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 1cao_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 PLLECVTWIV 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 0.000 174.659 174.600 0.099 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.246 63.200 0.076 0.000 0.593 3 H N 0.269 119.352 119.070 0.021 0.000 3.621 3 H HA 0.080 4.597 4.556 -0.065 0.000 0.214 3 H C -1.031 174.356 175.328 0.098 0.000 1.630 3 H CA 0.623 56.693 56.048 0.037 0.000 1.417 3 H CB -0.956 28.814 29.762 0.013 0.000 1.628 3 H HN 0.888 nan 8.280 nan 0.000 0.781 4 H N 2.938 121.691 119.070 -0.528 0.000 2.562 4 H HA 0.369 4.892 4.556 -0.055 0.000 0.352 4 H C 0.380 175.622 175.328 -0.143 0.000 1.125 4 H CA -0.041 55.824 56.048 -0.304 0.000 1.379 4 H CB 0.365 29.878 29.762 -0.414 0.000 1.464 4 H HN 0.572 nan 8.280 nan 0.000 0.563 5 W N 4.099 125.129 121.300 -0.450 0.000 2.112 5 W HA 0.492 5.135 4.660 -0.029 0.000 0.349 5 W C -0.529 175.840 176.519 -0.250 0.000 1.289 5 W CA -0.045 57.097 57.345 -0.338 0.000 1.256 5 W CB -0.248 28.804 29.460 -0.681 0.000 1.148 5 W HN 0.789 nan 8.180 nan 0.000 0.590 6 G N 0.756 109.597 108.800 0.068 0.000 2.510 6 G HA2 0.339 4.259 3.960 -0.067 0.000 0.277 6 G HA3 0.339 4.259 3.960 -0.067 0.000 0.277 6 G C -1.828 172.976 174.900 -0.160 0.000 1.223 6 G CA -0.727 44.243 45.100 -0.217 0.000 0.887 6 G HN 0.462 nan 8.290 nan 0.000 0.485 7 Y N 0.912 121.165 120.300 -0.077 0.000 2.682 7 Y HA 0.469 4.971 4.550 -0.080 0.000 0.251 7 Y C 1.574 177.424 175.900 -0.083 0.000 1.172 7 Y CA -0.178 57.911 58.100 -0.018 0.000 1.186 7 Y CB 0.956 39.416 38.460 0.001 0.000 1.216 7 Y HN 0.667 nan 8.280 nan 0.000 0.540 8 G N 0.243 109.046 108.800 0.006 0.000 2.621 8 G HA2 0.098 4.018 3.960 -0.067 0.000 0.271 8 G HA3 0.098 4.018 3.960 -0.067 0.000 0.271 8 G C 0.885 175.769 174.900 -0.028 0.000 1.236 8 G CA -0.323 44.776 45.100 -0.001 0.000 0.958 8 G HN 0.183 nan 8.290 nan 0.000 0.512 9 K N -1.130 119.223 120.400 -0.078 0.000 2.057 9 K HA -0.105 4.175 4.320 -0.067 0.000 0.207 9 K C 2.009 178.445 176.600 -0.272 0.000 1.049 9 K CA 1.743 57.911 56.287 -0.198 0.000 0.931 9 K CB -0.275 32.017 32.500 -0.348 0.000 0.714 9 K HN 0.652 nan 8.250 nan 0.000 0.440 10 H N -1.201 117.838 119.070 -0.051 0.000 2.551 10 H HA 0.115 4.629 4.556 -0.069 0.000 0.266 10 H C 0.161 175.170 175.328 -0.531 0.000 0.964 10 H CA 0.867 56.779 56.048 -0.226 0.000 1.180 10 H CB 0.279 29.969 29.762 -0.121 0.000 1.408 10 H HN 0.404 nan 8.280 nan 0.000 0.563 11 N N -0.716 117.867 118.700 -0.195 0.000 2.217 11 N HA 0.091 4.791 4.740 -0.067 0.000 0.239 11 N C 0.520 176.144 175.510 0.191 0.000 1.330 11 N CA 0.164 53.173 53.050 -0.068 0.000 0.838 11 N CB -0.152 38.347 38.487 0.020 0.000 1.287 11 N HN 0.134 nan 8.380 nan 0.000 0.498 12 G N 1.251 110.124 108.800 0.122 0.000 2.653 12 G HA2 0.311 4.231 3.960 -0.067 0.000 0.265 12 G HA3 0.311 4.231 3.960 -0.067 0.000 0.265 12 G C -1.440 173.203 174.900 -0.428 0.000 1.237 12 G CA -1.048 44.042 45.100 -0.016 0.000 0.946 12 G HN -0.065 nan 8.290 nan 0.000 0.522 13 P HA -0.138 nan 4.420 nan 0.000 0.217 13 P C 1.675 178.456 177.300 -0.865 0.000 1.148 13 P CA 1.471 63.540 63.100 -1.719 0.000 0.828 13 P CB 0.129 31.084 31.700 -1.241 0.000 0.783 14 E N -1.296 118.646 120.200 -0.431 0.000 2.418 14 E HA -0.194 4.116 4.350 -0.067 0.000 0.197 14 E C 1.243 177.738 176.600 -0.175 0.000 1.026 14 E CA 1.146 57.383 56.400 -0.270 0.000 0.862 14 E CB -1.062 28.475 29.700 -0.271 0.000 0.799 14 E HN 0.473 nan 8.360 nan 0.000 0.518 15 H N -1.333 117.703 119.070 -0.056 0.000 2.648 15 H HA 0.055 4.572 4.556 -0.065 0.000 0.265 15 H C 1.043 176.444 175.328 0.122 0.000 0.961 15 H CA 0.087 56.167 56.048 0.054 0.000 1.185 15 H CB 0.060 29.871 29.762 0.082 0.000 1.449 15 H HN 0.198 nan 8.280 nan 0.000 0.523 16 W N 1.866 123.244 121.300 0.129 0.000 2.342 16 W HA -0.168 4.453 4.660 -0.065 0.000 0.297 16 W C 2.432 179.001 176.519 0.084 0.000 1.213 16 W CA 1.430 58.836 57.345 0.102 0.000 1.251 16 W CB -1.313 28.156 29.460 0.015 0.000 1.136 16 W HN 0.577 nan 8.180 nan 0.000 0.526 17 H N -0.581 118.645 119.070 0.261 0.000 2.460 17 H HA -0.100 4.416 4.556 -0.066 0.000 0.297 17 H C 1.874 177.253 175.328 0.086 0.000 1.103 17 H CA 2.010 58.147 56.048 0.147 0.000 1.292 17 H CB -0.736 29.068 29.762 0.070 0.000 1.376 17 H HN 0.048 nan 8.280 nan 0.000 0.531 18 K N -0.020 120.041 120.400 -0.566 0.000 2.097 18 K HA -0.121 4.159 4.320 -0.067 0.000 0.206 18 K C 1.312 177.777 176.600 -0.225 0.000 1.049 18 K CA 1.528 57.600 56.287 -0.359 0.000 0.933 18 K CB 0.110 32.425 32.500 -0.309 0.000 0.717 18 K HN 0.444 nan 8.250 nan 0.000 0.442 19 D N -0.830 119.406 120.400 -0.273 0.000 2.301 19 D HA 0.025 4.625 4.640 -0.067 0.000 0.206 19 D C -0.234 175.477 176.300 -0.981 0.000 0.979 19 D CA 0.735 54.368 54.000 -0.612 0.000 0.874 19 D CB 0.454 40.810 40.800 -0.739 0.000 0.968 19 D HN 0.027 nan 8.370 nan 0.000 0.510 20 F N -0.003 119.916 119.950 -0.051 0.000 2.564 20 F HA 0.319 4.806 4.527 -0.068 0.000 0.361 20 F C -1.880 173.931 175.800 0.017 0.000 1.161 20 F CA -1.966 56.004 58.000 -0.050 0.000 1.198 20 F CB 1.858 40.782 39.000 -0.128 0.000 1.424 20 F HN -0.247 nan 8.300 nan 0.000 0.517 21 P HA -0.198 nan 4.420 nan 0.000 0.218 21 P C 2.009 179.381 177.300 0.121 0.000 1.146 21 P CA 1.290 64.456 63.100 0.110 0.000 0.813 21 P CB 0.335 32.068 31.700 0.054 0.000 0.778 22 I N -1.169 119.473 120.570 0.120 0.000 2.850 22 I HA -0.213 3.916 4.170 -0.067 0.000 0.266 22 I C 1.755 177.937 176.117 0.108 0.000 1.257 22 I CA 0.522 61.880 61.300 0.096 0.000 1.465 22 I CB -0.167 37.880 38.000 0.079 0.000 1.091 22 I HN -0.085 nan 8.210 nan 0.000 0.467 23 A N 0.419 123.333 122.820 0.156 0.000 2.024 23 A HA -0.201 4.079 4.320 -0.067 0.000 0.220 23 A C 1.971 179.618 177.584 0.105 0.000 1.164 23 A CA 1.395 53.531 52.037 0.165 0.000 0.643 23 A CB -0.294 18.863 19.000 0.260 0.000 0.806 23 A HN 0.453 nan 8.150 nan 0.000 0.451 24 K N 0.001 120.452 120.400 0.085 0.000 2.498 24 K HA 0.216 4.496 4.320 -0.067 0.000 0.207 24 K C 0.859 177.480 176.600 0.035 0.000 1.033 24 K CA 0.129 56.437 56.287 0.034 0.000 1.138 24 K CB 0.483 32.987 32.500 0.007 0.000 0.860 24 K HN 0.388 nan 8.250 nan 0.000 0.490 25 G N 0.968 109.798 108.800 0.051 0.000 2.683 25 G HA2 -0.050 3.870 3.960 -0.067 0.000 0.260 25 G HA3 -0.050 3.870 3.960 -0.067 0.000 0.260 25 G C 0.560 175.486 174.900 0.044 0.000 1.238 25 G CA -0.318 44.810 45.100 0.048 0.000 0.934 25 G HN 0.111 nan 8.290 nan 0.000 0.534 26 E N -0.633 119.594 120.200 0.046 0.000 2.478 26 E HA -0.016 4.294 4.350 -0.067 0.000 0.194 26 E C 1.342 177.984 176.600 0.069 0.000 1.045 26 E CA 0.276 56.705 56.400 0.047 0.000 0.868 26 E CB 0.323 30.048 29.700 0.042 0.000 0.885 26 E HN 0.649 nan 8.360 nan 0.000 0.505 27 R N 0.329 120.881 120.500 0.085 0.000 2.711 27 R HA 0.260 4.560 4.340 -0.067 0.000 0.350 27 R C -0.027 176.365 176.300 0.153 0.000 1.146 27 R CA -0.417 55.759 56.100 0.127 0.000 1.190 27 R CB 0.345 30.723 30.300 0.129 0.000 1.312 27 R HN -0.241 nan 8.270 nan 0.000 0.635 28 Q N 0.784 120.660 119.800 0.126 0.000 2.260 28 Q HA 0.409 4.709 4.340 -0.067 0.000 0.242 28 Q C -0.467 175.619 176.000 0.143 0.000 0.932 28 Q CA -0.139 55.739 55.803 0.125 0.000 0.891 28 Q CB 2.109 30.896 28.738 0.081 0.000 1.222 28 Q HN 0.327 nan 8.270 nan 0.000 0.453 29 S N 1.863 117.643 115.700 0.133 0.000 2.600 29 S HA 0.660 5.090 4.470 -0.067 0.000 0.300 29 S C -2.346 172.222 174.600 -0.052 0.000 1.087 29 S CA -1.127 57.098 58.200 0.042 0.000 0.965 29 S CB 2.040 65.268 63.200 0.047 0.000 1.089 29 S HN 0.446 nan 8.310 nan 0.000 0.496 30 P HA 0.473 nan 4.420 nan 0.000 0.293 30 P C -0.911 176.192 177.300 -0.329 0.000 1.304 30 P CA -0.406 62.335 63.100 -0.599 0.000 0.767 30 P CB 0.515 31.693 31.700 -0.871 0.000 1.247 31 V N -4.289 115.423 119.914 -0.337 0.000 3.141 31 V HA 0.578 4.657 4.120 -0.067 0.000 0.312 31 V C -0.832 175.169 176.094 -0.155 0.000 1.157 31 V CA -1.097 61.063 62.300 -0.233 0.000 1.041 31 V CB 1.461 33.062 31.823 -0.369 0.000 1.071 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.699 121.011 120.400 -0.146 0.000 2.264 32 D HA 0.456 5.056 4.640 -0.067 0.000 0.250 32 D C -0.387 175.802 176.300 -0.184 0.000 1.113 32 D CA -0.229 53.698 54.000 -0.123 0.000 0.871 32 D CB 0.995 41.732 40.800 -0.105 0.000 1.167 32 D HN 0.647 nan 8.370 nan 0.000 0.447 33 I N 3.379 123.815 120.570 -0.223 0.000 2.291 33 I HA 0.126 4.255 4.170 -0.067 0.000 0.292 33 I C -0.031 175.885 176.117 -0.336 0.000 1.064 33 I CA -0.572 60.496 61.300 -0.387 0.000 1.269 33 I CB 0.854 38.447 38.000 -0.679 0.000 1.418 33 I HN 0.378 nan 8.210 nan 0.000 0.485 34 D N 5.180 125.434 120.400 -0.243 0.000 2.365 34 D HA 0.022 4.622 4.640 -0.067 0.000 0.237 34 D C 1.453 177.655 176.300 -0.162 0.000 1.190 34 D CA -0.258 53.657 54.000 -0.142 0.000 0.867 34 D CB 1.191 41.948 40.800 -0.071 0.000 1.050 34 D HN 0.655 nan 8.370 nan 0.000 0.491 35 T N 1.237 115.672 114.554 -0.198 0.000 2.881 35 T HA -0.184 4.126 4.350 -0.067 0.000 0.270 35 T C 1.420 175.991 174.700 -0.215 0.000 1.068 35 T CA 1.015 63.003 62.100 -0.187 0.000 1.131 35 T CB -0.287 68.497 68.868 -0.140 0.000 0.871 35 T HN 0.491 nan 8.240 nan 0.000 0.479 36 H N 0.119 119.207 119.070 0.030 0.000 2.535 36 H HA 0.182 4.698 4.556 -0.067 0.000 0.273 36 H C 1.752 177.090 175.328 0.017 0.000 0.983 36 H CA 1.190 57.255 56.048 0.029 0.000 1.238 36 H CB 0.079 29.850 29.762 0.016 0.000 1.412 36 H HN 0.406 nan 8.280 nan 0.000 0.562 37 T N 0.196 114.794 114.554 0.074 0.000 3.022 37 T HA 0.276 4.586 4.350 -0.067 0.000 0.250 37 T C 0.924 175.638 174.700 0.023 0.000 1.060 37 T CA 0.036 62.161 62.100 0.042 0.000 1.013 37 T CB 0.083 68.966 68.868 0.026 0.000 0.982 37 T HN 0.306 nan 8.240 nan 0.000 0.508 38 A N 2.097 124.926 122.820 0.016 0.000 2.477 38 A HA 0.422 4.702 4.320 -0.067 0.000 0.246 38 A C 0.402 178.020 177.584 0.056 0.000 1.078 38 A CA 0.015 52.079 52.037 0.046 0.000 0.770 38 A CB 0.237 19.305 19.000 0.113 0.000 1.011 38 A HN 0.009 nan 8.150 nan 0.000 0.494 39 K N 2.202 122.633 120.400 0.053 0.000 2.234 39 K HA 0.198 4.477 4.320 -0.067 0.000 0.277 39 K C -1.038 175.578 176.600 0.026 0.000 1.038 39 K CA -0.446 55.865 56.287 0.040 0.000 0.888 39 K CB 0.660 33.174 32.500 0.024 0.000 1.091 39 K HN 0.653 nan 8.250 nan 0.000 0.467 40 Y N 3.120 123.359 120.300 -0.102 0.000 2.526 40 Y HA 0.045 4.555 4.550 -0.067 0.000 0.330 40 Y C -0.274 175.567 175.900 -0.098 0.000 1.156 40 Y CA -0.112 57.893 58.100 -0.158 0.000 1.419 40 Y CB 0.491 38.859 38.460 -0.154 0.000 1.250 40 Y HN 0.475 nan 8.280 nan 0.000 0.540 41 D N 8.900 128.875 120.400 -0.710 0.000 2.454 41 D HA 0.272 4.872 4.640 -0.067 0.000 0.247 41 D C -2.204 173.620 176.300 -0.793 0.000 1.129 41 D CA -2.447 51.197 54.000 -0.595 0.000 0.877 41 D CB 1.729 42.376 40.800 -0.256 0.000 1.082 41 D HN 0.392 nan 8.370 nan 0.000 0.537 42 P HA -0.076 nan 4.420 nan 0.000 0.234 42 P C 0.877 178.047 177.300 -0.217 0.000 1.167 42 P CA 0.425 63.227 63.100 -0.497 0.000 0.763 42 P CB 0.239 31.798 31.700 -0.234 0.000 0.835 43 S N -1.207 114.377 115.700 -0.194 0.000 2.558 43 S HA 0.071 4.501 4.470 -0.067 0.000 0.217 43 S C 0.862 175.420 174.600 -0.070 0.000 0.975 43 S CA -0.288 57.853 58.200 -0.098 0.000 0.912 43 S CB -0.921 62.235 63.200 -0.073 0.000 0.776 43 S HN 0.046 nan 8.310 nan 0.000 0.526 44 L N 2.377 123.541 121.223 -0.098 0.000 2.331 44 L HA 0.355 4.655 4.340 -0.067 0.000 0.278 44 L C 0.299 177.179 176.870 0.016 0.000 1.106 44 L CA -0.456 54.376 54.840 -0.014 0.000 0.824 44 L CB 0.896 42.947 42.059 -0.013 0.000 1.142 44 L HN 0.133 nan 8.230 nan 0.000 0.443 45 K N 3.691 124.126 120.400 0.058 0.000 2.107 45 K HA 0.384 4.663 4.320 -0.067 0.000 0.251 45 K C -2.338 174.335 176.600 0.122 0.000 1.012 45 K CA -1.670 54.651 56.287 0.056 0.000 0.920 45 K CB 0.212 32.728 32.500 0.027 0.000 1.033 45 K HN 0.273 nan 8.250 nan 0.000 0.478 46 P HA 0.048 nan 4.420 nan 0.000 0.271 46 P C -0.485 176.850 177.300 0.058 0.000 1.218 46 P CA -0.143 63.022 63.100 0.109 0.000 0.780 46 P CB 0.479 32.205 31.700 0.043 0.000 0.901 47 L N 1.252 122.501 121.223 0.043 0.000 2.464 47 L HA 0.249 4.548 4.340 -0.067 0.000 0.264 47 L C 0.808 177.608 176.870 -0.116 0.000 1.199 47 L CA 0.383 55.153 54.840 -0.118 0.000 0.818 47 L CB 0.517 42.460 42.059 -0.193 0.000 1.102 47 L HN 0.387 nan 8.230 nan 0.000 0.473 48 S N 1.655 117.258 115.700 -0.162 0.000 2.756 48 S HA 0.496 4.926 4.470 -0.067 0.000 0.303 48 S C -0.933 173.532 174.600 -0.223 0.000 1.135 48 S CA -0.656 57.452 58.200 -0.154 0.000 1.066 48 S CB 1.061 64.196 63.200 -0.109 0.000 1.008 48 S HN 0.250 nan 8.310 nan 0.000 0.482 49 V N 4.896 124.644 119.914 -0.276 0.000 2.347 49 V HA 0.512 4.592 4.120 -0.067 0.000 0.280 49 V C -0.128 175.741 176.094 -0.376 0.000 1.021 49 V CA -0.520 61.501 62.300 -0.466 0.000 0.847 49 V CB 1.512 32.964 31.823 -0.619 0.000 0.990 49 V HN 0.891 nan 8.190 nan 0.000 0.444 50 S N 5.085 120.622 115.700 -0.273 0.000 2.532 50 S HA 0.458 4.888 4.470 -0.067 0.000 0.256 50 S C -0.386 174.275 174.600 0.101 0.000 1.298 50 S CA -0.357 57.792 58.200 -0.085 0.000 1.166 50 S CB 0.212 63.391 63.200 -0.035 0.000 1.022 50 S HN 0.655 nan 8.310 nan 0.000 0.480 51 Y N 1.688 121.974 120.300 -0.024 0.000 2.584 51 Y HA 0.133 4.645 4.550 -0.064 0.000 0.254 51 Y C 1.783 177.682 175.900 -0.001 0.000 1.177 51 Y CA -1.453 56.636 58.100 -0.018 0.000 1.216 51 Y CB -0.161 38.282 38.460 -0.028 0.000 1.172 51 Y HN 0.596 nan 8.280 nan 0.000 0.529 52 D N -0.749 119.733 120.400 0.136 0.000 2.264 52 D HA -0.151 4.449 4.640 -0.067 0.000 0.208 52 D C 0.775 177.120 176.300 0.074 0.000 0.966 52 D CA 0.997 55.046 54.000 0.081 0.000 0.864 52 D CB 0.100 40.926 40.800 0.043 0.000 0.933 52 D HN 0.297 nan 8.370 nan 0.000 0.499 53 Q N 0.398 120.248 119.800 0.084 0.000 2.220 53 Q HA 0.329 4.629 4.340 -0.067 0.000 0.205 53 Q C 0.403 176.462 176.000 0.098 0.000 0.865 53 Q CA -0.210 55.637 55.803 0.074 0.000 0.960 53 Q CB 0.940 29.714 28.738 0.060 0.000 1.097 53 Q HN 0.289 nan 8.270 nan 0.000 0.493 54 A N 1.420 124.312 122.820 0.120 0.000 2.565 54 A HA 0.161 4.441 4.320 -0.067 0.000 0.237 54 A C 0.087 177.816 177.584 0.241 0.000 1.053 54 A CA 0.635 52.778 52.037 0.176 0.000 0.755 54 A CB 0.179 19.259 19.000 0.133 0.000 0.980 54 A HN 0.087 nan 8.150 nan 0.000 0.506 55 T N 2.695 117.435 114.554 0.310 0.000 2.912 55 T HA 0.448 4.757 4.350 -0.067 0.000 0.326 55 T C 0.242 174.998 174.700 0.093 0.000 1.080 55 T CA -0.031 62.172 62.100 0.173 0.000 1.000 55 T CB 0.532 69.464 68.868 0.107 0.000 1.008 55 T HN 0.937 nan 8.240 nan 0.000 0.473 56 S N 3.302 118.923 115.700 -0.132 0.000 2.592 56 S HA 0.536 4.966 4.470 -0.067 0.000 0.271 56 S C 0.841 175.285 174.600 -0.260 0.000 1.326 56 S CA -0.833 57.012 58.200 -0.590 0.000 1.024 56 S CB 0.960 63.824 63.200 -0.559 0.000 0.921 56 S HN 0.590 nan 8.310 nan 0.000 0.527 57 L N 0.324 121.402 121.223 -0.242 0.000 2.600 57 L HA 0.492 4.792 4.340 -0.067 0.000 0.213 57 L C 1.085 177.931 176.870 -0.040 0.000 1.045 57 L CA 0.020 54.799 54.840 -0.101 0.000 0.863 57 L CB 0.241 42.258 42.059 -0.070 0.000 1.189 57 L HN 0.776 nan 8.230 nan 0.000 0.484 58 R N -0.245 120.226 120.500 -0.048 0.000 2.690 58 R HA 0.512 4.812 4.340 -0.067 0.000 0.269 58 R C -2.130 174.123 176.300 -0.079 0.000 1.037 58 R CA -0.570 55.525 56.100 -0.007 0.000 0.877 58 R CB 2.465 32.741 30.300 -0.040 0.000 1.255 58 R HN -0.004 nan 8.270 nan 0.000 0.467 59 I N 3.474 123.971 120.570 -0.121 0.000 2.545 59 I HA 0.566 4.696 4.170 -0.067 0.000 0.292 59 I C -1.828 174.204 176.117 -0.142 0.000 1.040 59 I CA -1.083 60.070 61.300 -0.245 0.000 1.068 59 I CB 1.810 39.468 38.000 -0.569 0.000 1.251 59 I HN 0.639 nan 8.210 nan 0.000 0.424 60 L N 7.386 128.560 121.223 -0.081 0.000 2.422 60 L HA 0.572 4.872 4.340 -0.067 0.000 0.264 60 L C -1.622 175.260 176.870 0.019 0.000 0.984 60 L CA -0.336 54.480 54.840 -0.041 0.000 0.819 60 L CB 1.921 43.960 42.059 -0.035 0.000 1.330 60 L HN 0.646 nan 8.230 nan 0.000 0.410 61 N N 2.384 121.089 118.700 0.008 0.000 2.439 61 N HA 0.224 4.924 4.740 -0.067 0.000 0.249 61 N C -0.389 175.129 175.510 0.013 0.000 1.003 61 N CA -0.298 52.780 53.050 0.047 0.000 0.942 61 N CB 0.772 39.268 38.487 0.015 0.000 1.115 61 N HN 0.801 nan 8.380 nan 0.000 0.505 62 N N 3.095 121.812 118.700 0.028 0.000 2.268 62 N HA 0.173 4.873 4.740 -0.067 0.000 0.204 62 N C 1.043 176.447 175.510 -0.176 0.000 1.124 62 N CA 0.325 53.371 53.050 -0.005 0.000 0.838 62 N CB 0.122 38.660 38.487 0.086 0.000 0.994 62 N HN 0.678 nan 8.380 nan 0.000 0.489 63 G N -0.140 108.541 108.800 -0.198 0.000 2.234 63 G HA2 -0.309 3.611 3.960 -0.067 0.000 0.235 63 G HA3 -0.309 3.611 3.960 -0.067 0.000 0.235 63 G C 0.533 175.175 174.900 -0.431 0.000 0.997 63 G CA 0.461 45.331 45.100 -0.384 0.000 0.623 63 G HN 0.615 nan 8.290 nan 0.000 0.514 64 H N 0.018 119.202 119.070 0.189 0.000 3.241 64 H HA 0.722 5.278 4.556 -0.001 0.000 0.260 64 H C 0.987 176.442 175.328 0.213 0.000 1.084 64 H CA 0.919 57.160 56.048 0.323 0.000 1.203 64 H CB 0.945 30.872 29.762 0.275 0.000 1.524 64 H HN 1.095 nan 8.280 nan 0.000 0.521 65 A N 0.520 123.456 122.820 0.194 0.000 2.457 65 A HA 0.509 4.789 4.320 -0.067 0.000 0.305 65 A C -1.860 175.843 177.584 0.198 0.000 1.110 65 A CA -0.867 51.243 52.037 0.123 0.000 0.616 65 A CB 0.342 19.312 19.000 -0.050 0.000 1.371 65 A HN 0.183 nan 8.150 nan 0.000 0.525 66 F N 0.053 120.095 119.950 0.152 0.000 2.520 66 F HA 0.766 5.240 4.527 -0.088 0.000 0.322 66 F C -0.542 175.269 175.800 0.019 0.000 1.103 66 F CA -0.846 57.166 58.000 0.020 0.000 0.926 66 F CB 1.336 40.284 39.000 -0.086 0.000 1.154 66 F HN 0.497 nan 8.300 nan 0.000 0.453 67 N N 1.955 120.688 118.700 0.054 0.000 2.362 67 N HA 0.583 5.283 4.740 -0.067 0.000 0.298 67 N C -1.585 173.827 175.510 -0.164 0.000 1.048 67 N CA -0.984 52.029 53.050 -0.062 0.000 0.858 67 N CB 2.630 41.093 38.487 -0.040 0.000 1.218 67 N HN 0.423 nan 8.380 nan 0.000 0.488 68 V N 2.189 121.847 119.914 -0.428 0.000 2.394 68 V HA 0.226 4.306 4.120 -0.067 0.000 0.282 68 V C -0.043 175.843 176.094 -0.346 0.000 1.031 68 V CA -0.371 61.610 62.300 -0.532 0.000 0.881 68 V CB 1.138 32.348 31.823 -1.021 0.000 0.982 68 V HN 0.665 nan 8.190 nan 0.000 0.451 69 E N 3.539 123.586 120.200 -0.255 0.000 2.202 69 E HA 0.637 4.947 4.350 -0.067 0.000 0.272 69 E C -1.478 174.978 176.600 -0.240 0.000 0.951 69 E CA -0.465 55.874 56.400 -0.100 0.000 0.813 69 E CB 2.140 31.792 29.700 -0.079 0.000 1.151 69 E HN 0.489 nan 8.360 nan 0.000 0.398 70 F N 0.554 120.495 119.950 -0.014 0.000 2.561 70 F HA 0.181 4.668 4.527 -0.067 0.000 0.321 70 F C 0.222 176.044 175.800 0.037 0.000 1.065 70 F CA -1.029 56.983 58.000 0.019 0.000 0.934 70 F CB 1.322 40.327 39.000 0.007 0.000 1.215 70 F HN 0.290 nan 8.300 nan 0.000 0.471 71 D N 1.656 122.184 120.400 0.213 0.000 2.358 71 D HA 0.074 4.673 4.640 -0.067 0.000 0.258 71 D C -0.074 176.342 176.300 0.194 0.000 1.223 71 D CA -0.021 54.073 54.000 0.158 0.000 0.886 71 D CB 0.585 41.453 40.800 0.114 0.000 1.120 71 D HN 0.558 nan 8.370 nan 0.000 0.482 72 D N 0.977 121.506 120.400 0.215 0.000 2.593 72 D HA -0.046 4.554 4.640 -0.067 0.000 0.241 72 D C 0.834 177.295 176.300 0.269 0.000 1.257 72 D CA -0.214 53.939 54.000 0.256 0.000 0.828 72 D CB -0.384 40.681 40.800 0.442 0.000 1.049 72 D HN 0.200 nan 8.370 nan 0.000 0.490 73 S N -1.011 114.802 115.700 0.188 0.000 2.561 73 S HA 0.026 4.456 4.470 -0.067 0.000 0.225 73 S C 0.704 175.379 174.600 0.126 0.000 0.977 73 S CA 0.129 58.427 58.200 0.164 0.000 0.926 73 S CB -0.052 63.217 63.200 0.116 0.000 0.769 73 S HN 0.314 nan 8.310 nan 0.000 0.533 74 Q N -0.294 119.566 119.800 0.099 0.000 2.590 74 Q HA 0.318 4.618 4.340 -0.067 0.000 0.295 74 Q C -1.866 174.150 176.000 0.027 0.000 0.973 74 Q CA -0.923 54.914 55.803 0.056 0.000 0.768 74 Q CB 1.012 29.779 28.738 0.049 0.000 1.479 74 Q HN 0.002 nan 8.270 nan 0.000 0.419 75 D N 1.405 121.805 120.400 0.000 0.000 2.745 75 D HA 0.060 4.660 4.640 -0.067 0.000 0.229 75 D C 0.177 176.482 176.300 0.010 0.000 1.088 75 D CA 0.593 54.581 54.000 -0.020 0.000 1.054 75 D CB 0.290 41.070 40.800 -0.033 0.000 1.132 75 D HN 0.285 nan 8.370 nan 0.000 0.464 76 K N 0.128 120.546 120.400 0.030 0.000 2.121 76 K HA 0.216 4.495 4.320 -0.067 0.000 0.203 76 K C 0.707 177.350 176.600 0.071 0.000 1.041 76 K CA 0.404 56.723 56.287 0.054 0.000 0.969 76 K CB 0.547 33.092 32.500 0.074 0.000 0.799 76 K HN 0.106 nan 8.250 nan 0.000 0.456 77 A N 1.742 124.601 122.820 0.065 0.000 2.293 77 A HA 0.500 4.780 4.320 -0.067 0.000 0.312 77 A C -0.571 177.122 177.584 0.180 0.000 1.309 77 A CA -0.660 51.456 52.037 0.130 0.000 0.839 77 A CB 0.493 19.438 19.000 -0.092 0.000 1.155 77 A HN 0.057 nan 8.150 nan 0.000 0.501 78 V N 0.963 121.000 119.914 0.206 0.000 3.074 78 V HA 0.814 4.894 4.120 -0.067 0.000 0.314 78 V C -0.673 175.453 176.094 0.054 0.000 1.117 78 V CA -1.020 61.357 62.300 0.128 0.000 1.014 78 V CB 1.912 33.744 31.823 0.014 0.000 1.057 78 V HN 0.816 nan 8.190 nan 0.000 0.438 79 L N 2.534 123.727 121.223 -0.051 0.000 2.362 79 L HA 0.797 5.097 4.340 -0.067 0.000 0.271 79 L C -0.599 176.175 176.870 -0.160 0.000 1.002 79 L CA -0.485 54.204 54.840 -0.252 0.000 0.818 79 L CB 1.965 43.642 42.059 -0.637 0.000 1.298 79 L HN 1.175 nan 8.230 nan 0.000 0.420 80 K N 2.425 122.721 120.400 -0.172 0.000 2.556 80 K HA 0.802 5.081 4.320 -0.067 0.000 0.289 80 K C -0.158 176.358 176.600 -0.141 0.000 1.040 80 K CA -0.228 55.994 56.287 -0.109 0.000 0.894 80 K CB 1.435 33.903 32.500 -0.053 0.000 1.547 80 K HN 0.765 nan 8.250 nan 0.000 0.417 81 G N -0.469 108.273 108.800 -0.097 0.000 2.593 81 G HA2 0.156 4.076 3.960 -0.067 0.000 0.237 81 G HA3 0.156 4.076 3.960 -0.067 0.000 0.237 81 G C 0.607 175.434 174.900 -0.121 0.000 1.312 81 G CA 0.541 45.590 45.100 -0.085 0.000 0.896 81 G HN 1.853 nan 8.290 nan 0.000 0.574 82 G N -0.719 108.033 108.800 -0.079 0.000 2.596 82 G HA2 -0.038 3.881 3.960 -0.067 0.000 0.295 82 G HA3 -0.038 3.881 3.960 -0.067 0.000 0.295 82 G C -0.440 174.449 174.900 -0.018 0.000 1.240 82 G CA 1.628 46.682 45.100 -0.077 0.000 0.985 82 G HN 1.610 nan 8.290 nan 0.000 0.555 83 P HA 0.286 nan 4.420 nan 0.000 0.257 83 P C 0.541 177.804 177.300 -0.062 0.000 1.281 83 P CA 0.155 63.244 63.100 -0.018 0.000 0.826 83 P CB -0.043 31.662 31.700 0.008 0.000 1.237 84 L N 0.239 121.395 121.223 -0.111 0.000 2.379 84 L HA 0.408 4.707 4.340 -0.067 0.000 0.269 84 L C 0.364 177.244 176.870 0.017 0.000 1.084 84 L CA -0.471 54.317 54.840 -0.085 0.000 0.802 84 L CB 0.607 42.525 42.059 -0.234 0.000 1.175 84 L HN -0.230 nan 8.230 nan 0.000 0.448 85 D N 1.809 122.269 120.400 0.100 0.000 2.344 85 D HA 0.560 5.160 4.640 -0.067 0.000 0.239 85 D C 0.290 176.651 176.300 0.102 0.000 1.064 85 D CA 0.339 54.383 54.000 0.073 0.000 0.829 85 D CB 1.995 42.827 40.800 0.052 0.000 1.129 85 D HN 0.766 nan 8.370 nan 0.000 0.506 86 G N 1.756 110.580 108.800 0.040 0.000 2.655 86 G HA2 -0.136 3.784 3.960 -0.067 0.000 0.680 86 G HA3 -0.136 3.784 3.960 -0.067 0.000 0.680 86 G C -0.593 174.322 174.900 0.025 0.000 1.302 86 G CA -0.930 44.159 45.100 -0.018 0.000 0.872 86 G HN 0.413 nan 8.290 nan 0.000 0.540 87 T N 0.858 115.355 114.554 -0.094 0.000 2.794 87 T HA 0.621 4.931 4.350 -0.067 0.000 0.280 87 T C -1.030 173.553 174.700 -0.195 0.000 0.987 87 T CA 0.049 62.104 62.100 -0.075 0.000 0.993 87 T CB 1.090 69.887 68.868 -0.118 0.000 0.939 87 T HN 0.487 nan 8.240 nan 0.000 0.449 88 Y N 2.000 122.194 120.300 -0.176 0.000 2.328 88 Y HA 0.462 4.971 4.550 -0.068 0.000 0.336 88 Y C 0.787 176.584 175.900 -0.172 0.000 0.960 88 Y CA -1.068 56.923 58.100 -0.183 0.000 1.134 88 Y CB 1.209 39.593 38.460 -0.127 0.000 1.166 88 Y HN 0.353 nan 8.280 nan 0.000 0.464 89 R N 2.732 123.054 120.500 -0.297 0.000 2.368 89 R HA 0.416 4.716 4.340 -0.067 0.000 0.302 89 R C -0.959 175.249 176.300 -0.154 0.000 1.002 89 R CA -1.160 54.762 56.100 -0.296 0.000 0.929 89 R CB 1.395 31.342 30.300 -0.589 0.000 1.073 89 R HN 0.553 nan 8.270 nan 0.000 0.464 90 L N 3.966 125.155 121.223 -0.057 0.000 2.410 90 L HA 0.128 4.428 4.340 -0.067 0.000 0.273 90 L C 0.587 177.391 176.870 -0.110 0.000 1.152 90 L CA 0.716 55.372 54.840 -0.307 0.000 0.855 90 L CB 0.615 42.351 42.059 -0.538 0.000 1.129 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.390 122.955 120.570 -0.008 0.000 3.718 91 I HA 0.200 4.330 4.170 -0.067 0.000 0.297 91 I C -0.358 175.845 176.117 0.144 0.000 1.220 91 I CA 0.048 61.443 61.300 0.159 0.000 1.381 91 I CB 0.290 38.442 38.000 0.253 0.000 1.238 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.497 120.341 119.800 0.072 0.000 2.578 92 Q HA 0.385 4.685 4.340 -0.067 0.000 0.284 92 Q C -1.247 174.828 176.000 0.125 0.000 0.960 92 Q CA -0.816 55.066 55.803 0.132 0.000 0.809 92 Q CB 1.310 30.074 28.738 0.043 0.000 1.462 92 Q HN 0.184 nan 8.270 nan 0.000 0.392 93 F N -1.120 118.892 119.950 0.104 0.000 2.593 93 F HA 0.944 5.435 4.527 -0.060 0.000 0.320 93 F C -0.689 175.051 175.800 -0.101 0.000 1.060 93 F CA -0.613 57.337 58.000 -0.084 0.000 0.940 93 F CB 1.964 40.878 39.000 -0.143 0.000 1.268 93 F HN 0.877 nan 8.300 nan 0.000 0.475 94 H N -0.837 118.244 119.070 0.019 0.000 2.967 94 H HA 0.557 5.076 4.556 -0.061 0.000 0.318 94 H C -2.355 172.746 175.328 -0.377 0.000 1.375 94 H CA -1.123 54.786 56.048 -0.230 0.000 1.132 94 H CB 1.491 31.143 29.762 -0.183 0.000 1.848 94 H HN 0.673 nan 8.280 nan 0.000 0.524 95 F N 0.071 119.926 119.950 -0.158 0.000 2.598 95 F HA 0.479 4.961 4.527 -0.074 0.000 0.327 95 F C 0.284 176.040 175.800 -0.074 0.000 1.057 95 F CA -0.658 57.336 58.000 -0.010 0.000 0.957 95 F CB 1.837 40.907 39.000 0.116 0.000 1.278 95 F HN 0.403 nan 8.300 nan 0.000 0.484 96 H N 0.139 119.501 119.070 0.486 0.000 2.538 96 H HA 0.361 4.879 4.556 -0.062 0.000 0.353 96 H C -1.392 174.245 175.328 0.516 0.000 1.109 96 H CA -0.862 55.373 56.048 0.312 0.000 1.192 96 H CB 2.050 31.966 29.762 0.256 0.000 1.555 96 H HN 0.810 nan 8.280 nan 0.000 0.518 97 W N 1.411 122.955 121.300 0.407 0.000 3.018 97 W HA 0.688 5.296 4.660 -0.086 0.000 0.352 97 W C -0.821 175.923 176.519 0.376 0.000 1.230 97 W CA -1.338 56.225 57.345 0.362 0.000 1.162 97 W CB 0.497 30.201 29.460 0.407 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.310 108.806 108.800 0.527 0.000 2.667 98 G HA2 0.436 4.356 3.960 -0.067 0.000 0.310 98 G HA3 0.436 4.356 3.960 -0.067 0.000 0.310 98 G C 0.140 175.277 174.900 0.395 0.000 1.259 98 G CA -0.448 44.907 45.100 0.426 0.000 1.019 98 G HN 0.902 nan 8.290 nan 0.000 0.496 99 S N -1.406 114.481 115.700 0.311 0.000 2.528 99 S HA 0.275 4.705 4.470 -0.067 0.000 0.219 99 S C 0.633 175.344 174.600 0.185 0.000 0.985 99 S CA 0.119 58.461 58.200 0.238 0.000 0.914 99 S CB -0.341 62.975 63.200 0.193 0.000 0.776 99 S HN 0.325 nan 8.310 nan 0.000 0.526 100 L N 0.543 121.870 121.223 0.173 0.000 2.376 100 L HA 0.509 4.809 4.340 -0.067 0.000 0.258 100 L C -0.052 176.879 176.870 0.102 0.000 1.013 100 L CA -0.944 53.966 54.840 0.117 0.000 0.822 100 L CB 1.360 43.476 42.059 0.094 0.000 1.388 100 L HN -0.216 nan 8.230 nan 0.000 0.413 101 D N 1.208 121.647 120.400 0.065 0.000 2.263 101 D HA -0.088 4.512 4.640 -0.067 0.000 0.208 101 D C 1.756 178.071 176.300 0.024 0.000 0.971 101 D CA 1.364 55.392 54.000 0.048 0.000 0.867 101 D CB 0.066 40.882 40.800 0.027 0.000 0.929 101 D HN 0.832 nan 8.370 nan 0.000 0.492 102 G N 0.002 108.808 108.800 0.010 0.000 2.848 102 G HA2 -0.043 3.876 3.960 -0.067 0.000 0.208 102 G HA3 -0.043 3.876 3.960 -0.067 0.000 0.208 102 G C 0.518 175.375 174.900 -0.071 0.000 1.152 102 G CA 0.076 45.155 45.100 -0.034 0.000 0.789 102 G HN 0.368 nan 8.290 nan 0.000 0.531 103 Q N -3.391 116.377 119.800 -0.053 0.000 2.590 103 Q HA 0.601 4.901 4.340 -0.067 0.000 0.295 103 Q C 0.111 176.001 176.000 -0.183 0.000 0.973 103 Q CA -0.437 55.248 55.803 -0.197 0.000 0.768 103 Q CB 1.388 30.041 28.738 -0.142 0.000 1.479 103 Q HN 0.387 nan 8.270 nan 0.000 0.419 104 G N 0.585 109.038 108.800 -0.577 0.000 3.675 104 G HA2 -0.157 3.763 3.960 -0.067 0.000 0.206 104 G HA3 -0.157 3.763 3.960 -0.067 0.000 0.206 104 G C 0.033 174.831 174.900 -0.170 0.000 1.086 104 G CA 0.094 45.061 45.100 -0.222 0.000 0.894 104 G HN 1.170 nan 8.290 nan 0.000 0.412 105 S N 0.635 116.275 115.700 -0.100 0.000 2.593 105 S HA 0.567 4.997 4.470 -0.067 0.000 0.269 105 S C 0.830 175.436 174.600 0.009 0.000 1.334 105 S CA 0.712 58.998 58.200 0.143 0.000 1.015 105 S CB 2.120 65.562 63.200 0.404 0.000 0.912 105 S HN 0.403 nan 8.310 nan 0.000 0.541 106 E N 0.806 121.109 120.200 0.171 0.000 2.065 106 E HA 0.023 4.333 4.350 -0.067 0.000 0.191 106 E C -0.129 176.443 176.600 -0.048 0.000 0.960 106 E CA 0.495 56.934 56.400 0.065 0.000 0.824 106 E CB -0.173 29.525 29.700 -0.003 0.000 0.793 106 E HN 0.786 nan 8.360 nan 0.000 0.459 107 H N 0.622 119.803 119.070 0.185 0.000 2.707 107 H HA 0.116 4.631 4.556 -0.067 0.000 0.359 107 H C 0.143 175.627 175.328 0.260 0.000 1.113 107 H CA 0.447 56.616 56.048 0.201 0.000 1.422 107 H CB 0.890 30.818 29.762 0.276 0.000 1.443 107 H HN 0.041 nan 8.280 nan 0.000 0.591 108 T N -0.982 113.681 114.554 0.182 0.000 2.916 108 T HA 0.638 4.948 4.350 -0.067 0.000 0.292 108 T C -0.826 173.846 174.700 -0.046 0.000 1.064 108 T CA -1.012 61.091 62.100 0.004 0.000 1.011 108 T CB 1.266 70.086 68.868 -0.081 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 2.344 122.172 119.914 -0.143 0.000 2.409 109 V HA 0.366 4.446 4.120 -0.067 0.000 0.290 109 V C -0.581 175.428 176.094 -0.142 0.000 1.017 109 V CA -0.649 61.550 62.300 -0.169 0.000 0.841 109 V CB 0.797 32.556 31.823 -0.105 0.000 1.003 109 V HN 1.114 nan 8.190 nan 0.000 0.426 110 D N 4.541 124.861 120.400 -0.135 0.000 2.751 110 D HA -0.178 4.422 4.640 -0.067 0.000 0.233 110 D C 1.031 177.281 176.300 -0.083 0.000 1.149 110 D CA 1.020 54.973 54.000 -0.077 0.000 0.682 110 D CB -0.477 40.306 40.800 -0.028 0.000 1.068 110 D HN 0.851 nan 8.370 nan 0.000 0.429 111 K N -2.791 117.548 120.400 -0.101 0.000 3.547 111 K HA -0.255 4.025 4.320 -0.067 0.000 0.309 111 K C 0.537 177.051 176.600 -0.143 0.000 1.324 111 K CA 1.159 57.385 56.287 -0.103 0.000 0.988 111 K CB -1.300 31.155 32.500 -0.075 0.000 1.261 111 K HN 0.523 nan 8.250 nan 0.000 0.444 112 K N 2.354 122.639 120.400 -0.191 0.000 2.339 112 K HA 0.147 4.427 4.320 -0.067 0.000 0.286 112 K C -0.307 176.070 176.600 -0.371 0.000 1.050 112 K CA 0.033 56.141 56.287 -0.298 0.000 0.956 112 K CB 0.566 32.843 32.500 -0.372 0.000 0.990 112 K HN -0.005 nan 8.250 nan 0.000 0.475 113 K N 3.244 123.425 120.400 -0.366 0.000 2.130 113 K HA 0.212 4.492 4.320 -0.067 0.000 0.268 113 K C -0.871 175.478 176.600 -0.417 0.000 0.983 113 K CA -0.621 55.470 56.287 -0.326 0.000 0.893 113 K CB 0.952 33.272 32.500 -0.300 0.000 1.066 113 K HN 0.379 nan 8.250 nan 0.000 0.450 114 Y N -0.262 119.938 120.300 -0.167 0.000 2.519 114 Y HA 0.227 4.737 4.550 -0.068 0.000 0.324 114 Y C 1.291 177.190 175.900 -0.001 0.000 1.214 114 Y CA -0.272 57.787 58.100 -0.068 0.000 1.260 114 Y CB 1.296 39.759 38.460 0.005 0.000 1.311 114 Y HN 0.743 nan 8.280 nan 0.000 0.505 115 A N 0.810 123.773 122.820 0.239 0.000 2.015 115 A HA 0.392 4.672 4.320 -0.067 0.000 0.219 115 A C 0.737 178.476 177.584 0.258 0.000 1.163 115 A CA 1.562 53.704 52.037 0.175 0.000 0.646 115 A CB -0.505 18.575 19.000 0.133 0.000 0.806 115 A HN 0.741 nan 8.150 nan 0.000 0.448 116 A N -1.653 121.370 122.820 0.339 0.000 2.564 116 A HA 0.669 4.948 4.320 -0.067 0.000 0.291 116 A C -1.064 176.798 177.584 0.463 0.000 1.102 116 A CA -0.272 52.032 52.037 0.445 0.000 0.660 116 A CB 0.736 20.043 19.000 0.512 0.000 1.283 116 A HN 0.195 nan 8.150 nan 0.000 0.430 117 E N 0.180 120.667 120.200 0.478 0.000 2.287 117 E HA 0.469 4.779 4.350 -0.067 0.000 0.274 117 E C -2.005 174.699 176.600 0.174 0.000 0.896 117 E CA -0.638 55.954 56.400 0.320 0.000 0.788 117 E CB 1.600 31.468 29.700 0.279 0.000 1.244 117 E HN 0.713 nan 8.360 nan 0.000 0.408 118 L N 4.980 126.245 121.223 0.069 0.000 2.305 118 L HA 0.376 4.675 4.340 -0.067 0.000 0.281 118 L C -1.351 175.433 176.870 -0.142 0.000 1.085 118 L CA 0.042 54.716 54.840 -0.276 0.000 0.813 118 L CB 0.662 42.570 42.059 -0.252 0.000 1.157 118 L HN 0.608 nan 8.230 nan 0.000 0.436 119 H N 5.601 124.505 119.070 -0.278 0.000 2.587 119 H HA 0.457 4.973 4.556 -0.068 0.000 0.325 119 H C -0.972 174.213 175.328 -0.239 0.000 1.012 119 H CA -0.922 55.007 56.048 -0.198 0.000 1.213 119 H CB 1.294 30.950 29.762 -0.176 0.000 1.431 119 H HN 0.499 nan 8.280 nan 0.000 0.492 120 L N 4.530 125.770 121.223 0.029 0.000 2.255 120 L HA 0.260 4.560 4.340 -0.067 0.000 0.289 120 L C -0.383 176.452 176.870 -0.059 0.000 1.046 120 L CA -0.709 54.129 54.840 -0.004 0.000 0.816 120 L CB 1.090 43.193 42.059 0.074 0.000 1.197 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 2.903 122.747 119.914 -0.118 0.000 2.407 121 V HA 0.351 4.431 4.120 -0.067 0.000 0.278 121 V C -0.421 175.589 176.094 -0.140 0.000 1.037 121 V CA -0.590 61.697 62.300 -0.022 0.000 0.900 121 V CB 0.762 32.666 31.823 0.136 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.359 122.520 119.070 0.150 0.000 2.747 122 H HA 0.672 5.190 4.556 -0.064 0.000 0.371 122 H C -0.758 174.796 175.328 0.378 0.000 1.161 122 H CA -0.755 55.403 56.048 0.185 0.000 1.167 122 H CB 1.623 31.447 29.762 0.103 0.000 1.732 122 H HN 0.785 nan 8.280 nan 0.000 0.544 123 W N 1.069 122.604 121.300 0.392 0.000 2.819 123 W HA 0.425 5.044 4.660 -0.068 0.000 0.337 123 W C -0.801 175.735 176.519 0.028 0.000 1.077 123 W CA -0.898 56.611 57.345 0.274 0.000 1.226 123 W CB 1.051 30.687 29.460 0.293 0.000 1.419 123 W HN 0.453 nan 8.180 nan 0.000 0.502 124 N N 3.198 121.860 118.700 -0.064 0.000 2.438 124 N HA 0.002 4.702 4.740 -0.067 0.000 0.267 124 N C 0.606 176.002 175.510 -0.191 0.000 1.222 124 N CA 0.609 53.284 53.050 -0.626 0.000 0.930 124 N CB 0.922 39.100 38.487 -0.516 0.000 1.083 124 N HN 0.539 nan 8.380 nan 0.000 0.476 128 Y N 2.025 122.374 120.300 0.081 0.000 2.529 128 Y HA 0.296 4.806 4.550 -0.067 0.000 0.290 128 Y C 1.937 177.894 175.900 0.095 0.000 1.177 128 Y CA 0.966 59.110 58.100 0.075 0.000 1.305 128 Y CB 0.403 38.883 38.460 0.034 0.000 1.047 128 Y HN 0.502 nan 8.280 nan 0.000 0.522 129 G N 0.566 109.549 108.800 0.306 0.000 2.480 129 G HA2 -0.383 3.537 3.960 -0.067 0.000 0.246 129 G HA3 -0.383 3.537 3.960 -0.067 0.000 0.246 129 G C -0.043 174.922 174.900 0.109 0.000 1.073 129 G CA 0.977 46.225 45.100 0.247 0.000 0.643 129 G HN 0.554 nan 8.290 nan 0.000 0.525 130 D N -2.406 117.855 120.400 -0.233 0.000 2.599 130 D HA 0.549 5.149 4.640 -0.067 0.000 0.252 130 D C 0.531 176.271 176.300 -0.933 0.000 1.232 130 D CA -0.286 53.272 54.000 -0.736 0.000 0.819 130 D CB -0.015 40.590 40.800 -0.325 0.000 1.401 130 D HN 0.214 nan 8.370 nan 0.000 0.429 131 F N 1.137 120.318 119.950 -1.281 0.000 2.069 131 F HA 0.052 4.541 4.527 -0.063 0.000 0.298 131 F C 2.248 177.814 175.800 -0.390 0.000 1.113 131 F CA 2.514 59.972 58.000 -0.903 0.000 1.214 131 F CB -0.499 38.040 39.000 -0.767 0.000 0.978 131 F HN 0.533 nan 8.300 nan 0.000 0.474 132 G N 0.344 108.990 108.800 -0.258 0.000 2.475 132 G HA2 -0.254 3.666 3.960 -0.067 0.000 0.220 132 G HA3 -0.254 3.666 3.960 -0.067 0.000 0.220 132 G C 1.703 176.444 174.900 -0.266 0.000 1.125 132 G CA 0.885 45.855 45.100 -0.217 0.000 0.755 132 G HN 0.220 nan 8.290 nan 0.000 0.565 133 K N 0.690 120.940 120.400 -0.250 0.000 2.137 133 K HA 0.244 4.524 4.320 -0.067 0.000 0.202 133 K C 2.854 179.270 176.600 -0.306 0.000 1.052 133 K CA 0.930 57.094 56.287 -0.206 0.000 0.961 133 K CB -0.766 31.682 32.500 -0.087 0.000 0.741 133 K HN 0.233 nan 8.250 nan 0.000 0.452 134 A N 1.748 124.394 122.820 -0.290 0.000 1.908 134 A HA -0.146 4.134 4.320 -0.067 0.000 0.218 134 A C 2.308 179.662 177.584 -0.382 0.000 1.181 134 A CA 2.096 53.971 52.037 -0.268 0.000 0.627 134 A CB -0.936 18.080 19.000 0.026 0.000 0.818 134 A HN 0.154 nan 8.150 nan 0.000 0.445 135 V N -2.987 116.637 119.914 -0.483 0.000 2.720 135 V HA -0.171 3.909 4.120 -0.067 0.000 0.256 135 V C 1.631 177.565 176.094 -0.266 0.000 1.082 135 V CA 1.998 64.065 62.300 -0.389 0.000 1.101 135 V CB -0.784 30.762 31.823 -0.462 0.000 0.693 135 V HN 0.492 nan 8.190 nan 0.000 0.479 136 Q N 0.249 119.880 119.800 -0.283 0.000 2.365 136 Q HA 0.237 4.537 4.340 -0.067 0.000 0.203 136 Q C 0.204 176.054 176.000 -0.249 0.000 0.929 136 Q CA 0.413 56.082 55.803 -0.223 0.000 0.948 136 Q CB 0.227 28.845 28.738 -0.202 0.000 1.043 136 Q HN 0.728 nan 8.270 nan 0.000 0.505 137 Q N -0.161 119.443 119.800 -0.326 0.000 2.345 137 Q HA 0.273 4.573 4.340 -0.067 0.000 0.268 137 Q C -1.814 174.091 176.000 -0.158 0.000 1.054 137 Q CA -2.032 53.573 55.803 -0.330 0.000 0.835 137 Q CB 1.573 29.857 28.738 -0.756 0.000 1.339 137 Q HN -0.118 nan 8.270 nan 0.000 0.447 138 P HA -0.149 nan 4.420 nan 0.000 0.218 138 P C 0.234 177.554 177.300 0.035 0.000 1.148 138 P CA 1.465 64.561 63.100 -0.007 0.000 0.822 138 P CB 0.296 32.006 31.700 0.017 0.000 0.784 139 D N -1.750 118.703 120.400 0.087 0.000 2.670 139 D HA 0.157 4.757 4.640 -0.067 0.000 0.255 139 D C 1.534 178.008 176.300 0.290 0.000 1.286 139 D CA -0.438 53.674 54.000 0.186 0.000 0.830 139 D CB -0.942 39.989 40.800 0.218 0.000 1.065 139 D HN 0.039 nan 8.370 nan 0.000 0.486 140 G N 0.171 109.057 108.800 0.143 0.000 2.430 140 G HA2 0.116 4.036 3.960 -0.067 0.000 0.216 140 G HA3 0.116 4.036 3.960 -0.067 0.000 0.216 140 G C 0.637 175.704 174.900 0.278 0.000 1.146 140 G CA 0.272 45.462 45.100 0.150 0.000 0.793 140 G HN 0.283 nan 8.290 nan 0.000 0.537 141 L N -0.353 121.017 121.223 0.245 0.000 2.333 141 L HA 0.740 5.040 4.340 -0.067 0.000 0.263 141 L C -0.732 176.219 176.870 0.134 0.000 1.014 141 L CA -1.144 53.863 54.840 0.279 0.000 0.820 141 L CB 2.425 44.543 42.059 0.098 0.000 1.352 141 L HN 0.035 nan 8.230 nan 0.000 0.421 142 A N 1.829 124.677 122.820 0.046 0.000 2.357 142 A HA 0.716 4.996 4.320 -0.067 0.000 0.295 142 A C -1.093 176.363 177.584 -0.214 0.000 1.121 142 A CA -0.424 51.413 52.037 -0.334 0.000 0.742 142 A CB 1.452 19.963 19.000 -0.816 0.000 1.181 142 A HN 0.326 nan 8.150 nan 0.000 0.454 143 V N 3.373 122.996 119.914 -0.485 0.000 2.384 143 V HA 0.363 4.443 4.120 -0.067 0.000 0.287 143 V C -0.446 175.455 176.094 -0.321 0.000 1.020 143 V CA -0.543 61.461 62.300 -0.492 0.000 0.850 143 V CB 1.327 32.483 31.823 -1.112 0.000 0.987 143 V HN 0.795 nan 8.190 nan 0.000 0.436 144 L N 4.964 126.150 121.223 -0.061 0.000 2.278 144 L HA 0.736 5.036 4.340 -0.067 0.000 0.287 144 L C 0.676 177.611 176.870 0.109 0.000 1.072 144 L CA 0.541 55.381 54.840 0.000 0.000 0.819 144 L CB 0.792 42.882 42.059 0.052 0.000 1.176 144 L HN 0.748 nan 8.230 nan 0.000 0.435 145 G N 6.151 115.053 108.800 0.171 0.000 2.379 145 G HA2 0.652 4.572 3.960 -0.067 0.000 0.327 145 G HA3 0.652 4.572 3.960 -0.067 0.000 0.327 145 G C -0.928 173.938 174.900 -0.056 0.000 1.145 145 G CA -0.412 44.831 45.100 0.239 0.000 0.905 145 G HN 0.557 nan 8.290 nan 0.000 0.466 146 I N 1.261 121.776 120.570 -0.091 0.000 2.533 146 I HA 0.344 4.474 4.170 -0.067 0.000 0.290 146 I C -0.861 175.167 176.117 -0.150 0.000 1.056 146 I CA -0.670 60.540 61.300 -0.149 0.000 1.057 146 I CB 2.222 40.206 38.000 -0.027 0.000 1.240 146 I HN 0.243 nan 8.210 nan 0.000 0.423 147 F N 5.512 125.445 119.950 -0.028 0.000 2.371 147 F HA 0.460 4.946 4.527 -0.068 0.000 0.329 147 F C -0.067 175.680 175.800 -0.088 0.000 1.107 147 F CA -0.517 57.393 58.000 -0.150 0.000 1.137 147 F CB 0.753 39.311 39.000 -0.735 0.000 1.214 147 F HN 0.135 nan 8.300 nan 0.000 0.536 148 L N 2.697 124.066 121.223 0.242 0.000 2.333 148 L HA 0.444 4.744 4.340 -0.067 0.000 0.280 148 L C -0.455 176.559 176.870 0.239 0.000 1.004 148 L CA -0.615 54.349 54.840 0.207 0.000 0.820 148 L CB 1.646 43.851 42.059 0.243 0.000 1.247 148 L HN 0.585 nan 8.230 nan 0.000 0.416 149 K N 1.972 122.491 120.400 0.198 0.000 2.221 149 K HA 0.806 5.085 4.320 -0.067 0.000 0.243 149 K C -1.086 175.579 176.600 0.108 0.000 0.968 149 K CA -0.969 55.452 56.287 0.223 0.000 0.846 149 K CB 1.895 34.543 32.500 0.246 0.000 1.141 149 K HN 0.135 nan 8.250 nan 0.000 0.434 150 V N 1.567 121.525 119.914 0.074 0.000 2.461 150 V HA 0.502 4.582 4.120 -0.067 0.000 0.275 150 V C 0.509 176.617 176.094 0.024 0.000 1.047 150 V CA 0.615 62.929 62.300 0.024 0.000 0.955 150 V CB 0.433 32.260 31.823 0.008 0.000 0.988 150 V HN 1.090 nan 8.190 nan 0.000 0.471 151 G N 3.553 112.360 108.800 0.012 0.000 3.078 151 G HA2 0.253 4.172 3.960 -0.067 0.000 0.131 151 G HA3 0.253 4.172 3.960 -0.067 0.000 0.131 151 G C -0.331 174.571 174.900 0.004 0.000 1.219 151 G CA -0.127 44.981 45.100 0.014 0.000 1.319 151 G HN 0.555 nan 8.290 nan 0.000 0.653 152 S N 0.676 116.381 115.700 0.009 0.000 2.603 152 S HA 0.606 5.036 4.470 -0.067 0.000 0.268 152 S C 0.681 175.281 174.600 0.001 0.000 1.317 152 S CA 0.197 58.400 58.200 0.005 0.000 1.012 152 S CB 1.303 64.509 63.200 0.010 0.000 0.926 152 S HN 1.214 nan 8.310 nan 0.000 0.539 153 A N 1.551 124.369 122.820 -0.003 0.000 2.445 153 A HA 0.383 4.663 4.320 -0.067 0.000 0.242 153 A C 0.185 177.777 177.584 0.014 0.000 1.075 153 A CA -0.083 51.951 52.037 -0.005 0.000 0.777 153 A CB -0.025 18.973 19.000 -0.004 0.000 1.013 153 A HN 0.605 nan 8.150 nan 0.000 0.493 154 K N 2.896 123.309 120.400 0.023 0.000 2.334 154 K HA 0.449 4.729 4.320 -0.067 0.000 0.265 154 K C -2.123 174.518 176.600 0.068 0.000 1.039 154 K CA -2.136 54.182 56.287 0.051 0.000 0.920 154 K CB 1.234 33.778 32.500 0.074 0.000 1.160 154 K HN 0.310 nan 8.250 nan 0.000 0.451 155 P HA -0.099 nan 4.420 nan 0.000 0.216 155 P C 0.974 178.339 177.300 0.109 0.000 1.150 155 P CA 1.122 64.264 63.100 0.069 0.000 0.837 155 P CB 0.188 31.916 31.700 0.047 0.000 0.786 156 G N -0.594 108.278 108.800 0.121 0.000 2.625 156 G HA2 -0.156 3.764 3.960 -0.067 0.000 0.214 156 G HA3 -0.156 3.764 3.960 -0.067 0.000 0.214 156 G C 1.274 176.381 174.900 0.346 0.000 1.132 156 G CA 0.113 45.313 45.100 0.166 0.000 0.782 156 G HN 0.243 nan 8.290 nan 0.000 0.538 157 L N -0.340 121.057 121.223 0.291 0.000 2.529 157 L HA 0.313 4.613 4.340 -0.067 0.000 0.223 157 L C 2.465 179.498 176.870 0.271 0.000 1.113 157 L CA 0.899 55.942 54.840 0.337 0.000 0.861 157 L CB 0.101 42.295 42.059 0.224 0.000 1.012 157 L HN 0.170 nan 8.230 nan 0.000 0.461 158 Q N 0.185 120.110 119.800 0.208 0.000 2.124 158 Q HA -0.227 4.073 4.340 -0.067 0.000 0.202 158 Q C 2.128 178.237 176.000 0.182 0.000 0.977 158 Q CA 1.845 57.735 55.803 0.146 0.000 0.850 158 Q CB -0.046 28.751 28.738 0.098 0.000 0.901 158 Q HN 0.419 nan 8.270 nan 0.000 0.429 159 K N -1.120 119.450 120.400 0.283 0.000 2.152 159 K HA -0.124 4.156 4.320 -0.067 0.000 0.206 159 K C 1.868 178.668 176.600 0.333 0.000 1.048 159 K CA 1.347 57.830 56.287 0.328 0.000 0.933 159 K CB -0.045 32.717 32.500 0.436 0.000 0.721 159 K HN 0.073 nan 8.250 nan 0.000 0.447 160 V N 0.286 120.356 119.914 0.260 0.000 2.270 160 V HA -0.216 3.864 4.120 -0.067 0.000 0.245 160 V C 2.162 178.193 176.094 -0.106 0.000 1.043 160 V CA 1.436 63.738 62.300 0.002 0.000 1.014 160 V CB -0.298 31.580 31.823 0.092 0.000 0.645 160 V HN 0.074 nan 8.190 nan 0.000 0.447 161 V N 0.367 120.283 119.914 0.003 0.000 2.282 161 V HA -0.302 3.778 4.120 -0.067 0.000 0.249 161 V C 2.297 178.344 176.094 -0.078 0.000 1.057 161 V CA 2.337 64.612 62.300 -0.041 0.000 1.032 161 V CB -0.739 31.083 31.823 -0.002 0.000 0.645 161 V HN 0.559 nan 8.190 nan 0.000 0.447 162 D N -0.651 119.738 120.400 -0.019 0.000 2.218 162 D HA -0.120 4.480 4.640 -0.067 0.000 0.204 162 D C 1.900 178.172 176.300 -0.046 0.000 0.976 162 D CA 1.169 55.160 54.000 -0.015 0.000 0.853 162 D CB -0.064 40.757 40.800 0.036 0.000 0.939 162 D HN 0.375 nan 8.370 nan 0.000 0.481 163 V N 0.471 120.334 119.914 -0.084 0.000 3.406 163 V HA -0.001 4.079 4.120 -0.067 0.000 0.263 163 V C 2.073 178.031 176.094 -0.227 0.000 1.172 163 V CA 0.300 62.526 62.300 -0.124 0.000 1.140 163 V CB -0.158 31.604 31.823 -0.103 0.000 0.784 163 V HN 0.136 nan 8.190 nan 0.000 0.467 164 L N -0.333 120.710 121.223 -0.299 0.000 2.081 164 L HA -0.202 4.098 4.340 -0.067 0.000 0.212 164 L C 2.331 179.071 176.870 -0.216 0.000 1.080 164 L CA 1.926 56.554 54.840 -0.353 0.000 0.754 164 L CB -0.831 40.971 42.059 -0.428 0.000 0.893 164 L HN 0.320 nan 8.230 nan 0.000 0.433 165 D N -0.082 120.229 120.400 -0.147 0.000 2.182 165 D HA -0.157 4.443 4.640 -0.067 0.000 0.201 165 D C 2.316 178.562 176.300 -0.090 0.000 0.986 165 D CA 1.775 55.715 54.000 -0.099 0.000 0.847 165 D CB 0.034 40.793 40.800 -0.069 0.000 0.942 165 D HN 0.409 nan 8.370 nan 0.000 0.467 166 S N 0.046 115.687 115.700 -0.099 0.000 2.561 166 S HA -0.045 4.385 4.470 -0.067 0.000 0.225 166 S C 1.484 176.030 174.600 -0.090 0.000 0.977 166 S CA -0.049 58.102 58.200 -0.080 0.000 0.926 166 S CB -0.431 62.730 63.200 -0.065 0.000 0.769 166 S HN 0.437 nan 8.310 nan 0.000 0.533 167 I N -2.690 117.806 120.570 -0.123 0.000 3.241 167 I HA 0.512 4.642 4.170 -0.067 0.000 0.333 167 I C 1.017 177.076 176.117 -0.097 0.000 1.534 167 I CA -0.771 60.462 61.300 -0.112 0.000 0.979 167 I CB 0.431 38.343 38.000 -0.148 0.000 1.497 167 I HN -0.073 nan 8.210 nan 0.000 0.530 168 K N 1.713 122.064 120.400 -0.081 0.000 2.113 168 K HA -0.090 4.190 4.320 -0.067 0.000 0.208 168 K C 0.828 177.406 176.600 -0.036 0.000 1.047 168 K CA 1.974 58.224 56.287 -0.062 0.000 0.928 168 K CB 0.059 32.530 32.500 -0.048 0.000 0.716 168 K HN 0.722 nan 8.250 nan 0.000 0.446 169 T N -1.930 112.606 114.554 -0.031 0.000 2.932 169 T HA 0.247 4.557 4.350 -0.067 0.000 0.289 169 T C -0.655 174.030 174.700 -0.024 0.000 1.039 169 T CA -1.129 60.960 62.100 -0.018 0.000 1.024 169 T CB 1.878 70.737 68.868 -0.015 0.000 1.090 169 T HN 0.074 nan 8.240 nan 0.000 0.496 170 K N 0.216 120.601 120.400 -0.025 0.000 2.489 170 K HA 0.319 4.599 4.320 -0.067 0.000 0.278 170 K C 1.410 177.980 176.600 -0.049 0.000 1.000 170 K CA 1.280 57.538 56.287 -0.048 0.000 1.012 170 K CB -0.561 31.894 32.500 -0.075 0.000 0.903 170 K HN 1.170 nan 8.250 nan 0.000 0.485 171 G N 3.040 111.811 108.800 -0.049 0.000 2.217 171 G HA2 -0.250 3.669 3.960 -0.067 0.000 0.246 171 G HA3 -0.250 3.669 3.960 -0.067 0.000 0.246 171 G C -0.194 174.685 174.900 -0.036 0.000 0.990 171 G CA 0.065 45.139 45.100 -0.043 0.000 0.627 171 G HN 0.603 nan 8.290 nan 0.000 0.522 172 K N 1.257 121.635 120.400 -0.038 0.000 2.270 172 K HA 0.525 4.805 4.320 -0.067 0.000 0.276 172 K C 0.409 176.981 176.600 -0.046 0.000 1.023 172 K CA 0.695 56.958 56.287 -0.041 0.000 0.955 172 K CB 1.271 33.744 32.500 -0.046 0.000 0.975 172 K HN 0.631 nan 8.250 nan 0.000 0.471 173 S N -0.111 115.561 115.700 -0.047 0.000 2.618 173 S HA 0.827 5.257 4.470 -0.067 0.000 0.277 173 S C -1.396 173.175 174.600 -0.049 0.000 1.138 173 S CA -0.989 57.180 58.200 -0.053 0.000 0.844 173 S CB 2.200 65.375 63.200 -0.041 0.000 1.127 173 S HN 0.670 nan 8.310 nan 0.000 0.474 174 A N 1.017 123.806 122.820 -0.051 0.000 2.574 174 A HA 0.670 4.949 4.320 -0.067 0.000 0.297 174 A C -1.436 176.159 177.584 0.018 0.000 1.062 174 A CA -0.812 51.212 52.037 -0.023 0.000 0.686 174 A CB 0.996 19.974 19.000 -0.036 0.000 1.285 174 A HN 0.789 nan 8.150 nan 0.000 0.403 175 D N 0.443 120.867 120.400 0.039 0.000 2.455 175 D HA 0.331 4.930 4.640 -0.067 0.000 0.241 175 D C -1.095 175.303 176.300 0.163 0.000 1.138 175 D CA 1.370 55.406 54.000 0.059 0.000 0.877 175 D CB 0.618 41.434 40.800 0.026 0.000 1.187 175 D HN 0.355 nan 8.370 nan 0.000 0.451 176 F N 1.708 121.609 119.950 -0.082 0.000 2.946 176 F HA 0.073 4.566 4.527 -0.055 0.000 0.375 176 F C -0.302 175.453 175.800 -0.074 0.000 1.320 176 F CA -0.553 57.396 58.000 -0.084 0.000 1.181 176 F CB 0.424 39.339 39.000 -0.141 0.000 2.051 176 F HN 0.095 nan 8.300 nan 0.000 0.622 177 T N -1.030 113.395 114.554 -0.215 0.000 2.934 177 T HA 0.396 4.705 4.350 -0.067 0.000 0.283 177 T C 0.347 174.915 174.700 -0.220 0.000 1.005 177 T CA -0.236 61.759 62.100 -0.174 0.000 1.041 177 T CB 1.349 70.165 68.868 -0.088 0.000 1.042 177 T HN 0.488 nan 8.240 nan 0.000 0.505 178 N N -1.264 117.360 118.700 -0.125 0.000 2.776 178 N HA -0.179 4.521 4.740 -0.067 0.000 0.249 178 N C -1.007 174.455 175.510 -0.079 0.000 1.111 178 N CA 0.519 53.519 53.050 -0.083 0.000 0.711 178 N CB -1.891 36.550 38.487 -0.076 0.000 1.065 178 N HN 0.674 nan 8.380 nan 0.000 0.556 179 F N 1.417 121.239 119.950 -0.214 0.000 2.408 179 F HA 0.419 4.911 4.527 -0.059 0.000 0.344 179 F C 0.064 175.938 175.800 0.124 0.000 1.112 179 F CA -1.005 56.933 58.000 -0.104 0.000 1.096 179 F CB 0.930 39.835 39.000 -0.160 0.000 1.129 179 F HN -0.030 nan 8.300 nan 0.000 0.486 180 D N 8.269 128.230 120.400 -0.731 0.000 2.392 180 D HA 0.302 4.902 4.640 -0.067 0.000 0.228 180 D C -1.871 174.141 176.300 -0.480 0.000 1.074 180 D CA -2.589 51.185 54.000 -0.377 0.000 0.838 180 D CB 1.796 42.459 40.800 -0.229 0.000 1.067 180 D HN 0.290 nan 8.370 nan 0.000 0.511 181 P HA -0.054 nan 4.420 nan 0.000 0.230 181 P C 1.018 178.368 177.300 0.083 0.000 1.158 181 P CA 0.332 63.486 63.100 0.089 0.000 0.769 181 P CB 0.429 32.128 31.700 -0.001 0.000 0.807 182 R N -0.120 120.426 120.500 0.077 0.000 2.152 182 R HA -0.013 4.287 4.340 -0.067 0.000 0.232 182 R C 2.406 178.722 176.300 0.028 0.000 1.117 182 R CA 1.281 57.437 56.100 0.092 0.000 0.981 182 R CB -0.976 29.361 30.300 0.061 0.000 0.870 182 R HN 0.234 nan 8.270 nan 0.000 0.451 183 G N 0.304 109.088 108.800 -0.027 0.000 2.776 183 G HA2 -0.081 3.839 3.960 -0.067 0.000 0.209 183 G HA3 -0.081 3.839 3.960 -0.067 0.000 0.209 183 G C 1.086 176.026 174.900 0.067 0.000 1.145 183 G CA 0.122 45.223 45.100 0.002 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.104 121.165 121.223 0.076 0.000 2.693 184 L HA 0.391 4.690 4.340 -0.067 0.000 0.235 184 L C 0.440 177.344 176.870 0.057 0.000 1.127 184 L CA -0.219 54.674 54.840 0.089 0.000 0.914 184 L CB 0.163 42.251 42.059 0.048 0.000 1.193 184 L HN 0.041 nan 8.230 nan 0.000 0.502 185 L N 1.695 122.945 121.223 0.045 0.000 2.350 185 L HA 0.364 4.664 4.340 -0.067 0.000 0.275 185 L C -1.846 175.033 176.870 0.014 0.000 1.099 185 L CA -1.821 53.033 54.840 0.023 0.000 0.808 185 L CB 0.404 42.466 42.059 0.006 0.000 1.149 185 L HN -0.140 nan 8.230 nan 0.000 0.442 186 P HA 0.053 nan 4.420 nan 0.000 0.279 186 P C 0.176 177.466 177.300 -0.016 0.000 1.282 186 P CA -0.453 62.647 63.100 -0.001 0.000 0.788 186 P CB 0.949 32.645 31.700 -0.007 0.000 1.139 187 E N -0.180 120.008 120.200 -0.021 0.000 2.072 187 E HA -0.080 4.230 4.350 -0.067 0.000 0.191 187 E C 0.438 177.012 176.600 -0.043 0.000 0.985 187 E CA 0.656 57.039 56.400 -0.028 0.000 0.801 187 E CB 0.006 29.690 29.700 -0.026 0.000 0.750 187 E HN 0.369 nan 8.360 nan 0.000 0.452 188 S N -0.333 115.332 115.700 -0.057 0.000 2.541 188 S HA 0.297 4.726 4.470 -0.067 0.000 0.283 188 S C 0.348 174.905 174.600 -0.072 0.000 1.196 188 S CA -0.705 57.448 58.200 -0.078 0.000 1.062 188 S CB 1.104 64.231 63.200 -0.122 0.000 1.009 188 S HN 0.299 nan 8.310 nan 0.000 0.502 189 L N 2.889 124.080 121.223 -0.055 0.000 2.872 189 L HA 0.332 4.631 4.340 -0.067 0.000 0.245 189 L C -0.217 176.686 176.870 0.054 0.000 1.211 189 L CA -0.348 54.484 54.840 -0.014 0.000 1.013 189 L CB -0.078 41.972 42.059 -0.014 0.000 1.326 189 L HN 0.535 nan 8.230 nan 0.000 0.525 190 D N 1.239 121.595 120.400 -0.074 0.000 2.443 190 D HA 0.213 4.813 4.640 -0.067 0.000 0.239 190 D C -0.401 175.847 176.300 -0.087 0.000 1.136 190 D CA 0.744 54.654 54.000 -0.149 0.000 0.879 190 D CB 0.677 41.168 40.800 -0.514 0.000 1.195 190 D HN 0.141 nan 8.370 nan 0.000 0.443 191 Y N -1.430 118.841 120.300 -0.047 0.000 2.655 191 Y HA 0.635 5.145 4.550 -0.066 0.000 0.336 191 Y C -1.256 174.629 175.900 -0.024 0.000 1.154 191 Y CA -1.455 56.603 58.100 -0.070 0.000 1.055 191 Y CB 1.081 39.543 38.460 0.004 0.000 1.295 191 Y HN 0.229 nan 8.280 nan 0.000 0.465 192 W N 0.534 122.109 121.300 0.458 0.000 2.639 192 W HA 0.643 5.262 4.660 -0.068 0.000 0.347 192 W C -0.752 176.019 176.519 0.421 0.000 1.067 192 W CA -0.733 56.807 57.345 0.325 0.000 1.218 192 W CB 2.298 31.913 29.460 0.258 0.000 1.393 192 W HN 0.694 nan 8.180 nan 0.000 0.557 193 T N 2.007 116.917 114.554 0.594 0.000 2.933 193 T HA 0.646 4.956 4.350 -0.067 0.000 0.305 193 T C -1.694 173.269 174.700 0.438 0.000 1.092 193 T CA -0.216 62.151 62.100 0.444 0.000 1.008 193 T CB 1.348 70.419 68.868 0.339 0.000 1.102 193 T HN 0.334 nan 8.240 nan 0.000 0.469 194 Y N 1.719 122.151 120.300 0.221 0.000 2.677 194 Y HA 0.780 5.289 4.550 -0.068 0.000 0.334 194 Y C -3.305 172.721 175.900 0.210 0.000 1.196 194 Y CA -2.541 55.667 58.100 0.179 0.000 1.059 194 Y CB 0.534 39.083 38.460 0.148 0.000 1.315 194 Y HN 0.402 nan 8.280 nan 0.000 0.455 195 P HA 0.558 nan 4.420 nan 0.000 0.292 195 P C -0.473 176.886 177.300 0.099 0.000 1.287 195 P CA 0.301 63.423 63.100 0.038 0.000 0.800 195 P CB 1.915 33.676 31.700 0.102 0.000 0.945 196 G N 1.494 110.351 108.800 0.095 0.000 2.896 196 G HA2 0.639 4.559 3.960 -0.067 0.000 0.247 196 G HA3 0.639 4.559 3.960 -0.067 0.000 0.247 196 G C -1.016 174.047 174.900 0.273 0.000 1.187 196 G CA -0.390 44.879 45.100 0.281 0.000 0.837 196 G HN 0.630 nan 8.290 nan 0.000 0.559 197 S N -1.442 114.486 115.700 0.378 0.000 2.740 197 S HA 0.741 5.171 4.470 -0.067 0.000 0.300 197 S C -0.418 174.403 174.600 0.368 0.000 1.147 197 S CA -0.765 57.596 58.200 0.269 0.000 0.871 197 S CB 1.142 64.450 63.200 0.181 0.000 1.173 197 S HN 0.612 nan 8.310 nan 0.000 0.510 198 L N 1.450 122.790 121.223 0.194 0.000 2.461 198 L HA 0.256 4.556 4.340 -0.067 0.000 0.272 198 L C 1.704 178.699 176.870 0.209 0.000 1.197 198 L CA 0.153 55.107 54.840 0.190 0.000 0.836 198 L CB 0.872 42.958 42.059 0.044 0.000 1.105 198 L HN 1.114 nan 8.230 nan 0.000 0.477 199 T N -3.383 111.338 114.554 0.279 0.000 3.069 199 T HA 0.089 4.399 4.350 -0.067 0.000 0.252 199 T C 0.506 175.320 174.700 0.191 0.000 1.053 199 T CA 0.066 62.320 62.100 0.257 0.000 0.964 199 T CB -0.172 68.861 68.868 0.275 0.000 1.005 199 T HN 0.713 nan 8.240 nan 0.000 0.532 200 T N -0.775 113.746 114.554 -0.055 0.000 2.924 200 T HA 0.650 4.960 4.350 -0.067 0.000 0.291 200 T C -3.342 170.785 174.700 -0.955 0.000 1.045 200 T CA -2.497 59.242 62.100 -0.601 0.000 1.015 200 T CB 1.532 70.152 68.868 -0.413 0.000 1.103 200 T HN -0.227 nan 8.240 nan 0.000 0.496 201 P HA 0.126 nan 4.420 nan 0.000 0.264 201 P C -1.651 174.985 177.300 -1.105 0.000 1.183 201 P CA -0.971 61.028 63.100 -1.835 0.000 0.763 201 P CB 0.093 30.006 31.700 -2.977 0.000 0.807 202 P HA 0.083 nan 4.420 nan 0.000 0.253 202 P C 0.153 177.195 177.300 -0.429 0.000 1.260 202 P CA 0.202 62.886 63.100 -0.693 0.000 0.800 202 P CB -0.040 31.505 31.700 -0.258 0.000 1.162 203 L N -2.571 118.422 121.223 -0.384 0.000 3.839 203 L HA -0.210 4.090 4.340 -0.067 0.000 0.416 203 L C 0.339 177.178 176.870 -0.052 0.000 1.195 203 L CA 0.108 54.851 54.840 -0.162 0.000 0.946 203 L CB -2.368 39.616 42.059 -0.124 0.000 1.891 203 L HN 0.088 nan 8.230 nan 0.000 0.963 204 L N 0.730 121.917 121.223 -0.060 0.000 2.490 204 L HA 0.036 4.336 4.340 -0.067 0.000 0.274 204 L C 1.271 178.143 176.870 0.003 0.000 1.201 204 L CA 0.336 55.156 54.840 -0.033 0.000 0.869 204 L CB 0.233 42.252 42.059 -0.068 0.000 1.123 204 L HN 0.156 nan 8.230 nan 0.000 0.484 205 E N 2.565 122.773 120.200 0.014 0.000 2.110 205 E HA 0.058 4.368 4.350 -0.067 0.000 0.300 205 E C 0.215 176.824 176.600 0.015 0.000 1.278 205 E CA -0.230 56.195 56.400 0.040 0.000 1.365 205 E CB 0.036 29.766 29.700 0.049 0.000 1.283 205 E HN 0.718 nan 8.360 nan 0.000 0.490 206 C N -1.225 118.073 119.300 -0.002 0.000 3.386 206 C HA 0.396 4.816 4.460 -0.067 0.000 0.279 206 C C 0.427 175.400 174.990 -0.028 0.000 1.508 206 C CA -0.683 58.316 59.018 -0.031 0.000 1.801 206 C CB -1.013 26.677 27.740 -0.082 0.000 2.798 206 C HN 0.127 nan 8.230 nan 0.000 0.605 207 V N 1.913 121.803 119.914 -0.041 0.000 2.483 207 V HA 0.472 4.552 4.120 -0.067 0.000 0.295 207 V C 0.143 176.130 176.094 -0.178 0.000 1.035 207 V CA 0.299 62.496 62.300 -0.172 0.000 0.896 207 V CB 1.712 33.313 31.823 -0.368 0.000 0.986 207 V HN 0.427 nan 8.190 nan 0.000 0.447 208 T N 4.374 118.782 114.554 -0.244 0.000 2.762 208 T HA 0.296 4.605 4.350 -0.067 0.000 0.303 208 T C -0.480 174.001 174.700 -0.364 0.000 0.977 208 T CA -0.039 61.922 62.100 -0.231 0.000 0.961 208 T CB 0.038 68.781 68.868 -0.209 0.000 0.944 208 T HN 0.572 nan 8.240 nan 0.000 0.481 209 W N 3.341 124.419 121.300 -0.370 0.000 2.261 209 W HA 0.557 5.175 4.660 -0.071 0.000 0.323 209 W C 0.072 176.459 176.519 -0.219 0.000 1.243 209 W CA -0.714 56.429 57.345 -0.336 0.000 1.210 209 W CB 0.593 29.699 29.460 -0.589 0.000 1.149 209 W HN 0.459 nan 8.180 nan 0.000 0.562 210 I N 4.297 124.904 120.570 0.062 0.000 2.493 210 I HA 0.167 4.297 4.170 -0.067 0.000 0.279 210 I C -0.890 175.297 176.117 0.117 0.000 1.045 210 I CA -0.754 60.546 61.300 0.000 0.000 1.106 210 I CB 0.869 38.694 38.000 -0.291 0.000 1.216 210 I HN -0.094 nan 8.210 nan 0.000 0.459 211 V N 6.825 126.890 119.914 0.252 0.000 2.370 211 V HA 0.391 4.471 4.120 -0.067 0.000 0.279 211 V C 0.331 176.587 176.094 0.269 0.000 1.029 211 V CA -0.571 61.847 62.300 0.197 0.000 0.870 211 V CB 1.639 33.554 31.823 0.153 0.000 0.984 211 V HN 0.469 nan 8.190 nan 0.000 0.451 212 L N 4.520 125.803 121.223 0.101 0.000 2.349 212 L HA 0.355 4.655 4.340 -0.067 0.000 0.275 212 L C 1.619 178.552 176.870 0.104 0.000 1.115 212 L CA -0.197 54.681 54.840 0.062 0.000 0.820 212 L CB 0.637 42.695 42.059 -0.001 0.000 1.135 212 L HN 0.695 nan 8.230 nan 0.000 0.445 213 K N 2.242 122.563 120.400 -0.131 0.000 2.097 213 K HA -0.078 4.201 4.320 -0.067 0.000 0.205 213 K C 0.639 177.253 176.600 0.024 0.000 1.050 213 K CA 1.014 57.168 56.287 -0.222 0.000 0.938 213 K CB 0.283 32.302 32.500 -0.801 0.000 0.718 213 K HN 0.638 nan 8.250 nan 0.000 0.442 214 E N 1.828 122.001 120.200 -0.045 0.000 2.167 214 E HA 0.198 4.508 4.350 -0.067 0.000 0.284 214 E C -2.451 174.171 176.600 0.038 0.000 1.016 214 E CA -2.785 53.611 56.400 -0.007 0.000 0.817 214 E CB 1.242 30.909 29.700 -0.056 0.000 1.080 214 E HN 0.084 nan 8.360 nan 0.000 0.397 215 P HA 0.188 nan 4.420 nan 0.000 0.276 215 P C -0.491 176.834 177.300 0.042 0.000 1.252 215 P CA -0.240 62.872 63.100 0.021 0.000 0.802 215 P CB 0.540 32.201 31.700 -0.065 0.000 1.035 216 I N -2.125 118.481 120.570 0.060 0.000 2.607 216 I HA 0.670 4.800 4.170 -0.067 0.000 0.305 216 I C -0.094 176.068 176.117 0.074 0.000 0.995 216 I CA -0.902 60.437 61.300 0.065 0.000 1.148 216 I CB 1.963 40.010 38.000 0.079 0.000 1.323 216 I HN 0.243 nan 8.210 nan 0.000 0.461 217 S N 4.136 119.872 115.700 0.061 0.000 2.549 217 S HA 0.796 5.226 4.470 -0.067 0.000 0.297 217 S C -0.277 174.345 174.600 0.037 0.000 1.115 217 S CA -0.544 57.689 58.200 0.055 0.000 1.059 217 S CB 1.709 64.937 63.200 0.047 0.000 1.046 217 S HN 0.960 nan 8.310 nan 0.000 0.506 218 V N 0.053 119.975 119.914 0.014 0.000 2.960 218 V HA 0.907 4.986 4.120 -0.067 0.000 0.315 218 V C 0.121 176.184 176.094 -0.051 0.000 1.087 218 V CA -0.677 61.601 62.300 -0.036 0.000 0.982 218 V CB 1.260 33.020 31.823 -0.105 0.000 1.039 218 V HN 1.191 nan 8.190 nan 0.000 0.437 219 S N 0.997 116.653 115.700 -0.074 0.000 2.652 219 S HA 0.329 4.758 4.470 -0.067 0.000 0.270 219 S C 1.347 175.886 174.600 -0.101 0.000 1.243 219 S CA 0.308 58.469 58.200 -0.066 0.000 0.999 219 S CB 1.267 64.436 63.200 -0.052 0.000 0.973 219 S HN 1.466 nan 8.310 nan 0.000 0.544 220 S N 0.587 116.243 115.700 -0.072 0.000 2.383 220 S HA -0.155 4.275 4.470 -0.067 0.000 0.229 220 S C 1.468 176.006 174.600 -0.103 0.000 1.030 220 S CA 1.712 59.866 58.200 -0.077 0.000 1.002 220 S CB -0.802 62.372 63.200 -0.043 0.000 0.829 220 S HN 0.784 nan 8.310 nan 0.000 0.467 221 E N 1.079 121.224 120.200 -0.091 0.000 2.106 221 E HA -0.073 4.237 4.350 -0.067 0.000 0.192 221 E C 2.359 178.874 176.600 -0.142 0.000 0.984 221 E CA 1.143 57.488 56.400 -0.092 0.000 0.806 221 E CB -0.236 29.425 29.700 -0.065 0.000 0.750 221 E HN 0.644 nan 8.360 nan 0.000 0.458 222 Q N -0.075 119.616 119.800 -0.182 0.000 2.046 222 Q HA -0.101 4.198 4.340 -0.067 0.000 0.200 222 Q C 2.210 177.901 176.000 -0.515 0.000 0.975 222 Q CA 1.495 57.131 55.803 -0.278 0.000 0.836 222 Q CB -0.033 28.554 28.738 -0.251 0.000 0.896 222 Q HN 0.184 nan 8.270 nan 0.000 0.428 223 V N 1.183 120.785 119.914 -0.520 0.000 2.515 223 V HA -0.222 3.858 4.120 -0.067 0.000 0.250 223 V C 2.184 178.044 176.094 -0.391 0.000 1.058 223 V CA 1.191 63.080 62.300 -0.686 0.000 1.064 223 V CB -0.503 31.081 31.823 -0.399 0.000 0.675 223 V HN 0.337 nan 8.190 nan 0.000 0.461 224 L N -0.289 120.801 121.223 -0.222 0.000 2.043 224 L HA -0.243 4.057 4.340 -0.067 0.000 0.212 224 L C 2.627 179.440 176.870 -0.096 0.000 1.075 224 L CA 1.820 56.592 54.840 -0.112 0.000 0.752 224 L CB -0.539 41.475 42.059 -0.075 0.000 0.891 224 L HN 0.292 nan 8.230 nan 0.000 0.432 225 K N -0.929 119.396 120.400 -0.126 0.000 2.209 225 K HA -0.145 4.135 4.320 -0.067 0.000 0.204 225 K C 2.040 178.618 176.600 -0.036 0.000 1.048 225 K CA 1.006 57.247 56.287 -0.076 0.000 0.940 225 K CB -0.119 32.333 32.500 -0.081 0.000 0.729 225 K HN 0.115 nan 8.250 nan 0.000 0.451 226 F N 1.511 121.221 119.950 -0.400 0.000 2.134 226 F HA -0.111 4.383 4.527 -0.055 0.000 0.299 226 F C 1.984 177.572 175.800 -0.353 0.000 1.097 226 F CA 1.120 58.718 58.000 -0.670 0.000 1.264 226 F CB -0.655 37.537 39.000 -1.346 0.000 1.001 226 F HN -0.047 nan 8.300 nan 0.000 0.479 227 R N 0.322 120.851 120.500 0.048 0.000 2.328 227 R HA -0.083 4.217 4.340 -0.067 0.000 0.207 227 R C 1.594 177.968 176.300 0.123 0.000 1.056 227 R CA 0.531 56.759 56.100 0.214 0.000 1.016 227 R CB -0.213 30.186 30.300 0.166 0.000 0.872 227 R HN 0.307 nan 8.270 nan 0.000 0.471 228 K N 0.258 120.688 120.400 0.050 0.000 2.393 228 K HA 0.129 4.409 4.320 -0.067 0.000 0.193 228 K C 0.643 177.247 176.600 0.007 0.000 1.026 228 K CA 0.135 56.432 56.287 0.017 0.000 1.064 228 K CB 0.342 32.833 32.500 -0.015 0.000 0.833 228 K HN 0.106 nan 8.250 nan 0.000 0.521 229 L N 1.263 122.502 121.223 0.027 0.000 2.476 229 L HA 0.058 4.357 4.340 -0.067 0.000 0.255 229 L C 0.096 176.957 176.870 -0.016 0.000 1.218 229 L CA -0.018 54.829 54.840 0.011 0.000 0.819 229 L CB 0.348 42.452 42.059 0.075 0.000 1.119 229 L HN 0.121 nan 8.230 nan 0.000 0.485 230 N N -0.702 117.982 118.700 -0.026 0.000 2.238 230 N HA 0.266 4.965 4.740 -0.067 0.000 0.302 230 N C -0.109 175.403 175.510 0.003 0.000 1.072 230 N CA -0.705 52.330 53.050 -0.024 0.000 0.792 230 N CB 1.813 40.309 38.487 0.016 0.000 1.425 230 N HN 0.333 nan 8.380 nan 0.000 0.478 231 F N 0.659 120.622 119.950 0.022 0.000 2.234 231 F HA -0.042 4.422 4.527 -0.105 0.000 0.296 231 F C 1.676 177.436 175.800 -0.066 0.000 1.089 231 F CA 0.392 58.376 58.000 -0.028 0.000 1.343 231 F CB -0.250 38.750 39.000 -0.000 0.000 1.040 231 F HN 0.504 nan 8.300 nan 0.000 0.498 232 N N 0.831 119.629 118.700 0.163 0.000 2.399 232 N HA 0.141 4.841 4.740 -0.067 0.000 0.250 232 N C 0.437 175.958 175.510 0.019 0.000 1.272 232 N CA 0.334 53.423 53.050 0.065 0.000 0.928 232 N CB 0.610 39.136 38.487 0.063 0.000 1.158 232 N HN 0.109 nan 8.380 nan 0.000 0.463 233 G N -0.671 108.125 108.800 -0.006 0.000 2.537 233 G HA2 0.129 4.049 3.960 -0.067 0.000 0.273 233 G HA3 0.129 4.049 3.960 -0.067 0.000 0.273 233 G C -0.413 174.482 174.900 -0.009 0.000 1.189 233 G CA -0.573 44.516 45.100 -0.019 0.000 0.881 233 G HN 0.756 nan 8.290 nan 0.000 0.535 234 E N -0.415 119.777 120.200 -0.014 0.000 2.465 234 E HA 0.318 4.627 4.350 -0.067 0.000 0.260 234 E C 1.346 177.942 176.600 -0.008 0.000 0.980 234 E CA 1.019 57.413 56.400 -0.011 0.000 0.927 234 E CB 0.011 29.703 29.700 -0.015 0.000 0.934 234 E HN 1.062 nan 8.360 nan 0.000 0.459 235 G N 3.428 112.226 108.800 -0.003 0.000 2.143 235 G HA2 -0.301 3.618 3.960 -0.067 0.000 0.248 235 G HA3 -0.301 3.618 3.960 -0.067 0.000 0.248 235 G C -0.115 174.786 174.900 0.002 0.000 0.991 235 G CA 0.526 45.625 45.100 -0.002 0.000 0.689 235 G HN 0.586 nan 8.290 nan 0.000 0.522 236 E N 0.321 120.524 120.200 0.005 0.000 2.232 236 E HA 0.523 4.833 4.350 -0.067 0.000 0.265 236 E C -2.361 174.250 176.600 0.018 0.000 1.001 236 E CA -2.189 54.217 56.400 0.009 0.000 0.870 236 E CB 1.069 30.775 29.700 0.010 0.000 1.175 236 E HN 0.116 nan 8.360 nan 0.000 0.407 237 P HA -0.036 nan 4.420 nan 0.000 0.268 237 P C -0.878 176.448 177.300 0.043 0.000 1.204 237 P CA 0.150 63.268 63.100 0.030 0.000 0.768 237 P CB 0.393 32.111 31.700 0.030 0.000 0.842 238 E N 2.518 122.745 120.200 0.044 0.000 2.299 238 E HA 0.037 4.347 4.350 -0.067 0.000 0.272 238 E C -0.613 176.034 176.600 0.079 0.000 1.043 238 E CA -0.143 56.289 56.400 0.054 0.000 0.895 238 E CB 0.246 29.971 29.700 0.041 0.000 1.011 238 E HN 0.380 nan 8.360 nan 0.000 0.432 239 E N 5.213 125.479 120.200 0.111 0.000 2.235 239 E HA 0.245 4.554 4.350 -0.067 0.000 0.252 239 E C -0.553 176.138 176.600 0.151 0.000 0.886 239 E CA -0.469 56.035 56.400 0.174 0.000 0.767 239 E CB 1.201 31.065 29.700 0.274 0.000 1.205 239 E HN 0.438 nan 8.360 nan 0.000 0.421 240 L N 2.839 124.115 121.223 0.089 0.000 2.490 240 L HA 0.109 4.408 4.340 -0.067 0.000 0.274 240 L C 0.585 177.312 176.870 -0.238 0.000 1.201 240 L CA 0.203 55.039 54.840 -0.007 0.000 0.869 240 L CB 0.247 42.333 42.059 0.046 0.000 1.123 240 L HN 0.575 nan 8.230 nan 0.000 0.484 241 M N 5.919 125.254 119.600 -0.441 0.000 2.383 241 M HA 0.361 4.801 4.480 -0.067 0.000 0.337 241 M C -0.799 175.270 176.300 -0.385 0.000 1.422 241 M CA -0.324 54.337 55.300 -1.066 0.000 1.333 241 M CB -0.016 32.226 32.600 -0.595 0.000 1.488 241 M HN 0.466 nan 8.290 nan 0.000 0.454 242 V N 1.225 120.913 119.914 -0.377 0.000 3.049 242 V HA 0.546 4.626 4.120 -0.067 0.000 0.309 242 V C -0.461 175.593 176.094 -0.067 0.000 1.148 242 V CA -0.960 61.294 62.300 -0.077 0.000 0.990 242 V CB 1.954 33.862 31.823 0.142 0.000 1.039 242 V HN 0.774 nan 8.190 nan 0.000 0.430 243 D N 2.226 122.620 120.400 -0.011 0.000 2.723 243 D HA -0.152 4.448 4.640 -0.067 0.000 0.236 243 D C 0.227 176.307 176.300 -0.366 0.000 1.138 243 D CA 1.413 55.433 54.000 0.032 0.000 0.676 243 D CB -0.870 39.951 40.800 0.036 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.507 118.919 118.700 -0.481 0.000 3.052 244 N HA 0.086 4.786 4.740 -0.067 0.000 0.302 244 N C -0.109 175.107 175.510 -0.489 0.000 1.332 244 N CA -0.539 51.841 53.050 -1.116 0.000 1.129 244 N CB -0.464 37.569 38.487 -0.756 0.000 1.436 244 N HN 0.425 nan 8.380 nan 0.000 0.536 245 W N -0.544 120.632 121.300 -0.206 0.000 2.844 245 W HA 0.539 5.159 4.660 -0.067 0.000 0.340 245 W C -0.534 176.119 176.519 0.224 0.000 1.093 245 W CA -1.069 56.333 57.345 0.096 0.000 1.212 245 W CB 0.807 30.313 29.460 0.077 0.000 1.422 245 W HN -0.097 nan 8.180 nan 0.000 0.515 246 R N 3.399 124.156 120.500 0.428 0.000 2.368 246 R HA 0.438 4.737 4.340 -0.067 0.000 0.302 246 R C -2.218 174.255 176.300 0.289 0.000 1.002 246 R CA -1.500 54.730 56.100 0.216 0.000 0.929 246 R CB 1.367 31.791 30.300 0.206 0.000 1.073 246 R HN 0.119 nan 8.270 nan 0.000 0.464 247 P HA 0.076 nan 4.420 nan 0.000 0.274 247 P C -1.032 176.313 177.300 0.074 0.000 1.237 247 P CA -0.332 62.918 63.100 0.249 0.000 0.793 247 P CB 0.639 32.431 31.700 0.153 0.000 0.977 248 A N 2.269 125.113 122.820 0.040 0.000 2.540 248 A HA 0.114 4.394 4.320 -0.067 0.000 0.239 248 A C 0.391 177.948 177.584 -0.046 0.000 1.061 248 A CA 0.286 52.296 52.037 -0.044 0.000 0.758 248 A CB -0.487 18.477 19.000 -0.060 0.000 0.991 248 A HN 0.425 nan 8.150 nan 0.000 0.502 249 Q N 1.037 120.799 119.800 -0.063 0.000 2.241 249 Q HA 0.491 4.791 4.340 -0.067 0.000 0.262 249 Q C -2.504 173.465 176.000 -0.052 0.000 1.014 249 Q CA -2.104 53.672 55.803 -0.045 0.000 0.885 249 Q CB 0.274 28.999 28.738 -0.022 0.000 1.311 249 Q HN 0.481 nan 8.270 nan 0.000 0.461 250 P HA 0.009 nan 4.420 nan 0.000 0.268 250 P C 0.517 177.796 177.300 -0.035 0.000 1.204 250 P CA -0.093 62.984 63.100 -0.037 0.000 0.768 250 P CB 0.504 32.189 31.700 -0.025 0.000 0.842 251 L N 3.644 124.837 121.223 -0.050 0.000 2.141 251 L HA -0.100 4.200 4.340 -0.067 0.000 0.209 251 L C 1.151 178.016 176.870 -0.009 0.000 1.094 251 L CA 1.621 56.430 54.840 -0.051 0.000 0.763 251 L CB -0.734 41.275 42.059 -0.084 0.000 0.908 251 L HN 0.440 nan 8.230 nan 0.000 0.437 252 K N -1.099 119.297 120.400 -0.008 0.000 1.844 252 K HA -0.391 3.889 4.320 -0.067 0.000 0.160 252 K C 0.514 177.123 176.600 0.014 0.000 1.448 252 K CA 1.791 58.082 56.287 0.007 0.000 0.446 252 K CB -1.243 31.267 32.500 0.017 0.000 0.635 252 K HN 0.311 nan 8.250 nan 0.000 0.848 253 N N 1.598 120.314 118.700 0.026 0.000 2.843 253 N HA 0.069 4.769 4.740 -0.067 0.000 0.284 253 N C -0.978 174.558 175.510 0.043 0.000 1.274 253 N CA -0.038 53.030 53.050 0.029 0.000 1.045 253 N CB 0.164 38.669 38.487 0.029 0.000 1.370 253 N HN 0.130 nan 8.380 nan 0.000 0.525 254 R N 0.262 120.789 120.500 0.045 0.000 2.740 254 R HA 0.277 4.577 4.340 -0.067 0.000 0.282 254 R C -0.778 175.554 176.300 0.054 0.000 0.969 254 R CA -0.810 55.334 56.100 0.073 0.000 0.918 254 R CB 1.881 32.255 30.300 0.124 0.000 1.175 254 R HN 0.246 nan 8.270 nan 0.000 0.464 255 Q N 2.790 122.636 119.800 0.077 0.000 2.312 255 Q HA 0.442 4.742 4.340 -0.067 0.000 0.263 255 Q C -1.130 174.932 176.000 0.103 0.000 0.995 255 Q CA -0.587 55.254 55.803 0.064 0.000 0.853 255 Q CB 1.413 30.184 28.738 0.055 0.000 1.300 255 Q HN 0.555 nan 8.270 nan 0.000 0.448 256 I N 3.661 124.273 120.570 0.070 0.000 2.331 256 I HA 0.304 4.434 4.170 -0.067 0.000 0.292 256 I C -0.122 176.083 176.117 0.147 0.000 0.998 256 I CA -0.582 60.792 61.300 0.122 0.000 1.267 256 I CB 1.161 39.166 38.000 0.008 0.000 1.386 256 I HN 0.549 nan 8.210 nan 0.000 0.476 257 K N 5.247 125.765 120.400 0.197 0.000 2.123 257 K HA 0.791 5.071 4.320 -0.067 0.000 0.259 257 K C -0.632 176.066 176.600 0.163 0.000 0.960 257 K CA -0.726 55.639 56.287 0.130 0.000 0.872 257 K CB 2.162 34.712 32.500 0.083 0.000 1.079 257 K HN 0.644 nan 8.250 nan 0.000 0.440 258 A N 0.663 123.484 122.820 0.001 0.000 2.340 258 A HA 0.300 4.580 4.320 -0.067 0.000 0.331 258 A C 0.624 177.985 177.584 -0.373 0.000 1.140 258 A CA -0.654 51.234 52.037 -0.248 0.000 0.801 258 A CB 1.064 19.749 19.000 -0.526 0.000 1.234 258 A HN 0.758 nan 8.150 nan 0.000 0.469 259 S N 0.349 115.724 115.700 -0.542 0.000 2.593 259 S HA 0.367 4.797 4.470 -0.067 0.000 0.217 259 S C 0.128 174.729 174.600 0.002 0.000 0.966 259 S CA 0.301 58.225 58.200 -0.460 0.000 0.914 259 S CB -0.819 61.764 63.200 -1.028 0.000 0.776 259 S HN 1.210 nan 8.310 nan 0.000 0.523 260 F N 0.076 120.019 119.950 -0.012 0.000 2.692 260 F HA 0.852 5.338 4.527 -0.067 0.000 0.320 260 F C -0.847 174.856 175.800 -0.162 0.000 1.123 260 F CA -1.361 56.602 58.000 -0.062 0.000 0.961 260 F CB 1.106 39.990 39.000 -0.194 0.000 1.383 260 F HN 0.025 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.234 120.400 -0.277 0.000 2.780 261 K HA 0.000 4.280 4.320 -0.067 0.000 0.191 261 K CA 0.000 56.092 56.287 -0.326 0.000 0.838 261 K CB 0.000 32.128 32.500 -0.620 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543