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 2fov_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLEXVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.950 174.600 0.584 0.000 1.055 2 S CA 0.000 58.501 58.200 0.502 0.000 1.107 2 S CB 0.000 63.411 63.200 0.351 0.000 0.593 3 H N 0.007 119.242 119.070 0.274 0.000 2.630 3 H HA 0.654 5.177 4.556 -0.055 0.000 0.343 3 H C 0.004 175.484 175.328 0.253 0.000 1.232 3 H CA -0.371 55.806 56.048 0.216 0.000 1.294 3 H CB -0.552 29.311 29.762 0.168 0.000 1.746 3 H HN 0.853 nan 8.280 nan 0.000 0.593 4 H N -1.520 117.537 119.070 -0.022 0.000 2.731 4 H HA -0.155 4.374 4.556 -0.044 0.000 0.305 4 H C -0.208 175.104 175.328 -0.027 0.000 1.132 4 H CA 1.135 57.114 56.048 -0.114 0.000 1.148 4 H CB -1.104 28.550 29.762 -0.179 0.000 1.379 4 H HN 0.670 nan 8.280 nan 0.000 0.398 5 W N -0.076 121.223 121.300 -0.002 0.000 2.283 5 W HA 0.615 5.269 4.660 -0.010 0.000 0.341 5 W C 0.457 176.918 176.519 -0.096 0.000 1.206 5 W CA -0.339 56.977 57.345 -0.048 0.000 1.294 5 W CB 0.748 30.047 29.460 -0.269 0.000 1.154 5 W HN 0.279 nan 8.180 nan 0.000 0.613 6 G N 0.865 109.774 108.800 0.181 0.000 2.604 6 G HA2 0.316 4.247 3.960 -0.048 0.000 0.242 6 G HA3 0.316 4.247 3.960 -0.048 0.000 0.242 6 G C -1.784 173.074 174.900 -0.071 0.000 1.208 6 G CA -0.618 44.381 45.100 -0.169 0.000 0.912 6 G HN 0.442 nan 8.290 nan 0.000 0.502 7 Y N 0.928 121.214 120.300 -0.023 0.000 2.675 7 Y HA 0.460 4.973 4.550 -0.061 0.000 0.248 7 Y C 1.570 177.411 175.900 -0.099 0.000 1.161 7 Y CA -0.185 57.903 58.100 -0.020 0.000 1.203 7 Y CB 1.032 39.471 38.460 -0.036 0.000 1.262 7 Y HN 0.658 nan 8.280 nan 0.000 0.544 8 G N 0.389 109.187 108.800 -0.004 0.000 2.588 8 G HA2 0.139 4.070 3.960 -0.048 0.000 0.281 8 G HA3 0.139 4.070 3.960 -0.048 0.000 0.281 8 G C 0.636 175.516 174.900 -0.034 0.000 1.236 8 G CA -0.502 44.589 45.100 -0.015 0.000 0.969 8 G HN 0.251 nan 8.290 nan 0.000 0.504 9 K N -0.875 119.470 120.400 -0.091 0.000 2.211 9 K HA -0.051 4.240 4.320 -0.048 0.000 0.203 9 K C 1.667 178.132 176.600 -0.226 0.000 1.050 9 K CA 1.097 57.267 56.287 -0.195 0.000 0.945 9 K CB -0.012 32.262 32.500 -0.378 0.000 0.732 9 K HN 0.490 nan 8.250 nan 0.000 0.451 10 H N 0.120 119.155 119.070 -0.059 0.000 2.592 10 H HA 0.091 4.617 4.556 -0.051 0.000 0.265 10 H C 0.593 175.550 175.328 -0.618 0.000 0.955 10 H CA 0.760 56.628 56.048 -0.300 0.000 1.175 10 H CB 0.414 30.082 29.762 -0.157 0.000 1.433 10 H HN 0.372 nan 8.280 nan 0.000 0.537 11 N N -0.150 118.439 118.700 -0.184 0.000 2.217 11 N HA 0.077 4.788 4.740 -0.048 0.000 0.239 11 N C 0.681 176.328 175.510 0.229 0.000 1.330 11 N CA 0.004 53.039 53.050 -0.025 0.000 0.838 11 N CB -0.043 38.465 38.487 0.035 0.000 1.287 11 N HN 0.044 nan 8.380 nan 0.000 0.498 12 G N 1.049 109.936 108.800 0.144 0.000 2.525 12 G HA2 0.364 4.295 3.960 -0.048 0.000 0.287 12 G HA3 0.364 4.295 3.960 -0.048 0.000 0.287 12 G C -1.561 172.930 174.900 -0.682 0.000 1.350 12 G CA -1.341 43.707 45.100 -0.088 0.000 1.039 12 G HN -0.101 nan 8.290 nan 0.000 0.513 13 P HA -0.113 nan 4.420 nan 0.000 0.217 13 P C 1.518 178.352 177.300 -0.776 0.000 1.148 13 P CA 1.075 63.154 63.100 -1.701 0.000 0.834 13 P CB 0.255 31.306 31.700 -1.082 0.000 0.783 14 E N -1.906 118.018 120.200 -0.459 0.000 2.418 14 E HA -0.125 4.196 4.350 -0.048 0.000 0.197 14 E C 1.427 177.904 176.600 -0.205 0.000 1.026 14 E CA 0.827 57.045 56.400 -0.304 0.000 0.862 14 E CB -0.375 29.117 29.700 -0.347 0.000 0.799 14 E HN 0.566 nan 8.360 nan 0.000 0.518 15 H N -2.064 116.979 119.070 -0.045 0.000 2.654 15 H HA 0.013 4.540 4.556 -0.047 0.000 0.264 15 H C 1.376 176.803 175.328 0.165 0.000 0.954 15 H CA -0.044 56.044 56.048 0.065 0.000 1.199 15 H CB 0.149 29.958 29.762 0.078 0.000 1.446 15 H HN 0.206 nan 8.280 nan 0.000 0.516 16 W N 2.037 123.428 121.300 0.151 0.000 2.350 16 W HA -0.149 4.483 4.660 -0.047 0.000 0.289 16 W C 2.404 179.008 176.519 0.142 0.000 1.215 16 W CA 1.415 58.846 57.345 0.144 0.000 1.236 16 W CB -1.237 28.238 29.460 0.025 0.000 1.130 16 W HN 0.570 nan 8.180 nan 0.000 0.541 17 H N -0.825 118.418 119.070 0.288 0.000 2.489 17 H HA -0.012 4.515 4.556 -0.048 0.000 0.293 17 H C 1.777 177.173 175.328 0.114 0.000 1.066 17 H CA 1.758 57.914 56.048 0.179 0.000 1.305 17 H CB -0.574 29.244 29.762 0.094 0.000 1.386 17 H HN 0.033 nan 8.280 nan 0.000 0.551 18 K N 0.187 120.258 120.400 -0.549 0.000 2.097 18 K HA -0.089 4.202 4.320 -0.048 0.000 0.205 18 K C 1.132 177.605 176.600 -0.211 0.000 1.050 18 K CA 1.472 57.536 56.287 -0.373 0.000 0.938 18 K CB 0.196 32.503 32.500 -0.321 0.000 0.718 18 K HN 0.513 nan 8.250 nan 0.000 0.442 19 D N -0.841 119.414 120.400 -0.242 0.000 2.366 19 D HA 0.034 4.645 4.640 -0.048 0.000 0.205 19 D C -0.340 175.448 176.300 -0.854 0.000 1.022 19 D CA 0.619 54.291 54.000 -0.547 0.000 0.868 19 D CB 0.532 40.926 40.800 -0.676 0.000 0.953 19 D HN 0.060 nan 8.370 nan 0.000 0.514 20 F N 0.891 120.827 119.950 -0.024 0.000 2.660 20 F HA 0.265 4.762 4.527 -0.050 0.000 0.352 20 F C -1.841 173.980 175.800 0.035 0.000 1.257 20 F CA -1.858 56.127 58.000 -0.025 0.000 1.200 20 F CB 1.632 40.574 39.000 -0.097 0.000 1.473 20 F HN -0.231 nan 8.300 nan 0.000 0.561 21 P HA -0.181 nan 4.420 nan 0.000 0.223 21 P C 1.880 179.261 177.300 0.136 0.000 1.144 21 P CA 0.993 64.175 63.100 0.136 0.000 0.783 21 P CB 0.566 32.313 31.700 0.078 0.000 0.771 22 I N 0.403 121.051 120.570 0.131 0.000 2.850 22 I HA -0.137 4.004 4.170 -0.048 0.000 0.266 22 I C 2.106 178.293 176.117 0.117 0.000 1.257 22 I CA 0.284 61.648 61.300 0.106 0.000 1.465 22 I CB -1.070 36.984 38.000 0.090 0.000 1.091 22 I HN -0.136 nan 8.210 nan 0.000 0.467 23 A N -0.223 122.696 122.820 0.164 0.000 2.032 23 A HA -0.224 4.067 4.320 -0.048 0.000 0.221 23 A C 2.088 179.738 177.584 0.110 0.000 1.165 23 A CA 1.557 53.696 52.037 0.170 0.000 0.645 23 A CB -0.510 18.649 19.000 0.266 0.000 0.807 23 A HN 0.494 nan 8.150 nan 0.000 0.453 24 K N -0.187 120.266 120.400 0.088 0.000 2.493 24 K HA 0.227 4.518 4.320 -0.048 0.000 0.207 24 K C 0.904 177.525 176.600 0.036 0.000 1.033 24 K CA 0.096 56.403 56.287 0.034 0.000 1.161 24 K CB 0.479 32.977 32.500 -0.002 0.000 0.873 24 K HN 0.407 nan 8.250 nan 0.000 0.491 25 G N 0.764 109.596 108.800 0.055 0.000 2.553 25 G HA2 -0.007 3.924 3.960 -0.048 0.000 0.278 25 G HA3 -0.007 3.924 3.960 -0.048 0.000 0.278 25 G C 0.496 175.426 174.900 0.049 0.000 1.349 25 G CA -0.338 44.793 45.100 0.052 0.000 1.037 25 G HN 0.077 nan 8.290 nan 0.000 0.508 26 E N -0.608 119.623 120.200 0.053 0.000 2.478 26 E HA 0.008 4.329 4.350 -0.048 0.000 0.194 26 E C 1.056 177.702 176.600 0.076 0.000 1.045 26 E CA 0.258 56.690 56.400 0.053 0.000 0.868 26 E CB 0.331 30.059 29.700 0.047 0.000 0.885 26 E HN 0.630 nan 8.360 nan 0.000 0.505 27 R N 0.296 120.853 120.500 0.095 0.000 2.593 27 R HA 0.262 4.573 4.340 -0.048 0.000 0.258 27 R C -0.164 176.236 176.300 0.166 0.000 1.410 27 R CA -0.412 55.772 56.100 0.141 0.000 1.537 27 R CB 0.273 30.659 30.300 0.143 0.000 1.362 27 R HN -0.237 nan 8.270 nan 0.000 0.734 28 Q N 0.857 120.739 119.800 0.137 0.000 2.260 28 Q HA 0.422 4.733 4.340 -0.048 0.000 0.242 28 Q C -0.405 175.686 176.000 0.152 0.000 0.932 28 Q CA -0.161 55.722 55.803 0.134 0.000 0.891 28 Q CB 2.085 30.877 28.738 0.089 0.000 1.222 28 Q HN 0.359 nan 8.270 nan 0.000 0.453 29 S N 1.760 117.541 115.700 0.135 0.000 2.599 29 S HA 0.649 5.090 4.470 -0.048 0.000 0.294 29 S C -2.344 172.215 174.600 -0.069 0.000 1.094 29 S CA -1.121 57.095 58.200 0.028 0.000 0.931 29 S CB 2.066 65.283 63.200 0.028 0.000 1.093 29 S HN 0.442 nan 8.310 nan 0.000 0.488 30 P HA 0.479 nan 4.420 nan 0.000 0.293 30 P C -0.945 176.156 177.300 -0.331 0.000 1.304 30 P CA -0.423 62.305 63.100 -0.620 0.000 0.767 30 P CB 0.491 31.655 31.700 -0.893 0.000 1.247 31 V N -4.390 115.323 119.914 -0.335 0.000 3.130 31 V HA 0.538 4.629 4.120 -0.048 0.000 0.310 31 V C -0.730 175.282 176.094 -0.137 0.000 1.158 31 V CA -1.125 61.039 62.300 -0.227 0.000 1.029 31 V CB 1.452 33.049 31.823 -0.376 0.000 1.057 31 V HN 0.401 nan 8.190 nan 0.000 0.436 32 D N 1.258 121.582 120.400 -0.128 0.000 2.351 32 D HA 0.381 4.992 4.640 -0.048 0.000 0.251 32 D C -0.285 175.913 176.300 -0.170 0.000 1.137 32 D CA 0.039 53.973 54.000 -0.109 0.000 0.879 32 D CB 0.719 41.462 40.800 -0.094 0.000 1.181 32 D HN 0.633 nan 8.370 nan 0.000 0.448 33 I N 3.338 123.786 120.570 -0.203 0.000 2.291 33 I HA 0.134 4.275 4.170 -0.048 0.000 0.290 33 I C -0.031 175.885 176.117 -0.335 0.000 1.050 33 I CA -0.527 60.556 61.300 -0.362 0.000 1.245 33 I CB 0.985 38.624 38.000 -0.602 0.000 1.405 33 I HN 0.390 nan 8.210 nan 0.000 0.478 34 D N 4.266 124.523 120.400 -0.238 0.000 2.365 34 D HA 0.056 4.667 4.640 -0.048 0.000 0.237 34 D C 1.504 177.707 176.300 -0.163 0.000 1.190 34 D CA -0.122 53.792 54.000 -0.142 0.000 0.867 34 D CB 1.033 41.793 40.800 -0.066 0.000 1.050 34 D HN 0.647 nan 8.370 nan 0.000 0.491 35 T N 0.499 114.943 114.554 -0.183 0.000 2.995 35 T HA -0.148 4.173 4.350 -0.048 0.000 0.269 35 T C 1.388 175.994 174.700 -0.156 0.000 1.091 35 T CA 1.054 63.058 62.100 -0.160 0.000 1.128 35 T CB -0.298 68.506 68.868 -0.106 0.000 0.891 35 T HN 0.482 nan 8.240 nan 0.000 0.492 36 H N 0.459 119.545 119.070 0.026 0.000 2.470 36 H HA 0.165 4.692 4.556 -0.048 0.000 0.289 36 H C 2.258 177.596 175.328 0.016 0.000 1.033 36 H CA 1.503 57.568 56.048 0.028 0.000 1.331 36 H CB 0.061 29.832 29.762 0.015 0.000 1.414 36 H HN 0.330 nan 8.280 nan 0.000 0.545 37 T N 0.057 114.666 114.554 0.091 0.000 3.067 37 T HA 0.218 4.539 4.350 -0.048 0.000 0.257 37 T C 1.045 175.762 174.700 0.028 0.000 1.105 37 T CA 0.391 62.519 62.100 0.047 0.000 1.104 37 T CB -0.127 68.752 68.868 0.019 0.000 0.925 37 T HN 0.362 nan 8.240 nan 0.000 0.498 38 A N 1.927 124.759 122.820 0.019 0.000 2.498 38 A HA 0.351 4.642 4.320 -0.048 0.000 0.239 38 A C 0.300 177.916 177.584 0.053 0.000 1.068 38 A CA 0.066 52.132 52.037 0.050 0.000 0.766 38 A CB 0.118 19.187 19.000 0.114 0.000 1.003 38 A HN 0.319 nan 8.150 nan 0.000 0.497 39 K N 1.706 122.136 120.400 0.051 0.000 2.206 39 K HA 0.338 4.629 4.320 -0.048 0.000 0.264 39 K C -1.051 175.563 176.600 0.023 0.000 0.967 39 K CA -0.617 55.692 56.287 0.037 0.000 0.844 39 K CB 0.780 33.295 32.500 0.025 0.000 1.099 39 K HN 0.677 nan 8.250 nan 0.000 0.441 40 Y N 3.231 123.461 120.300 -0.117 0.000 2.620 40 Y HA 0.013 4.534 4.550 -0.049 0.000 0.330 40 Y C -0.468 175.374 175.900 -0.096 0.000 1.186 40 Y CA 0.149 58.149 58.100 -0.166 0.000 1.467 40 Y CB 0.560 38.921 38.460 -0.165 0.000 1.262 40 Y HN 0.535 nan 8.280 nan 0.000 0.550 41 D N 8.914 128.946 120.400 -0.614 0.000 2.460 41 D HA 0.270 4.881 4.640 -0.048 0.000 0.232 41 D C -2.104 173.731 176.300 -0.774 0.000 1.079 41 D CA -2.432 51.247 54.000 -0.535 0.000 0.864 41 D CB 1.538 42.195 40.800 -0.238 0.000 1.048 41 D HN 0.395 nan 8.370 nan 0.000 0.523 42 P HA -0.066 nan 4.420 nan 0.000 0.237 42 P C 0.980 178.142 177.300 -0.230 0.000 1.178 42 P CA 0.420 63.198 63.100 -0.537 0.000 0.766 42 P CB 0.256 31.786 31.700 -0.284 0.000 0.876 43 S N -0.974 114.607 115.700 -0.198 0.000 2.501 43 S HA 0.039 4.480 4.470 -0.048 0.000 0.220 43 S C 0.987 175.546 174.600 -0.068 0.000 0.997 43 S CA -0.235 57.906 58.200 -0.099 0.000 0.919 43 S CB -1.128 62.027 63.200 -0.074 0.000 0.778 43 S HN 0.022 nan 8.310 nan 0.000 0.523 44 L N 2.227 123.399 121.223 -0.085 0.000 2.514 44 L HA 0.160 4.471 4.340 -0.048 0.000 0.280 44 L C 0.349 177.229 176.870 0.018 0.000 1.223 44 L CA -0.018 54.819 54.840 -0.005 0.000 0.864 44 L CB 0.300 42.370 42.059 0.018 0.000 1.118 44 L HN 0.190 nan 8.230 nan 0.000 0.494 45 K N 3.458 123.883 120.400 0.041 0.000 2.109 45 K HA 0.394 4.685 4.320 -0.048 0.000 0.243 45 K C -2.322 174.317 176.600 0.065 0.000 1.006 45 K CA -1.553 54.754 56.287 0.034 0.000 0.917 45 K CB 0.102 32.609 32.500 0.012 0.000 1.081 45 K HN 0.278 nan 8.250 nan 0.000 0.468 46 P HA -0.047 nan 4.420 nan 0.000 0.266 46 P C -0.940 176.381 177.300 0.034 0.000 1.195 46 P CA -0.297 62.837 63.100 0.056 0.000 0.768 46 P CB 0.365 32.077 31.700 0.020 0.000 0.838 47 L N 3.002 124.254 121.223 0.049 0.000 2.416 47 L HA 0.271 4.582 4.340 -0.048 0.000 0.272 47 L C 0.281 177.089 176.870 -0.103 0.000 1.161 47 L CA 0.692 55.486 54.840 -0.077 0.000 0.845 47 L CB 0.345 42.325 42.059 -0.131 0.000 1.119 47 L HN 0.242 nan 8.230 nan 0.000 0.464 48 S N 4.334 119.946 115.700 -0.147 0.000 2.669 48 S HA 0.584 5.025 4.470 -0.048 0.000 0.315 48 S C -0.997 173.472 174.600 -0.219 0.000 1.106 48 S CA -0.693 57.418 58.200 -0.148 0.000 1.107 48 S CB 0.585 63.718 63.200 -0.111 0.000 0.990 48 S HN 0.383 nan 8.310 nan 0.000 0.471 49 V N 5.177 124.927 119.914 -0.273 0.000 2.328 49 V HA 0.455 4.546 4.120 -0.048 0.000 0.278 49 V C -0.094 175.759 176.094 -0.402 0.000 1.021 49 V CA -0.521 61.507 62.300 -0.453 0.000 0.838 49 V CB 1.289 32.763 31.823 -0.581 0.000 0.999 49 V HN 0.871 nan 8.190 nan 0.000 0.447 50 S N 5.079 120.604 115.700 -0.292 0.000 2.426 50 S HA 0.441 4.882 4.470 -0.048 0.000 0.236 50 S C -0.249 174.406 174.600 0.091 0.000 1.368 50 S CA -0.379 57.760 58.200 -0.101 0.000 1.154 50 S CB 0.155 63.328 63.200 -0.045 0.000 1.037 50 S HN 0.652 nan 8.310 nan 0.000 0.481 51 Y N 0.676 120.957 120.300 -0.032 0.000 2.507 51 Y HA 0.174 4.696 4.550 -0.046 0.000 0.254 51 Y C 1.644 177.540 175.900 -0.008 0.000 1.171 51 Y CA -1.458 56.626 58.100 -0.027 0.000 1.238 51 Y CB -0.457 37.981 38.460 -0.036 0.000 1.148 51 Y HN 0.484 nan 8.280 nan 0.000 0.525 52 D N 0.385 120.860 120.400 0.125 0.000 2.190 52 D HA -0.184 4.427 4.640 -0.048 0.000 0.200 52 D C 1.349 177.692 176.300 0.071 0.000 0.992 52 D CA 1.600 55.645 54.000 0.074 0.000 0.854 52 D CB 0.265 41.089 40.800 0.039 0.000 0.936 52 D HN 0.310 nan 8.370 nan 0.000 0.462 53 Q N -0.507 119.341 119.800 0.079 0.000 2.188 53 Q HA 0.355 4.666 4.340 -0.048 0.000 0.212 53 Q C -0.309 175.748 176.000 0.095 0.000 0.846 53 Q CA -0.400 55.446 55.803 0.072 0.000 0.989 53 Q CB 1.044 29.815 28.738 0.056 0.000 1.114 53 Q HN 0.234 nan 8.270 nan 0.000 0.488 54 A N 0.954 123.841 122.820 0.112 0.000 2.540 54 A HA 0.136 4.427 4.320 -0.048 0.000 0.239 54 A C 0.103 177.836 177.584 0.247 0.000 1.061 54 A CA 0.597 52.727 52.037 0.155 0.000 0.758 54 A CB 0.281 19.327 19.000 0.077 0.000 0.991 54 A HN 0.112 nan 8.150 nan 0.000 0.502 55 T N 2.631 117.388 114.554 0.337 0.000 3.064 55 T HA 0.414 4.735 4.350 -0.048 0.000 0.367 55 T C 0.234 175.028 174.700 0.157 0.000 1.202 55 T CA -0.001 62.227 62.100 0.213 0.000 1.133 55 T CB 0.263 69.212 68.868 0.135 0.000 1.074 55 T HN 0.950 nan 8.240 nan 0.000 0.519 56 S N 3.008 118.687 115.700 -0.035 0.000 2.592 56 S HA 0.512 4.953 4.470 -0.048 0.000 0.271 56 S C 0.847 175.312 174.600 -0.225 0.000 1.326 56 S CA -0.758 57.141 58.200 -0.502 0.000 1.024 56 S CB 0.904 63.846 63.200 -0.429 0.000 0.921 56 S HN 0.567 nan 8.310 nan 0.000 0.527 57 L N 0.516 121.596 121.223 -0.239 0.000 2.641 57 L HA 0.499 4.810 4.340 -0.048 0.000 0.207 57 L C 1.142 177.984 176.870 -0.045 0.000 1.049 57 L CA -0.008 54.773 54.840 -0.099 0.000 0.866 57 L CB 0.234 42.252 42.059 -0.069 0.000 1.264 57 L HN 0.746 nan 8.230 nan 0.000 0.483 58 R N -0.213 120.254 120.500 -0.056 0.000 2.690 58 R HA 0.516 4.827 4.340 -0.048 0.000 0.269 58 R C -2.097 174.149 176.300 -0.091 0.000 1.037 58 R CA -0.555 55.531 56.100 -0.022 0.000 0.877 58 R CB 2.610 32.883 30.300 -0.046 0.000 1.255 58 R HN -0.018 nan 8.270 nan 0.000 0.467 59 I N 3.572 124.067 120.570 -0.125 0.000 2.509 59 I HA 0.494 4.635 4.170 -0.048 0.000 0.293 59 I C -1.760 174.271 176.117 -0.143 0.000 1.020 59 I CA -1.106 60.046 61.300 -0.246 0.000 1.088 59 I CB 1.766 39.438 38.000 -0.548 0.000 1.267 59 I HN 0.565 nan 8.210 nan 0.000 0.430 60 L N 7.957 129.130 121.223 -0.084 0.000 2.436 60 L HA 0.510 4.821 4.340 -0.048 0.000 0.268 60 L C -1.114 175.768 176.870 0.020 0.000 0.974 60 L CA -0.323 54.493 54.840 -0.040 0.000 0.826 60 L CB 1.727 43.765 42.059 -0.035 0.000 1.291 60 L HN 0.578 nan 8.230 nan 0.000 0.406 61 N N 2.824 121.531 118.700 0.011 0.000 2.415 61 N HA 0.114 4.825 4.740 -0.048 0.000 0.246 61 N C -0.076 175.441 175.510 0.011 0.000 1.078 61 N CA -0.091 52.987 53.050 0.046 0.000 0.942 61 N CB 0.590 39.088 38.487 0.019 0.000 1.140 61 N HN 0.771 nan 8.380 nan 0.000 0.501 62 N N 3.019 121.729 118.700 0.017 0.000 2.268 62 N HA 0.152 4.863 4.740 -0.048 0.000 0.204 62 N C 1.066 176.479 175.510 -0.160 0.000 1.124 62 N CA 0.311 53.344 53.050 -0.028 0.000 0.838 62 N CB 0.126 38.630 38.487 0.027 0.000 0.994 62 N HN 0.617 nan 8.380 nan 0.000 0.489 63 G N -0.320 108.386 108.800 -0.157 0.000 2.217 63 G HA2 -0.310 3.621 3.960 -0.048 0.000 0.246 63 G HA3 -0.310 3.621 3.960 -0.048 0.000 0.246 63 G C 0.695 175.388 174.900 -0.345 0.000 0.990 63 G CA 0.553 45.466 45.100 -0.311 0.000 0.627 63 G HN 0.530 nan 8.290 nan 0.000 0.522 64 H N -0.441 118.709 119.070 0.133 0.000 2.657 64 H HA 0.672 5.237 4.556 0.014 0.000 0.262 64 H C 1.346 176.785 175.328 0.185 0.000 0.965 64 H CA 1.441 57.632 56.048 0.238 0.000 1.184 64 H CB 0.759 30.623 29.762 0.170 0.000 1.443 64 H HN 1.088 nan 8.280 nan 0.000 0.462 65 A N 0.658 123.584 122.820 0.176 0.000 2.588 65 A HA 0.513 4.804 4.320 -0.048 0.000 0.309 65 A C -1.748 175.933 177.584 0.161 0.000 1.173 65 A CA -0.687 51.396 52.037 0.076 0.000 0.631 65 A CB 0.384 19.329 19.000 -0.092 0.000 1.364 65 A HN 0.100 nan 8.150 nan 0.000 0.526 66 F N -0.041 119.996 119.950 0.145 0.000 2.508 66 F HA 0.747 5.233 4.527 -0.070 0.000 0.325 66 F C -0.536 175.273 175.800 0.016 0.000 1.090 66 F CA -0.850 57.162 58.000 0.019 0.000 0.945 66 F CB 1.353 40.308 39.000 -0.075 0.000 1.156 66 F HN 0.474 nan 8.300 nan 0.000 0.463 67 N N 2.035 120.779 118.700 0.073 0.000 2.372 67 N HA 0.505 5.216 4.740 -0.048 0.000 0.291 67 N C -1.553 173.865 175.510 -0.154 0.000 1.024 67 N CA -0.963 52.059 53.050 -0.046 0.000 0.873 67 N CB 2.560 41.022 38.487 -0.041 0.000 1.206 67 N HN 0.425 nan 8.380 nan 0.000 0.486 68 V N 2.549 122.211 119.914 -0.420 0.000 2.385 68 V HA 0.137 4.228 4.120 -0.048 0.000 0.269 68 V C 0.102 175.954 176.094 -0.403 0.000 1.043 68 V CA -0.300 61.639 62.300 -0.602 0.000 0.906 68 V CB 0.565 31.697 31.823 -1.152 0.000 0.995 68 V HN 0.648 nan 8.190 nan 0.000 0.467 69 E N 4.122 124.142 120.200 -0.299 0.000 2.231 69 E HA 0.594 4.915 4.350 -0.048 0.000 0.277 69 E C -1.254 175.155 176.600 -0.318 0.000 0.999 69 E CA -0.346 55.962 56.400 -0.153 0.000 0.827 69 E CB 1.626 31.266 29.700 -0.100 0.000 1.101 69 E HN 0.497 nan 8.360 nan 0.000 0.393 70 F N 0.561 120.505 119.950 -0.010 0.000 2.579 70 F HA 0.166 4.665 4.527 -0.048 0.000 0.324 70 F C 0.280 176.105 175.800 0.043 0.000 1.058 70 F CA -1.075 56.940 58.000 0.025 0.000 0.944 70 F CB 1.288 40.296 39.000 0.014 0.000 1.245 70 F HN 0.301 nan 8.300 nan 0.000 0.477 71 D N 1.637 122.166 120.400 0.215 0.000 2.346 71 D HA 0.067 4.678 4.640 -0.048 0.000 0.260 71 D C -0.083 176.337 176.300 0.201 0.000 1.252 71 D CA -0.041 54.058 54.000 0.166 0.000 0.895 71 D CB 0.379 41.252 40.800 0.121 0.000 1.097 71 D HN 0.520 nan 8.370 nan 0.000 0.489 72 D N 0.981 121.515 120.400 0.223 0.000 2.559 72 D HA -0.039 4.572 4.640 -0.048 0.000 0.234 72 D C 0.771 177.242 176.300 0.286 0.000 1.226 72 D CA -0.239 53.923 54.000 0.270 0.000 0.830 72 D CB -0.352 40.724 40.800 0.461 0.000 1.028 72 D HN 0.181 nan 8.370 nan 0.000 0.492 73 S N -1.225 114.592 115.700 0.194 0.000 2.593 73 S HA 0.075 4.516 4.470 -0.048 0.000 0.217 73 S C 0.670 175.351 174.600 0.135 0.000 0.966 73 S CA -0.093 58.210 58.200 0.172 0.000 0.914 73 S CB 0.001 63.272 63.200 0.118 0.000 0.776 73 S HN 0.276 nan 8.310 nan 0.000 0.523 74 Q N -0.015 119.848 119.800 0.106 0.000 2.511 74 Q HA 0.320 4.631 4.340 -0.048 0.000 0.289 74 Q C -1.877 174.140 176.000 0.028 0.000 1.021 74 Q CA -0.905 54.936 55.803 0.063 0.000 0.785 74 Q CB 1.100 29.871 28.738 0.054 0.000 1.472 74 Q HN 0.064 nan 8.270 nan 0.000 0.411 75 D N 1.813 122.213 120.400 -0.000 0.000 2.498 75 D HA 0.065 4.676 4.640 -0.048 0.000 0.229 75 D C 0.263 176.564 176.300 0.002 0.000 1.188 75 D CA 0.499 54.482 54.000 -0.029 0.000 1.028 75 D CB 0.509 41.282 40.800 -0.045 0.000 1.087 75 D HN 0.295 nan 8.370 nan 0.000 0.510 76 K N 0.317 120.729 120.400 0.019 0.000 2.244 76 K HA 0.202 4.493 4.320 -0.048 0.000 0.200 76 K C 0.563 177.196 176.600 0.055 0.000 1.052 76 K CA 0.284 56.597 56.287 0.044 0.000 0.980 76 K CB 0.788 33.330 32.500 0.070 0.000 0.838 76 K HN 0.163 nan 8.250 nan 0.000 0.481 77 A N 1.816 124.662 122.820 0.044 0.000 2.457 77 A HA 0.485 4.776 4.320 -0.048 0.000 0.283 77 A C -0.667 177.002 177.584 0.141 0.000 1.166 77 A CA -0.680 51.413 52.037 0.094 0.000 0.740 77 A CB 0.861 19.786 19.000 -0.124 0.000 1.181 77 A HN 0.003 nan 8.150 nan 0.000 0.446 78 V N 0.344 120.370 119.914 0.186 0.000 3.078 78 V HA 0.906 4.997 4.120 -0.048 0.000 0.311 78 V C -1.202 174.911 176.094 0.031 0.000 1.138 78 V CA -1.020 61.342 62.300 0.104 0.000 1.007 78 V CB 1.750 33.570 31.823 -0.005 0.000 1.045 78 V HN 0.942 nan 8.190 nan 0.000 0.432 79 L N 2.839 124.012 121.223 -0.084 0.000 2.322 79 L HA 0.845 5.156 4.340 -0.048 0.000 0.281 79 L C -0.237 176.527 176.870 -0.177 0.000 1.014 79 L CA 0.152 54.827 54.840 -0.275 0.000 0.815 79 L CB 1.337 42.982 42.059 -0.691 0.000 1.247 79 L HN 0.986 nan 8.230 nan 0.000 0.421 80 K N 2.803 123.097 120.400 -0.177 0.000 2.499 80 K HA 0.863 5.154 4.320 -0.048 0.000 0.277 80 K C -0.344 176.175 176.600 -0.136 0.000 1.025 80 K CA -0.687 55.535 56.287 -0.109 0.000 0.900 80 K CB 1.501 33.961 32.500 -0.067 0.000 1.494 80 K HN 0.874 nan 8.250 nan 0.000 0.442 81 G N -0.094 108.652 108.800 -0.091 0.000 2.642 81 G HA2 0.111 4.042 3.960 -0.048 0.000 0.231 81 G HA3 0.111 4.042 3.960 -0.048 0.000 0.231 81 G C 0.499 175.340 174.900 -0.100 0.000 1.338 81 G CA 0.051 45.105 45.100 -0.076 0.000 0.883 81 G HN 1.390 nan 8.290 nan 0.000 0.570 82 G N -0.804 107.972 108.800 -0.039 0.000 2.583 82 G HA2 -0.066 3.865 3.960 -0.048 0.000 0.292 82 G HA3 -0.066 3.865 3.960 -0.048 0.000 0.292 82 G C -0.319 174.589 174.900 0.013 0.000 1.203 82 G CA 1.685 46.794 45.100 0.014 0.000 0.987 82 G HN 1.560 nan 8.290 nan 0.000 0.554 83 P HA 0.197 nan 4.420 nan 0.000 0.241 83 P C 0.755 178.026 177.300 -0.048 0.000 1.191 83 P CA 0.525 63.620 63.100 -0.007 0.000 0.771 83 P CB 0.016 31.717 31.700 0.002 0.000 0.929 84 L N 0.572 121.737 121.223 -0.096 0.000 2.350 84 L HA 0.335 4.646 4.340 -0.048 0.000 0.275 84 L C 0.291 177.175 176.870 0.023 0.000 1.099 84 L CA -0.477 54.319 54.840 -0.073 0.000 0.808 84 L CB 0.422 42.365 42.059 -0.193 0.000 1.149 84 L HN -0.270 nan 8.230 nan 0.000 0.442 85 D N 2.306 122.762 120.400 0.094 0.000 2.280 85 D HA 0.555 5.165 4.640 -0.048 0.000 0.236 85 D C 0.509 176.860 176.300 0.085 0.000 1.082 85 D CA 0.524 54.563 54.000 0.065 0.000 0.834 85 D CB 1.802 42.627 40.800 0.041 0.000 1.100 85 D HN 0.767 nan 8.370 nan 0.000 0.486 86 G N 2.171 110.986 108.800 0.025 0.000 2.615 86 G HA2 -0.155 3.776 3.960 -0.048 0.000 0.218 86 G HA3 -0.155 3.776 3.960 -0.048 0.000 0.218 86 G C -0.548 174.362 174.900 0.016 0.000 1.339 86 G CA -0.668 44.414 45.100 -0.029 0.000 0.884 86 G HN 0.501 nan 8.290 nan 0.000 0.559 87 T N 0.645 115.148 114.554 -0.085 0.000 2.807 87 T HA 0.639 4.960 4.350 -0.048 0.000 0.279 87 T C -1.295 173.295 174.700 -0.184 0.000 0.993 87 T CA -0.080 61.978 62.100 -0.070 0.000 0.970 87 T CB 1.328 70.125 68.868 -0.118 0.000 0.950 87 T HN 0.530 nan 8.240 nan 0.000 0.441 88 Y N 1.545 121.731 120.300 -0.191 0.000 2.350 88 Y HA 0.529 5.049 4.550 -0.050 0.000 0.338 88 Y C 0.481 176.258 175.900 -0.205 0.000 0.961 88 Y CA -1.114 56.866 58.100 -0.200 0.000 1.100 88 Y CB 1.408 39.777 38.460 -0.151 0.000 1.179 88 Y HN 0.395 nan 8.280 nan 0.000 0.454 89 R N 3.007 123.319 120.500 -0.313 0.000 2.312 89 R HA 0.455 4.766 4.340 -0.048 0.000 0.311 89 R C -1.018 175.177 176.300 -0.175 0.000 1.004 89 R CA -1.042 54.847 56.100 -0.352 0.000 0.902 89 R CB 0.777 30.597 30.300 -0.799 0.000 1.073 89 R HN 0.710 nan 8.270 nan 0.000 0.457 90 L N 5.585 126.778 121.223 -0.051 0.000 2.462 90 L HA 0.080 4.391 4.340 -0.048 0.000 0.272 90 L C 0.447 177.256 176.870 -0.102 0.000 1.166 90 L CA 0.903 55.574 54.840 -0.280 0.000 0.880 90 L CB 0.663 42.398 42.059 -0.540 0.000 1.142 90 L HN 0.855 nan 8.230 nan 0.000 0.473 91 I N 2.405 122.984 120.570 0.014 0.000 3.718 91 I HA 0.175 4.316 4.170 -0.048 0.000 0.297 91 I C -0.327 175.897 176.117 0.179 0.000 1.220 91 I CA 0.011 61.422 61.300 0.184 0.000 1.381 91 I CB 0.293 38.464 38.000 0.285 0.000 1.238 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.395 120.262 119.800 0.112 0.000 2.578 92 Q HA 0.391 4.702 4.340 -0.048 0.000 0.284 92 Q C -1.238 174.857 176.000 0.159 0.000 0.960 92 Q CA -0.811 55.091 55.803 0.166 0.000 0.809 92 Q CB 1.356 30.131 28.738 0.063 0.000 1.462 92 Q HN 0.149 nan 8.270 nan 0.000 0.392 93 F N -1.125 118.915 119.950 0.150 0.000 2.593 93 F HA 0.936 5.438 4.527 -0.042 0.000 0.320 93 F C -0.705 175.069 175.800 -0.044 0.000 1.060 93 F CA -0.610 57.372 58.000 -0.030 0.000 0.940 93 F CB 1.918 40.860 39.000 -0.098 0.000 1.268 93 F HN 0.880 nan 8.300 nan 0.000 0.475 94 H N -0.750 118.349 119.070 0.048 0.000 2.918 94 H HA 0.608 5.138 4.556 -0.043 0.000 0.303 94 H C -2.293 172.805 175.328 -0.384 0.000 1.380 94 H CA -1.191 54.737 56.048 -0.200 0.000 1.134 94 H CB 1.553 31.212 29.762 -0.172 0.000 1.842 94 H HN 0.654 nan 8.280 nan 0.000 0.533 95 F N -0.161 119.700 119.950 -0.149 0.000 2.611 95 F HA 0.496 4.989 4.527 -0.056 0.000 0.324 95 F C 0.225 176.037 175.800 0.020 0.000 1.061 95 F CA -0.686 57.321 58.000 0.011 0.000 0.954 95 F CB 1.825 40.894 39.000 0.115 0.000 1.301 95 F HN 0.406 nan 8.300 nan 0.000 0.482 96 H N -0.025 119.343 119.070 0.497 0.000 2.538 96 H HA 0.426 4.956 4.556 -0.042 0.000 0.353 96 H C -1.449 174.203 175.328 0.540 0.000 1.109 96 H CA -0.923 55.319 56.048 0.324 0.000 1.192 96 H CB 2.240 32.152 29.762 0.250 0.000 1.555 96 H HN 0.828 nan 8.280 nan 0.000 0.518 97 W N 1.023 122.557 121.300 0.389 0.000 2.988 97 W HA 0.644 5.264 4.660 -0.066 0.000 0.355 97 W C -0.886 175.836 176.519 0.337 0.000 1.233 97 W CA -1.375 56.167 57.345 0.329 0.000 1.176 97 W CB 0.473 30.157 29.460 0.372 0.000 1.477 97 W HN 0.707 nan 8.180 nan 0.000 0.582 98 G N -0.138 108.951 108.800 0.483 0.000 2.521 98 G HA2 0.416 4.347 3.960 -0.048 0.000 0.323 98 G HA3 0.416 4.347 3.960 -0.048 0.000 0.323 98 G C 0.375 175.504 174.900 0.381 0.000 1.211 98 G CA -0.382 44.947 45.100 0.382 0.000 0.979 98 G HN 0.949 nan 8.290 nan 0.000 0.490 99 S N -1.267 114.612 115.700 0.298 0.000 2.489 99 S HA 0.230 4.671 4.470 -0.048 0.000 0.228 99 S C 0.673 175.378 174.600 0.176 0.000 0.995 99 S CA 0.218 58.555 58.200 0.228 0.000 0.934 99 S CB -0.331 62.983 63.200 0.189 0.000 0.771 99 S HN 0.331 nan 8.310 nan 0.000 0.522 100 L N 0.458 121.778 121.223 0.162 0.000 2.415 100 L HA 0.484 4.795 4.340 -0.048 0.000 0.256 100 L C -0.225 176.698 176.870 0.089 0.000 1.010 100 L CA -0.891 54.013 54.840 0.107 0.000 0.826 100 L CB 1.653 43.765 42.059 0.089 0.000 1.405 100 L HN -0.202 nan 8.230 nan 0.000 0.410 101 D N 1.212 121.644 120.400 0.054 0.000 2.264 101 D HA -0.064 4.547 4.640 -0.048 0.000 0.208 101 D C 1.737 178.045 176.300 0.013 0.000 0.966 101 D CA 1.190 55.213 54.000 0.038 0.000 0.864 101 D CB 0.149 40.960 40.800 0.018 0.000 0.933 101 D HN 0.814 nan 8.370 nan 0.000 0.499 102 G N -0.007 108.794 108.800 0.002 0.000 2.848 102 G HA2 -0.039 3.892 3.960 -0.048 0.000 0.208 102 G HA3 -0.039 3.892 3.960 -0.048 0.000 0.208 102 G C 0.472 175.327 174.900 -0.075 0.000 1.152 102 G CA 0.041 45.118 45.100 -0.039 0.000 0.789 102 G HN 0.352 nan 8.290 nan 0.000 0.531 103 Q N -3.341 116.416 119.800 -0.072 0.000 2.534 103 Q HA 0.587 4.898 4.340 -0.048 0.000 0.290 103 Q C 0.068 175.930 176.000 -0.229 0.000 0.991 103 Q CA -0.485 55.182 55.803 -0.227 0.000 0.783 103 Q CB 1.470 30.121 28.738 -0.145 0.000 1.470 103 Q HN 0.389 nan 8.270 nan 0.000 0.406 104 G N 0.525 108.938 108.800 -0.646 0.000 3.110 104 G HA2 -0.165 3.766 3.960 -0.048 0.000 0.205 104 G HA3 -0.165 3.766 3.960 -0.048 0.000 0.205 104 G C 0.076 174.821 174.900 -0.259 0.000 1.019 104 G CA 0.092 44.953 45.100 -0.399 0.000 0.826 104 G HN 1.123 nan 8.290 nan 0.000 0.481 105 S N 0.422 116.018 115.700 -0.173 0.000 2.593 105 S HA 0.589 5.030 4.470 -0.048 0.000 0.269 105 S C 0.853 175.451 174.600 -0.003 0.000 1.334 105 S CA 0.609 58.870 58.200 0.101 0.000 1.015 105 S CB 2.023 65.436 63.200 0.356 0.000 0.912 105 S HN 0.352 nan 8.310 nan 0.000 0.541 106 E N 0.719 121.018 120.200 0.165 0.000 2.065 106 E HA 0.035 4.356 4.350 -0.048 0.000 0.191 106 E C -0.084 176.510 176.600 -0.010 0.000 0.960 106 E CA 0.424 56.876 56.400 0.087 0.000 0.824 106 E CB -0.255 29.441 29.700 -0.007 0.000 0.793 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.829 120.004 119.070 0.175 0.000 2.771 107 H HA 0.095 4.622 4.556 -0.049 0.000 0.364 107 H C 0.155 175.628 175.328 0.241 0.000 1.133 107 H CA 0.588 56.751 56.048 0.192 0.000 1.423 107 H CB 0.758 30.681 29.762 0.268 0.000 1.425 107 H HN 0.055 nan 8.280 nan 0.000 0.606 108 T N -1.166 113.501 114.554 0.189 0.000 2.916 108 T HA 0.612 4.933 4.350 -0.048 0.000 0.292 108 T C -0.829 173.845 174.700 -0.043 0.000 1.055 108 T CA -1.040 61.072 62.100 0.021 0.000 1.009 108 T CB 1.283 70.118 68.868 -0.054 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.413 122.246 119.914 -0.135 0.000 2.349 109 V HA 0.339 4.430 4.120 -0.048 0.000 0.284 109 V C -0.535 175.475 176.094 -0.140 0.000 1.014 109 V CA -0.673 61.525 62.300 -0.171 0.000 0.826 109 V CB 0.698 32.453 31.823 -0.112 0.000 1.009 109 V HN 1.112 nan 8.190 nan 0.000 0.431 110 D N 4.892 125.211 120.400 -0.134 0.000 2.701 110 D HA -0.186 4.425 4.640 -0.048 0.000 0.235 110 D C 1.061 177.314 176.300 -0.078 0.000 1.155 110 D CA 0.946 54.901 54.000 -0.076 0.000 0.649 110 D CB -0.452 40.330 40.800 -0.029 0.000 1.050 110 D HN 0.823 nan 8.370 nan 0.000 0.425 111 K N -2.791 117.554 120.400 -0.092 0.000 3.547 111 K HA -0.261 4.030 4.320 -0.048 0.000 0.309 111 K C 0.587 177.113 176.600 -0.123 0.000 1.324 111 K CA 1.308 57.542 56.287 -0.088 0.000 0.988 111 K CB -1.378 31.084 32.500 -0.064 0.000 1.261 111 K HN 0.598 nan 8.250 nan 0.000 0.444 112 K N 2.462 122.763 120.400 -0.166 0.000 2.368 112 K HA 0.109 4.400 4.320 -0.048 0.000 0.282 112 K C -0.450 175.969 176.600 -0.303 0.000 1.035 112 K CA 0.203 56.335 56.287 -0.258 0.000 0.973 112 K CB 0.481 32.771 32.500 -0.349 0.000 0.957 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.621 123.839 120.400 -0.303 0.000 2.185 113 K HA 0.185 4.476 4.320 -0.048 0.000 0.269 113 K C -0.905 175.501 176.600 -0.322 0.000 0.987 113 K CA -0.584 55.538 56.287 -0.274 0.000 0.865 113 K CB 0.918 33.241 32.500 -0.295 0.000 1.090 113 K HN 0.395 nan 8.250 nan 0.000 0.450 114 Y N 0.089 120.280 120.300 -0.181 0.000 2.392 114 Y HA 0.160 4.680 4.550 -0.049 0.000 0.323 114 Y C 1.483 177.366 175.900 -0.028 0.000 1.291 114 Y CA -0.190 57.860 58.100 -0.082 0.000 1.345 114 Y CB 1.039 39.496 38.460 -0.006 0.000 1.320 114 Y HN 0.735 nan 8.280 nan 0.000 0.518 115 A N 0.972 123.916 122.820 0.206 0.000 2.015 115 A HA 0.332 4.623 4.320 -0.048 0.000 0.219 115 A C 0.792 178.517 177.584 0.234 0.000 1.163 115 A CA 1.633 53.761 52.037 0.152 0.000 0.646 115 A CB -0.546 18.526 19.000 0.119 0.000 0.806 115 A HN 0.759 nan 8.150 nan 0.000 0.448 116 A N -1.811 121.199 122.820 0.317 0.000 2.540 116 A HA 0.661 4.952 4.320 -0.048 0.000 0.291 116 A C -1.036 176.808 177.584 0.433 0.000 1.083 116 A CA -0.189 52.104 52.037 0.426 0.000 0.650 116 A CB 0.701 19.999 19.000 0.496 0.000 1.292 116 A HN 0.231 nan 8.150 nan 0.000 0.435 117 E N -0.018 120.451 120.200 0.449 0.000 2.304 117 E HA 0.502 4.823 4.350 -0.048 0.000 0.277 117 E C -2.044 174.650 176.600 0.155 0.000 0.898 117 E CA -0.650 55.917 56.400 0.279 0.000 0.764 117 E CB 1.775 31.614 29.700 0.231 0.000 1.216 117 E HN 0.784 nan 8.360 nan 0.000 0.419 118 L N 4.575 125.814 121.223 0.027 0.000 2.289 118 L HA 0.422 4.733 4.340 -0.048 0.000 0.285 118 L C -1.433 175.348 176.870 -0.149 0.000 1.049 118 L CA -0.053 54.602 54.840 -0.308 0.000 0.804 118 L CB 0.929 42.816 42.059 -0.286 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.618 124.513 119.070 -0.290 0.000 2.638 119 H HA 0.449 4.975 4.556 -0.050 0.000 0.317 119 H C -1.026 174.168 175.328 -0.223 0.000 1.006 119 H CA -0.864 55.071 56.048 -0.188 0.000 1.222 119 H CB 1.320 30.969 29.762 -0.189 0.000 1.419 119 H HN 0.493 nan 8.280 nan 0.000 0.489 120 L N 4.646 125.895 121.223 0.044 0.000 2.255 120 L HA 0.256 4.567 4.340 -0.048 0.000 0.289 120 L C -0.407 176.419 176.870 -0.073 0.000 1.046 120 L CA -0.672 54.169 54.840 0.002 0.000 0.816 120 L CB 1.066 43.176 42.059 0.086 0.000 1.197 120 L HN 0.362 nan 8.230 nan 0.000 0.427 121 V N 2.960 122.789 119.914 -0.141 0.000 2.407 121 V HA 0.369 4.460 4.120 -0.048 0.000 0.278 121 V C -0.482 175.522 176.094 -0.149 0.000 1.037 121 V CA -0.623 61.662 62.300 -0.024 0.000 0.900 121 V CB 0.840 32.753 31.823 0.151 0.000 0.983 121 V HN 0.638 nan 8.190 nan 0.000 0.459 122 H N 3.416 122.574 119.070 0.147 0.000 2.690 122 H HA 0.639 5.167 4.556 -0.046 0.000 0.368 122 H C -0.769 174.775 175.328 0.360 0.000 1.150 122 H CA -0.693 55.462 56.048 0.178 0.000 1.174 122 H CB 1.599 31.412 29.762 0.085 0.000 1.684 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 1.196 122.718 121.300 0.370 0.000 2.689 123 W HA 0.437 5.068 4.660 -0.050 0.000 0.340 123 W C -0.689 175.846 176.519 0.026 0.000 1.060 123 W CA -0.916 56.576 57.345 0.244 0.000 1.218 123 W CB 0.928 30.527 29.460 0.231 0.000 1.410 123 W HN 0.459 nan 8.180 nan 0.000 0.528 124 N N 2.955 121.655 118.700 -0.000 0.000 2.431 124 N HA 0.026 4.736 4.740 -0.048 0.000 0.265 124 N C 0.498 175.893 175.510 -0.192 0.000 1.184 124 N CA 0.448 53.121 53.050 -0.629 0.000 0.943 124 N CB 0.923 39.050 38.487 -0.599 0.000 1.080 124 N HN 0.528 nan 8.380 nan 0.000 0.477 128 Y N 1.735 122.080 120.300 0.075 0.000 2.457 128 Y HA 0.367 4.888 4.550 -0.049 0.000 0.263 128 Y C 1.770 177.708 175.900 0.063 0.000 1.164 128 Y CA 0.507 58.640 58.100 0.054 0.000 1.274 128 Y CB 1.043 39.513 38.460 0.016 0.000 1.097 128 Y HN 0.485 nan 8.280 nan 0.000 0.523 129 G N 0.581 109.549 108.800 0.279 0.000 2.550 129 G HA2 -0.340 3.591 3.960 -0.048 0.000 0.233 129 G HA3 -0.340 3.591 3.960 -0.048 0.000 0.233 129 G C -0.011 174.880 174.900 -0.015 0.000 1.170 129 G CA 0.733 45.949 45.100 0.193 0.000 0.693 129 G HN 0.494 nan 8.290 nan 0.000 0.512 130 D N -1.937 118.251 120.400 -0.354 0.000 2.643 130 D HA 0.547 5.158 4.640 -0.048 0.000 0.283 130 D C 0.565 176.301 176.300 -0.939 0.000 1.242 130 D CA -0.299 53.138 54.000 -0.938 0.000 0.863 130 D CB -0.125 40.417 40.800 -0.431 0.000 1.382 130 D HN 0.256 nan 8.370 nan 0.000 0.444 131 F N 0.766 119.997 119.950 -1.199 0.000 2.134 131 F HA 0.099 4.600 4.527 -0.043 0.000 0.299 131 F C 2.168 177.780 175.800 -0.312 0.000 1.097 131 F CA 2.468 60.044 58.000 -0.706 0.000 1.264 131 F CB -0.333 38.345 39.000 -0.536 0.000 1.001 131 F HN 0.509 nan 8.300 nan 0.000 0.479 132 G N -0.329 108.394 108.800 -0.127 0.000 2.422 132 G HA2 -0.323 3.608 3.960 -0.048 0.000 0.218 132 G HA3 -0.323 3.608 3.960 -0.048 0.000 0.218 132 G C 1.592 176.378 174.900 -0.190 0.000 1.146 132 G CA 1.040 46.073 45.100 -0.111 0.000 0.769 132 G HN 0.312 nan 8.290 nan 0.000 0.547 133 K N 1.031 121.319 120.400 -0.186 0.000 2.103 133 K HA 0.270 4.560 4.320 -0.048 0.000 0.204 133 K C 2.631 179.083 176.600 -0.247 0.000 1.052 133 K CA 1.280 57.468 56.287 -0.166 0.000 0.945 133 K CB -0.530 31.920 32.500 -0.084 0.000 0.722 133 K HN 0.135 nan 8.250 nan 0.000 0.443 134 A N 0.460 123.141 122.820 -0.232 0.000 1.940 134 A HA -0.118 4.173 4.320 -0.048 0.000 0.219 134 A C 1.935 179.321 177.584 -0.330 0.000 1.176 134 A CA 1.865 53.781 52.037 -0.202 0.000 0.631 134 A CB -0.910 18.087 19.000 -0.006 0.000 0.814 134 A HN 0.282 nan 8.150 nan 0.000 0.446 135 V N -2.806 116.856 119.914 -0.420 0.000 3.636 135 V HA 0.032 4.123 4.120 -0.048 0.000 0.279 135 V C 1.132 177.086 176.094 -0.233 0.000 1.263 135 V CA 1.189 63.280 62.300 -0.349 0.000 1.182 135 V CB -0.920 30.656 31.823 -0.412 0.000 0.955 135 V HN 0.595 nan 8.190 nan 0.000 0.443 136 Q N 0.254 119.904 119.800 -0.249 0.000 2.280 136 Q HA 0.266 4.577 4.340 -0.048 0.000 0.201 136 Q C -0.191 175.666 176.000 -0.239 0.000 0.890 136 Q CA 0.018 55.699 55.803 -0.203 0.000 0.947 136 Q CB 0.473 29.104 28.738 -0.178 0.000 1.081 136 Q HN 0.668 nan 8.270 nan 0.000 0.502 137 Q N 0.252 119.869 119.800 -0.304 0.000 2.365 137 Q HA 0.240 4.551 4.340 -0.048 0.000 0.269 137 Q C -2.026 173.887 176.000 -0.145 0.000 1.061 137 Q CA -2.142 53.468 55.803 -0.321 0.000 0.816 137 Q CB 1.365 29.657 28.738 -0.743 0.000 1.325 137 Q HN -0.082 nan 8.270 nan 0.000 0.446 138 P HA -0.091 nan 4.420 nan 0.000 0.226 138 P C 0.004 177.328 177.300 0.040 0.000 1.153 138 P CA 1.033 64.130 63.100 -0.005 0.000 0.777 138 P CB 0.405 32.112 31.700 0.012 0.000 0.794 139 D N -1.295 119.159 120.400 0.090 0.000 2.696 139 D HA 0.148 4.759 4.640 -0.048 0.000 0.269 139 D C 1.480 177.958 176.300 0.295 0.000 1.319 139 D CA -0.538 53.575 54.000 0.189 0.000 0.826 139 D CB -0.791 40.139 40.800 0.215 0.000 1.086 139 D HN -0.003 nan 8.370 nan 0.000 0.481 140 G N 0.203 109.108 108.800 0.174 0.000 2.421 140 G HA2 0.128 4.059 3.960 -0.048 0.000 0.217 140 G HA3 0.128 4.059 3.960 -0.048 0.000 0.217 140 G C 0.633 175.694 174.900 0.269 0.000 1.143 140 G CA 0.326 45.537 45.100 0.185 0.000 0.784 140 G HN 0.299 nan 8.290 nan 0.000 0.541 141 L N -0.446 120.919 121.223 0.237 0.000 2.333 141 L HA 0.760 5.071 4.340 -0.048 0.000 0.263 141 L C -0.652 176.280 176.870 0.103 0.000 1.014 141 L CA -1.178 53.805 54.840 0.237 0.000 0.820 141 L CB 2.483 44.575 42.059 0.055 0.000 1.352 141 L HN 0.029 nan 8.230 nan 0.000 0.421 142 A N 1.638 124.449 122.820 -0.015 0.000 2.359 142 A HA 0.765 5.056 4.320 -0.048 0.000 0.303 142 A C -1.202 176.235 177.584 -0.244 0.000 1.066 142 A CA -0.451 51.361 52.037 -0.374 0.000 0.730 142 A CB 1.680 20.202 19.000 -0.797 0.000 1.211 142 A HN 0.333 nan 8.150 nan 0.000 0.439 143 V N 3.207 122.809 119.914 -0.521 0.000 2.409 143 V HA 0.394 4.485 4.120 -0.048 0.000 0.291 143 V C -0.553 175.340 176.094 -0.335 0.000 1.020 143 V CA -0.524 61.472 62.300 -0.506 0.000 0.848 143 V CB 1.378 32.522 31.823 -1.132 0.000 0.990 143 V HN 0.817 nan 8.190 nan 0.000 0.430 144 L N 5.225 126.416 121.223 -0.054 0.000 2.260 144 L HA 0.780 5.091 4.340 -0.048 0.000 0.289 144 L C 0.584 177.520 176.870 0.111 0.000 1.057 144 L CA 0.429 55.272 54.840 0.006 0.000 0.811 144 L CB 0.698 42.781 42.059 0.040 0.000 1.184 144 L HN 0.712 nan 8.230 nan 0.000 0.429 145 G N 6.397 115.293 108.800 0.161 0.000 2.343 145 G HA2 0.648 4.579 3.960 -0.048 0.000 0.319 145 G HA3 0.648 4.579 3.960 -0.048 0.000 0.319 145 G C -0.940 173.916 174.900 -0.074 0.000 1.126 145 G CA -0.452 44.769 45.100 0.202 0.000 0.889 145 G HN 0.599 nan 8.290 nan 0.000 0.457 146 I N 1.557 122.059 120.570 -0.114 0.000 2.499 146 I HA 0.295 4.436 4.170 -0.048 0.000 0.288 146 I C -0.860 175.149 176.117 -0.180 0.000 1.048 146 I CA -0.664 60.536 61.300 -0.167 0.000 1.062 146 I CB 2.125 40.100 38.000 -0.041 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.814 125.728 119.950 -0.059 0.000 2.418 147 F HA 0.375 4.873 4.527 -0.049 0.000 0.341 147 F C -0.016 175.718 175.800 -0.110 0.000 1.120 147 F CA -0.351 57.521 58.000 -0.212 0.000 1.232 147 F CB 0.567 39.052 39.000 -0.859 0.000 1.175 147 F HN 0.151 nan 8.300 nan 0.000 0.569 148 L N 3.342 124.703 121.223 0.230 0.000 2.313 148 L HA 0.437 4.748 4.340 -0.048 0.000 0.283 148 L C -0.274 176.752 176.870 0.260 0.000 1.013 148 L CA -0.733 54.234 54.840 0.213 0.000 0.816 148 L CB 1.627 43.827 42.059 0.234 0.000 1.236 148 L HN 0.586 nan 8.230 nan 0.000 0.419 149 K N 1.974 122.506 120.400 0.220 0.000 2.267 149 K HA 0.796 5.087 4.320 -0.048 0.000 0.246 149 K C -1.155 175.506 176.600 0.102 0.000 0.954 149 K CA -0.898 55.520 56.287 0.217 0.000 0.824 149 K CB 2.014 34.667 32.500 0.254 0.000 1.167 149 K HN 0.175 nan 8.250 nan 0.000 0.431 150 V N 1.854 121.806 119.914 0.063 0.000 2.461 150 V HA 0.490 4.581 4.120 -0.048 0.000 0.275 150 V C 0.563 176.668 176.094 0.017 0.000 1.047 150 V CA 0.646 62.956 62.300 0.017 0.000 0.955 150 V CB 0.354 32.176 31.823 -0.001 0.000 0.988 150 V HN 1.111 nan 8.190 nan 0.000 0.471 151 G N 3.584 112.388 108.800 0.007 0.000 2.947 151 G HA2 0.273 4.204 3.960 -0.048 0.000 0.115 151 G HA3 0.273 4.204 3.960 -0.048 0.000 0.115 151 G C -0.098 174.802 174.900 0.000 0.000 1.214 151 G CA 0.254 45.359 45.100 0.008 0.000 1.324 151 G HN 0.849 nan 8.290 nan 0.000 0.645 152 S N 0.574 116.278 115.700 0.007 0.000 2.576 152 S HA 0.625 5.066 4.470 -0.048 0.000 0.276 152 S C 0.632 175.232 174.600 0.000 0.000 1.339 152 S CA 0.548 58.750 58.200 0.003 0.000 1.039 152 S CB 1.175 64.380 63.200 0.009 0.000 0.902 152 S HN 1.860 nan 8.310 nan 0.000 0.516 153 A N 1.655 124.472 122.820 -0.004 0.000 2.483 153 A HA 0.386 4.677 4.320 -0.048 0.000 0.238 153 A C 0.347 177.938 177.584 0.012 0.000 1.070 153 A CA -0.293 51.740 52.037 -0.006 0.000 0.770 153 A CB -0.133 18.863 19.000 -0.006 0.000 1.008 153 A HN 0.816 nan 8.150 nan 0.000 0.497 154 K N 2.796 123.208 120.400 0.020 0.000 2.268 154 K HA 0.431 4.722 4.320 -0.048 0.000 0.276 154 K C -2.195 174.444 176.600 0.066 0.000 1.080 154 K CA -2.160 54.156 56.287 0.049 0.000 0.910 154 K CB 0.998 33.540 32.500 0.070 0.000 1.163 154 K HN 0.298 nan 8.250 nan 0.000 0.465 155 P HA -0.089 nan 4.420 nan 0.000 0.218 155 P C 0.824 178.189 177.300 0.110 0.000 1.148 155 P CA 0.993 64.134 63.100 0.068 0.000 0.822 155 P CB 0.310 32.039 31.700 0.048 0.000 0.784 156 G N -0.822 108.051 108.800 0.122 0.000 2.744 156 G HA2 -0.138 3.793 3.960 -0.048 0.000 0.211 156 G HA3 -0.138 3.793 3.960 -0.048 0.000 0.211 156 G C 1.230 176.336 174.900 0.344 0.000 1.143 156 G CA 0.056 45.262 45.100 0.176 0.000 0.788 156 G HN 0.225 nan 8.290 nan 0.000 0.534 157 L N -0.215 121.175 121.223 0.279 0.000 2.446 157 L HA 0.284 4.595 4.340 -0.048 0.000 0.219 157 L C 2.477 179.501 176.870 0.256 0.000 1.116 157 L CA 1.018 56.046 54.840 0.313 0.000 0.844 157 L CB 0.077 42.257 42.059 0.203 0.000 0.970 157 L HN 0.186 nan 8.230 nan 0.000 0.457 158 Q N 0.174 120.095 119.800 0.202 0.000 2.124 158 Q HA -0.211 4.100 4.340 -0.048 0.000 0.202 158 Q C 2.098 178.202 176.000 0.173 0.000 0.977 158 Q CA 1.803 57.690 55.803 0.139 0.000 0.850 158 Q CB -0.047 28.750 28.738 0.098 0.000 0.901 158 Q HN 0.439 nan 8.270 nan 0.000 0.429 159 K N -1.073 119.491 120.400 0.273 0.000 2.147 159 K HA -0.102 4.189 4.320 -0.048 0.000 0.205 159 K C 1.893 178.687 176.600 0.323 0.000 1.049 159 K CA 1.301 57.770 56.287 0.303 0.000 0.936 159 K CB -0.039 32.699 32.500 0.396 0.000 0.722 159 K HN 0.063 nan 8.250 nan 0.000 0.446 160 V N 0.518 120.580 119.914 0.246 0.000 2.307 160 V HA -0.219 3.872 4.120 -0.048 0.000 0.245 160 V C 2.174 178.192 176.094 -0.126 0.000 1.045 160 V CA 1.463 63.742 62.300 -0.034 0.000 1.024 160 V CB -0.318 31.535 31.823 0.050 0.000 0.651 160 V HN 0.078 nan 8.190 nan 0.000 0.449 161 V N 0.388 120.297 119.914 -0.008 0.000 2.332 161 V HA -0.272 3.819 4.120 -0.048 0.000 0.248 161 V C 2.212 178.263 176.094 -0.072 0.000 1.055 161 V CA 2.224 64.496 62.300 -0.046 0.000 1.038 161 V CB -0.712 31.101 31.823 -0.015 0.000 0.651 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.724 119.668 120.400 -0.014 0.000 2.264 162 D HA -0.088 4.523 4.640 -0.048 0.000 0.208 162 D C 1.830 178.114 176.300 -0.027 0.000 0.966 162 D CA 0.923 54.919 54.000 -0.005 0.000 0.864 162 D CB 0.159 40.984 40.800 0.041 0.000 0.933 162 D HN 0.380 nan 8.370 nan 0.000 0.499 163 V N 0.459 120.336 119.914 -0.061 0.000 3.650 163 V HA 0.043 4.134 4.120 -0.048 0.000 0.271 163 V C 2.003 177.977 176.094 -0.200 0.000 1.281 163 V CA 0.235 62.479 62.300 -0.094 0.000 1.120 163 V CB -0.032 31.762 31.823 -0.048 0.000 0.856 163 V HN 0.116 nan 8.190 nan 0.000 0.443 164 L N 0.935 121.998 121.223 -0.266 0.000 2.131 164 L HA -0.139 4.172 4.340 -0.048 0.000 0.210 164 L C 2.373 179.127 176.870 -0.193 0.000 1.092 164 L CA 1.843 56.489 54.840 -0.323 0.000 0.759 164 L CB -0.783 41.054 42.059 -0.370 0.000 0.903 164 L HN 0.515 nan 8.230 nan 0.000 0.435 165 D N -0.649 119.673 120.400 -0.130 0.000 2.265 165 D HA -0.193 4.418 4.640 -0.048 0.000 0.208 165 D C 1.981 178.234 176.300 -0.077 0.000 0.977 165 D CA 1.445 55.393 54.000 -0.085 0.000 0.871 165 D CB -0.373 40.392 40.800 -0.060 0.000 0.925 165 D HN 0.380 nan 8.370 nan 0.000 0.485 166 S N -0.002 115.645 115.700 -0.088 0.000 2.558 166 S HA 0.058 4.499 4.470 -0.048 0.000 0.217 166 S C 1.385 175.936 174.600 -0.081 0.000 0.975 166 S CA -0.214 57.943 58.200 -0.071 0.000 0.912 166 S CB -0.813 62.352 63.200 -0.058 0.000 0.776 166 S HN 0.537 nan 8.310 nan 0.000 0.526 167 I N -2.150 118.353 120.570 -0.112 0.000 3.176 167 I HA 0.520 4.661 4.170 -0.048 0.000 0.339 167 I C 0.960 177.027 176.117 -0.084 0.000 1.505 167 I CA -0.771 60.467 61.300 -0.103 0.000 0.969 167 I CB 0.503 38.419 38.000 -0.140 0.000 1.636 167 I HN -0.059 nan 8.210 nan 0.000 0.523 168 K N 1.658 122.019 120.400 -0.065 0.000 2.057 168 K HA -0.056 4.235 4.320 -0.048 0.000 0.207 168 K C 0.798 177.382 176.600 -0.026 0.000 1.049 168 K CA 1.917 58.175 56.287 -0.047 0.000 0.931 168 K CB 0.089 32.568 32.500 -0.036 0.000 0.714 168 K HN 0.711 nan 8.250 nan 0.000 0.440 169 T N -1.596 112.945 114.554 -0.022 0.000 2.950 169 T HA 0.242 4.563 4.350 -0.048 0.000 0.288 169 T C -0.614 174.077 174.700 -0.015 0.000 1.035 169 T CA -1.101 60.992 62.100 -0.011 0.000 1.028 169 T CB 1.806 70.669 68.868 -0.008 0.000 1.109 169 T HN 0.071 nan 8.240 nan 0.000 0.514 170 K N 0.190 120.582 120.400 -0.014 0.000 2.491 170 K HA 0.305 4.596 4.320 -0.048 0.000 0.279 170 K C 1.382 177.963 176.600 -0.033 0.000 1.026 170 K CA 1.310 57.577 56.287 -0.033 0.000 1.070 170 K CB -0.655 31.811 32.500 -0.057 0.000 0.887 170 K HN 1.120 nan 8.250 nan 0.000 0.481 171 G N 3.217 111.996 108.800 -0.034 0.000 2.213 171 G HA2 -0.242 3.689 3.960 -0.048 0.000 0.236 171 G HA3 -0.242 3.689 3.960 -0.048 0.000 0.236 171 G C -0.272 174.612 174.900 -0.027 0.000 0.991 171 G CA -0.038 45.045 45.100 -0.029 0.000 0.629 171 G HN 0.593 nan 8.290 nan 0.000 0.517 172 K N 1.266 121.648 120.400 -0.029 0.000 2.218 172 K HA 0.557 4.848 4.320 -0.048 0.000 0.276 172 K C 0.377 176.952 176.600 -0.041 0.000 1.022 172 K CA 0.547 56.814 56.287 -0.034 0.000 0.946 172 K CB 1.333 33.811 32.500 -0.037 0.000 1.000 172 K HN 0.543 nan 8.250 nan 0.000 0.468 173 S N 0.064 115.739 115.700 -0.042 0.000 2.627 173 S HA 0.840 5.281 4.470 -0.048 0.000 0.283 173 S C -1.235 173.337 174.600 -0.047 0.000 1.127 173 S CA -0.995 57.175 58.200 -0.050 0.000 0.863 173 S CB 2.156 65.332 63.200 -0.040 0.000 1.121 173 S HN 0.663 nan 8.310 nan 0.000 0.479 174 A N 0.708 123.499 122.820 -0.048 0.000 2.539 174 A HA 0.655 4.946 4.320 -0.048 0.000 0.296 174 A C -0.869 176.726 177.584 0.018 0.000 1.073 174 A CA -0.694 51.332 52.037 -0.019 0.000 0.700 174 A CB 1.235 20.221 19.000 -0.024 0.000 1.296 174 A HN 0.932 nan 8.150 nan 0.000 0.405 175 D N 0.172 120.592 120.400 0.034 0.000 2.525 175 D HA 0.114 4.725 4.640 -0.048 0.000 0.235 175 D C -1.242 175.148 176.300 0.150 0.000 1.137 175 D CA 1.041 55.072 54.000 0.052 0.000 0.868 175 D CB 0.253 41.067 40.800 0.023 0.000 1.180 175 D HN 0.343 nan 8.370 nan 0.000 0.465 176 F N 2.961 122.857 119.950 -0.089 0.000 2.664 176 F HA 0.101 4.606 4.527 -0.038 0.000 0.353 176 F C -0.078 175.676 175.800 -0.077 0.000 1.498 176 F CA -0.493 57.449 58.000 -0.097 0.000 1.109 176 F CB 0.751 39.653 39.000 -0.163 0.000 1.728 176 F HN 0.187 nan 8.300 nan 0.000 0.580 177 T N 0.320 114.774 114.554 -0.168 0.000 2.899 177 T HA 0.294 4.615 4.350 -0.048 0.000 0.284 177 T C 0.665 175.261 174.700 -0.173 0.000 1.004 177 T CA 0.482 62.501 62.100 -0.135 0.000 1.043 177 T CB 0.591 69.416 68.868 -0.071 0.000 1.013 177 T HN 0.615 nan 8.240 nan 0.000 0.518 178 N N -0.232 118.417 118.700 -0.084 0.000 2.741 178 N HA -0.181 4.530 4.740 -0.048 0.000 0.250 178 N C -1.121 174.364 175.510 -0.042 0.000 1.115 178 N CA 0.558 53.577 53.050 -0.052 0.000 0.724 178 N CB -1.778 36.673 38.487 -0.060 0.000 1.090 178 N HN 0.537 nan 8.380 nan 0.000 0.558 179 F N 1.630 121.473 119.950 -0.178 0.000 2.411 179 F HA 0.359 4.862 4.527 -0.040 0.000 0.350 179 F C 0.177 176.053 175.800 0.126 0.000 1.114 179 F CA -1.145 56.805 58.000 -0.084 0.000 1.135 179 F CB 0.815 39.744 39.000 -0.118 0.000 1.120 179 F HN -0.035 nan 8.300 nan 0.000 0.495 180 D N 8.545 128.527 120.400 -0.697 0.000 2.396 180 D HA 0.280 4.891 4.640 -0.048 0.000 0.225 180 D C -1.858 174.098 176.300 -0.573 0.000 1.121 180 D CA -2.542 51.219 54.000 -0.398 0.000 0.853 180 D CB 1.558 42.207 40.800 -0.252 0.000 1.043 180 D HN 0.304 nan 8.370 nan 0.000 0.500 181 P HA -0.009 nan 4.420 nan 0.000 0.237 181 P C 0.959 178.301 177.300 0.070 0.000 1.178 181 P CA 0.206 63.346 63.100 0.067 0.000 0.766 181 P CB 0.413 32.214 31.700 0.167 0.000 0.876 182 R N -0.031 120.511 120.500 0.069 0.000 2.193 182 R HA -0.014 4.297 4.340 -0.048 0.000 0.229 182 R C 2.357 178.671 176.300 0.022 0.000 1.110 182 R CA 1.296 57.445 56.100 0.081 0.000 0.988 182 R CB -0.946 29.385 30.300 0.052 0.000 0.871 182 R HN 0.226 nan 8.270 nan 0.000 0.458 183 G N 0.176 108.963 108.800 -0.021 0.000 2.848 183 G HA2 -0.060 3.871 3.960 -0.048 0.000 0.208 183 G HA3 -0.060 3.871 3.960 -0.048 0.000 0.208 183 G C 1.051 175.991 174.900 0.067 0.000 1.152 183 G CA 0.032 45.138 45.100 0.010 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.032 121.235 121.223 0.075 0.000 2.640 184 L HA 0.394 4.705 4.340 -0.048 0.000 0.230 184 L C 0.408 177.311 176.870 0.054 0.000 1.123 184 L CA -0.134 54.760 54.840 0.089 0.000 0.900 184 L CB 0.158 42.244 42.059 0.046 0.000 1.146 184 L HN 0.064 nan 8.230 nan 0.000 0.484 185 L N 1.313 122.558 121.223 0.037 0.000 2.343 185 L HA 0.425 4.736 4.340 -0.048 0.000 0.275 185 L C -1.907 174.967 176.870 0.007 0.000 1.056 185 L CA -1.852 52.995 54.840 0.012 0.000 0.804 185 L CB 0.875 42.929 42.059 -0.009 0.000 1.203 185 L HN -0.153 nan 8.230 nan 0.000 0.440 186 P HA 0.148 nan 4.420 nan 0.000 0.279 186 P C 0.007 177.292 177.300 -0.024 0.000 1.282 186 P CA -0.419 62.676 63.100 -0.007 0.000 0.788 186 P CB 1.059 32.752 31.700 -0.012 0.000 1.139 187 E N -0.679 119.504 120.200 -0.027 0.000 2.047 187 E HA -0.064 4.257 4.350 -0.048 0.000 0.191 187 E C 0.811 177.381 176.600 -0.050 0.000 0.987 187 E CA 1.042 57.422 56.400 -0.035 0.000 0.799 187 E CB -0.159 29.521 29.700 -0.033 0.000 0.752 187 E HN 0.310 nan 8.360 nan 0.000 0.449 188 S N -0.246 115.415 115.700 -0.065 0.000 2.554 188 S HA 0.258 4.699 4.470 -0.048 0.000 0.278 188 S C 0.396 174.947 174.600 -0.082 0.000 1.242 188 S CA -0.531 57.617 58.200 -0.087 0.000 1.051 188 S CB 0.684 63.804 63.200 -0.132 0.000 0.986 188 S HN 0.136 nan 8.310 nan 0.000 0.502 189 L N 2.713 123.899 121.223 -0.063 0.000 2.741 189 L HA 0.290 4.601 4.340 -0.048 0.000 0.237 189 L C -0.224 176.672 176.870 0.044 0.000 1.178 189 L CA -0.303 54.525 54.840 -0.019 0.000 0.973 189 L CB -0.079 41.973 42.059 -0.012 0.000 1.255 189 L HN 0.520 nan 8.230 nan 0.000 0.498 190 D N 1.591 121.940 120.400 -0.086 0.000 2.533 190 D HA 0.092 4.703 4.640 -0.048 0.000 0.236 190 D C -0.434 175.757 176.300 -0.183 0.000 1.137 190 D CA 0.957 54.824 54.000 -0.222 0.000 0.867 190 D CB 0.354 40.785 40.800 -0.615 0.000 1.170 190 D HN 0.170 nan 8.370 nan 0.000 0.474 191 Y N -0.593 119.631 120.300 -0.127 0.000 2.625 191 Y HA 0.627 5.148 4.550 -0.048 0.000 0.338 191 Y C -1.440 174.428 175.900 -0.053 0.000 1.123 191 Y CA -1.487 56.549 58.100 -0.107 0.000 1.046 191 Y CB 0.982 39.433 38.460 -0.016 0.000 1.299 191 Y HN 0.214 nan 8.280 nan 0.000 0.464 192 W N 1.063 122.622 121.300 0.431 0.000 2.578 192 W HA 0.638 5.268 4.660 -0.050 0.000 0.346 192 W C -0.695 176.079 176.519 0.425 0.000 1.075 192 W CA -0.765 56.780 57.345 0.334 0.000 1.233 192 W CB 2.268 31.889 29.460 0.268 0.000 1.358 192 W HN 0.725 nan 8.180 nan 0.000 0.574 193 T N 2.421 117.331 114.554 0.592 0.000 2.933 193 T HA 0.643 4.964 4.350 -0.048 0.000 0.305 193 T C -1.671 173.293 174.700 0.440 0.000 1.092 193 T CA -0.231 62.136 62.100 0.444 0.000 1.008 193 T CB 1.268 70.344 68.868 0.346 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 2.005 122.443 120.300 0.230 0.000 2.656 194 Y HA 0.787 5.308 4.550 -0.049 0.000 0.334 194 Y C -3.256 172.775 175.900 0.218 0.000 1.179 194 Y CA -2.620 55.594 58.100 0.190 0.000 1.050 194 Y CB 0.614 39.172 38.460 0.164 0.000 1.308 194 Y HN 0.387 nan 8.280 nan 0.000 0.456 195 P HA 0.513 nan 4.420 nan 0.000 0.287 195 P C -0.465 176.917 177.300 0.138 0.000 1.281 195 P CA 0.390 63.522 63.100 0.054 0.000 0.781 195 P CB 1.860 33.628 31.700 0.113 0.000 0.903 196 G N 1.729 110.607 108.800 0.130 0.000 3.003 196 G HA2 0.642 4.573 3.960 -0.048 0.000 0.243 196 G HA3 0.642 4.573 3.960 -0.048 0.000 0.243 196 G C -1.040 174.035 174.900 0.291 0.000 1.176 196 G CA -0.371 44.925 45.100 0.327 0.000 0.812 196 G HN 0.652 nan 8.290 nan 0.000 0.584 197 S N -1.306 114.641 115.700 0.412 0.000 2.661 197 S HA 0.704 5.145 4.470 -0.048 0.000 0.285 197 S C -0.451 174.382 174.600 0.387 0.000 1.138 197 S CA -0.758 57.613 58.200 0.286 0.000 0.855 197 S CB 1.127 64.441 63.200 0.190 0.000 1.136 197 S HN 0.667 nan 8.310 nan 0.000 0.484 198 L N 1.661 123.011 121.223 0.212 0.000 2.506 198 L HA 0.198 4.509 4.340 -0.048 0.000 0.281 198 L C 1.820 178.815 176.870 0.207 0.000 1.228 198 L CA 0.201 55.167 54.840 0.211 0.000 0.850 198 L CB 0.296 42.396 42.059 0.069 0.000 1.110 198 L HN 1.094 nan 8.230 nan 0.000 0.496 199 T N -3.385 111.329 114.554 0.267 0.000 3.086 199 T HA 0.075 4.396 4.350 -0.048 0.000 0.250 199 T C 0.563 175.353 174.700 0.150 0.000 1.074 199 T CA 0.156 62.391 62.100 0.224 0.000 0.988 199 T CB -0.213 68.796 68.868 0.235 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -0.679 113.819 114.554 -0.093 0.000 2.916 200 T HA 0.632 4.953 4.350 -0.048 0.000 0.292 200 T C -3.362 170.726 174.700 -1.019 0.000 1.055 200 T CA -2.538 59.158 62.100 -0.673 0.000 1.009 200 T CB 1.583 70.150 68.868 -0.501 0.000 1.118 200 T HN -0.232 nan 8.240 nan 0.000 0.497 201 P HA 0.099 nan 4.420 nan 0.000 0.263 201 P C -1.737 174.908 177.300 -1.092 0.000 1.175 201 P CA -0.836 61.121 63.100 -1.904 0.000 0.761 201 P CB 0.039 29.873 31.700 -3.111 0.000 0.794 202 P HA 0.127 nan 4.420 nan 0.000 0.257 202 P C 0.192 177.277 177.300 -0.359 0.000 1.325 202 P CA 0.094 62.830 63.100 -0.606 0.000 0.850 202 P CB 0.017 31.624 31.700 -0.154 0.000 1.324 203 L N -2.555 118.462 121.223 -0.344 0.000 4.040 203 L HA -0.205 4.106 4.340 -0.048 0.000 0.410 203 L C 0.272 177.123 176.870 -0.032 0.000 1.187 203 L CA 0.103 54.853 54.840 -0.151 0.000 0.956 203 L CB -2.171 39.816 42.059 -0.119 0.000 2.022 203 L HN 0.095 nan 8.230 nan 0.000 0.897 204 L N 0.443 121.646 121.223 -0.035 0.000 2.456 204 L HA 0.136 4.447 4.340 -0.048 0.000 0.272 204 L C 1.217 178.099 176.870 0.021 0.000 1.189 204 L CA 0.399 55.234 54.840 -0.008 0.000 0.846 204 L CB 0.446 42.483 42.059 -0.036 0.000 1.111 204 L HN 0.157 nan 8.230 nan 0.000 0.475 208 T N 4.014 118.410 114.554 -0.263 0.000 2.727 208 T HA 0.342 4.663 4.350 -0.048 0.000 0.298 208 T C -0.466 173.982 174.700 -0.419 0.000 0.942 208 T CA 0.123 62.062 62.100 -0.268 0.000 0.997 208 T CB 0.220 68.943 68.868 -0.242 0.000 0.917 208 T HN 0.502 nan 8.240 nan 0.000 0.487 209 W N 3.612 124.687 121.300 -0.375 0.000 2.316 209 W HA 0.555 5.184 4.660 -0.053 0.000 0.311 209 W C -0.009 176.374 176.519 -0.227 0.000 1.217 209 W CA -0.751 56.382 57.345 -0.353 0.000 1.199 209 W CB 0.570 29.670 29.460 -0.600 0.000 1.202 209 W HN 0.457 nan 8.180 nan 0.000 0.528 210 I N 4.670 125.267 120.570 0.045 0.000 2.448 210 I HA 0.224 4.365 4.170 -0.048 0.000 0.281 210 I C -0.846 175.335 176.117 0.105 0.000 1.027 210 I CA -0.872 60.423 61.300 -0.008 0.000 1.111 210 I CB 0.981 38.800 38.000 -0.302 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 7.060 127.112 119.914 0.229 0.000 2.357 211 V HA 0.381 4.472 4.120 -0.048 0.000 0.284 211 V C 0.309 176.547 176.094 0.239 0.000 1.018 211 V CA -0.599 61.802 62.300 0.169 0.000 0.841 211 V CB 1.701 33.606 31.823 0.136 0.000 0.991 211 V HN 0.501 nan 8.190 nan 0.000 0.437 212 L N 4.188 125.453 121.223 0.070 0.000 2.426 212 L HA 0.276 4.587 4.340 -0.048 0.000 0.271 212 L C 1.639 178.549 176.870 0.067 0.000 1.169 212 L CA -0.042 54.819 54.840 0.035 0.000 0.836 212 L CB 0.601 42.648 42.059 -0.019 0.000 1.112 212 L HN 0.698 nan 8.230 nan 0.000 0.465 213 K N 2.163 122.446 120.400 -0.195 0.000 2.103 213 K HA -0.089 4.202 4.320 -0.048 0.000 0.204 213 K C 0.706 177.311 176.600 0.007 0.000 1.052 213 K CA 0.881 57.018 56.287 -0.250 0.000 0.945 213 K CB 0.230 32.236 32.500 -0.825 0.000 0.722 213 K HN 0.609 nan 8.250 nan 0.000 0.443 214 E N 2.269 122.430 120.200 -0.066 0.000 2.194 214 E HA 0.135 4.456 4.350 -0.048 0.000 0.284 214 E C -2.361 174.264 176.600 0.041 0.000 1.035 214 E CA -2.739 53.652 56.400 -0.014 0.000 0.836 214 E CB 0.896 30.559 29.700 -0.061 0.000 1.070 214 E HN 0.116 nan 8.360 nan 0.000 0.401 215 P HA 0.114 nan 4.420 nan 0.000 0.274 215 P C -0.198 177.136 177.300 0.057 0.000 1.246 215 P CA -0.193 62.935 63.100 0.046 0.000 0.795 215 P CB 0.614 32.324 31.700 0.016 0.000 1.006 216 I N -2.288 118.323 120.570 0.068 0.000 2.566 216 I HA 0.487 4.628 4.170 -0.048 0.000 0.303 216 I C -0.230 175.937 176.117 0.084 0.000 0.983 216 I CA -0.591 60.752 61.300 0.072 0.000 1.235 216 I CB 1.360 39.410 38.000 0.083 0.000 1.386 216 I HN 0.049 nan 8.210 nan 0.000 0.494 217 S N 4.154 119.894 115.700 0.067 0.000 2.480 217 S HA 0.619 5.060 4.470 -0.048 0.000 0.286 217 S C -0.168 174.454 174.600 0.037 0.000 1.180 217 S CA -0.686 57.547 58.200 0.056 0.000 1.075 217 S CB 1.561 64.788 63.200 0.044 0.000 0.996 217 S HN 0.644 nan 8.310 nan 0.000 0.487 218 V N 0.911 120.833 119.914 0.014 0.000 2.960 218 V HA 0.893 4.984 4.120 -0.048 0.000 0.315 218 V C 0.076 176.137 176.094 -0.056 0.000 1.087 218 V CA -1.079 61.200 62.300 -0.036 0.000 0.982 218 V CB 1.653 33.417 31.823 -0.098 0.000 1.039 218 V HN 0.840 nan 8.190 nan 0.000 0.437 219 S N 1.156 116.810 115.700 -0.077 0.000 2.652 219 S HA 0.312 4.753 4.470 -0.048 0.000 0.270 219 S C 1.350 175.888 174.600 -0.103 0.000 1.243 219 S CA 0.388 58.546 58.200 -0.070 0.000 0.999 219 S CB 1.225 64.392 63.200 -0.055 0.000 0.973 219 S HN 1.372 nan 8.310 nan 0.000 0.544 220 S N 0.773 116.428 115.700 -0.075 0.000 2.374 220 S HA -0.195 4.246 4.470 -0.048 0.000 0.227 220 S C 1.589 176.126 174.600 -0.105 0.000 1.037 220 S CA 2.024 60.177 58.200 -0.079 0.000 1.024 220 S CB -0.848 62.324 63.200 -0.046 0.000 0.861 220 S HN 0.814 nan 8.310 nan 0.000 0.456 221 E N 0.862 121.006 120.200 -0.093 0.000 2.106 221 E HA -0.094 4.227 4.350 -0.048 0.000 0.192 221 E C 2.365 178.877 176.600 -0.147 0.000 0.984 221 E CA 1.131 57.474 56.400 -0.095 0.000 0.806 221 E CB -0.197 29.463 29.700 -0.066 0.000 0.750 221 E HN 0.622 nan 8.360 nan 0.000 0.458 222 Q N -0.094 119.593 119.800 -0.190 0.000 2.046 222 Q HA -0.104 4.207 4.340 -0.048 0.000 0.200 222 Q C 2.355 178.030 176.000 -0.541 0.000 0.975 222 Q CA 1.389 57.017 55.803 -0.293 0.000 0.836 222 Q CB -0.209 28.366 28.738 -0.272 0.000 0.896 222 Q HN 0.225 nan 8.270 nan 0.000 0.428 223 V N 0.810 120.392 119.914 -0.553 0.000 2.515 223 V HA -0.189 3.902 4.120 -0.048 0.000 0.250 223 V C 1.968 177.831 176.094 -0.386 0.000 1.058 223 V CA 1.188 63.067 62.300 -0.702 0.000 1.064 223 V CB -0.241 31.321 31.823 -0.435 0.000 0.675 223 V HN 0.334 nan 8.190 nan 0.000 0.461 224 L N -0.294 120.799 121.223 -0.217 0.000 2.127 224 L HA -0.229 4.082 4.340 -0.048 0.000 0.211 224 L C 2.573 179.385 176.870 -0.096 0.000 1.089 224 L CA 2.009 56.784 54.840 -0.109 0.000 0.757 224 L CB -0.472 41.544 42.059 -0.072 0.000 0.899 224 L HN 0.289 nan 8.230 nan 0.000 0.434 225 K N -1.031 119.288 120.400 -0.134 0.000 2.155 225 K HA -0.097 4.194 4.320 -0.048 0.000 0.203 225 K C 1.897 178.476 176.600 -0.036 0.000 1.052 225 K CA 0.953 57.191 56.287 -0.082 0.000 0.948 225 K CB -0.110 32.336 32.500 -0.089 0.000 0.728 225 K HN 0.032 nan 8.250 nan 0.000 0.448 226 F N 1.433 121.146 119.950 -0.394 0.000 2.161 226 F HA -0.122 4.383 4.527 -0.037 0.000 0.300 226 F C 1.762 177.375 175.800 -0.312 0.000 1.089 226 F CA 1.218 58.830 58.000 -0.647 0.000 1.282 226 F CB -0.555 37.598 39.000 -1.412 0.000 1.010 226 F HN -0.039 nan 8.300 nan 0.000 0.485 227 R N 0.170 120.705 120.500 0.059 0.000 2.323 227 R HA -0.048 4.263 4.340 -0.048 0.000 0.198 227 R C 1.559 177.939 176.300 0.132 0.000 0.988 227 R CA 0.417 56.653 56.100 0.226 0.000 1.041 227 R CB -0.175 30.233 30.300 0.180 0.000 0.926 227 R HN 0.291 nan 8.270 nan 0.000 0.476 228 K N 0.239 120.677 120.400 0.063 0.000 2.379 228 K HA 0.132 4.423 4.320 -0.048 0.000 0.194 228 K C 0.481 177.094 176.600 0.021 0.000 1.031 228 K CA 0.026 56.331 56.287 0.030 0.000 1.037 228 K CB 0.320 32.819 32.500 -0.002 0.000 0.824 228 K HN 0.055 nan 8.250 nan 0.000 0.516 229 L N 1.438 122.687 121.223 0.043 0.000 2.479 229 L HA -0.007 4.304 4.340 -0.048 0.000 0.270 229 L C 0.158 177.023 176.870 -0.009 0.000 1.236 229 L CA 0.250 55.108 54.840 0.029 0.000 0.823 229 L CB 0.211 42.336 42.059 0.110 0.000 1.098 229 L HN 0.170 nan 8.230 nan 0.000 0.500 230 N N -0.387 118.297 118.700 -0.026 0.000 2.314 230 N HA 0.250 4.961 4.740 -0.048 0.000 0.304 230 N C -0.020 175.474 175.510 -0.027 0.000 1.073 230 N CA -0.704 52.326 53.050 -0.034 0.000 0.822 230 N CB 1.630 40.123 38.487 0.010 0.000 1.280 230 N HN 0.353 nan 8.380 nan 0.000 0.489 231 F N 0.619 120.579 119.950 0.017 0.000 2.259 231 F HA -0.060 4.415 4.527 -0.085 0.000 0.298 231 F C 1.661 177.410 175.800 -0.084 0.000 1.088 231 F CA 0.389 58.365 58.000 -0.041 0.000 1.358 231 F CB -0.269 38.710 39.000 -0.035 0.000 1.040 231 F HN 0.492 nan 8.300 nan 0.000 0.505 232 N N 0.718 119.500 118.700 0.137 0.000 2.424 232 N HA 0.179 4.890 4.740 -0.048 0.000 0.257 232 N C 0.497 176.018 175.510 0.018 0.000 1.250 232 N CA 0.182 53.263 53.050 0.051 0.000 0.946 232 N CB 0.674 39.192 38.487 0.052 0.000 1.175 232 N HN 0.088 nan 8.380 nan 0.000 0.477 233 G N -0.626 108.174 108.800 0.001 0.000 2.572 233 G HA2 0.077 4.008 3.960 -0.048 0.000 0.261 233 G HA3 0.077 4.008 3.960 -0.048 0.000 0.261 233 G C -0.258 174.643 174.900 0.002 0.000 1.197 233 G CA -0.508 44.589 45.100 -0.004 0.000 0.870 233 G HN 0.754 nan 8.290 nan 0.000 0.548 234 E N -0.409 119.790 120.200 -0.002 0.000 2.502 234 E HA 0.266 4.587 4.350 -0.048 0.000 0.261 234 E C 1.455 178.056 176.600 0.002 0.000 0.974 234 E CA 1.114 57.514 56.400 -0.001 0.000 0.936 234 E CB 0.001 29.698 29.700 -0.005 0.000 0.926 234 E HN 1.045 nan 8.360 nan 0.000 0.459 235 G N 3.366 112.169 108.800 0.005 0.000 2.179 235 G HA2 -0.301 3.630 3.960 -0.048 0.000 0.260 235 G HA3 -0.301 3.630 3.960 -0.048 0.000 0.260 235 G C -0.011 174.895 174.900 0.010 0.000 0.977 235 G CA 0.539 45.643 45.100 0.006 0.000 0.641 235 G HN 0.596 nan 8.290 nan 0.000 0.533 236 E N 0.731 120.939 120.200 0.013 0.000 2.250 236 E HA 0.488 4.809 4.350 -0.048 0.000 0.265 236 E C -2.404 174.209 176.600 0.022 0.000 1.033 236 E CA -2.079 54.332 56.400 0.017 0.000 0.888 236 E CB 0.845 30.556 29.700 0.018 0.000 1.151 236 E HN 0.108 nan 8.360 nan 0.000 0.412 237 P HA -0.029 nan 4.420 nan 0.000 0.268 237 P C -0.831 176.494 177.300 0.041 0.000 1.204 237 P CA 0.193 63.312 63.100 0.031 0.000 0.768 237 P CB 0.394 32.113 31.700 0.032 0.000 0.842 238 E N 2.467 122.693 120.200 0.042 0.000 2.324 238 E HA 0.055 4.376 4.350 -0.048 0.000 0.271 238 E C -0.670 175.975 176.600 0.075 0.000 1.028 238 E CA -0.157 56.273 56.400 0.052 0.000 0.890 238 E CB 0.313 30.037 29.700 0.040 0.000 1.004 238 E HN 0.365 nan 8.360 nan 0.000 0.431 239 E N 4.821 125.084 120.200 0.105 0.000 2.235 239 E HA 0.231 4.552 4.350 -0.048 0.000 0.252 239 E C -0.702 175.990 176.600 0.154 0.000 0.886 239 E CA -0.426 56.076 56.400 0.169 0.000 0.767 239 E CB 1.244 31.088 29.700 0.241 0.000 1.205 239 E HN 0.470 nan 8.360 nan 0.000 0.421 240 L N 2.857 124.137 121.223 0.095 0.000 2.490 240 L HA 0.114 4.425 4.340 -0.048 0.000 0.274 240 L C 0.643 177.381 176.870 -0.221 0.000 1.201 240 L CA 0.252 55.091 54.840 -0.001 0.000 0.869 240 L CB 0.252 42.341 42.059 0.050 0.000 1.123 240 L HN 0.557 nan 8.230 nan 0.000 0.484 241 M N 6.043 125.362 119.600 -0.468 0.000 2.618 241 M HA 0.322 4.773 4.480 -0.048 0.000 0.322 241 M C -0.786 175.288 176.300 -0.377 0.000 1.471 241 M CA -0.290 54.355 55.300 -1.093 0.000 1.450 241 M CB -0.149 32.074 32.600 -0.628 0.000 1.444 241 M HN 0.466 nan 8.290 nan 0.000 0.471 242 V N 0.966 120.678 119.914 -0.337 0.000 3.114 242 V HA 0.564 4.654 4.120 -0.048 0.000 0.308 242 V C -0.401 175.670 176.094 -0.038 0.000 1.168 242 V CA -0.939 61.325 62.300 -0.059 0.000 1.015 242 V CB 1.959 33.875 31.823 0.155 0.000 1.050 242 V HN 0.741 nan 8.190 nan 0.000 0.433 243 D N 2.183 122.593 120.400 0.017 0.000 2.723 243 D HA -0.153 4.458 4.640 -0.048 0.000 0.236 243 D C 0.293 176.399 176.300 -0.323 0.000 1.138 243 D CA 1.374 55.421 54.000 0.078 0.000 0.676 243 D CB -0.885 39.967 40.800 0.086 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.346 118.773 118.700 -0.454 0.000 2.802 244 N HA 0.048 4.759 4.740 -0.048 0.000 0.288 244 N C -0.122 175.064 175.510 -0.540 0.000 1.268 244 N CA -0.549 51.842 53.050 -1.098 0.000 1.035 244 N CB -0.449 37.608 38.487 -0.717 0.000 1.353 244 N HN 0.432 nan 8.380 nan 0.000 0.522 245 W N -0.563 120.569 121.300 -0.281 0.000 2.736 245 W HA 0.530 5.160 4.660 -0.050 0.000 0.335 245 W C -0.477 176.177 176.519 0.224 0.000 1.059 245 W CA -1.119 56.270 57.345 0.073 0.000 1.226 245 W CB 0.685 30.181 29.460 0.059 0.000 1.416 245 W HN -0.145 nan 8.180 nan 0.000 0.505 246 R N 4.085 124.829 120.500 0.406 0.000 2.308 246 R HA 0.349 4.660 4.340 -0.048 0.000 0.305 246 R C -2.041 174.412 176.300 0.255 0.000 1.053 246 R CA -1.385 54.837 56.100 0.203 0.000 0.957 246 R CB 1.073 31.508 30.300 0.225 0.000 1.022 246 R HN 0.157 nan 8.270 nan 0.000 0.461 247 P HA 0.057 nan 4.420 nan 0.000 0.273 247 P C -0.992 176.355 177.300 0.079 0.000 1.250 247 P CA -0.334 62.910 63.100 0.240 0.000 0.793 247 P CB 0.508 32.283 31.700 0.125 0.000 1.011 248 A N 1.686 124.538 122.820 0.052 0.000 2.531 248 A HA 0.130 4.421 4.320 -0.048 0.000 0.236 248 A C 0.415 177.976 177.584 -0.039 0.000 1.062 248 A CA 0.250 52.267 52.037 -0.034 0.000 0.760 248 A CB -0.464 18.511 19.000 -0.041 0.000 0.995 248 A HN 0.428 nan 8.150 nan 0.000 0.501 249 Q N 0.831 120.597 119.800 -0.058 0.000 2.297 249 Q HA 0.484 4.795 4.340 -0.048 0.000 0.269 249 Q C -2.536 173.436 176.000 -0.047 0.000 1.051 249 Q CA -2.086 53.692 55.803 -0.042 0.000 0.869 249 Q CB 0.385 29.111 28.738 -0.019 0.000 1.346 249 Q HN 0.484 nan 8.270 nan 0.000 0.457 250 P HA -0.013 nan 4.420 nan 0.000 0.264 250 P C 0.538 177.820 177.300 -0.031 0.000 1.193 250 P CA -0.100 62.980 63.100 -0.033 0.000 0.763 250 P CB 0.475 32.161 31.700 -0.023 0.000 0.810 251 L N 3.832 125.027 121.223 -0.046 0.000 2.141 251 L HA -0.109 4.202 4.340 -0.048 0.000 0.209 251 L C 1.063 177.929 176.870 -0.007 0.000 1.094 251 L CA 1.554 56.365 54.840 -0.048 0.000 0.763 251 L CB -0.743 41.273 42.059 -0.073 0.000 0.908 251 L HN 0.433 nan 8.230 nan 0.000 0.437 252 K N -0.871 119.527 120.400 -0.004 0.000 1.939 252 K HA -0.391 3.900 4.320 -0.048 0.000 0.165 252 K C 0.499 177.109 176.600 0.017 0.000 1.508 252 K CA 1.675 57.968 56.287 0.010 0.000 0.525 252 K CB -1.327 31.186 32.500 0.021 0.000 0.615 252 K HN 0.438 nan 8.250 nan 0.000 0.888 253 N N 2.091 120.809 118.700 0.030 0.000 3.331 253 N HA 0.054 4.765 4.740 -0.048 0.000 0.303 253 N C -0.891 174.648 175.510 0.049 0.000 1.326 253 N CA 0.002 53.072 53.050 0.032 0.000 1.207 253 N CB 0.181 38.687 38.487 0.032 0.000 1.477 253 N HN 0.175 nan 8.380 nan 0.000 0.541 254 R N 0.672 121.200 120.500 0.048 0.000 2.807 254 R HA 0.341 4.652 4.340 -0.048 0.000 0.276 254 R C -0.935 175.397 176.300 0.054 0.000 0.979 254 R CA -0.665 55.479 56.100 0.074 0.000 0.928 254 R CB 2.108 32.475 30.300 0.113 0.000 1.191 254 R HN 0.331 nan 8.270 nan 0.000 0.471 255 Q N 1.594 121.442 119.800 0.080 0.000 2.333 255 Q HA 0.450 4.761 4.340 -0.048 0.000 0.267 255 Q C -0.727 175.339 176.000 0.111 0.000 1.012 255 Q CA -0.568 55.276 55.803 0.069 0.000 0.824 255 Q CB 2.523 31.297 28.738 0.061 0.000 1.290 255 Q HN 0.410 nan 8.270 nan 0.000 0.449 256 I N 3.019 123.638 120.570 0.082 0.000 2.342 256 I HA 0.269 4.410 4.170 -0.048 0.000 0.291 256 I C -0.107 176.103 176.117 0.156 0.000 1.010 256 I CA -0.671 60.714 61.300 0.141 0.000 1.308 256 I CB 0.576 38.599 38.000 0.039 0.000 1.400 256 I HN 0.227 nan 8.210 nan 0.000 0.488 257 K N 5.076 125.601 120.400 0.208 0.000 2.164 257 K HA 0.739 5.030 4.320 -0.048 0.000 0.258 257 K C -0.614 176.090 176.600 0.173 0.000 0.951 257 K CA -0.626 55.747 56.287 0.143 0.000 0.844 257 K CB 2.156 34.715 32.500 0.098 0.000 1.099 257 K HN 0.659 nan 8.250 nan 0.000 0.435 258 A N 0.787 123.620 122.820 0.022 0.000 2.324 258 A HA 0.356 4.647 4.320 -0.048 0.000 0.330 258 A C 0.811 178.207 177.584 -0.313 0.000 1.165 258 A CA -0.413 51.489 52.037 -0.225 0.000 0.813 258 A CB 0.662 19.338 19.000 -0.539 0.000 1.197 258 A HN 0.719 nan 8.150 nan 0.000 0.484 259 S N 0.738 116.158 115.700 -0.468 0.000 2.593 259 S HA 0.323 4.764 4.470 -0.048 0.000 0.217 259 S C 0.097 174.743 174.600 0.076 0.000 0.966 259 S CA 0.219 58.191 58.200 -0.380 0.000 0.914 259 S CB -0.809 61.764 63.200 -1.044 0.000 0.776 259 S HN 1.137 nan 8.310 nan 0.000 0.523 260 F N 0.332 120.274 119.950 -0.013 0.000 2.629 260 F HA 0.867 5.364 4.527 -0.049 0.000 0.316 260 F C -0.748 174.883 175.800 -0.282 0.000 1.081 260 F CA -1.471 56.450 58.000 -0.130 0.000 0.954 260 F CB 1.162 40.030 39.000 -0.220 0.000 1.337 260 F HN 0.066 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.158 120.400 -0.404 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 261 K CA 0.000 56.061 56.287 -0.377 0.000 0.838 261 K CB 0.000 32.127 32.500 -0.621 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543