.200 207 R CB 0.506 30.574 30.300 -0.386 0.000 1.146 207 R HN 0.800 nan 8.270 nan 0.000 0.581 208 T N -3.126 111.531 114.554 0.170 0.000 2.927 208 T HA 0.450 4.800 4.350 -0.000 0.000 0.286 208 T C -2.002 172.802 174.700 0.173 0.000 1.040 208 T CA -1.911 60.302 62.100 0.190 0.000 1.010 208 T CB 1.771 70.773 68.868 0.224 0.000 1.177 208 T HN 0.200 nan 8.240 nan 0.000 0.546 209 P HA -0.026 nan 4.420 nan 0.000 0.218 209 P C 0.549 177.895 177.300 0.077 0.000 1.148 209 P CA 1.109 64.256 63.100 0.079 0.000 0.822 209 P CB -0.145 31.585 31.700 0.050 0.000 0.784 210 D N -2.034 118.399 120.400 0.054 0.000 2.123 210 D HA -0.191 4.448 4.640 -0.000 0.000 0.196 210 D C 1.866 178.150 176.300 -0.027 0.000 0.992 210 D CA 1.101 55.088 54.000 -0.020 0.000 0.833 210 D CB -0.822 39.919 40.800 -0.098 0.000 0.954 210 D HN 0.365 nan 8.370 nan 0.000 0.455 211 H N 0.544 119.643 119.070 0.048 0.000 2.423 211 H HA -0.019 4.537 4.556 -0.000 0.000 0.297 211 H C 1.831 177.230 175.328 0.117 0.000 1.075 211 H CA 1.032 57.121 56.048 0.068 0.000 1.342 211 H CB 0.161 29.948 29.762 0.041 0.000 1.395 211 H HN 0.372 nan 8.280 nan 0.000 0.530 212 E N 0.773 121.106 120.200 0.222 0.000 2.047 212 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 212 E C 1.923 178.678 176.600 0.257 0.000 0.987 212 E CA 0.705 57.239 56.400 0.224 0.000 0.799 212 E CB -0.066 29.720 29.700 0.143 0.000 0.752 212 E HN 0.537 nan 8.360 nan 0.000 0.449 213 N N -0.096 118.690 118.700 0.144 0.000 2.120 213 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 213 N C 1.802 177.382 175.510 0.117 0.000 1.024 213 N CA 1.546 54.651 53.050 0.091 0.000 0.852 213 N CB 0.002 38.500 38.487 0.018 0.000 1.003 213 N HN 0.031 nan 8.380 nan 0.000 0.424 214 T N 0.571 115.189 114.554 0.107 0.000 2.746 214 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 214 T C 1.517 176.291 174.700 0.122 0.000 1.039 214 T CA 0.828 62.977 62.100 0.082 0.000 1.142 214 T CB -0.426 68.468 68.868 0.043 0.000 0.866 214 T HN 0.231 nan 8.240 nan 0.000 0.444 215 F N 1.010 121.000 119.950 0.067 0.000 2.095 215 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 215 F C 1.734 177.500 175.800 -0.057 0.000 1.104 215 F CA 1.079 59.090 58.000 0.018 0.000 1.232 215 F CB -0.496 38.532 39.000 0.046 0.000 0.987 215 F HN 0.092 nan 8.300 nan 0.000 0.475 216 F N 0.467 120.390 119.950 -0.045 0.000 2.259 216 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 216 F C 2.477 178.189 175.800 -0.148 0.000 1.088 216 F CA 1.160 59.069 58.000 -0.152 0.000 1.358 216 F CB -0.395 38.601 39.000 -0.006 0.000 1.040 216 F HN -0.186 nan 8.300 nan 0.000 0.505 217 R N -0.069 120.454 120.500 0.038 0.000 2.075 217 R HA -0.132 4.207 4.340 -0.000 0.000 0.232 217 R C 1.756 178.019 176.300 -0.061 0.000 1.126 217 R CA 1.487 57.593 56.100 0.010 0.000 0.963 217 R CB -0.410 29.899 30.300 0.014 0.000 0.858 217 R HN 0.141 nan 8.270 nan 0.000 0.435 218 D N 0.593 120.919 120.400 -0.123 0.000 2.117 218 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 218 D C 1.758 177.915 176.300 -0.238 0.000 0.987 218 D CA 0.928 54.833 54.000 -0.157 0.000 0.829 218 D CB -0.065 40.639 40.800 -0.161 0.000 0.961 218 D HN 0.032 nan 8.370 nan 0.000 0.460 219 L N 0.244 121.213 121.223 -0.422 0.000 2.023 219 L HA -0.085 4.254 4.340 -0.000 0.000 0.205 219 L C 1.944 178.666 176.870 -0.248 0.000 1.073 219 L CA 1.422 55.986 54.840 -0.461 0.000 0.745 219 L CB -0.143 41.387 42.059 -0.881 0.000 0.900 219 L HN 0.075 nan 8.230 nan 0.000 0.435 220 V N -4.314 115.506 119.914 -0.158 0.000 3.432 220 V HA 0.591 4.710 4.120 -0.000 0.000 0.298 220 V C 1.143 177.268 176.094 0.052 0.000 1.464 220 V CA 0.261 62.550 62.300 -0.018 0.000 1.046 220 V CB -0.171 31.695 31.823 0.072 0.000 0.887 220 V HN 0.566 nan 8.190 nan 0.000 0.441 221 G N -0.237 108.590 108.800 0.045 0.000 2.143 221 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.249 221 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.249 221 G C -0.372 174.649 174.900 0.201 0.000 0.981 221 G CA 0.604 45.755 45.100 0.085 0.000 0.665 221 G HN 1.412 nan 8.290 nan 0.000 0.528 222 Y N -0.255 120.083 120.300 0.064 0.000 2.521 222 Y HA 0.599 5.149 4.550 -0.000 0.000 0.328 222 Y C -1.009 174.967 175.900 0.126 0.000 1.151 222 Y CA -0.577 57.568 58.100 0.074 0.000 1.054 222 Y CB 1.610 40.102 38.460 0.053 0.000 1.338 222 Y HN 0.560 nan 8.280 nan 0.000 0.453 223 S N 6.168 121.370 115.700 -0.830 0.000 2.594 223 S HA 0.420 4.890 4.470 -0.000 0.000 0.296 223 S C 0.241 174.229 174.600 -1.020 0.000 1.124 223 S CA -0.646 57.187 58.200 -0.611 0.000 1.011 223 S CB 0.968 64.028 63.200 -0.233 0.000 1.016 223 S HN 0.856 nan 8.310 nan 0.000 0.485 224 I N 4.304 124.484 120.570 -0.651 0.000 2.761 224 I HA 0.264 4.433 4.170 -0.000 0.000 0.261 224 I C 0.894 176.894 176.117 -0.195 0.000 1.198 224 I CA 1.404 62.503 61.300 -0.334 0.000 1.482 224 I CB -0.275 37.687 38.000 -0.064 0.000 1.100 224 I HN 0.984 nan 8.210 nan 0.000 0.445 225 G N -0.251 108.432 108.800 -0.194 0.000 2.663 225 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 225 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 225 G C 0.446 175.312 174.900 -0.056 0.000 1.246 225 G CA -0.104 44.938 45.100 -0.097 0.000 0.795 225 G HN 0.279 nan 8.290 nan 0.000 0.627 226 T N -1.063 113.494 114.554 0.004 0.000 2.821 226 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 226 T C 2.462 177.248 174.700 0.144 0.000 1.046 226 T CA 2.204 64.353 62.100 0.082 0.000 1.139 226 T CB -0.110 68.827 68.868 0.115 0.000 0.871 226 T HN 1.310 nan 8.240 nan 0.000 0.454 227 L N 2.194 123.460 121.223 0.072 0.000 2.044 227 L HA 0.337 4.677 4.340 -0.000 0.000 0.205 227 L C 2.741 179.637 176.870 0.043 0.000 1.075 227 L CA 2.034 56.914 54.840 0.067 0.000 0.747 227 L CB -1.332 40.737 42.059 0.017 0.000 0.903 227 L HN 0.361 nan 8.230 nan 0.000 0.435 228 G N -0.227 108.573 108.800 -0.000 0.000 2.440 228 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.218 228 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.218 228 G C 1.615 176.467 174.900 -0.079 0.000 1.154 228 G CA 1.065 46.152 45.100 -0.022 0.000 0.767 228 G HN 0.435 nan 8.290 nan 0.000 0.552 229 I N 0.388 120.858 120.570 -0.167 0.000 2.361 229 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 229 I C 2.353 178.199 176.117 -0.451 0.000 1.133 229 I CA 1.198 62.298 61.300 -0.334 0.000 1.413 229 I CB -0.340 37.378 38.000 -0.471 0.000 1.073 229 I HN 0.289 nan 8.210 nan 0.000 0.424 230 H N -0.523 118.409 119.070 -0.229 0.000 2.436 230 H HA 0.095 4.651 4.556 -0.000 0.000 0.294 230 H C 2.303 177.556 175.328 -0.125 0.000 1.048 230 H CA 1.094 57.019 56.048 -0.205 0.000 1.353 230 H CB -0.050 29.611 29.762 -0.168 0.000 1.414 230 H HN 0.210 nan 8.280 nan 0.000 0.536 231 R N -0.116 120.384 120.500 -0.001 0.000 2.092 231 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 231 R C 1.913 178.195 176.300 -0.029 0.000 1.119 231 R CA 0.971 57.067 56.100 -0.007 0.000 0.970 231 R CB -0.209 30.090 30.300 -0.001 0.000 0.864 231 R HN 0.190 nan 8.270 nan 0.000 0.440 232 L N 0.179 121.370 121.223 -0.053 0.000 2.027 232 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 232 L C 2.153 178.991 176.870 -0.053 0.000 1.074 232 L CA 2.102 56.915 54.840 -0.045 0.000 0.745 232 L CB -1.001 41.026 42.059 -0.053 0.000 0.898 232 L HN 0.164 nan 8.230 nan 0.000 0.433 233 G N -0.308 108.435 108.800 -0.094 0.000 2.440 233 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 233 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 233 G C 1.590 176.458 174.900 -0.053 0.000 1.154 233 G CA 1.102 46.157 45.100 -0.075 0.000 0.767 233 G HN 0.408 nan 8.290 nan 0.000 0.552 234 L N 0.373 121.568 121.223 -0.047 0.000 2.017 234 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 234 L C 2.458 179.262 176.870 -0.109 0.000 1.073 234 L CA 1.355 56.165 54.840 -0.051 0.000 0.745 234 L CB -0.485 41.569 42.059 -0.009 0.000 0.894 234 L HN 0.185 nan 8.230 nan 0.000 0.432 235 L N -0.795 120.371 121.223 -0.095 0.000 2.046 235 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 235 L C 2.410 179.164 176.870 -0.193 0.000 1.077 235 L CA 1.950 56.709 54.840 -0.137 0.000 0.747 235 L CB -0.730 41.286 42.059 -0.072 0.000 0.896 235 L HN 0.387 nan 8.230 nan 0.000 0.432 236 L N -0.059 121.103 121.223 -0.101 0.000 2.056 236 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 236 L C 2.855 179.619 176.870 -0.176 0.000 1.078 236 L CA 1.506 56.315 54.840 -0.051 0.000 0.749 236 L CB -0.611 41.495 42.059 0.078 0.000 0.901 236 L HN 0.405 nan 8.230 nan 0.000 0.433 237 S N 0.067 115.671 115.700 -0.159 0.000 2.368 237 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 237 S C 1.955 176.398 174.600 -0.262 0.000 1.029 237 S CA 0.798 58.881 58.200 -0.194 0.000 0.988 237 S CB -0.707 62.441 63.200 -0.086 0.000 0.838 237 S HN 0.330 nan 8.310 nan 0.000 0.462 238 L N 1.303 122.341 121.223 -0.309 0.000 2.093 238 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 238 L C 2.901 179.598 176.870 -0.288 0.000 1.085 238 L CA 1.237 55.814 54.840 -0.440 0.000 0.755 238 L CB -0.865 40.699 42.059 -0.825 0.000 0.904 238 L HN 0.344 nan 8.230 nan 0.000 0.435 239 S N 0.112 115.569 115.700 -0.405 0.000 2.382 239 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 239 S C 2.215 176.641 174.600 -0.289 0.000 1.027 239 S CA 1.185 59.085 58.200 -0.500 0.000 0.991 239 S CB -0.205 62.202 63.200 -1.322 0.000 0.823 239 S HN 0.490 nan 8.310 nan 0.000 0.469 240 A N 0.930 123.513 122.820 -0.395 0.000 1.902 240 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 240 A C 2.297 179.785 177.584 -0.160 0.000 1.181 240 A CA 1.501 53.308 52.037 -0.384 0.000 0.623 240 A CB -0.765 17.506 19.000 -1.214 0.000 0.818 240 A HN 0.361 nan 8.150 nan 0.000 0.443 241 V N -1.396 118.465 119.914 -0.088 0.000 2.453 241 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 241 V C 2.219 178.423 176.094 0.183 0.000 1.048 241 V CA 1.740 64.125 62.300 0.143 0.000 1.049 241 V CB -0.870 31.062 31.823 0.182 0.000 0.672 241 V HN 0.640 nan 8.190 nan 0.000 0.457 242 F N 0.561 120.545 119.950 0.056 0.000 2.134 242 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 242 F C 1.939 177.647 175.800 -0.153 0.000 1.097 242 F CA 1.774 59.747 58.000 -0.046 0.000 1.264 242 F CB -0.327 38.587 39.000 -0.143 0.000 1.001 242 F HN 0.158 nan 8.300 nan 0.000 0.479 243 F N 0.007 120.010 119.950 0.088 0.000 2.502 243 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 243 F C 2.517 178.314 175.800 -0.005 0.000 1.111 243 F CA 1.084 59.096 58.000 0.020 0.000 1.445 243 F CB -0.833 38.268 39.000 0.169 0.000 1.081 243 F HN -0.086 nan 8.300 nan 0.000 0.558 244 S N -0.014 115.806 115.700 0.201 0.000 2.345 244 S HA -0.124 4.346 4.470 -0.000 0.000 0.219 244 S C 2.447 177.120 174.600 0.123 0.000 1.031 244 S CA 1.017 59.346 58.200 0.215 0.000 0.984 244 S CB -0.685 62.691 63.200 0.293 0.000 0.874 244 S HN 0.344 nan 8.310 nan 0.000 0.451 245 A N 1.400 124.236 122.820 0.027 0.000 1.908 245 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 245 A C 2.137 179.668 177.584 -0.089 0.000 1.181 245 A CA 1.505 53.531 52.037 -0.019 0.000 0.627 245 A CB -0.762 18.183 19.000 -0.092 0.000 0.818 245 A HN 0.412 nan 8.150 nan 0.000 0.445 246 L N 0.475 121.543 121.223 -0.259 0.000 2.046 246 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 246 L C 2.708 179.544 176.870 -0.057 0.000 1.077 246 L CA 2.428 57.119 54.840 -0.249 0.000 0.747 246 L CB -0.822 40.983 42.059 -0.423 0.000 0.896 246 L HN 0.668 nan 8.230 nan 0.000 0.432 247 C N -1.062 118.243 119.300 0.009 0.000 2.419 247 C HA -0.083 4.377 4.460 -0.000 0.000 0.283 247 C C 2.382 177.451 174.990 0.133 0.000 1.373 247 C CA 0.467 59.492 59.018 0.013 0.000 1.781 247 C CB -0.871 26.899 27.740 0.049 0.000 1.886 247 C HN 0.593 nan 8.230 nan 0.000 0.520 248 M N -0.016 119.693 119.600 0.181 0.000 2.466 248 M HA 0.211 4.690 4.480 -0.000 0.000 0.265 248 M C 1.983 178.394 176.300 0.186 0.000 1.122 248 M CA 0.753 56.198 55.300 0.242 0.000 1.157 248 M CB -1.039 31.719 32.600 0.264 0.000 1.352 248 M HN 0.419 nan 8.290 nan 0.000 0.464 249 I N 1.704 122.349 120.570 0.126 0.000 2.493 249 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 249 I C 1.982 178.160 176.117 0.101 0.000 1.160 249 I CA 1.072 62.435 61.300 0.104 0.000 1.445 249 I CB -0.245 37.784 38.000 0.048 0.000 1.086 249 I HN 0.289 nan 8.210 nan 0.000 0.433 250 I N -3.388 117.252 120.570 0.117 0.000 3.603 250 I HA 0.122 4.292 4.170 -0.000 0.000 0.297 250 I C 0.279 176.532 176.117 0.227 0.000 1.269 250 I CA 0.120 61.514 61.300 0.156 0.000 1.361 250 I CB -0.821 37.273 38.000 0.157 0.000 1.063 250 I HN -0.095 nan 8.210 nan 0.000 0.448 251 T N 2.686 117.376 114.554 0.225 0.000 2.729 251 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 251 T C 0.983 175.700 174.700 0.027 0.000 0.928 251 T CA 0.494 62.679 62.100 0.142 0.000 1.045 251 T CB 1.075 70.068 68.868 0.209 0.000 0.902 251 T HN 0.658 nan 8.240 nan 0.000 0.500 252 G N 2.906 111.732 108.800 0.042 0.000 2.176 252 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.232 252 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.232 252 G C 0.818 175.777 174.900 0.097 0.000 0.986 252 G CA 0.870 46.043 45.100 0.123 0.000 0.643 252 G HN 0.906 nan 8.290 nan 0.000 0.522 253 T N -1.569 113.068 114.554 0.138 0.000 3.478 253 T HA 0.413 4.763 4.350 -0.000 0.000 0.223 253 T C 2.461 177.278 174.700 0.196 0.000 0.958 253 T CA 1.154 63.330 62.100 0.128 0.000 1.324 253 T CB -0.437 68.482 68.868 0.084 0.000 1.262 253 T HN 0.927 nan 8.240 nan 0.000 0.379 254 I N -3.150 117.515 120.570 0.159 0.000 3.030 254 I HA 0.398 4.568 4.170 -0.000 0.000 0.270 254 I C 0.711 176.880 176.117 0.086 0.000 1.211 254 I CA -0.333 61.052 61.300 0.141 0.000 1.479 254 I CB 0.237 38.315 38.000 0.130 0.000 1.105 254 I HN 0.312 nan 8.210 nan 0.000 0.447 255 W N 2.775 123.978 121.300 -0.162 0.000 2.781 255 W HA 0.363 5.023 4.660 -0.000 0.000 0.333 255 W C -1.365 174.908 176.519 -0.411 0.000 1.047 255 W CA -0.934 56.115 57.345 -0.493 0.000 1.236 255 W CB 2.023 31.046 29.460 -0.728 0.000 1.394 255 W HN 0.173 nan 8.180 nan 0.000 0.466 256 F N 1.407 120.887 119.950 -0.784 0.000 2.899 256 F HA 0.344 4.871 4.527 -0.000 0.000 0.337 256 F C 0.296 175.881 175.800 -0.358 0.000 1.129 256 F CA -0.560 57.247 58.000 -0.321 0.000 1.128 256 F CB -0.101 38.814 39.000 -0.142 0.000 1.154 256 F HN -0.132 nan 8.300 nan 0.000 0.531 257 D N 0.766 120.520 120.400 -1.076 0.000 2.507 257 D HA 0.154 4.793 4.640 -0.000 0.000 0.280 257 D C -0.006 176.246 176.300 -0.079 0.000 1.219 257 D CA -0.242 53.425 54.000 -0.555 0.000 1.085 257 D CB 0.442 40.754 40.800 -0.813 0.000 1.134 257 D HN 0.036 nan 8.370 nan 0.000 0.583 258 Q N 0.072 119.951 119.800 0.132 0.000 2.286 258 Q HA 0.002 4.342 4.340 -0.000 0.000 0.267 258 Q C 0.776 177.129 176.000 0.589 0.000 1.028 258 Q CA 0.093 56.097 55.803 0.335 0.000 0.901 258 Q CB 0.582 29.460 28.738 0.233 0.000 1.183 258 Q HN 0.541 nan 8.270 nan 0.000 0.392 259 W N 2.183 123.855 121.300 0.620 0.000 2.325 259 W HA -0.225 4.435 4.660 -0.000 0.000 0.299 259 W C 2.036 178.789 176.519 0.390 0.000 1.215 259 W CA 0.953 58.535 57.345 0.395 0.000 1.244 259 W CB 0.007 29.554 29.460 0.145 0.000 1.140 259 W HN 0.547 nan 8.180 nan 0.000 0.523 260 V N 0.787 120.994 119.914 0.487 0.000 2.469 260 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 260 V C 1.570 177.884 176.094 0.368 0.000 1.064 260 V CA 2.423 64.782 62.300 0.099 0.000 1.066 260 V CB -0.470 31.037 31.823 -0.527 0.000 0.667 260 V HN 0.075 nan 8.190 nan 0.000 0.461 261 D N -1.400 119.242 120.400 0.402 0.000 2.312 261 D HA -0.164 4.476 4.640 -0.000 0.000 0.211 261 D C 1.562 178.130 176.300 0.447 0.000 0.964 261 D CA 1.125 55.361 54.000 0.393 0.000 0.877 261 D CB -0.216 40.801 40.800 0.362 0.000 0.924 261 D HN 0.815 nan 8.370 nan 0.000 0.515 262 W N 0.627 122.022 121.300 0.158 0.000 2.342 262 W HA -0.197 4.463 4.660 -0.000 0.000 0.297 262 W C 1.145 177.688 176.519 0.041 0.000 1.213 262 W CA 0.895 58.067 57.345 -0.288 0.000 1.251 262 W CB -0.563 28.409 29.460 -0.815 0.000 1.136 262 W HN -0.050 nan 8.180 nan 0.000 0.526 263 W N 1.013 122.491 121.300 0.296 0.000 2.848 263 W HA -0.094 4.565 4.660 -0.000 0.000 0.241 263 W C 2.197 178.657 176.519 -0.099 0.000 1.289 263 W CA 0.556 57.949 57.345 0.079 0.000 1.396 263 W CB -0.701 28.885 29.460 0.210 0.000 1.138 263 W HN -0.050 nan 8.180 nan 0.000 0.677 264 Q N 0.223 120.101 119.800 0.129 0.000 2.224 264 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 264 Q C 2.188 178.183 176.000 -0.009 0.000 0.970 264 Q CA 1.542 57.389 55.803 0.073 0.000 0.865 264 Q CB -1.108 27.697 28.738 0.111 0.000 0.922 264 Q HN 0.705 nan 8.270 nan 0.000 0.445 265 W N -0.334 120.871 121.300 -0.159 0.000 2.342 265 W HA -0.204 4.455 4.660 -0.000 0.000 0.297 265 W C 1.553 178.046 176.519 -0.044 0.000 1.213 265 W CA 0.557 57.798 57.345 -0.174 0.000 1.251 265 W CB -1.336 27.913 29.460 -0.351 0.000 1.136 265 W HN 0.237 nan 8.180 nan 0.000 0.526 266 W N 2.250 122.788 121.300 -1.270 0.000 2.441 266 W HA -0.125 4.535 4.660 -0.000 0.000 0.302 266 W C 2.133 178.494 176.519 -0.262 0.000 1.191 266 W CA 2.023 58.738 57.345 -1.050 0.000 1.327 266 W CB -0.661 28.120 29.460 -1.131 0.000 1.128 266 W HN -0.244 nan 8.180 nan 0.000 0.522 267 V N 1.947 121.828 119.914 -0.056 0.000 2.490 267 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 267 V C 1.979 178.053 176.094 -0.032 0.000 1.061 267 V CA 1.671 63.943 62.300 -0.047 0.000 1.064 267 V CB -0.782 31.042 31.823 0.001 0.000 0.670 267 V HN -0.028 nan 8.190 nan 0.000 0.461 268 K N 0.150 120.503 120.400 -0.077 0.000 2.476 268 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 268 K C 0.130 176.586 176.600 -0.240 0.000 1.025 268 K CA -0.245 55.983 56.287 -0.098 0.000 1.138 268 K CB -0.309 32.157 32.500 -0.058 0.000 0.860 268 K HN 0.245 nan 8.250 nan 0.000 0.515 269 L N 2.090 123.057 121.223 -0.428 0.000 2.534 269 L HA 0.047 4.386 4.340 -0.000 0.000 0.271 269 L C -1.353 174.864 176.870 -1.087 0.000 1.178 269 L CA -1.505 52.715 54.840 -1.034 0.000 0.907 269 L CB 0.336 41.243 42.059 -1.920 0.000 1.164 269 L HN -0.046 nan 8.230 nan 0.000 0.482 270 P HA -0.265 nan 4.420 nan 0.000 0.222 270 P C 1.049 178.139 177.300 -0.350 0.000 1.159 270 P CA 2.166 65.010 63.100 -0.425 0.000 0.920 270 P CB -0.190 31.362 31.700 -0.247 0.000 0.793 271 W N -1.593 119.482 121.300 -0.374 0.000 2.721 271 W HA 0.007 4.667 4.660 -0.000 0.000 0.245 271 W C 0.720 177.146 176.519 -0.154 0.000 1.276 271 W CA 0.325 57.482 57.345 -0.313 0.000 1.342 271 W CB -1.580 27.632 29.460 -0.413 0.000 1.135 271 W HN 0.241 nan 8.180 nan 0.000 0.654 272 W N -2.376 118.793 121.300 -0.218 0.000 1.262 272 W HA 0.615 5.275 4.660 -0.000 0.000 0.190 272 W C 1.535 177.945 176.519 -0.182 0.000 0.745 272 W CA -0.985 56.287 57.345 -0.123 0.000 0.841 272 W CB -1.153 28.269 29.460 -0.063 0.000 0.861 272 W HN -0.095 nan 8.180 nan 0.000 0.455 273 A N 2.282 125.198 122.820 0.160 0.000 1.903 273 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 273 A C 1.567 179.170 177.584 0.033 0.000 1.191 273 A CA 2.557 54.634 52.037 0.067 0.000 0.638 273 A CB -0.884 18.080 19.000 -0.060 0.000 0.823 273 A HN 0.373 nan 8.150 nan 0.000 0.451 274 N N -0.895 117.821 118.700 0.027 0.000 2.280 274 N HA 0.248 4.988 4.740 -0.000 0.000 0.192 274 N C -0.099 175.429 175.510 0.030 0.000 1.109 274 N CA -0.095 52.966 53.050 0.019 0.000 0.855 274 N CB 0.000 38.492 38.487 0.009 0.000 0.974 274 N HN 0.494 nan 8.380 nan 0.000 0.482 275 I N 3.122 123.726 120.570 0.056 0.000 2.668 275 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 275 I C -1.529 174.602 176.117 0.025 0.000 1.168 275 I CA -1.244 60.089 61.300 0.055 0.000 1.424 275 I CB 0.172 38.229 38.000 0.094 0.000 1.377 275 I HN 0.008 nan 8.210 nan 0.000 0.560 276 P HA 0.294 nan 4.420 nan 0.000 0.273 276 P C 0.106 177.406 177.300 -0.000 0.000 1.250 276 P CA 0.200 63.304 63.100 0.007 0.000 0.793 276 P CB 0.865 32.570 31.700 0.008 0.000 1.011 277 G N -1.222 107.574 108.800 -0.006 0.000 2.710 277 G HA2 0.389 4.349 3.960 -0.000 0.000 0.668 277 G HA3 0.389 4.349 3.960 -0.000 0.000 0.668 277 G C -0.028 174.857 174.900 -0.025 0.000 1.320 277 G CA 0.088 45.181 45.100 -0.012 0.000 0.860 277 G HN 1.183 nan 8.290 nan 0.000 0.538 278 G N -1.558 107.225 108.800 -0.028 0.000 2.741 278 G HA2 0.124 4.083 3.960 -0.000 0.000 0.222 278 G HA3 0.124 4.083 3.960 -0.000 0.000 0.222 278 G C 0.847 175.727 174.900 -0.034 0.000 1.364 278 G CA 0.265 45.341 45.100 -0.040 0.000 0.866 278 G HN 1.621 nan 8.290 nan 0.000 0.555 279 I N 0.668 121.214 120.570 -0.039 0.000 2.500 279 I HA 0.001 4.171 4.170 -0.000 0.000 0.252 279 I C 1.685 177.787 176.117 -0.026 0.000 1.142 279 I CA 1.143 62.426 61.300 -0.028 0.000 1.451 279 I CB -0.874 37.108 38.000 -0.029 0.000 1.093 279 I HN 0.452 nan 8.210 nan 0.000 0.430 280 N N 1.649 120.327 118.700 -0.037 0.000 2.451 280 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 280 N C 0.490 175.984 175.510 -0.027 0.000 1.167 280 N CA 0.198 53.230 53.050 -0.030 0.000 0.898 280 N CB 1.249 39.712 38.487 -0.039 0.000 1.176 280 N HN 0.337 nan 8.380 nan 0.000 0.507 281 G N 0.000 108.787 108.800 -0.022 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 45.091 45.100 -0.015 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925