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 1yf6_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 YTNALALALH 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 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 2 L N 0.364 121.502 121.223 -0.142 0.000 2.371 2 L HA 0.663 5.003 4.340 0.000 0.000 0.262 2 L C -0.022 176.710 176.870 -0.230 0.000 1.006 2 L CA -0.295 54.426 54.840 -0.197 0.000 0.818 2 L CB 1.630 43.569 42.059 -0.200 0.000 1.354 2 L HN 0.750 nan 8.230 nan 0.000 0.415 3 L N 0.543 121.563 121.223 -0.338 0.000 2.473 3 L HA 0.157 4.497 4.340 0.000 0.000 0.268 3 L C 1.583 178.181 176.870 -0.454 0.000 1.215 3 L CA 0.137 54.690 54.840 -0.479 0.000 0.823 3 L CB 0.804 42.351 42.059 -0.854 0.000 1.099 3 L HN 0.955 nan 8.230 nan 0.000 0.483 4 S N 1.044 116.526 115.700 -0.362 0.000 2.419 4 S HA -0.223 4.247 4.470 0.000 0.000 0.235 4 S C 1.105 175.659 174.600 -0.076 0.000 1.019 4 S CA 1.397 59.502 58.200 -0.159 0.000 0.982 4 S CB -0.497 62.683 63.200 -0.033 0.000 0.789 4 S HN 0.647 nan 8.310 nan 0.000 0.490 5 F N 0.348 120.310 119.950 0.020 0.000 2.639 5 F HA 0.597 5.124 4.527 0.000 0.000 0.302 5 F C 1.547 177.424 175.800 0.128 0.000 1.097 5 F CA -0.943 57.094 58.000 0.062 0.000 1.294 5 F CB -0.363 38.692 39.000 0.091 0.000 1.027 5 F HN 0.196 nan 8.300 nan 0.000 0.550 6 E N 1.332 121.480 120.200 -0.087 0.000 2.112 6 E HA -0.141 4.209 4.350 0.000 0.000 0.190 6 E C 2.341 178.978 176.600 0.062 0.000 0.979 6 E CA 0.512 56.929 56.400 0.028 0.000 0.814 6 E CB -0.044 29.525 29.700 -0.218 0.000 0.762 6 E HN 0.456 nan 8.360 nan 0.000 0.460 7 R N 1.161 121.638 120.500 -0.037 0.000 2.103 7 R HA -0.211 4.129 4.340 0.000 0.000 0.242 7 R C 2.355 178.616 176.300 -0.064 0.000 1.142 7 R CA 2.289 58.345 56.100 -0.074 0.000 0.960 7 R CB -0.254 30.002 30.300 -0.074 0.000 0.858 7 R HN 0.138 nan 8.270 nan 0.000 0.439 8 K N -1.131 119.209 120.400 -0.099 0.000 2.360 8 K HA -0.185 4.135 4.320 0.000 0.000 0.201 8 K C 1.120 177.554 176.600 -0.276 0.000 1.046 8 K CA 1.624 57.778 56.287 -0.222 0.000 0.940 8 K CB -0.219 32.078 32.500 -0.339 0.000 0.748 8 K HN 0.327 nan 8.250 nan 0.000 0.465 9 Y N 1.130 121.436 120.300 0.010 0.000 2.503 9 Y HA 0.189 4.739 4.550 0.000 0.000 0.278 9 Y C 0.866 176.792 175.900 0.043 0.000 1.111 9 Y CA -0.201 57.918 58.100 0.032 0.000 1.270 9 Y CB 0.316 38.806 38.460 0.050 0.000 1.063 9 Y HN -0.147 nan 8.280 nan 0.000 0.548 10 R N 2.004 122.550 120.500 0.077 0.000 4.576 10 R HA 0.140 4.480 4.340 0.000 0.000 0.185 10 R C -0.322 176.086 176.300 0.181 0.000 1.837 10 R CA -0.102 55.989 56.100 -0.014 0.000 1.520 10 R CB -0.713 29.270 30.300 -0.529 0.000 1.403 10 R HN 0.094 nan 8.270 nan 0.000 0.831 11 V N -1.659 118.405 119.914 0.250 0.000 3.096 11 V HA 0.629 4.749 4.120 0.000 0.000 0.319 11 V C -2.124 174.124 176.094 0.257 0.000 1.082 11 V CA -2.518 59.904 62.300 0.203 0.000 1.022 11 V CB 1.544 33.438 31.823 0.118 0.000 1.103 11 V HN 0.178 nan 8.190 nan 0.000 0.455 12 P HA 0.612 nan 4.420 nan 0.000 0.276 12 P C 0.098 177.467 177.300 0.115 0.000 1.244 12 P CA 0.735 63.932 63.100 0.163 0.000 0.801 12 P CB 1.181 32.959 31.700 0.130 0.000 1.006 13 G N -0.966 107.891 108.800 0.094 0.000 2.587 13 G HA2 0.362 4.322 3.960 0.000 0.000 0.686 13 G HA3 0.362 4.322 3.960 0.000 0.000 0.686 13 G C 0.192 175.127 174.900 0.057 0.000 1.236 13 G CA 0.237 45.381 45.100 0.072 0.000 0.820 13 G HN 1.005 nan 8.290 nan 0.000 0.645 14 G N -1.508 107.328 108.800 0.061 0.000 2.238 14 G HA2 0.192 4.152 3.960 0.000 0.000 0.217 14 G HA3 0.192 4.152 3.960 0.000 0.000 0.217 14 G C 1.237 176.190 174.900 0.089 0.000 0.996 14 G CA 1.200 46.337 45.100 0.061 0.000 0.632 14 G HN 2.822 nan 8.290 nan 0.000 0.503 15 T N -0.263 114.354 114.554 0.106 0.000 2.903 15 T HA 0.568 4.918 4.350 0.000 0.000 0.314 15 T C 1.569 176.353 174.700 0.139 0.000 1.078 15 T CA 0.376 62.567 62.100 0.152 0.000 1.114 15 T CB 1.385 70.340 68.868 0.145 0.000 0.987 15 T HN 0.343 nan 8.240 nan 0.000 0.548 16 L N 1.344 122.683 121.223 0.195 0.000 2.463 16 L HA 0.325 4.665 4.340 0.000 0.000 0.219 16 L C 0.008 176.927 176.870 0.082 0.000 1.088 16 L CA -0.042 54.901 54.840 0.172 0.000 0.849 16 L CB 0.437 42.670 42.059 0.290 0.000 1.012 16 L HN 0.489 nan 8.230 nan 0.000 0.468 17 V N -1.187 118.735 119.914 0.014 0.000 2.888 17 V HA 0.601 4.721 4.120 0.000 0.000 0.309 17 V C 0.604 176.624 176.094 -0.123 0.000 1.114 17 V CA -0.171 62.005 62.300 -0.207 0.000 0.940 17 V CB 1.530 32.923 31.823 -0.717 0.000 1.021 17 V HN 0.249 nan 8.190 nan 0.000 0.426 18 G N 2.250 110.981 108.800 -0.115 0.000 2.176 18 G HA2 0.056 4.016 3.960 0.000 0.000 0.253 18 G HA3 0.056 4.016 3.960 0.000 0.000 0.253 18 G C 1.249 176.132 174.900 -0.028 0.000 0.979 18 G CA 0.804 45.889 45.100 -0.026 0.000 0.641 18 G HN 2.427 nan 8.290 nan 0.000 0.530 19 G N 1.256 110.051 108.800 -0.008 0.000 2.629 19 G HA2 -0.301 3.659 3.960 0.000 0.000 0.313 19 G HA3 -0.301 3.659 3.960 0.000 0.000 0.313 19 G C 1.024 175.931 174.900 0.012 0.000 1.217 19 G CA 1.496 46.597 45.100 0.001 0.000 0.994 19 G HN 1.970 nan 8.290 nan 0.000 0.549 20 N N 1.586 120.284 118.700 -0.004 0.000 2.336 20 N HA 0.144 4.884 4.740 0.000 0.000 0.189 20 N C 2.284 177.778 175.510 -0.027 0.000 1.113 20 N CA 1.104 54.162 53.050 0.014 0.000 0.858 20 N CB 0.154 38.660 38.487 0.032 0.000 0.970 20 N HN 0.711 nan 8.380 nan 0.000 0.471 21 L N -0.344 120.798 121.223 -0.136 0.000 1.997 21 L HA -0.142 4.198 4.340 0.000 0.000 0.216 21 L C 0.565 177.170 176.870 -0.442 0.000 1.074 21 L CA 1.718 56.337 54.840 -0.369 0.000 0.763 21 L CB -0.161 41.533 42.059 -0.607 0.000 0.890 21 L HN 0.017 nan 8.230 nan 0.000 0.434 22 F N -1.456 118.476 119.950 -0.030 0.000 2.708 22 F HA 0.204 4.731 4.527 0.000 0.000 0.300 22 F C 0.243 175.583 175.800 -0.766 0.000 1.118 22 F CA -0.898 56.881 58.000 -0.368 0.000 1.307 22 F CB -0.078 38.706 39.000 -0.360 0.000 0.986 22 F HN -0.067 nan 8.300 nan 0.000 0.522 23 D N 2.223 122.514 120.400 -0.181 0.000 2.508 23 D HA 0.253 4.893 4.640 0.000 0.000 0.224 23 D C -0.544 175.721 176.300 -0.059 0.000 1.171 23 D CA 0.342 54.262 54.000 -0.132 0.000 1.006 23 D CB -0.395 40.442 40.800 0.062 0.000 1.073 23 D HN 0.141 nan 8.370 nan 0.000 0.513 24 F N -0.348 119.434 119.950 -0.280 0.000 2.817 24 F HA 0.607 5.134 4.527 0.000 0.000 0.317 24 F C -1.391 174.224 175.800 -0.308 0.000 1.168 24 F CA -1.592 56.332 58.000 -0.126 0.000 0.911 24 F CB 0.892 39.927 39.000 0.058 0.000 1.337 24 F HN -0.113 nan 8.300 nan 0.000 0.464 25 W N 0.495 122.026 121.300 0.385 0.000 2.719 25 W HA 0.738 5.398 4.660 0.000 0.000 0.352 25 W C -1.438 175.253 176.519 0.287 0.000 1.085 25 W CA -1.260 56.246 57.345 0.269 0.000 1.187 25 W CB 2.218 31.816 29.460 0.230 0.000 1.417 25 W HN 0.344 nan 8.180 nan 0.000 0.557 26 V N 2.310 122.507 119.914 0.473 0.000 2.340 26 V HA 0.477 4.597 4.120 0.000 0.000 0.277 26 V C 0.681 176.995 176.094 0.367 0.000 1.017 26 V CA 0.395 62.907 62.300 0.354 0.000 0.820 26 V CB 0.503 32.498 31.823 0.287 0.000 1.028 26 V HN 0.981 nan 8.190 nan 0.000 0.436 27 G N 7.317 116.264 108.800 0.245 0.000 2.561 27 G HA2 -0.213 3.747 3.960 0.000 0.000 0.289 27 G HA3 -0.213 3.747 3.960 0.000 0.000 0.289 27 G C -0.896 174.051 174.900 0.078 0.000 1.169 27 G CA 0.478 45.663 45.100 0.141 0.000 0.980 27 G HN 0.564 nan 8.290 nan 0.000 0.550 28 P HA 0.235 nan 4.420 nan 0.000 0.234 28 P C 0.511 177.783 177.300 -0.046 0.000 1.175 28 P CA 0.390 63.374 63.100 -0.195 0.000 0.801 28 P CB 0.071 31.522 31.700 -0.416 0.000 0.891 29 F N 0.494 120.595 119.950 0.252 0.000 2.456 29 F HA 0.195 4.722 4.527 0.000 0.000 0.358 29 F C 1.141 177.118 175.800 0.294 0.000 1.095 29 F CA -0.842 57.304 58.000 0.243 0.000 1.216 29 F CB -0.134 38.953 39.000 0.145 0.000 1.125 29 F HN -0.111 nan 8.300 nan 0.000 0.549 30 Y N 3.233 123.680 120.300 0.245 0.000 2.304 30 Y HA 0.393 4.943 4.550 0.000 0.000 0.327 30 Y C 0.212 175.989 175.900 -0.206 0.000 1.209 30 Y CA -0.668 57.290 58.100 -0.238 0.000 1.299 30 Y CB 0.851 39.139 38.460 -0.287 0.000 1.249 30 Y HN 0.457 nan 8.280 nan 0.000 0.519 31 V N 3.849 122.974 119.914 -1.314 0.000 3.064 31 V HA 0.457 4.577 4.120 0.000 0.000 0.215 31 V C 0.954 176.402 176.094 -1.077 0.000 1.167 31 V CA 0.569 62.292 62.300 -0.961 0.000 1.286 31 V CB -1.087 30.214 31.823 -0.870 0.000 1.103 31 V HN 1.248 nan 8.190 nan 0.000 0.510 32 G N -0.581 107.501 108.800 -1.197 0.000 2.846 32 G HA2 -0.281 3.679 3.960 0.000 0.000 0.660 32 G HA3 -0.281 3.679 3.960 0.000 0.000 0.660 32 G C 0.023 174.715 174.900 -0.347 0.000 1.464 32 G CA 0.290 45.072 45.100 -0.530 0.000 0.891 32 G HN 0.518 nan 8.290 nan 0.000 0.552 33 F N 0.368 120.147 119.950 -0.286 0.000 2.095 33 F HA 0.062 4.589 4.527 0.000 0.000 0.298 33 F C 2.367 177.799 175.800 -0.613 0.000 1.104 33 F CA 2.634 60.297 58.000 -0.563 0.000 1.232 33 F CB -0.282 38.413 39.000 -0.507 0.000 0.987 33 F HN 0.321 nan 8.300 nan 0.000 0.475 34 F N 0.414 120.262 119.950 -0.171 0.000 2.699 34 F HA 0.126 4.653 4.527 0.000 0.000 0.298 34 F C 2.467 178.147 175.800 -0.201 0.000 1.154 34 F CA 0.813 58.705 58.000 -0.179 0.000 1.457 34 F CB -1.177 37.861 39.000 0.063 0.000 1.106 34 F HN 0.067 nan 8.300 nan 0.000 0.585 35 G N -0.351 108.339 108.800 -0.183 0.000 2.408 35 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 35 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 35 G C 1.762 176.541 174.900 -0.201 0.000 1.156 35 G CA 0.813 45.803 45.100 -0.183 0.000 0.793 35 G HN 0.221 nan 8.290 nan 0.000 0.535 36 V N 1.542 121.186 119.914 -0.450 0.000 2.379 36 V HA -0.061 4.059 4.120 0.000 0.000 0.245 36 V C 3.292 179.188 176.094 -0.329 0.000 1.044 36 V CA 1.854 63.874 62.300 -0.467 0.000 1.036 36 V CB -0.688 30.601 31.823 -0.890 0.000 0.664 36 V HN 0.439 nan 8.190 nan 0.000 0.453 37 A N 0.030 122.552 122.820 -0.497 0.000 1.877 37 A HA -0.232 4.088 4.320 0.000 0.000 0.216 37 A C 2.410 180.058 177.584 0.107 0.000 1.186 37 A CA 2.568 54.431 52.037 -0.289 0.000 0.620 37 A CB -1.054 17.798 19.000 -0.246 0.000 0.822 37 A HN 0.494 nan 8.150 nan 0.000 0.443 38 T N -0.807 113.865 114.554 0.196 0.000 2.684 38 T HA -0.166 4.184 4.350 0.000 0.000 0.267 38 T C 1.624 176.450 174.700 0.211 0.000 1.036 38 T CA 1.648 63.934 62.100 0.309 0.000 1.148 38 T CB -0.427 68.662 68.868 0.368 0.000 0.863 38 T HN 0.478 nan 8.240 nan 0.000 0.436 39 F N 1.127 121.092 119.950 0.025 0.000 2.134 39 F HA -0.050 4.477 4.527 0.000 0.000 0.299 39 F C 1.881 177.663 175.800 -0.030 0.000 1.097 39 F CA 0.934 58.923 58.000 -0.017 0.000 1.264 39 F CB -0.451 38.513 39.000 -0.060 0.000 1.001 39 F HN 0.138 nan 8.300 nan 0.000 0.479 40 F N 0.265 120.189 119.950 -0.043 0.000 2.046 40 F HA -0.231 4.296 4.527 0.000 0.000 0.297 40 F C 1.970 177.606 175.800 -0.273 0.000 1.123 40 F CA 1.843 59.714 58.000 -0.215 0.000 1.199 40 F CB -1.150 37.607 39.000 -0.405 0.000 0.972 40 F HN -0.037 nan 8.300 nan 0.000 0.474 41 F N 0.761 120.568 119.950 -0.238 0.000 2.126 41 F HA -0.126 4.401 4.527 0.000 0.000 0.299 41 F C 2.637 178.202 175.800 -0.392 0.000 1.096 41 F CA 1.368 59.152 58.000 -0.360 0.000 1.255 41 F CB -1.614 37.292 39.000 -0.156 0.000 0.997 41 F HN 0.111 nan 8.300 nan 0.000 0.479 42 A N -0.120 122.615 122.820 -0.141 0.000 1.873 42 A HA -0.025 4.295 4.320 0.000 0.000 0.215 42 A C 2.442 179.816 177.584 -0.349 0.000 1.186 42 A CA 1.781 53.672 52.037 -0.243 0.000 0.616 42 A CB -1.324 17.546 19.000 -0.215 0.000 0.823 42 A HN 0.300 nan 8.150 nan 0.000 0.442 43 A N -0.442 122.073 122.820 -0.509 0.000 1.858 43 A HA -0.055 4.265 4.320 0.000 0.000 0.216 43 A C 2.142 179.509 177.584 -0.362 0.000 1.190 43 A CA 1.793 53.522 52.037 -0.513 0.000 0.617 43 A CB -0.717 17.873 19.000 -0.683 0.000 0.827 43 A HN 0.710 nan 8.150 nan 0.000 0.443 44 L N 0.189 121.152 121.223 -0.434 0.000 2.083 44 L HA -0.037 4.303 4.340 0.000 0.000 0.209 44 L C 2.361 179.088 176.870 -0.238 0.000 1.083 44 L CA 2.341 56.962 54.840 -0.365 0.000 0.752 44 L CB -1.099 40.629 42.059 -0.553 0.000 0.899 44 L HN 0.310 nan 8.230 nan 0.000 0.433 45 G N -0.356 108.297 108.800 -0.246 0.000 2.404 45 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 45 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 45 G C 1.647 176.455 174.900 -0.153 0.000 1.174 45 G CA 1.048 46.027 45.100 -0.201 0.000 0.780 45 G HN 0.462 nan 8.290 nan 0.000 0.537 46 I N 0.517 120.988 120.570 -0.165 0.000 2.286 46 I HA -0.124 4.046 4.170 0.000 0.000 0.248 46 I C 2.625 178.714 176.117 -0.045 0.000 1.115 46 I CA 0.738 61.972 61.300 -0.109 0.000 1.392 46 I CB -0.162 37.759 38.000 -0.133 0.000 1.065 46 I HN 0.164 nan 8.210 nan 0.000 0.418 47 I N 0.451 120.982 120.570 -0.066 0.000 2.252 47 I HA -0.287 3.883 4.170 0.000 0.000 0.245 47 I C 2.383 178.542 176.117 0.070 0.000 1.102 47 I CA 1.376 62.669 61.300 -0.012 0.000 1.385 47 I CB -0.200 37.760 38.000 -0.067 0.000 1.064 47 I HN 0.202 nan 8.210 nan 0.000 0.414 48 L N 0.196 121.451 121.223 0.055 0.000 2.141 48 L HA -0.175 4.165 4.340 0.000 0.000 0.209 48 L C 2.426 179.375 176.870 0.132 0.000 1.094 48 L CA 1.226 56.159 54.840 0.154 0.000 0.763 48 L CB -0.339 41.762 42.059 0.071 0.000 0.908 48 L HN 0.246 nan 8.230 nan 0.000 0.437 49 I N -0.230 120.376 120.570 0.061 0.000 2.353 49 I HA -0.206 3.964 4.170 0.000 0.000 0.248 49 I C 2.776 178.949 176.117 0.093 0.000 1.119 49 I CA 0.937 62.266 61.300 0.048 0.000 1.417 49 I CB -0.351 37.658 38.000 0.014 0.000 1.078 49 I HN 0.165 nan 8.210 nan 0.000 0.421 50 A N 0.343 123.258 122.820 0.159 0.000 1.933 50 A HA -0.256 4.064 4.320 0.000 0.000 0.218 50 A C 2.122 179.837 177.584 0.218 0.000 1.175 50 A CA 1.314 53.513 52.037 0.270 0.000 0.628 50 A CB -0.980 18.222 19.000 0.338 0.000 0.814 50 A HN 0.642 nan 8.150 nan 0.000 0.444 51 W N 0.872 122.174 121.300 0.003 0.000 2.379 51 W HA -0.122 4.538 4.660 0.000 0.000 0.307 51 W C 2.667 179.137 176.519 -0.083 0.000 1.200 51 W CA 1.255 58.581 57.345 -0.032 0.000 1.297 51 W CB -0.942 28.504 29.460 -0.023 0.000 1.140 51 W HN 0.315 nan 8.180 nan 0.000 0.507 52 S N 0.239 115.926 115.700 -0.021 0.000 2.370 52 S HA -0.216 4.254 4.470 0.000 0.000 0.226 52 S C 2.093 176.594 174.600 -0.165 0.000 1.033 52 S CA 2.220 60.315 58.200 -0.176 0.000 1.011 52 S CB -0.809 62.333 63.200 -0.097 0.000 0.852 52 S HN 0.275 nan 8.310 nan 0.000 0.457 53 A N 0.604 123.326 122.820 -0.164 0.000 1.933 53 A HA -0.019 4.301 4.320 0.000 0.000 0.218 53 A C 2.334 179.640 177.584 -0.463 0.000 1.175 53 A CA 1.785 53.636 52.037 -0.310 0.000 0.628 53 A CB -0.986 17.771 19.000 -0.405 0.000 0.814 53 A HN 0.457 nan 8.150 nan 0.000 0.444 54 V N 0.202 119.862 119.914 -0.423 0.000 2.295 54 V HA -0.245 3.875 4.120 0.000 0.000 0.246 54 V C 2.469 178.455 176.094 -0.179 0.000 1.049 54 V CA 1.966 64.077 62.300 -0.314 0.000 1.024 54 V CB -0.722 31.091 31.823 -0.017 0.000 0.648 54 V HN 0.589 nan 8.190 nan 0.000 0.447 55 L N -0.451 120.674 121.223 -0.164 0.000 2.362 55 L HA -0.150 4.190 4.340 0.000 0.000 0.219 55 L C 2.458 179.245 176.870 -0.138 0.000 1.134 55 L CA 1.232 55.975 54.840 -0.161 0.000 0.807 55 L CB -0.477 41.416 42.059 -0.276 0.000 0.927 55 L HN 0.417 nan 8.230 nan 0.000 0.447 56 Q N 0.333 120.044 119.800 -0.148 0.000 2.250 56 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 56 Q C 1.265 177.207 176.000 -0.098 0.000 0.941 56 Q CA 0.869 56.614 55.803 -0.097 0.000 0.872 56 Q CB 0.450 29.142 28.738 -0.076 0.000 0.965 56 Q HN 0.494 nan 8.270 nan 0.000 0.480 57 G N 0.679 109.386 108.800 -0.156 0.000 2.131 57 G HA2 -0.197 3.763 3.960 0.000 0.000 0.201 57 G HA3 -0.197 3.763 3.960 0.000 0.000 0.201 57 G C -0.069 174.744 174.900 -0.145 0.000 1.000 57 G CA 0.413 45.432 45.100 -0.134 0.000 0.680 57 G HN 0.419 nan 8.290 nan 0.000 0.514 58 T N -2.247 112.166 114.554 -0.236 0.000 2.889 58 T HA 0.539 4.889 4.350 0.000 0.000 0.315 58 T C -0.512 174.036 174.700 -0.252 0.000 1.291 58 T CA -0.194 61.812 62.100 -0.157 0.000 1.028 58 T CB 1.041 69.893 68.868 -0.026 0.000 1.235 58 T HN 0.349 nan 8.240 nan 0.000 0.491 59 W N 1.986 123.316 121.300 0.049 0.000 2.870 59 W HA 0.396 5.056 4.660 0.000 0.000 0.358 59 W C 0.980 177.528 176.519 0.048 0.000 1.043 59 W CA -0.683 56.690 57.345 0.045 0.000 1.692 59 W CB 0.663 30.146 29.460 0.039 0.000 1.100 59 W HN 0.487 nan 8.180 nan 0.000 0.557 60 N N 2.009 120.855 118.700 0.243 0.000 2.452 60 N HA 0.037 4.777 4.740 0.000 0.000 0.266 60 N C -1.749 173.862 175.510 0.169 0.000 1.175 60 N CA -1.045 52.117 53.050 0.186 0.000 0.945 60 N CB 1.561 40.136 38.487 0.147 0.000 1.063 60 N HN -0.126 nan 8.380 nan 0.000 0.472 61 P HA -0.105 nan 4.420 nan 0.000 0.219 61 P C 0.806 178.194 177.300 0.146 0.000 1.146 61 P CA 1.127 64.306 63.100 0.132 0.000 0.808 61 P CB 0.371 32.134 31.700 0.105 0.000 0.779 62 Q N -1.421 118.497 119.800 0.197 0.000 2.435 62 Q HA 0.097 4.437 4.340 0.000 0.000 0.207 62 Q C 1.769 177.956 176.000 0.313 0.000 0.956 62 Q CA 0.839 56.833 55.803 0.318 0.000 0.917 62 Q CB -0.055 28.890 28.738 0.345 0.000 0.997 62 Q HN 0.396 nan 8.270 nan 0.000 0.497 63 L N -0.720 120.624 121.223 0.202 0.000 2.653 63 L HA 0.249 4.589 4.340 0.000 0.000 0.230 63 L C 0.732 177.677 176.870 0.124 0.000 1.055 63 L CA -0.204 54.735 54.840 0.166 0.000 0.880 63 L CB 0.411 42.544 42.059 0.123 0.000 1.195 63 L HN 0.018 nan 8.230 nan 0.000 0.492 64 I N 1.117 121.746 120.570 0.099 0.000 2.828 64 I HA -0.120 4.050 4.170 0.000 0.000 0.292 64 I C 0.465 176.605 176.117 0.038 0.000 1.206 64 I CA 0.867 62.200 61.300 0.055 0.000 1.420 64 I CB 0.284 38.320 38.000 0.060 0.000 1.368 64 I HN 0.075 nan 8.210 nan 0.000 0.556 65 S N 5.859 121.556 115.700 -0.006 0.000 2.614 65 S HA 0.529 4.999 4.470 0.000 0.000 0.275 65 S C -0.893 173.576 174.600 -0.219 0.000 1.161 65 S CA -0.655 57.457 58.200 -0.147 0.000 0.969 65 S CB 1.380 64.431 63.200 -0.248 0.000 1.059 65 S HN 0.265 nan 8.310 nan 0.000 0.482 66 V N 6.283 126.073 119.914 -0.207 0.000 2.334 66 V HA 0.465 4.585 4.120 0.000 0.000 0.281 66 V C -1.165 174.817 176.094 -0.187 0.000 1.016 66 V CA -0.542 61.705 62.300 -0.088 0.000 0.832 66 V CB 0.163 32.025 31.823 0.065 0.000 0.999 66 V HN 0.836 nan 8.190 nan 0.000 0.439 67 Y N 6.615 126.875 120.300 -0.067 0.000 2.352 67 Y HA 0.523 5.073 4.550 0.000 0.000 0.326 67 Y C -1.768 173.862 175.900 -0.451 0.000 1.166 67 Y CA -2.801 55.155 58.100 -0.240 0.000 1.182 67 Y CB 0.925 39.284 38.460 -0.169 0.000 1.216 67 Y HN 0.401 nan 8.280 nan 0.000 0.474 68 P HA 0.185 nan 4.420 nan 0.000 0.276 68 P C -2.700 174.315 177.300 -0.475 0.000 1.261 68 P CA -1.801 60.597 63.100 -1.170 0.000 0.800 68 P CB 0.444 30.948 31.700 -1.993 0.000 1.066 69 P HA 0.018 nan 4.420 nan 0.000 0.265 69 P C -0.072 177.195 177.300 -0.054 0.000 1.187 69 P CA 0.529 63.509 63.100 -0.200 0.000 0.766 69 P CB -0.007 31.591 31.700 -0.171 0.000 0.820 70 A N 3.124 126.007 122.820 0.104 0.000 2.448 70 A HA 0.031 4.351 4.320 0.000 0.000 0.239 70 A C 1.608 179.217 177.584 0.041 0.000 1.080 70 A CA -0.092 51.981 52.037 0.059 0.000 0.779 70 A CB -0.552 18.499 19.000 0.086 0.000 1.026 70 A HN 0.659 nan 8.150 nan 0.000 0.499 71 L N 0.450 121.610 121.223 -0.105 0.000 2.081 71 L HA -0.279 4.062 4.340 0.000 0.000 0.212 71 L C 2.574 179.381 176.870 -0.105 0.000 1.080 71 L CA 2.205 56.936 54.840 -0.181 0.000 0.754 71 L CB -0.796 41.106 42.059 -0.261 0.000 0.893 71 L HN 1.014 nan 8.230 nan 0.000 0.433 72 E N -0.395 119.736 120.200 -0.115 0.000 2.273 72 E HA -0.268 4.082 4.350 0.000 0.000 0.198 72 E C 1.671 178.142 176.600 -0.214 0.000 1.002 72 E CA 1.544 57.831 56.400 -0.189 0.000 0.828 72 E CB -0.469 29.061 29.700 -0.284 0.000 0.747 72 E HN 0.530 nan 8.360 nan 0.000 0.491 73 Y N 1.328 121.602 120.300 -0.043 0.000 2.546 73 Y HA 0.141 4.691 4.550 0.000 0.000 0.287 73 Y C 1.860 177.771 175.900 0.018 0.000 1.158 73 Y CA 0.554 58.654 58.100 0.001 0.000 1.307 73 Y CB 0.022 38.498 38.460 0.028 0.000 1.036 73 Y HN 0.283 nan 8.280 nan 0.000 0.532 74 G N 0.773 109.622 108.800 0.082 0.000 2.611 74 G HA2 -0.355 3.605 3.960 0.000 0.000 0.301 74 G HA3 -0.355 3.605 3.960 0.000 0.000 0.301 74 G C 0.568 175.461 174.900 -0.011 0.000 1.233 74 G CA 0.588 45.693 45.100 0.008 0.000 0.993 74 G HN 0.271 nan 8.290 nan 0.000 0.553 75 L N 2.469 123.657 121.223 -0.059 0.000 2.700 75 L HA 0.444 4.784 4.340 0.000 0.000 0.234 75 L C 1.832 178.908 176.870 0.343 0.000 1.156 75 L CA 0.218 54.955 54.840 -0.171 0.000 0.946 75 L CB -0.294 41.582 42.059 -0.305 0.000 1.216 75 L HN 0.708 nan 8.230 nan 0.000 0.493 76 G N -0.568 108.416 108.800 0.308 0.000 2.543 76 G HA2 0.463 4.423 3.960 0.000 0.000 0.290 76 G HA3 0.463 4.423 3.960 0.000 0.000 0.290 76 G C 0.070 175.148 174.900 0.296 0.000 1.310 76 G CA -0.084 45.187 45.100 0.286 0.000 1.025 76 G HN 0.143 nan 8.290 nan 0.000 0.502 77 G N -1.693 107.206 108.800 0.164 0.000 2.537 77 G HA2 0.668 4.628 3.960 0.000 0.000 0.273 77 G HA3 0.668 4.628 3.960 0.000 0.000 0.273 77 G C -0.342 174.539 174.900 -0.032 0.000 1.189 77 G CA 0.477 45.602 45.100 0.042 0.000 0.881 77 G HN 1.180 nan 8.290 nan 0.000 0.535 78 A N 0.958 123.653 122.820 -0.208 0.000 2.515 78 A HA 0.872 5.192 4.320 0.000 0.000 0.296 78 A C -2.830 174.580 177.584 -0.290 0.000 1.094 78 A CA -1.426 50.327 52.037 -0.474 0.000 0.718 78 A CB 1.409 19.770 19.000 -1.064 0.000 1.307 78 A HN 0.508 nan 8.150 nan 0.000 0.408 79 P HA 0.124 nan 4.420 nan 0.000 0.265 79 P C 0.989 178.181 177.300 -0.180 0.000 1.187 79 P CA -0.032 62.985 63.100 -0.138 0.000 0.766 79 P CB 0.360 32.012 31.700 -0.079 0.000 0.820 80 L N 2.520 123.648 121.223 -0.158 0.000 2.034 80 L HA -0.312 4.029 4.340 0.000 0.000 0.217 80 L C 2.109 178.817 176.870 -0.271 0.000 1.077 80 L CA 2.310 57.019 54.840 -0.218 0.000 0.769 80 L CB -1.053 40.847 42.059 -0.266 0.000 0.890 80 L HN 0.443 nan 8.230 nan 0.000 0.435 81 A N -0.817 121.846 122.820 -0.262 0.000 2.235 81 A HA -0.054 4.266 4.320 0.000 0.000 0.208 81 A C 1.537 179.021 177.584 -0.167 0.000 1.172 81 A CA 0.785 52.677 52.037 -0.242 0.000 0.786 81 A CB -0.150 18.722 19.000 -0.213 0.000 0.804 81 A HN 0.364 nan 8.150 nan 0.000 0.479 82 K N -1.260 119.036 120.400 -0.173 0.000 2.896 82 K HA 0.382 4.703 4.320 0.000 0.000 0.210 82 K C 0.688 177.134 176.600 -0.256 0.000 1.116 82 K CA 0.358 56.543 56.287 -0.169 0.000 1.050 82 K CB 0.491 32.915 32.500 -0.128 0.000 0.812 82 K HN 0.422 nan 8.250 nan 0.000 0.462 83 G N -0.183 108.499 108.800 -0.197 0.000 2.380 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.197 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.197 83 G C 1.010 175.829 174.900 -0.134 0.000 1.001 83 G CA -0.146 44.842 45.100 -0.187 0.000 0.668 83 G HN 0.399 nan 8.290 nan 0.000 0.483 84 G N 1.036 109.725 108.800 -0.186 0.000 2.446 84 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 84 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 84 G C 1.851 176.684 174.900 -0.112 0.000 1.168 84 G CA 1.336 46.345 45.100 -0.153 0.000 0.771 84 G HN 0.603 nan 8.290 nan 0.000 0.551 85 L N -1.307 119.844 121.223 -0.120 0.000 2.046 85 L HA -0.065 4.275 4.340 0.000 0.000 0.208 85 L C 2.608 179.435 176.870 -0.071 0.000 1.077 85 L CA 1.347 56.125 54.840 -0.104 0.000 0.747 85 L CB -0.385 41.580 42.059 -0.156 0.000 0.896 85 L HN 0.478 nan 8.230 nan 0.000 0.432 86 W N 1.059 122.232 121.300 -0.213 0.000 2.338 86 W HA -0.251 4.409 4.660 0.000 0.000 0.304 86 W C 2.630 178.992 176.519 -0.262 0.000 1.212 86 W CA 1.668 58.864 57.345 -0.249 0.000 1.264 86 W CB -0.106 29.146 29.460 -0.347 0.000 1.142 86 W HN 0.131 nan 8.180 nan 0.000 0.512 87 Q N -0.382 119.389 119.800 -0.049 0.000 2.084 87 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 87 Q C 2.052 177.829 176.000 -0.371 0.000 0.978 87 Q CA 1.827 57.455 55.803 -0.292 0.000 0.844 87 Q CB -0.469 28.108 28.738 -0.268 0.000 0.898 87 Q HN 0.307 nan 8.270 nan 0.000 0.426 88 I N 0.626 121.051 120.570 -0.242 0.000 2.252 88 I HA -0.207 3.963 4.170 0.000 0.000 0.245 88 I C 2.283 178.257 176.117 -0.238 0.000 1.102 88 I CA 1.261 62.446 61.300 -0.191 0.000 1.385 88 I CB -0.982 36.959 38.000 -0.099 0.000 1.064 88 I HN 0.232 nan 8.210 nan 0.000 0.414 89 I N 0.671 121.083 120.570 -0.264 0.000 2.361 89 I HA -0.263 3.907 4.170 0.000 0.000 0.251 89 I C 2.391 178.273 176.117 -0.390 0.000 1.133 89 I CA 1.314 62.447 61.300 -0.279 0.000 1.413 89 I CB -0.557 37.324 38.000 -0.198 0.000 1.073 89 I HN 0.202 nan 8.210 nan 0.000 0.424 90 T N 0.996 115.225 114.554 -0.541 0.000 2.821 90 T HA -0.049 4.301 4.350 0.000 0.000 0.267 90 T C 1.906 176.355 174.700 -0.417 0.000 1.046 90 T CA 1.146 62.905 62.100 -0.569 0.000 1.139 90 T CB -0.129 68.127 68.868 -1.019 0.000 0.871 90 T HN 0.257 nan 8.240 nan 0.000 0.454 91 I N 0.524 120.868 120.570 -0.376 0.000 2.315 91 I HA -0.155 4.015 4.170 0.000 0.000 0.248 91 I C 2.528 178.432 176.117 -0.355 0.000 1.117 91 I CA 0.716 61.839 61.300 -0.295 0.000 1.404 91 I CB -0.347 37.536 38.000 -0.194 0.000 1.071 91 I HN 0.322 nan 8.210 nan 0.000 0.419 92 C N 0.688 119.799 119.300 -0.315 0.000 2.446 92 C HA -0.109 4.351 4.460 0.000 0.000 0.277 92 C C 3.198 177.869 174.990 -0.531 0.000 1.275 92 C CA 0.900 59.741 59.018 -0.296 0.000 1.727 92 C CB -1.174 26.443 27.740 -0.204 0.000 2.010 92 C HN 0.591 nan 8.230 nan 0.000 0.486 93 A N 0.472 122.917 122.820 -0.624 0.000 1.858 93 A HA -0.197 4.124 4.320 0.000 0.000 0.216 93 A C 2.201 179.005 177.584 -1.300 0.000 1.190 93 A CA 2.634 54.044 52.037 -1.046 0.000 0.617 93 A CB -1.267 17.156 19.000 -0.961 0.000 0.827 93 A HN 0.555 nan 8.150 nan 0.000 0.443 94 T N -0.180 113.940 114.554 -0.724 0.000 2.720 94 T HA -0.078 4.272 4.350 0.000 0.000 0.268 94 T C 1.953 176.349 174.700 -0.506 0.000 1.037 94 T CA 1.587 63.427 62.100 -0.432 0.000 1.144 94 T CB -0.717 68.025 68.868 -0.209 0.000 0.864 94 T HN 0.609 nan 8.240 nan 0.000 0.444 95 G N 1.020 109.343 108.800 -0.796 0.000 2.418 95 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 95 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 95 G C 1.828 176.292 174.900 -0.726 0.000 1.158 95 G CA 0.922 45.263 45.100 -1.265 0.000 0.771 95 G HN 0.589 nan 8.290 nan 0.000 0.545 96 A N 0.553 123.044 122.820 -0.547 0.000 1.873 96 A HA 0.149 4.469 4.320 0.000 0.000 0.215 96 A C 2.162 179.821 177.584 0.126 0.000 1.186 96 A CA 1.482 53.461 52.037 -0.096 0.000 0.616 96 A CB -0.500 18.375 19.000 -0.208 0.000 0.823 96 A HN 0.240 nan 8.150 nan 0.000 0.442 97 F N 0.089 120.018 119.950 -0.036 0.000 2.102 97 F HA -0.111 4.416 4.527 0.000 0.000 0.298 97 F C 2.542 178.455 175.800 0.188 0.000 1.105 97 F CA 0.796 58.849 58.000 0.088 0.000 1.239 97 F CB -1.364 37.560 39.000 -0.127 0.000 0.991 97 F HN 0.022 nan 8.300 nan 0.000 0.474 98 V N -0.644 119.396 119.914 0.211 0.000 2.343 98 V HA -0.262 3.858 4.120 0.000 0.000 0.247 98 V C 2.390 178.579 176.094 0.159 0.000 1.051 98 V CA 2.052 64.430 62.300 0.129 0.000 1.036 98 V CB -1.020 30.820 31.823 0.027 0.000 0.654 98 V HN 0.299 nan 8.190 nan 0.000 0.451 99 S N -1.413 114.425 115.700 0.230 0.000 2.382 99 S HA -0.219 4.251 4.470 0.000 0.000 0.228 99 S C 1.608 176.396 174.600 0.314 0.000 1.027 99 S CA 1.411 59.805 58.200 0.323 0.000 0.991 99 S CB -0.391 63.097 63.200 0.480 0.000 0.823 99 S HN 0.775 nan 8.310 nan 0.000 0.469 100 W N 2.272 123.699 121.300 0.212 0.000 2.358 100 W HA -0.154 4.506 4.660 0.000 0.000 0.303 100 W C 2.415 179.048 176.519 0.190 0.000 1.208 100 W CA 1.314 58.781 57.345 0.203 0.000 1.274 100 W CB -0.468 29.138 29.460 0.244 0.000 1.138 100 W HN 0.351 nan 8.180 nan 0.000 0.515 101 A N 0.748 123.844 122.820 0.460 0.000 1.877 101 A HA -0.190 4.130 4.320 0.000 0.000 0.216 101 A C 2.141 179.756 177.584 0.052 0.000 1.186 101 A CA 1.710 53.945 52.037 0.330 0.000 0.620 101 A CB -1.195 17.992 19.000 0.313 0.000 0.822 101 A HN 0.314 nan 8.150 nan 0.000 0.443 102 L N -1.017 120.128 121.223 -0.131 0.000 2.201 102 L HA -0.137 4.203 4.340 0.000 0.000 0.212 102 L C 2.729 179.478 176.870 -0.201 0.000 1.105 102 L CA 1.545 56.139 54.840 -0.410 0.000 0.775 102 L CB -0.421 40.879 42.059 -1.266 0.000 0.913 102 L HN 0.494 nan 8.230 nan 0.000 0.440 103 R N 0.576 121.044 120.500 -0.054 0.000 2.115 103 R HA -0.146 4.194 4.340 0.000 0.000 0.226 103 R C 1.991 178.281 176.300 -0.017 0.000 1.100 103 R CA 1.212 57.344 56.100 0.054 0.000 0.980 103 R CB -0.007 30.265 30.300 -0.047 0.000 0.875 103 R HN 0.385 nan 8.270 nan 0.000 0.445 104 E N -0.139 120.010 120.200 -0.085 0.000 2.150 104 E HA -0.128 4.222 4.350 0.000 0.000 0.193 104 E C 1.925 178.562 176.600 0.061 0.000 0.985 104 E CA 1.268 57.644 56.400 -0.040 0.000 0.814 104 E CB 0.177 29.873 29.700 -0.006 0.000 0.752 104 E HN 0.177 nan 8.360 nan 0.000 0.466 105 V N 1.616 121.569 119.914 0.065 0.000 2.358 105 V HA -0.235 3.885 4.120 0.000 0.000 0.246 105 V C 2.030 178.214 176.094 0.149 0.000 1.047 105 V CA 1.719 64.088 62.300 0.115 0.000 1.035 105 V CB -0.399 31.391 31.823 -0.054 0.000 0.658 105 V HN 0.232 nan 8.190 nan 0.000 0.452 106 E N -0.090 120.176 120.200 0.110 0.000 2.077 106 E HA -0.189 4.161 4.350 0.000 0.000 0.193 106 E C 2.196 178.789 176.600 -0.011 0.000 0.989 106 E CA 1.430 57.897 56.400 0.112 0.000 0.800 106 E CB -0.187 29.646 29.700 0.221 0.000 0.746 106 E HN 0.554 nan 8.360 nan 0.000 0.452 107 I N 0.682 121.223 120.570 -0.049 0.000 2.286 107 I HA -0.298 3.872 4.170 0.000 0.000 0.248 107 I C 2.433 178.526 176.117 -0.040 0.000 1.115 107 I CA 0.598 61.815 61.300 -0.139 0.000 1.392 107 I CB -0.203 37.746 38.000 -0.084 0.000 1.065 107 I HN 0.231 nan 8.210 nan 0.000 0.418 108 C N 0.663 119.993 119.300 0.051 0.000 2.429 108 C HA -0.135 4.326 4.460 0.000 0.000 0.277 108 C C 2.891 177.896 174.990 0.026 0.000 1.262 108 C CA 0.827 59.876 59.018 0.052 0.000 1.733 108 C CB -1.207 26.630 27.740 0.162 0.000 2.010 108 C HN 0.435 nan 8.230 nan 0.000 0.483 109 R N 0.935 121.502 120.500 0.111 0.000 2.081 109 R HA -0.138 4.202 4.340 0.000 0.000 0.235 109 R C 2.279 178.602 176.300 0.039 0.000 1.131 109 R CA 1.260 57.418 56.100 0.096 0.000 0.960 109 R CB -0.361 30.029 30.300 0.150 0.000 0.856 109 R HN 0.547 nan 8.270 nan 0.000 0.436 110 K N 1.139 121.541 120.400 0.003 0.000 2.097 110 K HA -0.070 4.250 4.320 0.000 0.000 0.205 110 K C 1.765 178.396 176.600 0.052 0.000 1.050 110 K CA 1.047 57.339 56.287 0.009 0.000 0.938 110 K CB 0.090 32.546 32.500 -0.074 0.000 0.718 110 K HN 0.149 nan 8.250 nan 0.000 0.442 111 L N -0.193 121.046 121.223 0.027 0.000 2.558 111 L HA 0.114 4.454 4.340 0.000 0.000 0.225 111 L C 0.986 177.874 176.870 0.030 0.000 1.128 111 L CA 0.480 55.345 54.840 0.042 0.000 0.868 111 L CB 0.066 42.112 42.059 -0.022 0.000 1.006 111 L HN 0.534 nan 8.230 nan 0.000 0.454 112 G N 1.701 110.503 108.800 0.004 0.000 2.198 112 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 112 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 112 G C 0.274 175.133 174.900 -0.069 0.000 1.025 112 G CA 0.730 45.818 45.100 -0.022 0.000 0.769 112 G HN 0.505 nan 8.290 nan 0.000 0.507 113 I N -2.358 118.149 120.570 -0.105 0.000 3.076 113 I HA 0.906 5.076 4.170 0.000 0.000 0.313 113 I C 1.012 176.992 176.117 -0.229 0.000 1.053 113 I CA -0.937 60.288 61.300 -0.125 0.000 1.048 113 I CB 1.201 39.149 38.000 -0.087 0.000 1.264 113 I HN 0.155 nan 8.210 nan 0.000 0.498 114 G N 0.682 109.400 108.800 -0.135 0.000 2.667 114 G HA2 0.185 4.145 3.960 0.000 0.000 0.250 114 G HA3 0.185 4.145 3.960 0.000 0.000 0.250 114 G C -0.622 174.218 174.900 -0.099 0.000 1.212 114 G CA -0.308 44.731 45.100 -0.102 0.000 0.874 114 G HN 0.682 nan 8.290 nan 0.000 0.561 115 Y N -0.359 119.994 120.300 0.089 0.000 2.532 115 Y HA 0.162 4.712 4.550 0.000 0.000 0.283 115 Y C 2.088 178.035 175.900 0.078 0.000 1.181 115 Y CA -0.284 57.850 58.100 0.057 0.000 1.256 115 Y CB -0.366 38.096 38.460 0.004 0.000 1.112 115 Y HN 0.623 nan 8.280 nan 0.000 0.521 116 H N -0.615 118.543 119.070 0.146 0.000 2.352 116 H HA -0.177 4.379 4.556 0.000 0.000 0.299 116 H C 2.066 177.538 175.328 0.240 0.000 1.097 116 H CA 2.114 58.255 56.048 0.155 0.000 1.311 116 H CB -0.322 29.474 29.762 0.056 0.000 1.377 116 H HN 0.333 nan 8.280 nan 0.000 0.504 117 I N 0.721 121.482 120.570 0.318 0.000 2.113 117 I HA -0.179 3.991 4.170 0.000 0.000 0.238 117 I C -0.383 175.918 176.117 0.306 0.000 1.070 117 I CA 1.114 62.568 61.300 0.257 0.000 1.332 117 I CB -1.251 36.855 38.000 0.176 0.000 1.044 117 I HN 0.275 nan 8.210 nan 0.000 0.402 118 P HA -0.222 nan 4.420 nan 0.000 0.218 118 P C 1.794 179.305 177.300 0.351 0.000 1.149 118 P CA 1.598 64.901 63.100 0.339 0.000 0.817 118 P CB -0.236 31.616 31.700 0.255 0.000 0.785 119 F N 1.696 121.768 119.950 0.203 0.000 2.134 119 F HA -0.079 4.448 4.527 0.000 0.000 0.299 119 F C 2.346 178.311 175.800 0.274 0.000 1.097 119 F CA 1.732 59.847 58.000 0.192 0.000 1.264 119 F CB -0.799 38.275 39.000 0.124 0.000 1.001 119 F HN -0.086 nan 8.300 nan 0.000 0.479 120 A N -0.133 122.876 122.820 0.316 0.000 1.930 120 A HA -0.191 4.129 4.320 0.000 0.000 0.217 120 A C 2.089 179.812 177.584 0.231 0.000 1.175 120 A CA 1.406 53.537 52.037 0.156 0.000 0.627 120 A CB -1.551 17.551 19.000 0.170 0.000 0.815 120 A HN 0.528 nan 8.150 nan 0.000 0.443 121 F N 1.302 121.326 119.950 0.122 0.000 2.216 121 F HA -0.016 4.511 4.527 0.000 0.000 0.300 121 F C 2.376 178.231 175.800 0.092 0.000 1.085 121 F CA 0.574 58.638 58.000 0.106 0.000 1.326 121 F CB -0.605 38.479 39.000 0.140 0.000 1.027 121 F HN 0.242 nan 8.300 nan 0.000 0.497 122 A N -0.263 122.534 122.820 -0.039 0.000 2.024 122 A HA -0.187 4.133 4.320 0.000 0.000 0.220 122 A C 2.060 179.541 177.584 -0.172 0.000 1.164 122 A CA 1.587 53.505 52.037 -0.197 0.000 0.643 122 A CB -1.451 17.446 19.000 -0.173 0.000 0.806 122 A HN 0.380 nan 8.150 nan 0.000 0.451 123 F N 0.060 119.873 119.950 -0.228 0.000 2.146 123 F HA -0.056 4.471 4.527 0.000 0.000 0.298 123 F C 2.747 178.492 175.800 -0.092 0.000 1.096 123 F CA 0.807 58.725 58.000 -0.137 0.000 1.275 123 F CB -0.640 38.297 39.000 -0.104 0.000 1.008 123 F HN 0.261 nan 8.300 nan 0.000 0.480 124 A N 0.271 123.126 122.820 0.058 0.000 1.902 124 A HA -0.138 4.182 4.320 0.000 0.000 0.217 124 A C 2.284 179.793 177.584 -0.126 0.000 1.181 124 A CA 1.558 53.589 52.037 -0.010 0.000 0.623 124 A CB -1.054 17.951 19.000 0.007 0.000 0.818 124 A HN 0.370 nan 8.150 nan 0.000 0.443 125 I N -0.276 120.098 120.570 -0.327 0.000 2.226 125 I HA -0.262 3.908 4.170 0.000 0.000 0.245 125 I C 2.301 178.422 176.117 0.005 0.000 1.100 125 I CA 1.166 62.329 61.300 -0.230 0.000 1.374 125 I CB -0.375 37.422 38.000 -0.338 0.000 1.057 125 I HN 0.292 nan 8.210 nan 0.000 0.413 126 L N 0.477 121.681 121.223 -0.032 0.000 2.131 126 L HA -0.175 4.165 4.340 0.000 0.000 0.210 126 L C 2.827 179.759 176.870 0.103 0.000 1.092 126 L CA 1.102 55.976 54.840 0.056 0.000 0.759 126 L CB -0.689 41.343 42.059 -0.045 0.000 0.903 126 L HN 0.246 nan 8.230 nan 0.000 0.435 127 A N -0.542 122.332 122.820 0.091 0.000 1.898 127 A HA -0.268 4.052 4.320 0.000 0.000 0.216 127 A C 2.179 179.858 177.584 0.158 0.000 1.181 127 A CA 1.345 53.459 52.037 0.128 0.000 0.620 127 A CB -0.763 18.323 19.000 0.144 0.000 0.819 127 A HN 0.460 nan 8.150 nan 0.000 0.442 128 Y N 0.682 121.007 120.300 0.043 0.000 2.114 128 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 128 Y C 1.862 177.797 175.900 0.058 0.000 1.143 128 Y CA 1.868 60.027 58.100 0.098 0.000 1.135 128 Y CB -0.405 38.099 38.460 0.074 0.000 0.980 128 Y HN 0.189 nan 8.280 nan 0.000 0.499 129 L N -0.639 120.466 121.223 -0.197 0.000 2.265 129 L HA -0.200 4.140 4.340 0.000 0.000 0.215 129 L C 2.219 178.687 176.870 -0.670 0.000 1.117 129 L CA 1.529 56.030 54.840 -0.564 0.000 0.782 129 L CB -0.771 40.922 42.059 -0.611 0.000 0.914 129 L HN 0.264 nan 8.230 nan 0.000 0.441 130 T N 0.129 114.561 114.554 -0.202 0.000 2.777 130 T HA -0.094 4.256 4.350 0.000 0.000 0.266 130 T C 1.955 176.699 174.700 0.074 0.000 1.040 130 T CA 1.060 63.214 62.100 0.090 0.000 1.141 130 T CB -0.067 68.933 68.868 0.220 0.000 0.868 130 T HN 0.218 nan 8.240 nan 0.000 0.444 131 L N 1.181 122.448 121.223 0.074 0.000 2.109 131 L HA 0.020 4.361 4.340 0.000 0.000 0.207 131 L C 2.530 179.463 176.870 0.105 0.000 1.086 131 L CA 0.911 55.863 54.840 0.186 0.000 0.760 131 L CB -0.424 41.826 42.059 0.319 0.000 0.910 131 L HN 0.258 nan 8.230 nan 0.000 0.437 132 V N -4.566 115.287 119.914 -0.101 0.000 3.661 132 V HA 0.099 4.219 4.120 0.000 0.000 0.271 132 V C 1.389 177.556 176.094 0.120 0.000 1.315 132 V CA 0.266 62.548 62.300 -0.030 0.000 1.072 132 V CB 0.705 32.352 31.823 -0.293 0.000 0.830 132 V HN 0.271 nan 8.190 nan 0.000 0.443 133 L N -1.461 119.713 121.223 -0.081 0.000 2.920 133 L HA 0.526 4.866 4.340 0.000 0.000 0.168 133 L C 2.003 178.876 176.870 0.006 0.000 1.141 133 L CA 1.186 56.017 54.840 -0.014 0.000 0.859 133 L CB -0.485 41.400 42.059 -0.291 0.000 1.398 133 L HN 0.087 nan 8.230 nan 0.000 0.517 134 F N 1.011 121.005 119.950 0.074 0.000 2.069 134 F HA -0.064 4.463 4.527 0.000 0.000 0.298 134 F C 2.845 178.667 175.800 0.036 0.000 1.113 134 F CA 1.890 59.914 58.000 0.041 0.000 1.214 134 F CB -1.178 37.837 39.000 0.025 0.000 0.978 134 F HN 0.120 nan 8.300 nan 0.000 0.474 135 R N 0.440 121.081 120.500 0.234 0.000 2.073 135 R HA -0.119 4.221 4.340 0.000 0.000 0.234 135 R C -0.574 175.798 176.300 0.120 0.000 1.134 135 R CA 1.594 57.797 56.100 0.171 0.000 0.952 135 R CB -1.426 28.995 30.300 0.201 0.000 0.850 135 R HN 0.154 nan 8.270 nan 0.000 0.433 136 P HA -0.136 nan 4.420 nan 0.000 0.215 136 P C 1.341 178.586 177.300 -0.091 0.000 1.157 136 P CA 1.119 64.272 63.100 0.088 0.000 0.868 136 P CB 0.041 31.808 31.700 0.111 0.000 0.788 137 V N -1.124 118.693 119.914 -0.160 0.000 2.407 137 V HA -0.255 3.865 4.120 0.000 0.000 0.248 137 V C 2.357 178.406 176.094 -0.076 0.000 1.055 137 V CA 1.840 64.017 62.300 -0.205 0.000 1.049 137 V CB -1.037 30.726 31.823 -0.101 0.000 0.662 137 V HN 0.122 nan 8.190 nan 0.000 0.455 138 M N -1.455 118.144 119.600 -0.002 0.000 2.175 138 M HA -0.129 4.351 4.480 0.000 0.000 0.264 138 M C 2.064 178.356 176.300 -0.014 0.000 1.063 138 M CA 1.821 57.125 55.300 0.007 0.000 1.119 138 M CB -0.243 32.380 32.600 0.039 0.000 1.377 138 M HN 0.262 nan 8.290 nan 0.000 0.415 139 M N -0.887 118.702 119.600 -0.019 0.000 2.595 139 M HA 0.114 4.594 4.480 0.000 0.000 0.248 139 M C 1.100 177.439 176.300 0.065 0.000 1.119 139 M CA 0.684 55.951 55.300 -0.056 0.000 1.079 139 M CB 0.219 32.646 32.600 -0.289 0.000 1.472 139 M HN 0.556 nan 8.290 nan 0.000 0.501 140 G N 0.900 109.715 108.800 0.024 0.000 2.157 140 G HA2 -0.105 3.855 3.960 0.000 0.000 0.239 140 G HA3 -0.105 3.855 3.960 0.000 0.000 0.239 140 G C -0.040 174.828 174.900 -0.052 0.000 0.982 140 G CA -0.006 45.085 45.100 -0.014 0.000 0.650 140 G HN 0.770 nan 8.290 nan 0.000 0.527 141 A N -1.780 121.014 122.820 -0.043 0.000 2.555 141 A HA 0.587 4.907 4.320 0.000 0.000 0.297 141 A C 0.227 177.701 177.584 -0.184 0.000 1.060 141 A CA 0.225 52.152 52.037 -0.183 0.000 0.710 141 A CB 0.018 18.891 19.000 -0.211 0.000 1.282 141 A HN 0.637 nan 8.150 nan 0.000 0.399 142 W N 1.751 123.014 121.300 -0.061 0.000 2.392 142 W HA 0.032 4.692 4.660 0.000 0.000 0.279 142 W C 2.110 178.426 176.519 -0.337 0.000 1.225 142 W CA 1.193 58.442 57.345 -0.159 0.000 1.233 142 W CB 0.231 29.589 29.460 -0.170 0.000 1.122 142 W HN 0.930 nan 8.180 nan 0.000 0.561 143 G N -0.555 108.162 108.800 -0.140 0.000 2.501 143 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 143 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 143 G C 0.833 175.619 174.900 -0.190 0.000 1.114 143 G CA 0.627 45.572 45.100 -0.259 0.000 0.757 143 G HN 0.296 nan 8.290 nan 0.000 0.559 144 Y N 0.899 121.231 120.300 0.054 0.000 2.546 144 Y HA 0.468 5.018 4.550 0.000 0.000 0.287 144 Y C 1.944 178.023 175.900 0.299 0.000 1.158 144 Y CA -0.691 57.528 58.100 0.198 0.000 1.307 144 Y CB -0.297 38.264 38.460 0.167 0.000 1.036 144 Y HN 0.252 nan 8.280 nan 0.000 0.532 145 A N 0.523 123.424 122.820 0.134 0.000 2.287 145 A HA 0.451 4.771 4.320 0.000 0.000 0.273 145 A C -0.183 177.137 177.584 -0.439 0.000 1.091 145 A CA -0.588 51.395 52.037 -0.091 0.000 0.817 145 A CB -0.276 18.597 19.000 -0.213 0.000 1.069 145 A HN 0.270 nan 8.150 nan 0.000 0.492 146 F N 0.220 119.631 119.950 -0.898 0.000 2.382 146 F HA 0.674 5.201 4.527 0.000 0.000 0.331 146 F C -2.323 173.201 175.800 -0.460 0.000 1.121 146 F CA -3.020 54.263 58.000 -1.194 0.000 1.183 146 F CB 0.112 38.289 39.000 -1.371 0.000 1.207 146 F HN 0.295 nan 8.300 nan 0.000 0.555 147 P HA 0.108 nan 4.420 nan 0.000 0.279 147 P C -1.556 175.761 177.300 0.028 0.000 1.252 147 P CA -0.235 62.713 63.100 -0.253 0.000 0.811 147 P CB 0.743 32.278 31.700 -0.275 0.000 1.035 148 Y N 0.483 120.789 120.300 0.010 0.000 2.751 148 Y HA 0.567 5.117 4.550 0.000 0.000 0.333 148 Y C 1.216 177.074 175.900 -0.071 0.000 1.122 148 Y CA -0.636 57.459 58.100 -0.009 0.000 1.367 148 Y CB 0.031 38.459 38.460 -0.052 0.000 1.242 148 Y HN 0.441 nan 8.280 nan 0.000 0.505 149 G N 1.295 110.165 108.800 0.115 0.000 2.753 149 G HA2 0.403 4.363 3.960 0.000 0.000 0.297 149 G HA3 0.403 4.363 3.960 0.000 0.000 0.297 149 G C 0.345 175.321 174.900 0.126 0.000 1.430 149 G CA -0.724 44.421 45.100 0.075 0.000 1.040 149 G HN 0.469 nan 8.290 nan 0.000 0.530 150 I N -0.113 120.478 120.570 0.034 0.000 2.151 150 I HA -0.213 3.957 4.170 0.000 0.000 0.243 150 I C 2.000 178.068 176.117 -0.082 0.000 1.080 150 I CA 1.840 63.082 61.300 -0.097 0.000 1.339 150 I CB 0.027 37.845 38.000 -0.304 0.000 1.039 150 I HN 0.651 nan 8.210 nan 0.000 0.409 151 W N 0.111 121.540 121.300 0.216 0.000 2.683 151 W HA -0.057 4.603 4.660 0.000 0.000 0.267 151 W C 2.898 179.521 176.519 0.173 0.000 1.243 151 W CA 0.940 58.382 57.345 0.161 0.000 1.380 151 W CB -0.623 28.905 29.460 0.113 0.000 1.063 151 W HN 0.106 nan 8.180 nan 0.000 0.599 152 T N -1.661 113.125 114.554 0.386 0.000 2.833 152 T HA -0.319 4.031 4.350 0.000 0.000 0.269 152 T C 1.686 176.598 174.700 0.352 0.000 1.054 152 T CA 1.749 64.038 62.100 0.316 0.000 1.135 152 T CB -0.867 68.109 68.868 0.179 0.000 0.869 152 T HN 0.373 nan 8.240 nan 0.000 0.466 153 H N 1.599 120.799 119.070 0.217 0.000 2.491 153 H HA 0.144 4.700 4.556 0.000 0.000 0.290 153 H C 1.982 177.480 175.328 0.284 0.000 1.050 153 H CA 0.719 56.924 56.048 0.262 0.000 1.309 153 H CB -0.614 29.276 29.762 0.214 0.000 1.392 153 H HN 0.380 nan 8.280 nan 0.000 0.554 154 L N 0.522 121.679 121.223 -0.111 0.000 2.179 154 L HA -0.081 4.259 4.340 0.000 0.000 0.208 154 L C 1.988 178.935 176.870 0.128 0.000 1.096 154 L CA 0.915 55.709 54.840 -0.076 0.000 0.779 154 L CB -0.255 41.801 42.059 -0.005 0.000 0.922 154 L HN 0.141 nan 8.230 nan 0.000 0.443 155 D N -0.325 120.204 120.400 0.215 0.000 2.117 155 D HA -0.232 4.408 4.640 0.000 0.000 0.197 155 D C 1.777 178.211 176.300 0.223 0.000 0.987 155 D CA 1.133 55.260 54.000 0.211 0.000 0.829 155 D CB -0.152 40.789 40.800 0.236 0.000 0.961 155 D HN 0.413 nan 8.370 nan 0.000 0.460 156 W N 1.647 123.023 121.300 0.126 0.000 2.358 156 W HA -0.207 4.453 4.660 0.000 0.000 0.303 156 W C 2.046 178.611 176.519 0.077 0.000 1.208 156 W CA 1.156 58.582 57.345 0.136 0.000 1.274 156 W CB -0.273 29.314 29.460 0.213 0.000 1.138 156 W HN -0.252 nan 8.180 nan 0.000 0.515 157 V N 0.047 120.085 119.914 0.207 0.000 2.261 157 V HA -0.339 3.781 4.120 0.000 0.000 0.246 157 V C 2.477 178.444 176.094 -0.212 0.000 1.047 157 V CA 2.264 64.528 62.300 -0.060 0.000 1.015 157 V CB -1.465 30.392 31.823 0.056 0.000 0.642 157 V HN 0.319 nan 8.190 nan 0.000 0.446 158 S N -0.011 115.654 115.700 -0.058 0.000 2.368 158 S HA -0.196 4.274 4.470 0.000 0.000 0.225 158 S C 1.932 176.545 174.600 0.022 0.000 1.030 158 S CA 1.721 59.924 58.200 0.005 0.000 0.999 158 S CB -0.428 62.848 63.200 0.127 0.000 0.844 158 S HN 0.645 nan 8.310 nan 0.000 0.459 159 N N 0.670 119.352 118.700 -0.030 0.000 2.142 159 N HA -0.038 4.702 4.740 0.000 0.000 0.186 159 N C 1.772 177.183 175.510 -0.165 0.000 1.023 159 N CA 1.640 54.666 53.050 -0.040 0.000 0.852 159 N CB -1.017 37.450 38.487 -0.032 0.000 0.998 159 N HN 0.404 nan 8.380 nan 0.000 0.424 160 T N 0.210 114.516 114.554 -0.413 0.000 2.746 160 T HA -0.067 4.283 4.350 0.000 0.000 0.267 160 T C 1.892 176.412 174.700 -0.299 0.000 1.039 160 T CA 1.403 63.215 62.100 -0.480 0.000 1.142 160 T CB -0.601 67.631 68.868 -1.060 0.000 0.866 160 T HN 0.371 nan 8.240 nan 0.000 0.444 161 G N 0.148 108.680 108.800 -0.447 0.000 2.433 161 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 161 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 161 G C 1.129 175.974 174.900 -0.091 0.000 1.186 161 G CA 0.417 45.223 45.100 -0.490 0.000 0.779 161 G HN 0.475 nan 8.290 nan 0.000 0.543 162 Y N 1.452 121.743 120.300 -0.014 0.000 2.639 162 Y HA 0.004 4.554 4.550 0.000 0.000 0.297 162 Y C 3.057 178.943 175.900 -0.023 0.000 1.151 162 Y CA 1.082 59.198 58.100 0.027 0.000 1.335 162 Y CB -0.493 37.960 38.460 -0.011 0.000 0.994 162 Y HN 0.106 nan 8.280 nan 0.000 0.548 163 T N -1.162 113.379 114.554 -0.022 0.000 3.007 163 T HA -0.170 4.180 4.350 0.000 0.000 0.270 163 T C 0.249 174.618 174.700 -0.551 0.000 1.107 163 T CA 1.315 63.214 62.100 -0.336 0.000 1.118 163 T CB -0.352 68.175 68.868 -0.568 0.000 0.889 163 T HN 0.394 nan 8.240 nan 0.000 0.506 164 Y N 0.172 120.603 120.300 0.218 0.000 2.716 164 Y HA 0.484 5.034 4.550 0.000 0.000 0.260 164 Y C 1.401 177.495 175.900 0.324 0.000 1.141 164 Y CA -0.442 57.825 58.100 0.278 0.000 1.168 164 Y CB 0.201 38.916 38.460 0.423 0.000 1.189 164 Y HN 0.255 nan 8.280 nan 0.000 0.549 165 G N 1.330 110.337 108.800 0.344 0.000 2.512 165 G HA2 -0.328 3.632 3.960 0.000 0.000 0.240 165 G HA3 -0.328 3.632 3.960 0.000 0.000 0.240 165 G C -0.567 174.542 174.900 0.349 0.000 1.246 165 G CA -0.421 44.883 45.100 0.340 0.000 0.919 165 G HN 0.343 nan 8.290 nan 0.000 0.577 166 N N 0.943 119.843 118.700 0.334 0.000 2.405 166 N HA 0.336 5.076 4.740 0.000 0.000 0.260 166 N C 0.955 176.618 175.510 0.255 0.000 1.152 166 N CA -0.319 52.855 53.050 0.207 0.000 0.948 166 N CB 0.153 38.819 38.487 0.300 0.000 1.111 166 N HN 0.471 nan 8.380 nan 0.000 0.485 167 F N 3.384 123.256 119.950 -0.130 0.000 2.449 167 F HA -0.100 4.427 4.527 0.000 0.000 0.299 167 F C 1.652 177.304 175.800 -0.246 0.000 1.092 167 F CA 1.100 59.006 58.000 -0.158 0.000 1.446 167 F CB -0.174 38.619 39.000 -0.345 0.000 1.084 167 F HN 0.747 nan 8.300 nan 0.000 0.567 168 H N -2.760 116.250 119.070 -0.100 0.000 2.457 168 H HA -0.228 4.328 4.556 0.000 0.000 0.297 168 H C 1.357 176.478 175.328 -0.346 0.000 1.092 168 H CA 1.343 57.267 56.048 -0.207 0.000 1.309 168 H CB -0.174 29.435 29.762 -0.255 0.000 1.382 168 H HN 0.283 nan 8.280 nan 0.000 0.535 169 Y N 0.440 120.752 120.300 0.020 0.000 2.578 169 Y HA -0.060 4.490 4.550 0.000 0.000 0.297 169 Y C 1.143 176.999 175.900 -0.074 0.000 1.176 169 Y CA -0.141 58.030 58.100 0.119 0.000 1.315 169 Y CB -0.052 38.597 38.460 0.315 0.000 1.031 169 Y HN 0.158 nan 8.280 nan 0.000 0.524 170 N N 2.753 121.011 118.700 -0.737 0.000 2.416 170 N HA -0.019 4.721 4.740 0.000 0.000 0.265 170 N C -1.716 173.227 175.510 -0.946 0.000 1.195 170 N CA -1.565 50.403 53.050 -1.803 0.000 0.943 170 N CB 1.061 38.186 38.487 -2.270 0.000 1.115 170 N HN 0.060 nan 8.380 nan 0.000 0.481 171 P HA -0.171 nan 4.420 nan 0.000 0.215 171 P C 0.825 177.876 177.300 -0.415 0.000 1.153 171 P CA 1.362 64.139 63.100 -0.538 0.000 0.853 171 P CB 0.131 31.254 31.700 -0.962 0.000 0.788 172 A N -0.527 122.002 122.820 -0.486 0.000 2.015 172 A HA -0.203 4.117 4.320 0.000 0.000 0.219 172 A C 2.402 179.918 177.584 -0.114 0.000 1.163 172 A CA 1.243 53.159 52.037 -0.201 0.000 0.646 172 A CB -1.830 17.104 19.000 -0.111 0.000 0.806 172 A HN 0.256 nan 8.150 nan 0.000 0.448 173 H N -0.659 118.210 119.070 -0.335 0.000 2.428 173 H HA 0.052 4.608 4.556 0.000 0.000 0.296 173 H C 1.863 177.083 175.328 -0.179 0.000 1.062 173 H CA 1.600 57.521 56.048 -0.211 0.000 1.350 173 H CB -0.056 29.493 29.762 -0.355 0.000 1.403 173 H HN 0.476 nan 8.280 nan 0.000 0.533 174 M N -0.112 119.403 119.600 -0.140 0.000 2.132 174 M HA -0.114 4.366 4.480 0.000 0.000 0.263 174 M C 2.460 178.609 176.300 -0.252 0.000 1.065 174 M CA 1.224 56.413 55.300 -0.185 0.000 1.122 174 M CB -0.023 32.498 32.600 -0.132 0.000 1.365 174 M HN 0.195 nan 8.290 nan 0.000 0.411 175 I N -0.000 120.403 120.570 -0.277 0.000 2.252 175 I HA -0.228 3.942 4.170 0.000 0.000 0.245 175 I C 2.705 178.672 176.117 -0.249 0.000 1.102 175 I CA 1.111 62.167 61.300 -0.407 0.000 1.385 175 I CB -0.545 37.045 38.000 -0.683 0.000 1.064 175 I HN 0.238 nan 8.210 nan 0.000 0.414 176 A N 1.126 123.908 122.820 -0.064 0.000 1.902 176 A HA -0.178 4.142 4.320 0.000 0.000 0.217 176 A C 2.299 179.941 177.584 0.097 0.000 1.181 176 A CA 1.493 53.619 52.037 0.147 0.000 0.623 176 A CB -0.822 18.292 19.000 0.191 0.000 0.818 176 A HN 0.375 nan 8.150 nan 0.000 0.443 177 I N -0.273 120.215 120.570 -0.136 0.000 2.286 177 I HA -0.219 3.951 4.170 0.000 0.000 0.248 177 I C 2.616 178.476 176.117 -0.428 0.000 1.115 177 I CA 1.347 62.459 61.300 -0.312 0.000 1.392 177 I CB -0.252 37.416 38.000 -0.552 0.000 1.065 177 I HN 0.237 nan 8.210 nan 0.000 0.418 178 S N 0.532 116.024 115.700 -0.348 0.000 2.368 178 S HA -0.136 4.334 4.470 0.000 0.000 0.225 178 S C 1.809 176.281 174.600 -0.213 0.000 1.030 178 S CA 1.395 59.408 58.200 -0.312 0.000 0.999 178 S CB -0.301 62.651 63.200 -0.413 0.000 0.844 178 S HN 0.266 nan 8.310 nan 0.000 0.459 179 F N 0.617 120.495 119.950 -0.120 0.000 2.186 179 F HA 0.056 4.583 4.527 0.000 0.000 0.299 179 F C 1.828 177.568 175.800 -0.101 0.000 1.090 179 F CA 0.496 58.425 58.000 -0.119 0.000 1.307 179 F CB -0.725 38.174 39.000 -0.168 0.000 1.019 179 F HN 0.143 nan 8.300 nan 0.000 0.489 180 F N -1.256 118.774 119.950 0.133 0.000 2.134 180 F HA -0.242 4.285 4.527 0.000 0.000 0.299 180 F C 2.319 178.236 175.800 0.195 0.000 1.097 180 F CA 1.261 59.327 58.000 0.109 0.000 1.264 180 F CB -1.092 37.917 39.000 0.015 0.000 1.001 180 F HN -0.063 nan 8.300 nan 0.000 0.479 181 Y N 0.217 120.642 120.300 0.207 0.000 2.163 181 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 181 Y C 2.727 178.677 175.900 0.083 0.000 1.136 181 Y CA 1.375 59.539 58.100 0.107 0.000 1.147 181 Y CB -1.716 36.767 38.460 0.038 0.000 0.987 181 Y HN -0.009 nan 8.280 nan 0.000 0.509 182 T N 0.014 114.709 114.554 0.235 0.000 2.788 182 T HA -0.202 4.148 4.350 0.000 0.000 0.268 182 T C 1.793 176.582 174.700 0.149 0.000 1.044 182 T CA 1.549 63.738 62.100 0.149 0.000 1.139 182 T CB -0.469 68.455 68.868 0.092 0.000 0.867 182 T HN 0.326 nan 8.240 nan 0.000 0.454 183 N N 1.440 120.241 118.700 0.168 0.000 2.084 183 N HA -0.078 4.662 4.740 0.000 0.000 0.190 183 N C 1.952 177.543 175.510 0.135 0.000 1.030 183 N CA 1.503 54.633 53.050 0.134 0.000 0.849 183 N CB -0.421 38.138 38.487 0.121 0.000 1.012 183 N HN 0.337 nan 8.380 nan 0.000 0.423 184 A N 0.199 123.122 122.820 0.172 0.000 1.933 184 A HA -0.079 4.241 4.320 0.000 0.000 0.218 184 A C 2.114 179.764 177.584 0.111 0.000 1.175 184 A CA 1.309 53.432 52.037 0.143 0.000 0.628 184 A CB -0.877 18.217 19.000 0.157 0.000 0.814 184 A HN 0.442 nan 8.150 nan 0.000 0.444 185 L N -0.109 121.181 121.223 0.113 0.000 1.994 185 L HA -0.052 4.288 4.340 0.000 0.000 0.208 185 L C 2.579 179.513 176.870 0.107 0.000 1.071 185 L CA 2.460 57.359 54.840 0.100 0.000 0.745 185 L CB -1.033 41.086 42.059 0.099 0.000 0.892 185 L HN 0.303 nan 8.230 nan 0.000 0.431 186 A N -0.741 122.137 122.820 0.097 0.000 1.930 186 A HA -0.160 4.160 4.320 0.000 0.000 0.217 186 A C 2.251 179.880 177.584 0.075 0.000 1.175 186 A CA 1.769 53.849 52.037 0.072 0.000 0.627 186 A CB -0.975 18.048 19.000 0.039 0.000 0.815 186 A HN 0.518 nan 8.150 nan 0.000 0.443 187 L N -0.307 120.966 121.223 0.083 0.000 2.056 187 L HA -0.029 4.311 4.340 0.000 0.000 0.207 187 L C 2.671 179.600 176.870 0.098 0.000 1.078 187 L CA 2.065 56.962 54.840 0.096 0.000 0.749 187 L CB -0.701 41.413 42.059 0.092 0.000 0.901 187 L HN 0.332 nan 8.230 nan 0.000 0.433 188 A N -0.530 122.343 122.820 0.087 0.000 1.877 188 A HA -0.169 4.151 4.320 0.000 0.000 0.216 188 A C 2.254 179.887 177.584 0.081 0.000 1.186 188 A CA 2.030 54.112 52.037 0.075 0.000 0.620 188 A CB -0.891 18.153 19.000 0.073 0.000 0.822 188 A HN 0.487 nan 8.150 nan 0.000 0.443 189 L N -1.729 119.562 121.223 0.113 0.000 2.056 189 L HA -0.182 4.158 4.340 0.000 0.000 0.207 189 L C 2.686 179.604 176.870 0.080 0.000 1.078 189 L CA 1.745 56.673 54.840 0.146 0.000 0.749 189 L CB -0.680 41.506 42.059 0.212 0.000 0.901 189 L HN 0.621 nan 8.230 nan 0.000 0.433 190 H N 0.141 119.183 119.070 -0.047 0.000 2.321 190 H HA -0.122 4.434 4.556 0.000 0.000 0.300 190 H C 2.076 177.371 175.328 -0.055 0.000 1.087 190 H CA 1.690 57.678 56.048 -0.099 0.000 1.319 190 H CB -0.432 29.244 29.762 -0.144 0.000 1.379 190 H HN 0.204 nan 8.280 nan 0.000 0.501 191 G N -0.126 108.601 108.800 -0.122 0.000 2.440 191 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 191 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 191 G C 1.925 176.743 174.900 -0.138 0.000 1.154 191 G CA 1.138 46.145 45.100 -0.155 0.000 0.767 191 G HN 0.632 nan 8.290 nan 0.000 0.552 192 A N 0.174 122.950 122.820 -0.073 0.000 1.898 192 A HA 0.105 4.425 4.320 0.000 0.000 0.216 192 A C 2.346 179.860 177.584 -0.117 0.000 1.181 192 A CA 1.640 53.637 52.037 -0.066 0.000 0.620 192 A CB -0.412 18.584 19.000 -0.007 0.000 0.819 192 A HN 0.394 nan 8.150 nan 0.000 0.442 193 L N -0.074 121.081 121.223 -0.114 0.000 2.005 193 L HA -0.098 4.242 4.340 0.000 0.000 0.207 193 L C 2.463 179.235 176.870 -0.164 0.000 1.072 193 L CA 1.951 56.709 54.840 -0.138 0.000 0.744 193 L CB -0.679 41.346 42.059 -0.058 0.000 0.895 193 L HN 0.161 nan 8.230 nan 0.000 0.433 194 V N -0.205 119.579 119.914 -0.217 0.000 2.287 194 V HA -0.332 3.788 4.120 0.000 0.000 0.248 194 V C 2.590 178.601 176.094 -0.138 0.000 1.053 194 V CA 2.130 64.319 62.300 -0.184 0.000 1.027 194 V CB -0.612 31.053 31.823 -0.263 0.000 0.646 194 V HN 0.439 nan 8.190 nan 0.000 0.447 195 L N 0.733 121.872 121.223 -0.140 0.000 2.093 195 L HA -0.136 4.204 4.340 0.000 0.000 0.208 195 L C 2.675 179.480 176.870 -0.107 0.000 1.085 195 L CA 1.755 56.532 54.840 -0.105 0.000 0.755 195 L CB -0.700 41.306 42.059 -0.089 0.000 0.904 195 L HN 0.575 nan 8.230 nan 0.000 0.435 196 S N -0.241 115.376 115.700 -0.137 0.000 2.447 196 S HA -0.069 4.401 4.470 0.000 0.000 0.233 196 S C 1.983 176.494 174.600 -0.148 0.000 1.006 196 S CA 0.729 58.834 58.200 -0.158 0.000 0.957 196 S CB -0.113 62.940 63.200 -0.245 0.000 0.773 196 S HN 0.345 nan 8.310 nan 0.000 0.507 197 A N 1.292 124.032 122.820 -0.133 0.000 1.943 197 A HA 0.683 5.003 4.320 0.000 0.000 0.213 197 A C 2.335 179.859 177.584 -0.100 0.000 1.181 197 A CA 0.835 52.802 52.037 -0.116 0.000 0.653 197 A CB -0.979 17.974 19.000 -0.079 0.000 0.833 197 A HN 0.779 nan 8.150 nan 0.000 0.451 198 A N -0.462 122.307 122.820 -0.085 0.000 2.123 198 A HA 0.099 4.420 4.320 0.000 0.000 0.214 198 A C 0.672 178.217 177.584 -0.065 0.000 1.152 198 A CA 0.432 52.428 52.037 -0.068 0.000 0.728 198 A CB -0.079 18.886 19.000 -0.058 0.000 0.814 198 A HN 0.433 nan 8.150 nan 0.000 0.464 199 N N 0.940 119.597 118.700 -0.072 0.000 2.790 199 N HA 0.239 4.979 4.740 0.000 0.000 0.256 199 N C -3.006 172.461 175.510 -0.071 0.000 1.409 199 N CA -0.768 52.244 53.050 -0.062 0.000 0.799 199 N CB 1.665 40.119 38.487 -0.054 0.000 1.170 199 N HN 0.332 nan 8.380 nan 0.000 0.507 200 P HA 0.159 nan 4.420 nan 0.000 0.297 200 P C -0.116 177.149 177.300 -0.059 0.000 1.303 200 P CA -0.256 62.795 63.100 -0.081 0.000 0.753 200 P CB 1.291 32.932 31.700 -0.098 0.000 1.281 201 E N -0.208 119.961 120.200 -0.052 0.000 2.415 201 E HA -0.005 4.345 4.350 0.000 0.000 0.262 201 E C 0.443 177.024 176.600 -0.031 0.000 1.038 201 E CA -0.095 56.284 56.400 -0.035 0.000 0.921 201 E CB 0.238 29.922 29.700 -0.026 0.000 0.950 201 E HN 0.270 nan 8.360 nan 0.000 0.438 202 K N 0.981 121.367 120.400 -0.024 0.000 2.511 202 K HA -0.178 4.142 4.320 0.000 0.000 0.277 202 K C 0.896 177.484 176.600 -0.019 0.000 1.025 202 K CA 1.175 57.449 56.287 -0.021 0.000 1.112 202 K CB -0.183 32.308 32.500 -0.015 0.000 0.859 202 K HN 0.788 nan 8.250 nan 0.000 0.485 203 G N 3.130 111.918 108.800 -0.020 0.000 2.234 203 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 203 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 203 G C -0.047 174.840 174.900 -0.022 0.000 0.987 203 G CA 0.469 45.558 45.100 -0.018 0.000 0.625 203 G HN 0.606 nan 8.290 nan 0.000 0.532 204 K N 1.031 121.414 120.400 -0.029 0.000 2.107 204 K HA 0.446 4.766 4.320 0.000 0.000 0.251 204 K C 0.460 177.034 176.600 -0.044 0.000 1.012 204 K CA -0.414 55.852 56.287 -0.036 0.000 0.920 204 K CB 0.773 33.246 32.500 -0.046 0.000 1.033 204 K HN 0.466 nan 8.250 nan 0.000 0.478 205 E N 1.345 121.516 120.200 -0.048 0.000 2.373 205 E HA 0.083 4.433 4.350 0.000 0.000 0.263 205 E C -0.082 176.470 176.600 -0.080 0.000 1.073 205 E CA -0.283 56.087 56.400 -0.050 0.000 0.894 205 E CB 0.620 30.298 29.700 -0.037 0.000 1.008 205 E HN 0.281 nan 8.360 nan 0.000 0.420 206 M N 1.781 121.339 119.600 -0.069 0.000 2.246 206 M HA -0.011 4.469 4.480 0.000 0.000 0.327 206 M C 0.471 176.693 176.300 -0.129 0.000 1.090 206 M CA 0.478 55.727 55.300 -0.085 0.000 1.087 206 M CB 0.204 32.770 32.600 -0.055 0.000 1.587 206 M HN 0.261 nan 8.290 nan 0.000 0.444 207 R N 0.606 120.997 120.500 -0.181 0.000 2.541 207 R HA 0.483 4.823 4.340 0.000 0.000 0.263 207 R C 0.059 176.321 176.300 -0.063 0.000 1.112 207 R CA -0.294 55.619 56.100 -0.311 0.000 1.170 207 R CB 0.721 30.788 30.300 -0.388 0.000 1.167 207 R HN 0.797 nan 8.270 nan 0.000 0.582 208 T N -2.632 112.017 114.554 0.157 0.000 2.927 208 T HA 0.440 4.790 4.350 0.000 0.000 0.286 208 T C -1.923 172.874 174.700 0.161 0.000 1.040 208 T CA -1.841 60.365 62.100 0.177 0.000 1.010 208 T CB 1.831 70.826 68.868 0.210 0.000 1.177 208 T HN 0.349 nan 8.240 nan 0.000 0.546 209 P HA -0.007 nan 4.420 nan 0.000 0.225 209 P C 0.313 177.653 177.300 0.067 0.000 1.148 209 P CA 0.927 64.068 63.100 0.068 0.000 0.779 209 P CB -0.058 31.667 31.700 0.042 0.000 0.780 210 D N -0.949 119.485 120.400 0.057 0.000 2.144 210 D HA -0.167 4.473 4.640 0.000 0.000 0.199 210 D C 2.003 178.285 176.300 -0.029 0.000 0.984 210 D CA 1.129 55.118 54.000 -0.018 0.000 0.834 210 D CB -0.875 39.872 40.800 -0.089 0.000 0.955 210 D HN 0.375 nan 8.370 nan 0.000 0.465 211 H N 0.461 119.555 119.070 0.040 0.000 2.462 211 H HA 0.028 4.584 4.556 0.000 0.000 0.292 211 H C 1.719 177.111 175.328 0.106 0.000 1.049 211 H CA 0.890 56.976 56.048 0.063 0.000 1.334 211 H CB 0.290 30.075 29.762 0.038 0.000 1.404 211 H HN 0.359 nan 8.280 nan 0.000 0.544 212 E N 0.616 120.935 120.200 0.198 0.000 2.047 212 E HA -0.126 4.224 4.350 0.000 0.000 0.191 212 E C 1.739 178.466 176.600 0.212 0.000 0.987 212 E CA 0.783 57.289 56.400 0.178 0.000 0.799 212 E CB 0.159 29.913 29.700 0.090 0.000 0.752 212 E HN 0.391 nan 8.360 nan 0.000 0.449 213 D N 0.322 120.792 120.400 0.118 0.000 2.097 213 D HA -0.119 4.521 4.640 0.000 0.000 0.195 213 D C 2.031 178.398 176.300 0.113 0.000 0.989 213 D CA 1.387 55.433 54.000 0.077 0.000 0.827 213 D CB -0.403 40.402 40.800 0.008 0.000 0.966 213 D HN 0.103 nan 8.370 nan 0.000 0.456 214 T N 0.802 115.417 114.554 0.103 0.000 2.684 214 T HA -0.177 4.173 4.350 0.000 0.000 0.267 214 T C 1.739 176.520 174.700 0.135 0.000 1.036 214 T CA 0.859 63.009 62.100 0.085 0.000 1.148 214 T CB -0.523 68.373 68.868 0.046 0.000 0.863 214 T HN 0.149 nan 8.240 nan 0.000 0.436 215 F N 0.881 120.885 119.950 0.089 0.000 2.095 215 F HA -0.059 4.468 4.527 0.000 0.000 0.298 215 F C 1.839 177.692 175.800 0.087 0.000 1.104 215 F CA 1.111 59.166 58.000 0.093 0.000 1.232 215 F CB -0.472 38.605 39.000 0.128 0.000 0.987 215 F HN 0.086 nan 8.300 nan 0.000 0.475 216 F N 0.833 120.789 119.950 0.009 0.000 2.325 216 F HA 0.010 4.537 4.527 0.000 0.000 0.299 216 F C 2.464 178.181 175.800 -0.139 0.000 1.090 216 F CA 1.202 59.133 58.000 -0.115 0.000 1.392 216 F CB -0.376 38.655 39.000 0.052 0.000 1.053 216 F HN -0.164 nan 8.300 nan 0.000 0.521 217 R N -0.174 120.345 120.500 0.031 0.000 2.090 217 R HA -0.125 4.215 4.340 0.000 0.000 0.228 217 R C 1.797 178.044 176.300 -0.089 0.000 1.110 217 R CA 1.448 57.544 56.100 -0.006 0.000 0.973 217 R CB -0.387 29.920 30.300 0.011 0.000 0.869 217 R HN 0.156 nan 8.270 nan 0.000 0.440 218 D N 0.590 120.906 120.400 -0.140 0.000 2.144 218 D HA -0.145 4.495 4.640 0.000 0.000 0.199 218 D C 1.772 177.916 176.300 -0.260 0.000 0.984 218 D CA 0.906 54.806 54.000 -0.168 0.000 0.834 218 D CB -0.007 40.700 40.800 -0.155 0.000 0.955 218 D HN 0.049 nan 8.370 nan 0.000 0.465 219 L N 0.282 121.235 121.223 -0.449 0.000 2.044 219 L HA -0.088 4.252 4.340 0.000 0.000 0.205 219 L C 1.914 178.565 176.870 -0.366 0.000 1.075 219 L CA 1.326 55.854 54.840 -0.520 0.000 0.747 219 L CB 0.003 41.514 42.059 -0.912 0.000 0.903 219 L HN 0.054 nan 8.230 nan 0.000 0.435 220 V N -4.487 115.228 119.914 -0.331 0.000 3.398 220 V HA 0.593 4.713 4.120 0.000 0.000 0.298 220 V C 1.083 177.160 176.094 -0.027 0.000 1.496 220 V CA 0.227 62.428 62.300 -0.166 0.000 1.044 220 V CB -0.168 31.565 31.823 -0.150 0.000 0.880 220 V HN 0.511 nan 8.190 nan 0.000 0.443 221 G N -0.186 108.604 108.800 -0.017 0.000 2.136 221 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 221 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 221 G C -0.379 174.635 174.900 0.190 0.000 0.989 221 G CA 0.713 45.847 45.100 0.056 0.000 0.682 221 G HN 1.461 nan 8.290 nan 0.000 0.522 222 Y N -0.549 119.783 120.300 0.055 0.000 2.662 222 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 222 Y C -1.078 174.941 175.900 0.199 0.000 1.185 222 Y CA -0.565 57.595 58.100 0.101 0.000 1.074 222 Y CB 1.442 39.956 38.460 0.088 0.000 1.330 222 Y HN 0.638 nan 8.280 nan 0.000 0.458 223 S N 5.066 120.218 115.700 -0.914 0.000 2.677 223 S HA 0.407 4.877 4.470 0.000 0.000 0.283 223 S C -0.018 173.980 174.600 -1.003 0.000 1.159 223 S CA -0.615 57.225 58.200 -0.599 0.000 1.001 223 S CB 0.928 63.979 63.200 -0.247 0.000 1.032 223 S HN 0.832 nan 8.310 nan 0.000 0.487 224 I N 4.139 124.386 120.570 -0.539 0.000 2.928 224 I HA 0.268 4.438 4.170 0.000 0.000 0.266 224 I C 0.919 176.944 176.117 -0.154 0.000 1.234 224 I CA 1.436 62.608 61.300 -0.213 0.000 1.483 224 I CB -0.280 37.739 38.000 0.032 0.000 1.097 224 I HN 0.997 nan 8.210 nan 0.000 0.455 225 G N -0.449 108.243 108.800 -0.180 0.000 2.662 225 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 225 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 225 G C 0.269 175.134 174.900 -0.058 0.000 1.271 225 G CA -0.221 44.820 45.100 -0.098 0.000 0.816 225 G HN 0.058 nan 8.290 nan 0.000 0.608 226 T N 0.040 114.590 114.554 -0.008 0.000 2.720 226 T HA -0.143 4.207 4.350 0.000 0.000 0.268 226 T C 2.523 177.296 174.700 0.121 0.000 1.037 226 T CA 2.342 64.478 62.100 0.060 0.000 1.144 226 T CB -0.217 68.688 68.868 0.062 0.000 0.864 226 T HN 0.790 nan 8.240 nan 0.000 0.444 227 L N 0.755 122.016 121.223 0.064 0.000 2.162 227 L HA 0.315 4.655 4.340 0.000 0.000 0.205 227 L C 2.530 179.426 176.870 0.044 0.000 1.086 227 L CA 1.732 56.613 54.840 0.068 0.000 0.778 227 L CB -1.139 40.930 42.059 0.017 0.000 0.928 227 L HN 0.254 nan 8.230 nan 0.000 0.446 228 G N -0.004 108.797 108.800 0.002 0.000 2.440 228 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 228 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 228 G C 1.596 176.454 174.900 -0.070 0.000 1.154 228 G CA 1.062 46.153 45.100 -0.016 0.000 0.767 228 G HN 0.412 nan 8.290 nan 0.000 0.552 229 I N 0.550 121.025 120.570 -0.158 0.000 2.361 229 I HA -0.099 4.072 4.170 0.000 0.000 0.251 229 I C 2.364 178.216 176.117 -0.441 0.000 1.133 229 I CA 1.248 62.350 61.300 -0.329 0.000 1.413 229 I CB -0.372 37.335 38.000 -0.488 0.000 1.073 229 I HN 0.298 nan 8.210 nan 0.000 0.424 230 H N -0.594 118.339 119.070 -0.228 0.000 2.436 230 H HA 0.098 4.654 4.556 0.000 0.000 0.294 230 H C 2.313 177.568 175.328 -0.123 0.000 1.048 230 H CA 1.035 56.961 56.048 -0.203 0.000 1.353 230 H CB -0.055 29.607 29.762 -0.167 0.000 1.414 230 H HN 0.223 nan 8.280 nan 0.000 0.536 231 R N -0.094 120.407 120.500 0.002 0.000 2.075 231 R HA -0.086 4.255 4.340 0.000 0.000 0.232 231 R C 1.950 178.234 176.300 -0.026 0.000 1.126 231 R CA 1.012 57.109 56.100 -0.005 0.000 0.963 231 R CB -0.263 30.038 30.300 0.001 0.000 0.858 231 R HN 0.186 nan 8.270 nan 0.000 0.435 232 L N 0.323 121.519 121.223 -0.046 0.000 2.017 232 L HA -0.019 4.322 4.340 0.000 0.000 0.208 232 L C 2.151 178.994 176.870 -0.046 0.000 1.073 232 L CA 2.164 56.982 54.840 -0.036 0.000 0.745 232 L CB -0.994 41.042 42.059 -0.039 0.000 0.894 232 L HN 0.186 nan 8.230 nan 0.000 0.432 233 G N -0.484 108.264 108.800 -0.085 0.000 2.440 233 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 233 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 233 G C 1.579 176.450 174.900 -0.049 0.000 1.154 233 G CA 1.015 46.074 45.100 -0.067 0.000 0.767 233 G HN 0.403 nan 8.290 nan 0.000 0.552 234 L N 0.283 121.479 121.223 -0.044 0.000 2.056 234 L HA 0.125 4.465 4.340 0.000 0.000 0.207 234 L C 2.429 179.234 176.870 -0.109 0.000 1.078 234 L CA 1.200 56.010 54.840 -0.049 0.000 0.749 234 L CB -0.398 41.655 42.059 -0.009 0.000 0.901 234 L HN 0.170 nan 8.230 nan 0.000 0.433 235 L N -0.920 120.246 121.223 -0.096 0.000 2.056 235 L HA -0.182 4.158 4.340 0.000 0.000 0.207 235 L C 2.421 179.169 176.870 -0.204 0.000 1.078 235 L CA 1.874 56.630 54.840 -0.139 0.000 0.749 235 L CB -0.642 41.373 42.059 -0.074 0.000 0.901 235 L HN 0.350 nan 8.230 nan 0.000 0.433 236 L N -0.679 120.478 121.223 -0.109 0.000 2.046 236 L HA -0.209 4.131 4.340 0.000 0.000 0.208 236 L C 2.809 179.568 176.870 -0.186 0.000 1.077 236 L CA 1.369 56.168 54.840 -0.068 0.000 0.747 236 L CB -0.680 41.427 42.059 0.081 0.000 0.896 236 L HN 0.290 nan 8.230 nan 0.000 0.432 237 S N 0.209 115.818 115.700 -0.151 0.000 2.348 237 S HA -0.136 4.334 4.470 0.000 0.000 0.221 237 S C 1.963 176.422 174.600 -0.235 0.000 1.033 237 S CA 1.289 59.392 58.200 -0.162 0.000 1.010 237 S CB -0.181 62.973 63.200 -0.078 0.000 0.891 237 S HN 0.300 nan 8.310 nan 0.000 0.442 238 L N 0.749 121.798 121.223 -0.289 0.000 2.109 238 L HA 0.003 4.343 4.340 0.000 0.000 0.207 238 L C 2.691 179.416 176.870 -0.241 0.000 1.086 238 L CA 0.986 55.597 54.840 -0.380 0.000 0.760 238 L CB -0.643 40.931 42.059 -0.808 0.000 0.910 238 L HN 0.290 nan 8.230 nan 0.000 0.437 239 S N 0.291 115.760 115.700 -0.384 0.000 2.382 239 S HA -0.136 4.334 4.470 0.000 0.000 0.228 239 S C 2.251 176.694 174.600 -0.261 0.000 1.027 239 S CA 1.154 59.076 58.200 -0.463 0.000 0.991 239 S CB -0.216 62.233 63.200 -1.252 0.000 0.823 239 S HN 0.484 nan 8.310 nan 0.000 0.469 240 A N 1.150 123.736 122.820 -0.389 0.000 1.883 240 A HA -0.069 4.251 4.320 0.000 0.000 0.217 240 A C 2.327 179.793 177.584 -0.196 0.000 1.186 240 A CA 1.647 53.443 52.037 -0.401 0.000 0.624 240 A CB -0.921 17.363 19.000 -1.194 0.000 0.822 240 A HN 0.352 nan 8.150 nan 0.000 0.444 241 V N -1.275 118.575 119.914 -0.108 0.000 2.427 241 V HA -0.191 3.929 4.120 0.000 0.000 0.248 241 V C 2.251 178.451 176.094 0.177 0.000 1.051 241 V CA 1.885 64.264 62.300 0.132 0.000 1.048 241 V CB -0.905 31.025 31.823 0.179 0.000 0.666 241 V HN 0.636 nan 8.190 nan 0.000 0.456 242 F N 0.523 120.499 119.950 0.043 0.000 2.102 242 F HA -0.172 4.355 4.527 0.000 0.000 0.298 242 F C 1.945 177.659 175.800 -0.144 0.000 1.105 242 F CA 1.719 59.685 58.000 -0.056 0.000 1.239 242 F CB -0.366 38.540 39.000 -0.157 0.000 0.991 242 F HN 0.158 nan 8.300 nan 0.000 0.474 243 F N 0.151 120.116 119.950 0.026 0.000 2.407 243 F HA -0.074 4.453 4.527 0.000 0.000 0.299 243 F C 2.529 178.307 175.800 -0.036 0.000 1.097 243 F CA 1.122 59.094 58.000 -0.047 0.000 1.422 243 F CB -0.901 38.184 39.000 0.141 0.000 1.067 243 F HN -0.085 nan 8.300 nan 0.000 0.539 244 S N 0.065 115.879 115.700 0.189 0.000 2.345 244 S HA -0.152 4.318 4.470 0.000 0.000 0.220 244 S C 2.450 177.128 174.600 0.130 0.000 1.031 244 S CA 1.066 59.395 58.200 0.215 0.000 0.996 244 S CB -0.733 62.645 63.200 0.297 0.000 0.882 244 S HN 0.353 nan 8.310 nan 0.000 0.445 245 A N 1.378 124.219 122.820 0.034 0.000 1.908 245 A HA -0.074 4.246 4.320 0.000 0.000 0.218 245 A C 2.148 179.687 177.584 -0.076 0.000 1.181 245 A CA 1.477 53.512 52.037 -0.004 0.000 0.627 245 A CB -0.750 18.213 19.000 -0.062 0.000 0.818 245 A HN 0.409 nan 8.150 nan 0.000 0.445 246 L N 0.445 121.512 121.223 -0.260 0.000 2.056 246 L HA -0.177 4.163 4.340 0.000 0.000 0.207 246 L C 2.674 179.512 176.870 -0.053 0.000 1.078 246 L CA 2.374 57.062 54.840 -0.254 0.000 0.749 246 L CB -0.746 41.031 42.059 -0.470 0.000 0.901 246 L HN 0.661 nan 8.230 nan 0.000 0.433 247 C N -1.088 118.221 119.300 0.015 0.000 2.419 247 C HA -0.069 4.391 4.460 0.000 0.000 0.283 247 C C 2.342 177.420 174.990 0.146 0.000 1.373 247 C CA 0.427 59.464 59.018 0.032 0.000 1.781 247 C CB -0.825 26.960 27.740 0.075 0.000 1.886 247 C HN 0.593 nan 8.230 nan 0.000 0.520 248 M N -0.038 119.676 119.600 0.189 0.000 2.545 248 M HA 0.225 4.705 4.480 0.000 0.000 0.264 248 M C 1.964 178.379 176.300 0.192 0.000 1.155 248 M CA 0.693 56.145 55.300 0.252 0.000 1.162 248 M CB -1.063 31.703 32.600 0.277 0.000 1.330 248 M HN 0.409 nan 8.290 nan 0.000 0.479 249 I N 1.835 122.485 120.570 0.133 0.000 2.614 249 I HA -0.182 3.988 4.170 0.000 0.000 0.258 249 I C 1.942 178.123 176.117 0.106 0.000 1.189 249 I CA 1.127 62.495 61.300 0.113 0.000 1.462 249 I CB -0.253 37.783 38.000 0.060 0.000 1.092 249 I HN 0.303 nan 8.210 nan 0.000 0.442 250 I N -3.604 117.039 120.570 0.122 0.000 3.783 250 I HA 0.150 4.320 4.170 0.000 0.000 0.310 250 I C 0.294 176.541 176.117 0.216 0.000 1.274 250 I CA 0.054 61.447 61.300 0.155 0.000 1.294 250 I CB -0.739 37.356 38.000 0.158 0.000 1.051 250 I HN -0.109 nan 8.210 nan 0.000 0.435 251 T N 2.712 117.398 114.554 0.219 0.000 2.729 251 T HA 0.508 4.858 4.350 0.000 0.000 0.296 251 T C 0.995 175.720 174.700 0.041 0.000 0.928 251 T CA 0.519 62.700 62.100 0.136 0.000 1.045 251 T CB 1.051 70.043 68.868 0.207 0.000 0.902 251 T HN 0.667 nan 8.240 nan 0.000 0.500 252 G N 2.962 111.792 108.800 0.050 0.000 2.194 252 G HA2 -0.310 3.650 3.960 0.000 0.000 0.236 252 G HA3 -0.310 3.650 3.960 0.000 0.000 0.236 252 G C 0.831 175.786 174.900 0.092 0.000 0.987 252 G CA 0.833 46.002 45.100 0.116 0.000 0.635 252 G HN 0.896 nan 8.290 nan 0.000 0.520 253 T N -1.398 113.236 114.554 0.133 0.000 3.478 253 T HA 0.413 4.763 4.350 0.000 0.000 0.223 253 T C 2.473 177.291 174.700 0.196 0.000 0.958 253 T CA 1.170 63.345 62.100 0.125 0.000 1.324 253 T CB -0.484 68.436 68.868 0.085 0.000 1.262 253 T HN 0.944 nan 8.240 nan 0.000 0.379 254 I N -2.892 117.774 120.570 0.160 0.000 2.716 254 I HA 0.350 4.520 4.170 0.000 0.000 0.259 254 I C 0.754 176.931 176.117 0.101 0.000 1.172 254 I CA -0.106 61.282 61.300 0.148 0.000 1.478 254 I CB 0.171 38.251 38.000 0.133 0.000 1.104 254 I HN 0.331 nan 8.210 nan 0.000 0.439 255 W N 2.642 123.847 121.300 -0.158 0.000 2.781 255 W HA 0.356 5.016 4.660 0.000 0.000 0.333 255 W C -1.373 174.892 176.519 -0.425 0.000 1.047 255 W CA -0.980 56.062 57.345 -0.505 0.000 1.236 255 W CB 2.005 31.002 29.460 -0.771 0.000 1.394 255 W HN 0.169 nan 8.180 nan 0.000 0.466 256 F N 1.322 120.818 119.950 -0.756 0.000 2.899 256 F HA 0.346 4.873 4.527 0.000 0.000 0.337 256 F C 0.358 175.957 175.800 -0.334 0.000 1.129 256 F CA -0.553 57.261 58.000 -0.309 0.000 1.128 256 F CB -0.143 38.774 39.000 -0.139 0.000 1.154 256 F HN -0.127 nan 8.300 nan 0.000 0.531 257 D N 0.787 120.515 120.400 -1.120 0.000 2.496 257 D HA 0.149 4.789 4.640 0.000 0.000 0.283 257 D C 0.028 176.301 176.300 -0.045 0.000 1.214 257 D CA -0.218 53.442 54.000 -0.567 0.000 1.089 257 D CB 0.399 40.698 40.800 -0.836 0.000 1.141 257 D HN 0.054 nan 8.370 nan 0.000 0.580 258 Q N 0.055 119.951 119.800 0.160 0.000 2.293 258 Q HA 0.014 4.354 4.340 0.000 0.000 0.263 258 Q C 0.769 177.140 176.000 0.618 0.000 1.002 258 Q CA 0.039 56.062 55.803 0.365 0.000 0.910 258 Q CB 0.687 29.576 28.738 0.253 0.000 1.185 258 Q HN 0.540 nan 8.270 nan 0.000 0.401 259 W N 2.046 123.702 121.300 0.593 0.000 2.350 259 W HA -0.205 4.455 4.660 0.000 0.000 0.289 259 W C 2.029 178.772 176.519 0.374 0.000 1.215 259 W CA 0.726 58.278 57.345 0.344 0.000 1.236 259 W CB 0.045 29.572 29.460 0.113 0.000 1.130 259 W HN 0.531 nan 8.180 nan 0.000 0.541 260 V N 0.789 120.986 119.914 0.472 0.000 2.469 260 V HA -0.284 3.836 4.120 0.000 0.000 0.251 260 V C 1.576 177.856 176.094 0.309 0.000 1.064 260 V CA 2.359 64.681 62.300 0.037 0.000 1.066 260 V CB -0.451 31.067 31.823 -0.508 0.000 0.667 260 V HN 0.078 nan 8.190 nan 0.000 0.461 261 D N -1.442 119.184 120.400 0.378 0.000 2.312 261 D HA -0.162 4.478 4.640 0.000 0.000 0.211 261 D C 1.578 178.140 176.300 0.436 0.000 0.964 261 D CA 1.113 55.336 54.000 0.372 0.000 0.877 261 D CB -0.188 40.821 40.800 0.347 0.000 0.924 261 D HN 0.812 nan 8.370 nan 0.000 0.515 262 W N 0.552 121.958 121.300 0.178 0.000 2.374 262 W HA -0.186 4.474 4.660 0.000 0.000 0.288 262 W C 1.144 177.687 176.519 0.039 0.000 1.218 262 W CA 0.827 58.051 57.345 -0.202 0.000 1.245 262 W CB -0.520 28.465 29.460 -0.792 0.000 1.126 262 W HN -0.059 nan 8.180 nan 0.000 0.545 263 W N 0.796 122.224 121.300 0.214 0.000 2.848 263 W HA -0.017 4.643 4.660 0.000 0.000 0.241 263 W C 2.187 178.582 176.519 -0.207 0.000 1.289 263 W CA 0.877 58.184 57.345 -0.064 0.000 1.396 263 W CB -0.809 28.724 29.460 0.121 0.000 1.138 263 W HN 0.036 nan 8.180 nan 0.000 0.677 264 Q N 0.141 119.993 119.800 0.085 0.000 2.297 264 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 264 Q C 2.167 178.163 176.000 -0.007 0.000 0.962 264 Q CA 1.407 57.244 55.803 0.056 0.000 0.879 264 Q CB -0.714 28.085 28.738 0.102 0.000 0.947 264 Q HN 0.650 nan 8.270 nan 0.000 0.462 265 W N 0.002 121.222 121.300 -0.133 0.000 2.350 265 W HA -0.215 4.445 4.660 0.000 0.000 0.289 265 W C 1.403 177.898 176.519 -0.041 0.000 1.215 265 W CA 0.337 57.590 57.345 -0.153 0.000 1.236 265 W CB -1.106 28.168 29.460 -0.309 0.000 1.130 265 W HN 0.304 nan 8.180 nan 0.000 0.541 266 W N 2.475 123.126 121.300 -1.082 0.000 2.409 266 W HA -0.123 4.538 4.660 0.000 0.000 0.299 266 W C 2.007 178.426 176.519 -0.167 0.000 1.203 266 W CA 1.965 58.776 57.345 -0.891 0.000 1.298 266 W CB -0.700 28.139 29.460 -1.036 0.000 1.127 266 W HN -0.225 nan 8.180 nan 0.000 0.528 267 V N 1.987 121.924 119.914 0.039 0.000 2.515 267 V HA -0.229 3.891 4.120 0.000 0.000 0.250 267 V C 2.089 178.205 176.094 0.037 0.000 1.058 267 V CA 1.665 63.996 62.300 0.052 0.000 1.064 267 V CB -0.771 31.083 31.823 0.052 0.000 0.675 267 V HN -0.045 nan 8.190 nan 0.000 0.461 268 K N -0.058 120.326 120.400 -0.026 0.000 2.444 268 K HA 0.178 4.498 4.320 0.000 0.000 0.193 268 K C 0.287 176.764 176.600 -0.205 0.000 1.024 268 K CA -0.240 56.010 56.287 -0.062 0.000 1.077 268 K CB -0.326 32.159 32.500 -0.026 0.000 0.833 268 K HN 0.249 nan 8.250 nan 0.000 0.517 269 L N 2.165 123.152 121.223 -0.394 0.000 2.601 269 L HA -0.004 4.336 4.340 0.000 0.000 0.277 269 L C -1.311 174.990 176.870 -0.949 0.000 1.219 269 L CA -1.166 53.117 54.840 -0.929 0.000 0.915 269 L CB 0.081 41.088 42.059 -1.753 0.000 1.160 269 L HN -0.043 nan 8.230 nan 0.000 0.494 270 P HA -0.244 nan 4.420 nan 0.000 0.217 270 P C 1.093 178.206 177.300 -0.313 0.000 1.158 270 P CA 2.037 64.897 63.100 -0.401 0.000 0.887 270 P CB -0.159 31.392 31.700 -0.249 0.000 0.792 271 W N -1.252 119.853 121.300 -0.325 0.000 2.611 271 W HA -0.016 4.644 4.660 0.000 0.000 0.251 271 W C 0.793 177.241 176.519 -0.119 0.000 1.265 271 W CA 0.432 57.614 57.345 -0.273 0.000 1.295 271 W CB -1.676 27.563 29.460 -0.370 0.000 1.129 271 W HN 0.218 nan 8.180 nan 0.000 0.630 272 W N -2.110 119.126 121.300 -0.107 0.000 1.526 272 W HA 0.648 5.308 4.660 0.000 0.000 0.218 272 W C 1.491 177.936 176.519 -0.124 0.000 0.797 272 W CA -1.105 56.214 57.345 -0.043 0.000 0.997 272 W CB -1.150 28.328 29.460 0.029 0.000 0.926 272 W HN -0.087 nan 8.180 nan 0.000 0.483 273 A N 2.187 125.127 122.820 0.200 0.000 1.948 273 A HA -0.269 4.051 4.320 0.000 0.000 0.220 273 A C 1.479 179.099 177.584 0.060 0.000 1.177 273 A CA 2.416 54.514 52.037 0.103 0.000 0.636 273 A CB -0.859 18.124 19.000 -0.028 0.000 0.815 273 A HN 0.443 nan 8.150 nan 0.000 0.449 274 N N -1.002 117.730 118.700 0.053 0.000 2.236 274 N HA 0.272 5.012 4.740 0.000 0.000 0.196 274 N C -0.261 175.274 175.510 0.042 0.000 1.114 274 N CA -0.157 52.915 53.050 0.036 0.000 0.859 274 N CB 0.240 38.740 38.487 0.023 0.000 0.982 274 N HN 0.453 nan 8.380 nan 0.000 0.493 275 I N 2.442 123.052 120.570 0.067 0.000 2.664 275 I HA 0.050 4.221 4.170 0.000 0.000 0.284 275 I C -1.803 174.330 176.117 0.026 0.000 1.154 275 I CA -1.431 59.903 61.300 0.058 0.000 1.402 275 I CB 0.116 38.169 38.000 0.089 0.000 1.395 275 I HN -0.123 nan 8.210 nan 0.000 0.545 276 P HA 0.229 nan 4.420 nan 0.000 0.270 276 P C 0.240 177.540 177.300 -0.001 0.000 1.227 276 P CA 0.265 63.369 63.100 0.007 0.000 0.788 276 P CB 0.527 32.233 31.700 0.009 0.000 0.926 277 G N -0.690 108.106 108.800 -0.007 0.000 2.710 277 G HA2 0.407 4.367 3.960 0.000 0.000 0.668 277 G HA3 0.407 4.367 3.960 0.000 0.000 0.668 277 G C 0.043 174.927 174.900 -0.027 0.000 1.320 277 G CA -0.094 44.998 45.100 -0.014 0.000 0.860 277 G HN 1.075 nan 8.290 nan 0.000 0.538 278 G N -1.481 107.301 108.800 -0.030 0.000 2.553 278 G HA2 0.080 4.040 3.960 0.000 0.000 0.242 278 G HA3 0.080 4.040 3.960 0.000 0.000 0.242 278 G C 0.855 175.735 174.900 -0.034 0.000 1.277 278 G CA 0.582 45.657 45.100 -0.042 0.000 0.910 278 G HN 1.634 nan 8.290 nan 0.000 0.576 279 I N 0.835 121.381 120.570 -0.040 0.000 2.927 279 I HA 0.104 4.274 4.170 0.000 0.000 0.268 279 I C 1.507 177.609 176.117 -0.025 0.000 1.153 279 I CA 0.892 62.175 61.300 -0.029 0.000 1.459 279 I CB -0.751 37.231 38.000 -0.029 0.000 1.149 279 I HN 0.435 nan 8.210 nan 0.000 0.443 280 N N 1.741 120.421 118.700 -0.034 0.000 2.451 280 N HA 0.334 5.074 4.740 0.000 0.000 0.264 280 N C 0.449 175.945 175.510 -0.023 0.000 1.167 280 N CA 0.196 53.231 53.050 -0.025 0.000 0.898 280 N CB 1.476 39.947 38.487 -0.027 0.000 1.176 280 N HN 0.317 nan 8.380 nan 0.000 0.507 281 G N 0.000 108.788 108.800 -0.020 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 45.092 45.100 -0.013 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925