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 3nh5_1_A DATA FIRST_RESID 7 DATA SEQUENCE SREPLLRVAV TGGTHGNEMC GVYLARYWLQ NPGELQRPSF SAMPVLANPA DATA SEQUENCE ATAACCRYLD RDLNRSCTLT FLGSTATPDD PYEVKRAREL NQLLGPKGTG DATA SEQUENCE QAFDFTLDLH NTTANTGVCL ISESNISFNL HLCHYLQRQN PGMPCRLFLY DATA SEQUENCE EPAGTETFSV ESISKNGICL AMGPQPQGVL RADLFSRMRA LVASILDFIE DATA SEQUENCE LFNQGMDLPA FEMDIYRNLG SVDFPRTADG DLAGTVHPQL QDHDFEPLRP DATA SEQUENCE GEPIFKLFSG EDVLYEGDSI VYPVFINEAA YYEKHVAFLK SEKIRVTVPA DATA SEQUENCE LLRLTP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.569 174.600 -0.052 0.000 1.055 7 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 7 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 8 R N 1.966 122.410 120.500 -0.093 0.000 2.449 8 R HA 0.145 4.433 4.340 -0.087 0.000 0.296 8 R C -0.477 175.753 176.300 -0.115 0.000 1.047 8 R CA 0.169 56.192 56.100 -0.129 0.000 1.018 8 R CB 0.370 30.487 30.300 -0.304 0.000 0.962 8 R HN 0.723 nan 8.270 nan 0.000 0.428 9 E N 6.278 126.453 120.200 -0.042 0.000 2.194 9 E HA 0.199 4.497 4.350 -0.087 0.000 0.284 9 E C -2.102 174.502 176.600 0.007 0.000 1.035 9 E CA -1.928 54.456 56.400 -0.027 0.000 0.836 9 E CB 1.178 30.875 29.700 -0.004 0.000 1.070 9 E HN 0.522 nan 8.360 nan 0.000 0.401 10 P HA 0.061 nan 4.420 nan 0.000 0.272 10 P C -0.706 176.585 177.300 -0.015 0.000 1.230 10 P CA -0.154 62.934 63.100 -0.019 0.000 0.788 10 P CB 0.581 32.242 31.700 -0.065 0.000 0.949 11 L N 2.752 123.939 121.223 -0.061 0.000 2.255 11 L HA 0.291 4.579 4.340 -0.087 0.000 0.289 11 L C 1.091 177.786 176.870 -0.292 0.000 1.046 11 L CA -0.150 54.563 54.840 -0.212 0.000 0.816 11 L CB 0.276 42.124 42.059 -0.351 0.000 1.197 11 L HN 0.377 nan 8.230 nan 0.000 0.427 12 L N 2.432 123.544 121.223 -0.185 0.000 2.685 12 L HA 0.256 4.544 4.340 -0.087 0.000 0.235 12 L C 0.741 177.539 176.870 -0.121 0.000 1.070 12 L CA 0.053 54.830 54.840 -0.105 0.000 0.888 12 L CB 0.329 42.345 42.059 -0.071 0.000 1.203 12 L HN 0.542 nan 8.230 nan 0.000 0.499 13 R N 0.962 121.301 120.500 -0.269 0.000 2.278 13 R HA 0.497 4.785 4.340 -0.087 0.000 0.322 13 R C -1.234 174.870 176.300 -0.326 0.000 1.058 13 R CA -0.183 55.556 56.100 -0.602 0.000 0.991 13 R CB 1.745 31.385 30.300 -1.101 0.000 1.140 13 R HN -0.135 nan 8.270 nan 0.000 0.518 14 V N 2.029 122.017 119.914 0.124 0.000 2.531 14 V HA 0.673 4.741 4.120 -0.087 0.000 0.301 14 V C -0.316 176.117 176.094 0.564 0.000 1.034 14 V CA -0.823 61.721 62.300 0.406 0.000 0.865 14 V CB 1.839 33.820 31.823 0.263 0.000 0.995 14 V HN 0.795 nan 8.190 nan 0.000 0.424 15 A N 4.346 127.454 122.820 0.480 0.000 2.355 15 A HA 0.910 5.178 4.320 -0.087 0.000 0.324 15 A C -0.982 176.708 177.584 0.176 0.000 1.117 15 A CA -0.606 51.567 52.037 0.228 0.000 0.785 15 A CB 1.873 20.811 19.000 -0.104 0.000 1.254 15 A HN 0.676 nan 8.150 nan 0.000 0.453 16 V N 2.376 122.373 119.914 0.138 0.000 2.378 16 V HA 0.508 4.576 4.120 -0.087 0.000 0.288 16 V C 0.214 176.400 176.094 0.154 0.000 1.016 16 V CA -0.272 62.122 62.300 0.157 0.000 0.840 16 V CB 1.343 33.252 31.823 0.143 0.000 0.994 16 V HN 1.030 nan 8.190 nan 0.000 0.431 17 T N 1.714 116.336 114.554 0.113 0.000 2.795 17 T HA 0.804 5.102 4.350 -0.087 0.000 0.282 17 T C 0.188 174.930 174.700 0.070 0.000 0.980 17 T CA -0.444 61.695 62.100 0.066 0.000 1.012 17 T CB 1.777 70.644 68.868 -0.002 0.000 0.936 17 T HN 0.858 nan 8.240 nan 0.000 0.457 18 G N -0.350 108.483 108.800 0.054 0.000 2.569 18 G HA2 0.606 4.514 3.960 -0.087 0.000 0.300 18 G HA3 0.606 4.514 3.960 -0.087 0.000 0.300 18 G C 0.723 175.595 174.900 -0.046 0.000 1.269 18 G CA -0.595 44.511 45.100 0.010 0.000 0.959 18 G HN 1.690 nan 8.290 nan 0.000 0.478 19 G N -0.549 108.203 108.800 -0.079 0.000 2.179 19 G HA2 -0.290 3.618 3.960 -0.087 0.000 0.257 19 G HA3 -0.290 3.618 3.960 -0.087 0.000 0.257 19 G C 1.225 176.072 174.900 -0.088 0.000 1.010 19 G CA 1.226 46.284 45.100 -0.069 0.000 0.736 19 G HN 1.026 nan 8.290 nan 0.000 0.513 20 T N -0.315 114.124 114.554 -0.193 0.000 2.759 20 T HA -0.065 4.233 4.350 -0.087 0.000 0.269 20 T C 1.014 175.546 174.700 -0.279 0.000 1.042 20 T CA 1.817 63.760 62.100 -0.261 0.000 1.140 20 T CB -0.125 68.509 68.868 -0.390 0.000 0.864 20 T HN 0.765 nan 8.240 nan 0.000 0.455 21 H N -0.955 118.100 119.070 -0.025 0.000 2.504 21 H HA 0.470 4.974 4.556 -0.086 0.000 0.322 21 H C 1.313 176.644 175.328 0.005 0.000 1.055 21 H CA -0.576 55.496 56.048 0.039 0.000 1.231 21 H CB 1.446 31.254 29.762 0.077 0.000 1.417 21 H HN 0.162 nan 8.280 nan 0.000 0.472 22 G N 2.166 111.043 108.800 0.128 0.000 2.509 22 G HA2 -0.252 3.656 3.960 -0.087 0.000 0.218 22 G HA3 -0.252 3.656 3.960 -0.087 0.000 0.218 22 G C 0.964 175.880 174.900 0.025 0.000 1.124 22 G CA 0.519 45.645 45.100 0.044 0.000 0.776 22 G HN 0.671 nan 8.290 nan 0.000 0.547 23 N N 0.034 118.761 118.700 0.045 0.000 2.238 23 N HA 0.087 4.775 4.740 -0.087 0.000 0.222 23 N C -0.143 175.397 175.510 0.050 0.000 1.133 23 N CA -0.300 52.768 53.050 0.029 0.000 0.854 23 N CB 0.204 38.691 38.487 -0.000 0.000 1.041 23 N HN 0.243 nan 8.380 nan 0.000 0.510 24 E N 0.754 120.996 120.200 0.070 0.000 2.028 24 E HA 0.214 4.512 4.350 -0.087 0.000 0.266 24 E C 0.510 177.160 176.600 0.082 0.000 0.962 24 E CA -0.380 56.069 56.400 0.082 0.000 0.784 24 E CB 0.920 30.685 29.700 0.107 0.000 1.114 24 E HN 0.088 nan 8.360 nan 0.000 0.414 25 M N 0.658 120.324 119.600 0.110 0.000 2.419 25 M HA -0.075 4.353 4.480 -0.087 0.000 0.264 25 M C 1.767 178.206 176.300 0.231 0.000 1.082 25 M CA 0.611 56.017 55.300 0.177 0.000 1.119 25 M CB -0.661 32.050 32.600 0.184 0.000 1.398 25 M HN 0.550 nan 8.290 nan 0.000 0.453 26 C N 0.486 119.898 119.300 0.187 0.000 2.462 26 C HA -0.042 4.366 4.460 -0.087 0.000 0.278 26 C C 2.957 178.036 174.990 0.148 0.000 1.253 26 C CA 1.221 60.377 59.018 0.229 0.000 1.713 26 C CB -1.681 26.150 27.740 0.151 0.000 2.049 26 C HN 0.667 nan 8.230 nan 0.000 0.477 27 G N 0.197 109.044 108.800 0.078 0.000 2.418 27 G HA2 -0.152 3.756 3.960 -0.087 0.000 0.217 27 G HA3 -0.152 3.756 3.960 -0.087 0.000 0.217 27 G C 1.696 176.597 174.900 0.002 0.000 1.158 27 G CA 1.251 46.368 45.100 0.029 0.000 0.771 27 G HN 0.384 nan 8.290 nan 0.000 0.545 28 V N -0.260 119.648 119.914 -0.009 0.000 2.255 28 V HA -0.218 3.850 4.120 -0.087 0.000 0.247 28 V C 2.402 178.375 176.094 -0.201 0.000 1.051 28 V CA 1.760 63.985 62.300 -0.126 0.000 1.018 28 V CB -0.595 31.114 31.823 -0.190 0.000 0.641 28 V HN 0.456 nan 8.190 nan 0.000 0.445 29 Y N -0.906 119.417 120.300 0.039 0.000 2.420 29 Y HA 0.056 4.553 4.550 -0.087 0.000 0.292 29 Y C 2.116 178.063 175.900 0.079 0.000 1.119 29 Y CA 0.746 58.878 58.100 0.054 0.000 1.229 29 Y CB -0.158 38.289 38.460 -0.021 0.000 1.026 29 Y HN 0.144 nan 8.280 nan 0.000 0.554 30 L N -1.120 120.136 121.223 0.055 0.000 2.027 30 L HA -0.198 4.090 4.340 -0.087 0.000 0.206 30 L C 2.672 179.218 176.870 -0.541 0.000 1.074 30 L CA 1.117 55.617 54.840 -0.566 0.000 0.745 30 L CB -0.809 40.669 42.059 -0.968 0.000 0.898 30 L HN 0.200 nan 8.230 nan 0.000 0.433 31 A N 0.216 122.959 122.820 -0.128 0.000 1.883 31 A HA -0.252 4.016 4.320 -0.087 0.000 0.217 31 A C 2.367 180.011 177.584 0.100 0.000 1.186 31 A CA 1.822 53.931 52.037 0.121 0.000 0.624 31 A CB -0.580 18.478 19.000 0.096 0.000 0.822 31 A HN 0.311 nan 8.150 nan 0.000 0.444 32 R N -2.376 118.136 120.500 0.019 0.000 2.091 32 R HA -0.171 4.117 4.340 -0.087 0.000 0.238 32 R C 2.189 178.554 176.300 0.107 0.000 1.136 32 R CA 1.808 57.927 56.100 0.033 0.000 0.959 32 R CB -0.513 29.758 30.300 -0.049 0.000 0.856 32 R HN 0.723 nan 8.270 nan 0.000 0.437 33 Y N -0.107 120.191 120.300 -0.003 0.000 2.200 33 Y HA -0.237 4.261 4.550 -0.088 0.000 0.290 33 Y C 1.788 177.751 175.900 0.104 0.000 1.137 33 Y CA 1.306 59.417 58.100 0.018 0.000 1.163 33 Y CB -0.086 38.352 38.460 -0.037 0.000 0.988 33 Y HN 0.083 nan 8.280 nan 0.000 0.518 34 W N 0.241 121.633 121.300 0.154 0.000 2.402 34 W HA -0.111 4.500 4.660 -0.082 0.000 0.286 34 W C 2.137 178.643 176.519 -0.022 0.000 1.221 34 W CA 0.862 58.235 57.345 0.047 0.000 1.257 34 W CB -1.107 28.425 29.460 0.120 0.000 1.120 34 W HN 0.194 nan 8.180 nan 0.000 0.551 35 L N 0.242 121.595 121.223 0.216 0.000 2.127 35 L HA -0.241 4.047 4.340 -0.087 0.000 0.211 35 L C 2.513 179.409 176.870 0.042 0.000 1.089 35 L CA 1.136 56.044 54.840 0.113 0.000 0.757 35 L CB -0.607 41.504 42.059 0.087 0.000 0.899 35 L HN -0.077 nan 8.230 nan 0.000 0.434 36 Q N -0.609 119.182 119.800 -0.015 0.000 2.354 36 Q HA 0.106 4.394 4.340 -0.087 0.000 0.203 36 Q C 0.261 176.186 176.000 -0.125 0.000 0.933 36 Q CA 0.652 56.410 55.803 -0.075 0.000 0.901 36 Q CB 0.316 28.990 28.738 -0.106 0.000 1.007 36 Q HN 0.531 nan 8.270 nan 0.000 0.495 37 N N 0.606 119.206 118.700 -0.166 0.000 2.752 37 N HA 0.178 4.865 4.740 -0.087 0.000 0.260 37 N C -2.386 173.143 175.510 0.032 0.000 1.562 37 N CA -0.895 52.067 53.050 -0.146 0.000 0.788 37 N CB 1.654 39.894 38.487 -0.410 0.000 1.192 37 N HN -0.048 nan 8.380 nan 0.000 0.503 38 P HA 0.014 nan 4.420 nan 0.000 0.233 38 P C 1.620 178.908 177.300 -0.021 0.000 1.167 38 P CA 0.575 63.690 63.100 0.025 0.000 0.770 38 P CB 0.245 31.953 31.700 0.012 0.000 0.837 39 G N 0.483 109.283 108.800 0.001 0.000 2.462 39 G HA2 -0.292 3.616 3.960 -0.087 0.000 0.220 39 G HA3 -0.292 3.616 3.960 -0.087 0.000 0.220 39 G C 1.554 176.438 174.900 -0.027 0.000 1.121 39 G CA 0.530 45.622 45.100 -0.013 0.000 0.758 39 G HN 0.322 nan 8.290 nan 0.000 0.559 40 E N -0.226 119.979 120.200 0.008 0.000 2.204 40 E HA 0.037 4.334 4.350 -0.087 0.000 0.194 40 E C 1.995 178.495 176.600 -0.166 0.000 0.989 40 E CA 0.252 56.656 56.400 0.005 0.000 0.824 40 E CB -0.123 29.698 29.700 0.202 0.000 0.756 40 E HN 0.457 nan 8.360 nan 0.000 0.477 41 L N 1.059 122.113 121.223 -0.281 0.000 2.611 41 L HA 0.132 4.419 4.340 -0.087 0.000 0.229 41 L C 0.283 176.965 176.870 -0.313 0.000 1.137 41 L CA -0.013 54.611 54.840 -0.360 0.000 0.901 41 L CB 0.033 41.835 42.059 -0.428 0.000 1.098 41 L HN 0.034 nan 8.230 nan 0.000 0.456 42 Q N 0.792 120.440 119.800 -0.254 0.000 2.243 42 Q HA 0.442 4.730 4.340 -0.087 0.000 0.252 42 Q C -0.403 175.397 176.000 -0.333 0.000 0.909 42 Q CA -0.480 55.149 55.803 -0.290 0.000 0.922 42 Q CB 1.752 30.388 28.738 -0.170 0.000 1.215 42 Q HN 0.097 nan 8.270 nan 0.000 0.427 43 R N 1.911 122.112 120.500 -0.499 0.000 2.912 43 R HA 0.334 4.622 4.340 -0.087 0.000 0.262 43 R C -1.914 174.251 176.300 -0.224 0.000 1.057 43 R CA -2.338 53.541 56.100 -0.368 0.000 0.981 43 R CB 0.039 30.042 30.300 -0.494 0.000 1.201 43 R HN 0.337 nan 8.270 nan 0.000 0.484 44 P HA -0.159 nan 4.420 nan 0.000 0.216 44 P C 1.015 178.314 177.300 -0.002 0.000 1.150 44 P CA 1.678 64.754 63.100 -0.039 0.000 0.843 44 P CB 0.306 31.999 31.700 -0.011 0.000 0.787 45 S N -2.248 113.496 115.700 0.073 0.000 2.517 45 S HA 0.211 4.629 4.470 -0.087 0.000 0.214 45 S C 0.369 175.118 174.600 0.248 0.000 0.991 45 S CA -0.371 57.918 58.200 0.150 0.000 0.906 45 S CB -0.691 62.619 63.200 0.184 0.000 0.789 45 S HN 0.213 nan 8.310 nan 0.000 0.513 46 F N -1.128 118.806 119.950 -0.026 0.000 2.773 46 F HA 0.799 5.273 4.527 -0.089 0.000 0.314 46 F C -1.456 174.331 175.800 -0.023 0.000 1.160 46 F CA -1.217 56.767 58.000 -0.027 0.000 0.920 46 F CB 1.014 39.998 39.000 -0.026 0.000 1.323 46 F HN -0.207 nan 8.300 nan 0.000 0.457 47 S N 1.140 116.780 115.700 -0.100 0.000 2.532 47 S HA 0.844 5.262 4.470 -0.087 0.000 0.299 47 S C -0.641 173.984 174.600 0.042 0.000 1.105 47 S CA -0.407 57.675 58.200 -0.197 0.000 1.018 47 S CB 1.542 64.686 63.200 -0.094 0.000 1.021 47 S HN 1.012 nan 8.310 nan 0.000 0.483 48 A N 3.489 126.306 122.820 -0.004 0.000 2.327 48 A HA 0.640 4.908 4.320 -0.087 0.000 0.283 48 A C -0.102 177.541 177.584 0.098 0.000 1.127 48 A CA -0.463 51.677 52.037 0.171 0.000 0.810 48 A CB 0.302 19.400 19.000 0.164 0.000 1.066 48 A HN 0.866 nan 8.150 nan 0.000 0.492 49 M N 5.315 125.031 119.600 0.194 0.000 2.084 49 M HA 0.327 4.755 4.480 -0.087 0.000 0.351 49 M C -2.344 174.022 176.300 0.110 0.000 1.240 49 M CA -2.112 53.281 55.300 0.154 0.000 1.083 49 M CB 1.333 34.074 32.600 0.235 0.000 1.593 49 M HN 0.408 nan 8.290 nan 0.000 0.463 50 P HA 0.257 nan 4.420 nan 0.000 0.279 50 P C -1.420 175.955 177.300 0.126 0.000 1.239 50 P CA -0.313 62.890 63.100 0.171 0.000 0.789 50 P CB 1.185 33.053 31.700 0.279 0.000 0.933 51 V N 4.140 124.121 119.914 0.113 0.000 2.668 51 V HA 0.180 4.247 4.120 -0.087 0.000 0.304 51 V C -0.115 176.008 176.094 0.049 0.000 1.071 51 V CA -0.802 61.529 62.300 0.051 0.000 0.894 51 V CB 2.053 33.869 31.823 -0.012 0.000 1.008 51 V HN 0.381 nan 8.190 nan 0.000 0.425 52 L N 4.419 125.661 121.223 0.032 0.000 2.295 52 L HA 0.599 4.887 4.340 -0.087 0.000 0.288 52 L C 1.283 178.153 176.870 -0.000 0.000 1.079 52 L CA 0.693 55.540 54.840 0.012 0.000 0.830 52 L CB 1.025 43.086 42.059 0.003 0.000 1.200 52 L HN 0.814 nan 8.230 nan 0.000 0.438 53 A N 4.297 127.108 122.820 -0.016 0.000 1.897 53 A HA -0.046 4.222 4.320 -0.087 0.000 0.215 53 A C 1.081 178.665 177.584 0.001 0.000 1.181 53 A CA 0.961 52.981 52.037 -0.028 0.000 0.620 53 A CB -0.248 18.716 19.000 -0.059 0.000 0.821 53 A HN 0.693 nan 8.150 nan 0.000 0.443 54 N N -0.703 118.012 118.700 0.026 0.000 2.776 54 N HA 0.303 4.991 4.740 -0.087 0.000 0.245 54 N C -2.547 173.024 175.510 0.102 0.000 1.121 54 N CA -1.993 51.121 53.050 0.106 0.000 0.852 54 N CB 1.288 39.848 38.487 0.121 0.000 1.142 54 N HN -0.074 nan 8.380 nan 0.000 0.514 55 P HA -0.033 nan 4.420 nan 0.000 0.216 55 P C 0.939 178.254 177.300 0.024 0.000 1.153 55 P CA 1.118 64.258 63.100 0.067 0.000 0.848 55 P CB 0.388 32.142 31.700 0.090 0.000 0.787 56 A N -0.107 122.716 122.820 0.006 0.000 1.897 56 A HA 0.008 4.276 4.320 -0.087 0.000 0.215 56 A C 2.312 179.802 177.584 -0.156 0.000 1.181 56 A CA 1.789 53.709 52.037 -0.194 0.000 0.620 56 A CB -1.555 17.061 19.000 -0.639 0.000 0.821 56 A HN 0.171 nan 8.150 nan 0.000 0.443 57 A N -0.889 121.882 122.820 -0.082 0.000 1.933 57 A HA -0.066 4.202 4.320 -0.087 0.000 0.218 57 A C 2.283 179.851 177.584 -0.027 0.000 1.175 57 A CA 2.244 54.263 52.037 -0.030 0.000 0.628 57 A CB -1.171 17.869 19.000 0.067 0.000 0.814 57 A HN 0.413 nan 8.150 nan 0.000 0.444 58 T N 0.308 114.850 114.554 -0.021 0.000 2.708 58 T HA -0.024 4.274 4.350 -0.087 0.000 0.266 58 T C 2.256 176.922 174.700 -0.058 0.000 1.037 58 T CA 1.603 63.677 62.100 -0.044 0.000 1.146 58 T CB -0.486 68.348 68.868 -0.057 0.000 0.865 58 T HN 0.598 nan 8.240 nan 0.000 0.435 59 A N 1.310 124.096 122.820 -0.056 0.000 1.940 59 A HA 0.107 4.375 4.320 -0.087 0.000 0.219 59 A C 2.413 179.967 177.584 -0.049 0.000 1.176 59 A CA 1.827 53.833 52.037 -0.053 0.000 0.631 59 A CB -0.807 18.162 19.000 -0.052 0.000 0.814 59 A HN 0.523 nan 8.150 nan 0.000 0.446 60 A N -2.450 120.334 122.820 -0.059 0.000 2.251 60 A HA 0.293 4.561 4.320 -0.087 0.000 0.209 60 A C 1.258 178.813 177.584 -0.047 0.000 1.187 60 A CA 0.618 52.620 52.037 -0.058 0.000 0.823 60 A CB -1.322 17.632 19.000 -0.077 0.000 0.846 60 A HN 1.398 nan 8.150 nan 0.000 0.486 61 C N 0.229 119.506 119.300 -0.038 0.000 3.563 61 C HA -0.180 4.228 4.460 -0.087 0.000 0.284 61 C C 0.767 175.734 174.990 -0.038 0.000 1.356 61 C CA -0.212 58.790 59.018 -0.026 0.000 2.166 61 C CB -3.253 24.480 27.740 -0.011 0.000 1.399 61 C HN 1.050 nan 8.230 nan 0.000 0.583 62 C N 0.990 120.261 119.300 -0.048 0.000 2.971 62 C HA 0.715 5.123 4.460 -0.087 0.000 0.310 62 C C 1.438 176.396 174.990 -0.055 0.000 1.285 62 C CA -0.423 58.548 59.018 -0.079 0.000 1.593 62 C CB 1.505 29.172 27.740 -0.121 0.000 2.076 62 C HN 0.806 nan 8.230 nan 0.000 0.472 63 R N 0.168 120.605 120.500 -0.104 0.000 2.080 63 R HA -0.007 4.280 4.340 -0.087 0.000 0.236 63 R C 0.068 176.454 176.300 0.142 0.000 1.137 63 R CA 2.296 58.391 56.100 -0.009 0.000 0.943 63 R CB -0.123 30.113 30.300 -0.107 0.000 0.846 63 R HN 0.889 nan 8.270 nan 0.000 0.431 64 Y N -4.710 115.635 120.300 0.075 0.000 2.670 64 Y HA 0.304 4.802 4.550 -0.087 0.000 0.334 64 Y C 0.178 176.101 175.900 0.039 0.000 1.185 64 Y CA -1.225 56.927 58.100 0.086 0.000 1.053 64 Y CB 0.640 39.171 38.460 0.119 0.000 1.298 64 Y HN -0.264 nan 8.280 nan 0.000 0.459 65 L N 0.101 121.504 121.223 0.300 0.000 2.121 65 L HA 0.071 4.359 4.340 -0.087 0.000 0.200 65 L C 0.757 177.807 176.870 0.300 0.000 1.077 65 L CA 1.372 56.307 54.840 0.158 0.000 0.766 65 L CB -0.115 41.942 42.059 -0.004 0.000 0.931 65 L HN 0.750 nan 8.230 nan 0.000 0.452 66 D N -1.505 119.106 120.400 0.353 0.000 2.597 66 D HA 0.128 4.716 4.640 -0.087 0.000 0.261 66 D C 0.598 176.956 176.300 0.097 0.000 1.023 66 D CA 0.309 54.449 54.000 0.233 0.000 0.927 66 D CB 1.112 42.000 40.800 0.146 0.000 1.168 66 D HN 0.029 nan 8.370 nan 0.000 0.491 67 R N 0.794 121.209 120.500 -0.141 0.000 2.643 67 R HA 0.120 4.408 4.340 -0.087 0.000 0.269 67 R C -1.663 174.168 176.300 -0.781 0.000 1.037 67 R CA -0.563 55.176 56.100 -0.602 0.000 0.894 67 R CB 1.869 31.994 30.300 -0.292 0.000 1.238 67 R HN -0.268 nan 8.270 nan 0.000 0.459 68 D N 3.722 123.527 120.400 -0.990 0.000 2.451 68 D HA -0.061 4.526 4.640 -0.087 0.000 0.254 68 D C 1.054 177.305 176.300 -0.083 0.000 1.204 68 D CA 0.079 53.875 54.000 -0.340 0.000 0.896 68 D CB 1.053 41.769 40.800 -0.139 0.000 1.136 68 D HN 0.492 nan 8.370 nan 0.000 0.499 69 L N 5.311 126.568 121.223 0.057 0.000 2.083 69 L HA -0.142 4.145 4.340 -0.087 0.000 0.209 69 L C 1.504 178.374 176.870 0.000 0.000 1.083 69 L CA 1.584 56.422 54.840 -0.004 0.000 0.752 69 L CB -0.658 41.409 42.059 0.013 0.000 0.899 69 L HN 0.378 nan 8.230 nan 0.000 0.433 70 N N -0.634 118.109 118.700 0.073 0.000 2.515 70 N HA -0.030 4.658 4.740 -0.087 0.000 0.191 70 N C 0.640 176.220 175.510 0.117 0.000 1.182 70 N CA 0.318 53.422 53.050 0.090 0.000 0.879 70 N CB 0.013 38.589 38.487 0.148 0.000 0.984 70 N HN 0.179 nan 8.380 nan 0.000 0.453 71 R N -1.153 119.403 120.500 0.094 0.000 2.596 71 R HA 0.340 4.628 4.340 -0.087 0.000 0.369 71 R C 0.103 176.535 176.300 0.220 0.000 1.042 71 R CA 0.030 56.233 56.100 0.172 0.000 1.120 71 R CB 0.046 30.364 30.300 0.030 0.000 1.353 71 R HN -0.013 nan 8.270 nan 0.000 0.564 72 S N -0.497 115.212 115.700 0.016 0.000 2.650 72 S HA 0.090 4.508 4.470 -0.087 0.000 0.240 72 S C 0.569 175.107 174.600 -0.104 0.000 1.007 72 S CA -0.321 57.711 58.200 -0.281 0.000 0.984 72 S CB 0.399 63.349 63.200 -0.417 0.000 0.910 72 S HN 0.246 nan 8.310 nan 0.000 0.509 73 C N 3.672 123.002 119.300 0.049 0.000 2.469 73 C HA 0.311 4.719 4.460 -0.087 0.000 0.298 73 C C 1.321 176.317 174.990 0.010 0.000 1.436 73 C CA -1.010 58.027 59.018 0.031 0.000 1.783 73 C CB -2.013 25.732 27.740 0.009 0.000 2.726 73 C HN 0.607 nan 8.230 nan 0.000 0.541 74 T N -1.848 112.719 114.554 0.021 0.000 2.904 74 T HA 0.402 4.700 4.350 -0.087 0.000 0.290 74 T C 1.223 175.883 174.700 -0.067 0.000 1.018 74 T CA -0.431 61.574 62.100 -0.158 0.000 1.075 74 T CB 0.891 69.525 68.868 -0.390 0.000 0.986 74 T HN 0.298 nan 8.240 nan 0.000 0.523 75 L N 1.269 122.428 121.223 -0.107 0.000 2.129 75 L HA -0.140 4.148 4.340 -0.087 0.000 0.212 75 L C 3.057 179.880 176.870 -0.078 0.000 1.087 75 L CA 1.553 56.350 54.840 -0.071 0.000 0.757 75 L CB -1.201 40.814 42.059 -0.073 0.000 0.896 75 L HN 0.847 nan 8.230 nan 0.000 0.434 76 T N -0.396 114.071 114.554 -0.145 0.000 2.684 76 T HA -0.183 4.114 4.350 -0.087 0.000 0.267 76 T C 1.611 176.205 174.700 -0.176 0.000 1.036 76 T CA 1.515 63.495 62.100 -0.201 0.000 1.148 76 T CB -0.327 68.340 68.868 -0.335 0.000 0.863 76 T HN 0.086 nan 8.240 nan 0.000 0.436 77 F N 1.092 120.993 119.950 -0.082 0.000 2.113 77 F HA 0.118 4.593 4.527 -0.087 0.000 0.297 77 F C 2.187 177.955 175.800 -0.054 0.000 1.103 77 F CA 0.573 58.538 58.000 -0.058 0.000 1.248 77 F CB -0.782 38.184 39.000 -0.056 0.000 0.999 77 F HN 0.065 nan 8.300 nan 0.000 0.475 78 L N -0.909 120.395 121.223 0.135 0.000 2.083 78 L HA -0.136 4.151 4.340 -0.087 0.000 0.209 78 L C 2.620 179.506 176.870 0.026 0.000 1.083 78 L CA 1.458 56.331 54.840 0.055 0.000 0.752 78 L CB -1.358 40.714 42.059 0.022 0.000 0.899 78 L HN 0.249 nan 8.230 nan 0.000 0.433 79 G N -1.219 107.585 108.800 0.007 0.000 2.511 79 G HA2 -0.080 3.828 3.960 -0.087 0.000 0.217 79 G HA3 -0.080 3.828 3.960 -0.087 0.000 0.217 79 G C 0.835 175.732 174.900 -0.006 0.000 1.133 79 G CA -0.106 44.989 45.100 -0.008 0.000 0.792 79 G HN 0.236 nan 8.290 nan 0.000 0.539 80 S N 0.485 116.187 115.700 0.002 0.000 2.559 80 S HA 0.218 4.636 4.470 -0.087 0.000 0.282 80 S C 0.520 175.128 174.600 0.014 0.000 1.336 80 S CA 0.075 58.278 58.200 0.005 0.000 1.037 80 S CB 0.586 63.802 63.200 0.027 0.000 0.853 80 S HN 0.268 nan 8.310 nan 0.000 0.523 81 T N 3.297 117.856 114.554 0.009 0.000 2.737 81 T HA 0.433 4.731 4.350 -0.087 0.000 0.296 81 T C 0.503 175.214 174.700 0.017 0.000 0.922 81 T CA -0.461 61.645 62.100 0.009 0.000 1.079 81 T CB 0.575 69.446 68.868 0.005 0.000 0.892 81 T HN 0.734 nan 8.240 nan 0.000 0.514 82 A N 3.853 126.682 122.820 0.015 0.000 2.547 82 A HA 0.505 4.773 4.320 -0.087 0.000 0.233 82 A C 0.999 178.594 177.584 0.018 0.000 1.067 82 A CA -0.067 51.980 52.037 0.017 0.000 0.763 82 A CB -0.026 18.979 19.000 0.009 0.000 1.007 82 A HN 0.947 nan 8.150 nan 0.000 0.506 83 T N -1.600 112.967 114.554 0.021 0.000 0.000 83 T HA 0.681 4.979 4.350 -0.087 0.000 0.000 83 T C -2.494 172.220 174.700 0.023 0.000 0.000 83 T CA -0.814 61.299 62.100 0.022 0.000 0.000 83 T CB 1.240 70.124 68.868 0.025 0.000 0.000 83 T HN 0.238 nan 8.240 nan 0.000 0.000 84 P HA 0.214 nan 4.420 nan 0.000 0.224 84 P C 0.427 177.748 177.300 0.035 0.000 1.157 84 P CA 0.538 63.655 63.100 0.028 0.000 0.799 84 P CB 0.093 31.809 31.700 0.026 0.000 0.809 85 D N -0.421 120.000 120.400 0.035 0.000 2.336 85 D HA 0.030 4.618 4.640 -0.087 0.000 0.228 85 D C -0.102 176.226 176.300 0.047 0.000 1.120 85 D CA 0.341 54.366 54.000 0.041 0.000 0.839 85 D CB -0.115 40.707 40.800 0.037 0.000 0.932 85 D HN 0.181 nan 8.370 nan 0.000 0.509 86 D N 1.890 122.316 120.400 0.044 0.000 2.372 86 D HA 0.133 4.720 4.640 -0.087 0.000 0.243 86 D C -2.127 174.200 176.300 0.045 0.000 1.121 86 D CA -1.354 52.673 54.000 0.045 0.000 0.898 86 D CB 0.651 41.469 40.800 0.030 0.000 1.202 86 D HN -0.060 nan 8.370 nan 0.000 0.428 87 P HA -0.081 nan 4.420 nan 0.000 0.265 87 P C 0.510 177.834 177.300 0.040 0.000 1.187 87 P CA 0.045 63.170 63.100 0.042 0.000 0.766 87 P CB 0.319 32.011 31.700 -0.014 0.000 0.820 88 Y N 3.456 123.754 120.300 -0.003 0.000 2.114 88 Y HA -0.321 4.177 4.550 -0.087 0.000 0.282 88 Y C 1.872 177.757 175.900 -0.024 0.000 1.165 88 Y CA 2.049 60.147 58.100 -0.002 0.000 1.148 88 Y CB -0.356 38.115 38.460 0.018 0.000 0.972 88 Y HN 0.360 nan 8.280 nan 0.000 0.504 89 E N -0.437 119.741 120.200 -0.037 0.000 2.150 89 E HA -0.135 4.163 4.350 -0.087 0.000 0.193 89 E C 2.260 178.708 176.600 -0.253 0.000 0.985 89 E CA 1.304 57.613 56.400 -0.152 0.000 0.814 89 E CB -0.341 29.342 29.700 -0.029 0.000 0.752 89 E HN 0.400 nan 8.360 nan 0.000 0.466 90 V N 1.009 120.778 119.914 -0.241 0.000 2.343 90 V HA -0.287 3.781 4.120 -0.087 0.000 0.247 90 V C 1.931 177.917 176.094 -0.179 0.000 1.051 90 V CA 1.820 63.977 62.300 -0.239 0.000 1.036 90 V CB -0.331 31.387 31.823 -0.174 0.000 0.654 90 V HN 0.234 nan 8.190 nan 0.000 0.451 91 K N -0.121 120.160 120.400 -0.199 0.000 2.057 91 K HA -0.226 4.042 4.320 -0.087 0.000 0.207 91 K C 2.374 178.821 176.600 -0.256 0.000 1.049 91 K CA 1.578 57.747 56.287 -0.197 0.000 0.931 91 K CB -0.235 32.146 32.500 -0.198 0.000 0.714 91 K HN 0.174 nan 8.250 nan 0.000 0.440 92 R N 1.336 121.589 120.500 -0.413 0.000 2.090 92 R HA -0.011 4.277 4.340 -0.087 0.000 0.228 92 R C 1.960 178.140 176.300 -0.200 0.000 1.110 92 R CA 1.549 57.436 56.100 -0.355 0.000 0.973 92 R CB -0.657 29.348 30.300 -0.491 0.000 0.869 92 R HN 0.187 nan 8.270 nan 0.000 0.440 93 A N 0.807 123.517 122.820 -0.185 0.000 1.883 93 A HA -0.192 4.076 4.320 -0.087 0.000 0.217 93 A C 2.185 179.716 177.584 -0.089 0.000 1.186 93 A CA 1.771 53.733 52.037 -0.124 0.000 0.624 93 A CB -0.510 18.412 19.000 -0.131 0.000 0.822 93 A HN 0.403 nan 8.150 nan 0.000 0.444 94 R N -0.386 120.064 120.500 -0.084 0.000 2.105 94 R HA -0.149 4.138 4.340 -0.087 0.000 0.239 94 R C 2.118 178.384 176.300 -0.056 0.000 1.135 94 R CA 1.646 57.714 56.100 -0.053 0.000 0.967 94 R CB -0.327 29.948 30.300 -0.043 0.000 0.861 94 R HN 0.705 nan 8.270 nan 0.000 0.442 95 E N 0.548 120.703 120.200 -0.076 0.000 2.106 95 E HA -0.146 4.152 4.350 -0.087 0.000 0.192 95 E C 2.001 178.563 176.600 -0.064 0.000 0.984 95 E CA 0.886 57.247 56.400 -0.064 0.000 0.806 95 E CB -0.035 29.620 29.700 -0.074 0.000 0.750 95 E HN 0.301 nan 8.360 nan 0.000 0.458 96 L N 1.100 122.276 121.223 -0.078 0.000 2.141 96 L HA -0.145 4.143 4.340 -0.087 0.000 0.209 96 L C 2.304 179.128 176.870 -0.077 0.000 1.094 96 L CA 0.546 55.334 54.840 -0.087 0.000 0.763 96 L CB -0.329 41.675 42.059 -0.091 0.000 0.908 96 L HN 0.137 nan 8.230 nan 0.000 0.437 97 N N 0.325 118.992 118.700 -0.056 0.000 2.084 97 N HA -0.213 4.475 4.740 -0.087 0.000 0.190 97 N C 1.893 177.390 175.510 -0.023 0.000 1.030 97 N CA 1.504 54.532 53.050 -0.036 0.000 0.849 97 N CB 0.005 38.477 38.487 -0.024 0.000 1.012 97 N HN 0.315 nan 8.380 nan 0.000 0.423 98 Q N -0.667 119.120 119.800 -0.022 0.000 2.124 98 Q HA -0.105 4.183 4.340 -0.087 0.000 0.202 98 Q C 1.862 177.862 176.000 -0.000 0.000 0.977 98 Q CA 1.074 56.873 55.803 -0.006 0.000 0.850 98 Q CB -0.117 28.616 28.738 -0.007 0.000 0.901 98 Q HN 0.312 nan 8.270 nan 0.000 0.429 99 L N -0.268 120.936 121.223 -0.033 0.000 2.068 99 L HA -0.054 4.233 4.340 -0.087 0.000 0.204 99 L C 1.534 178.350 176.870 -0.089 0.000 1.076 99 L CA 1.713 56.523 54.840 -0.050 0.000 0.753 99 L CB 0.084 42.084 42.059 -0.099 0.000 0.910 99 L HN 0.162 nan 8.230 nan 0.000 0.439 100 L N -1.732 119.405 121.223 -0.144 0.000 2.664 100 L HA 0.373 4.661 4.340 -0.087 0.000 0.233 100 L C 1.256 178.140 176.870 0.023 0.000 1.113 100 L CA 0.164 54.871 54.840 -0.222 0.000 0.896 100 L CB -0.008 41.850 42.059 -0.333 0.000 1.163 100 L HN 0.322 nan 8.230 nan 0.000 0.497 101 G N -0.021 108.795 108.800 0.027 0.000 3.310 101 G HA2 0.386 4.294 3.960 -0.087 0.000 0.176 101 G HA3 0.386 4.294 3.960 -0.087 0.000 0.176 101 G C -2.678 172.258 174.900 0.060 0.000 1.307 101 G CA -0.710 44.418 45.100 0.046 0.000 0.935 101 G HN -0.160 nan 8.290 nan 0.000 0.628 102 P HA 0.202 nan 4.420 nan 0.000 0.271 102 P C -0.466 176.842 177.300 0.014 0.000 1.218 102 P CA -0.226 62.883 63.100 0.016 0.000 0.780 102 P CB 0.698 32.404 31.700 0.011 0.000 0.901 103 K N 2.211 122.613 120.400 0.003 0.000 2.472 103 K HA 0.204 4.472 4.320 -0.087 0.000 0.280 103 K C 1.046 177.645 176.600 -0.001 0.000 1.028 103 K CA 0.962 57.248 56.287 -0.001 0.000 1.045 103 K CB -0.862 31.631 32.500 -0.011 0.000 0.902 103 K HN 0.765 nan 8.250 nan 0.000 0.478 104 G N 2.394 111.195 108.800 0.002 0.000 2.175 104 G HA2 -0.276 3.632 3.960 -0.087 0.000 0.244 104 G HA3 -0.276 3.632 3.960 -0.087 0.000 0.244 104 G C 0.114 175.016 174.900 0.003 0.000 0.982 104 G CA 0.482 45.582 45.100 -0.000 0.000 0.641 104 G HN 0.880 nan 8.290 nan 0.000 0.527 105 T N -2.918 111.641 114.554 0.009 0.000 2.938 105 T HA 0.646 4.944 4.350 -0.087 0.000 0.285 105 T C 1.536 176.244 174.700 0.014 0.000 1.028 105 T CA 0.425 62.531 62.100 0.010 0.000 1.005 105 T CB 1.690 70.564 68.868 0.011 0.000 1.157 105 T HN 1.119 nan 8.240 nan 0.000 0.550 106 G N -0.545 108.261 108.800 0.010 0.000 2.744 106 G HA2 -0.044 3.864 3.960 -0.087 0.000 0.211 106 G HA3 -0.044 3.864 3.960 -0.087 0.000 0.211 106 G C 1.242 176.149 174.900 0.012 0.000 1.143 106 G CA 0.401 45.506 45.100 0.008 0.000 0.788 106 G HN 0.702 nan 8.290 nan 0.000 0.534 107 Q N 0.583 120.397 119.800 0.022 0.000 2.432 107 Q HA 0.426 4.714 4.340 -0.087 0.000 0.205 107 Q C 1.425 177.467 176.000 0.070 0.000 0.945 107 Q CA 0.365 56.188 55.803 0.034 0.000 0.924 107 Q CB -0.196 28.564 28.738 0.037 0.000 1.016 107 Q HN 0.341 nan 8.270 nan 0.000 0.503 108 A N 0.050 122.914 122.820 0.073 0.000 2.466 108 A HA 0.226 4.494 4.320 -0.087 0.000 0.238 108 A C -0.411 177.281 177.584 0.180 0.000 1.074 108 A CA -0.437 51.675 52.037 0.126 0.000 0.774 108 A CB -0.157 18.891 19.000 0.079 0.000 1.015 108 A HN 0.335 nan 8.150 nan 0.000 0.498 109 F N 0.509 120.457 119.950 -0.003 0.000 2.586 109 F HA 0.011 4.489 4.527 -0.082 0.000 0.344 109 F C 1.561 177.361 175.800 0.000 0.000 1.188 109 F CA 0.533 58.537 58.000 0.006 0.000 1.359 109 F CB 0.417 39.425 39.000 0.014 0.000 1.129 109 F HN 0.711 nan 8.300 nan 0.000 0.609 110 D N 0.748 121.190 120.400 0.070 0.000 2.123 110 D HA -0.106 4.482 4.640 -0.087 0.000 0.200 110 D C -0.139 176.248 176.300 0.145 0.000 0.976 110 D CA 1.656 55.678 54.000 0.037 0.000 0.831 110 D CB 0.064 40.826 40.800 -0.064 0.000 0.974 110 D HN 0.226 nan 8.370 nan 0.000 0.469 111 F N -0.109 119.863 119.950 0.036 0.000 2.604 111 F HA 0.236 4.714 4.527 -0.082 0.000 0.316 111 F C -1.212 174.667 175.800 0.133 0.000 1.136 111 F CA -0.542 57.475 58.000 0.029 0.000 0.989 111 F CB 2.086 41.048 39.000 -0.063 0.000 1.258 111 F HN -0.453 nan 8.300 nan 0.000 0.451 112 T N 6.613 120.961 114.554 -0.344 0.000 2.786 112 T HA 0.429 4.727 4.350 -0.087 0.000 0.283 112 T C -1.275 173.231 174.700 -0.323 0.000 0.992 112 T CA -0.385 61.603 62.100 -0.187 0.000 0.954 112 T CB 1.103 69.882 68.868 -0.147 0.000 0.934 112 T HN 0.497 nan 8.240 nan 0.000 0.440 113 L N 4.250 125.500 121.223 0.045 0.000 2.261 113 L HA 0.524 4.812 4.340 -0.087 0.000 0.289 113 L C -0.490 176.459 176.870 0.131 0.000 1.059 113 L CA -0.320 54.619 54.840 0.164 0.000 0.816 113 L CB 0.478 42.752 42.059 0.359 0.000 1.191 113 L HN 0.451 nan 8.230 nan 0.000 0.431 114 D N 4.681 125.155 120.400 0.123 0.000 2.303 114 D HA 0.373 4.961 4.640 -0.087 0.000 0.236 114 D C -0.907 175.542 176.300 0.249 0.000 1.068 114 D CA -0.115 53.977 54.000 0.152 0.000 0.830 114 D CB 0.939 41.836 40.800 0.162 0.000 1.109 114 D HN 0.508 nan 8.370 nan 0.000 0.496 115 L N 4.406 125.712 121.223 0.139 0.000 2.289 115 L HA 0.467 4.755 4.340 -0.087 0.000 0.285 115 L C 0.291 177.146 176.870 -0.024 0.000 1.049 115 L CA -0.630 54.297 54.840 0.145 0.000 0.804 115 L CB 1.150 43.287 42.059 0.130 0.000 1.195 115 L HN 0.359 nan 8.230 nan 0.000 0.428 116 H N 1.999 121.152 119.070 0.138 0.000 2.895 116 H HA 0.438 4.942 4.556 -0.088 0.000 0.373 116 H C -1.148 174.273 175.328 0.155 0.000 1.174 116 H CA -0.855 55.287 56.048 0.157 0.000 1.144 116 H CB 2.567 32.438 29.762 0.180 0.000 1.793 116 H HN 0.582 nan 8.280 nan 0.000 0.551 117 N N -0.195 118.659 118.700 0.256 0.000 2.272 117 N HA 0.333 5.021 4.740 -0.087 0.000 0.305 117 N C -0.967 174.653 175.510 0.183 0.000 1.103 117 N CA -0.435 52.729 53.050 0.190 0.000 0.791 117 N CB 2.762 41.327 38.487 0.131 0.000 1.356 117 N HN 0.403 nan 8.380 nan 0.000 0.486 118 T N -1.412 113.235 114.554 0.156 0.000 2.900 118 T HA 0.292 4.590 4.350 -0.087 0.000 0.295 118 T C 0.906 175.649 174.700 0.071 0.000 1.044 118 T CA -0.581 61.594 62.100 0.125 0.000 0.995 118 T CB 1.102 70.121 68.868 0.253 0.000 1.072 118 T HN 0.612 nan 8.240 nan 0.000 0.473 119 T N 1.071 115.649 114.554 0.040 0.000 3.118 119 T HA 0.383 4.680 4.350 -0.087 0.000 0.260 119 T C 0.962 175.684 174.700 0.036 0.000 1.139 119 T CA 0.283 62.403 62.100 0.034 0.000 1.085 119 T CB -0.224 68.662 68.868 0.031 0.000 0.934 119 T HN 0.774 nan 8.240 nan 0.000 0.518 120 A N 1.910 124.754 122.820 0.040 0.000 2.351 120 A HA 0.482 4.750 4.320 -0.087 0.000 0.257 120 A C 0.661 178.220 177.584 -0.042 0.000 1.087 120 A CA -0.614 51.423 52.037 0.000 0.000 0.798 120 A CB -0.103 18.889 19.000 -0.013 0.000 1.033 120 A HN 0.308 nan 8.150 nan 0.000 0.488 121 N N 0.671 119.327 118.700 -0.072 0.000 3.243 121 N HA 0.016 4.704 4.740 -0.087 0.000 0.310 121 N C 1.240 176.708 175.510 -0.069 0.000 1.313 121 N CA 0.686 53.694 53.050 -0.071 0.000 1.204 121 N CB -0.300 38.129 38.487 -0.096 0.000 1.483 121 N HN 0.652 nan 8.380 nan 0.000 0.553 122 T N -3.105 111.401 114.554 -0.081 0.000 3.023 122 T HA 0.207 4.504 4.350 -0.087 0.000 0.266 122 T C 1.282 175.994 174.700 0.021 0.000 1.093 122 T CA 0.366 62.450 62.100 -0.027 0.000 1.129 122 T CB -0.470 68.281 68.868 -0.195 0.000 0.899 122 T HN 0.360 nan 8.240 nan 0.000 0.491 123 G N 1.128 109.921 108.800 -0.012 0.000 2.564 123 G HA2 -0.248 3.660 3.960 -0.087 0.000 0.273 123 G HA3 -0.248 3.660 3.960 -0.087 0.000 0.273 123 G C -0.215 174.679 174.900 -0.011 0.000 1.242 123 G CA -0.211 44.876 45.100 -0.022 0.000 0.951 123 G HN 0.846 nan 8.290 nan 0.000 0.564 124 V N 0.487 120.382 119.914 -0.032 0.000 2.405 124 V HA 0.441 4.509 4.120 -0.087 0.000 0.264 124 V C 0.821 176.901 176.094 -0.024 0.000 1.048 124 V CA 0.302 62.600 62.300 -0.004 0.000 0.966 124 V CB 0.340 32.160 31.823 -0.005 0.000 1.015 124 V HN 1.119 nan 8.190 nan 0.000 0.477 125 C N 7.357 126.693 119.300 0.060 0.000 2.441 125 C HA 0.705 5.113 4.460 -0.087 0.000 0.318 125 C C -0.436 174.675 174.990 0.200 0.000 1.222 125 C CA -0.787 58.299 59.018 0.113 0.000 1.474 125 C CB 0.493 28.352 27.740 0.198 0.000 2.125 125 C HN 0.858 nan 8.230 nan 0.000 0.479 126 L N 6.467 127.816 121.223 0.210 0.000 2.282 126 L HA 0.572 4.860 4.340 -0.087 0.000 0.288 126 L C -0.286 176.772 176.870 0.313 0.000 1.033 126 L CA -0.266 54.715 54.840 0.236 0.000 0.807 126 L CB 1.269 43.441 42.059 0.190 0.000 1.209 126 L HN 0.575 nan 8.230 nan 0.000 0.423 127 I N 2.445 123.199 120.570 0.307 0.000 2.339 127 I HA 0.286 4.404 4.170 -0.087 0.000 0.290 127 I C 0.072 176.316 176.117 0.212 0.000 0.994 127 I CA -0.006 61.495 61.300 0.334 0.000 1.191 127 I CB 1.748 39.945 38.000 0.327 0.000 1.343 127 I HN 0.481 nan 8.210 nan 0.000 0.458 128 S N 4.178 119.990 115.700 0.186 0.000 2.482 128 S HA 0.341 4.759 4.470 -0.087 0.000 0.303 128 S C 0.490 175.156 174.600 0.111 0.000 1.091 128 S CA -0.559 57.725 58.200 0.141 0.000 1.057 128 S CB 1.361 64.651 63.200 0.150 0.000 1.031 128 S HN 0.683 nan 8.310 nan 0.000 0.485 129 E N 1.719 121.980 120.200 0.102 0.000 2.489 129 E HA 0.135 4.433 4.350 -0.087 0.000 0.193 129 E C 0.092 176.740 176.600 0.079 0.000 1.057 129 E CA -0.037 56.427 56.400 0.107 0.000 0.866 129 E CB 0.421 30.185 29.700 0.106 0.000 0.916 129 E HN 0.641 nan 8.360 nan 0.000 0.500 130 S N 0.027 115.771 115.700 0.074 0.000 2.625 130 S HA 0.169 4.587 4.470 -0.087 0.000 0.271 130 S C -0.262 174.377 174.600 0.066 0.000 1.161 130 S CA -1.067 57.169 58.200 0.060 0.000 0.820 130 S CB 0.788 64.026 63.200 0.063 0.000 1.137 130 S HN 0.089 nan 8.310 nan 0.000 0.470 131 N N 0.996 119.726 118.700 0.050 0.000 2.346 131 N HA 0.103 4.791 4.740 -0.087 0.000 0.225 131 N C 0.243 175.798 175.510 0.075 0.000 1.144 131 N CA -0.547 52.531 53.050 0.047 0.000 0.837 131 N CB -0.278 38.217 38.487 0.013 0.000 1.069 131 N HN 0.719 nan 8.380 nan 0.000 0.487 132 I N 2.041 122.677 120.570 0.109 0.000 2.821 132 I HA -0.153 3.965 4.170 -0.087 0.000 0.294 132 I C 1.445 177.683 176.117 0.202 0.000 1.210 132 I CA 0.553 61.943 61.300 0.149 0.000 1.430 132 I CB 0.576 38.676 38.000 0.167 0.000 1.356 132 I HN 0.401 nan 8.210 nan 0.000 0.563 133 S N 7.647 123.478 115.700 0.218 0.000 2.402 133 S HA -0.225 4.193 4.470 -0.087 0.000 0.229 133 S C 1.868 176.736 174.600 0.447 0.000 1.021 133 S CA 0.873 59.236 58.200 0.273 0.000 0.974 133 S CB -0.558 62.806 63.200 0.273 0.000 0.800 133 S HN 0.745 nan 8.310 nan 0.000 0.484 134 F N 3.650 123.751 119.950 0.251 0.000 2.091 134 F HA -0.154 4.316 4.527 -0.096 0.000 0.299 134 F C 1.919 177.851 175.800 0.220 0.000 1.103 134 F CA 2.061 60.183 58.000 0.204 0.000 1.228 134 F CB -0.715 38.283 39.000 -0.003 0.000 0.984 134 F HN 0.198 nan 8.300 nan 0.000 0.477 135 N N 0.700 119.653 118.700 0.422 0.000 2.166 135 N HA -0.160 4.528 4.740 -0.087 0.000 0.186 135 N C 2.001 177.592 175.510 0.136 0.000 1.019 135 N CA 1.634 54.857 53.050 0.288 0.000 0.856 135 N CB -0.589 38.092 38.487 0.323 0.000 0.993 135 N HN 0.368 nan 8.380 nan 0.000 0.426 136 L N -0.003 121.314 121.223 0.158 0.000 2.056 136 L HA -0.133 4.155 4.340 -0.087 0.000 0.207 136 L C 2.155 179.151 176.870 0.209 0.000 1.078 136 L CA 1.059 55.984 54.840 0.142 0.000 0.749 136 L CB -0.648 41.440 42.059 0.048 0.000 0.901 136 L HN 0.347 nan 8.230 nan 0.000 0.433 137 H N -0.217 118.977 119.070 0.207 0.000 2.352 137 H HA -0.194 4.316 4.556 -0.078 0.000 0.299 137 H C 2.210 177.308 175.328 -0.383 0.000 1.097 137 H CA 1.789 57.900 56.048 0.105 0.000 1.311 137 H CB -0.039 29.847 29.762 0.207 0.000 1.377 137 H HN 0.180 nan 8.280 nan 0.000 0.504 138 L N 0.682 121.555 121.223 -0.584 0.000 2.012 138 L HA -0.174 4.114 4.340 -0.087 0.000 0.210 138 L C 2.888 179.517 176.870 -0.402 0.000 1.073 138 L CA 1.555 55.795 54.840 -1.001 0.000 0.748 138 L CB -1.238 40.419 42.059 -0.670 0.000 0.891 138 L HN 0.282 nan 8.230 nan 0.000 0.431 139 C N -0.422 118.798 119.300 -0.134 0.000 2.413 139 C HA -0.262 4.145 4.460 -0.087 0.000 0.277 139 C C 2.869 177.851 174.990 -0.013 0.000 1.228 139 C CA 1.316 60.324 59.018 -0.016 0.000 1.731 139 C CB -1.212 26.572 27.740 0.072 0.000 2.042 139 C HN 0.754 nan 8.230 nan 0.000 0.468 140 H N -2.175 116.819 119.070 -0.128 0.000 2.319 140 H HA -0.246 4.257 4.556 -0.089 0.000 0.297 140 H C 2.208 177.400 175.328 -0.228 0.000 1.097 140 H CA 2.472 58.377 56.048 -0.238 0.000 1.285 140 H CB -0.567 28.812 29.762 -0.638 0.000 1.368 140 H HN 0.716 nan 8.280 nan 0.000 0.495 141 Y N 1.319 121.384 120.300 -0.392 0.000 2.128 141 Y HA -0.245 4.256 4.550 -0.081 0.000 0.284 141 Y C 2.580 178.320 175.900 -0.266 0.000 1.154 141 Y CA 1.683 59.560 58.100 -0.372 0.000 1.149 141 Y CB -0.532 37.646 38.460 -0.470 0.000 0.976 141 Y HN 0.130 nan 8.280 nan 0.000 0.505 142 L N -0.123 121.000 121.223 -0.166 0.000 2.046 142 L HA -0.280 4.008 4.340 -0.087 0.000 0.208 142 L C 2.519 179.271 176.870 -0.198 0.000 1.077 142 L CA 1.683 56.427 54.840 -0.160 0.000 0.747 142 L CB -0.752 41.282 42.059 -0.042 0.000 0.896 142 L HN 0.344 nan 8.230 nan 0.000 0.432 143 Q N -0.121 119.577 119.800 -0.170 0.000 2.030 143 Q HA -0.234 4.054 4.340 -0.087 0.000 0.204 143 Q C 2.375 178.248 176.000 -0.211 0.000 0.986 143 Q CA 1.688 57.404 55.803 -0.146 0.000 0.843 143 Q CB -0.168 28.523 28.738 -0.078 0.000 0.904 143 Q HN 0.440 nan 8.270 nan 0.000 0.420 144 R N 0.215 120.516 120.500 -0.333 0.000 2.105 144 R HA -0.129 4.159 4.340 -0.087 0.000 0.239 144 R C 2.181 178.290 176.300 -0.317 0.000 1.135 144 R CA 1.016 56.909 56.100 -0.344 0.000 0.967 144 R CB -0.078 29.947 30.300 -0.458 0.000 0.861 144 R HN 0.268 nan 8.270 nan 0.000 0.442 145 Q N 0.190 119.743 119.800 -0.412 0.000 2.436 145 Q HA 0.017 4.304 4.340 -0.087 0.000 0.209 145 Q C -0.084 175.801 176.000 -0.192 0.000 0.965 145 Q CA 0.805 56.403 55.803 -0.341 0.000 0.910 145 Q CB 0.235 28.704 28.738 -0.449 0.000 0.980 145 Q HN 0.356 nan 8.270 nan 0.000 0.491 146 N N 0.829 119.430 118.700 -0.164 0.000 2.752 146 N HA 0.234 4.922 4.740 -0.087 0.000 0.260 146 N C -2.773 172.684 175.510 -0.087 0.000 1.562 146 N CA -1.153 51.835 53.050 -0.103 0.000 0.788 146 N CB 1.635 40.074 38.487 -0.081 0.000 1.192 146 N HN -0.056 nan 8.380 nan 0.000 0.503 147 P HA 0.063 nan 4.420 nan 0.000 0.264 147 P C 1.084 178.355 177.300 -0.047 0.000 1.193 147 P CA 0.944 64.005 63.100 -0.064 0.000 0.763 147 P CB 0.498 32.163 31.700 -0.059 0.000 0.810 148 G N 2.429 111.206 108.800 -0.040 0.000 2.199 148 G HA2 -0.287 3.621 3.960 -0.087 0.000 0.254 148 G HA3 -0.287 3.621 3.960 -0.087 0.000 0.254 148 G C 0.104 174.984 174.900 -0.033 0.000 0.982 148 G CA -0.016 45.066 45.100 -0.030 0.000 0.632 148 G HN 0.580 nan 8.290 nan 0.000 0.529 149 M N 1.897 121.472 119.600 -0.042 0.000 2.101 149 M HA 0.490 4.918 4.480 -0.087 0.000 0.340 149 M C -2.322 173.946 176.300 -0.053 0.000 1.057 149 M CA -1.972 53.301 55.300 -0.044 0.000 0.984 149 M CB 1.214 33.788 32.600 -0.042 0.000 1.560 149 M HN -0.071 nan 8.290 nan 0.000 0.435 150 P HA 0.072 nan 4.420 nan 0.000 0.268 150 P C -1.333 175.908 177.300 -0.098 0.000 1.204 150 P CA -0.313 62.734 63.100 -0.088 0.000 0.768 150 P CB 0.424 32.052 31.700 -0.120 0.000 0.842 151 C N 5.183 124.426 119.300 -0.095 0.000 2.660 151 C HA 0.417 4.825 4.460 -0.087 0.000 0.336 151 C C -0.438 174.509 174.990 -0.072 0.000 1.058 151 C CA -0.544 58.429 59.018 -0.076 0.000 1.368 151 C CB -0.374 27.341 27.740 -0.042 0.000 1.884 151 C HN 0.591 nan 8.230 nan 0.000 0.454 152 R N 3.463 123.876 120.500 -0.145 0.000 2.604 152 R HA 0.664 4.952 4.340 -0.087 0.000 0.287 152 R C -1.035 175.310 176.300 0.075 0.000 0.970 152 R CA -0.751 55.279 56.100 -0.116 0.000 0.946 152 R CB 1.996 31.937 30.300 -0.599 0.000 1.127 152 R HN 0.655 nan 8.270 nan 0.000 0.473 153 L N 3.170 124.524 121.223 0.219 0.000 2.265 153 L HA 0.384 4.671 4.340 -0.087 0.000 0.289 153 L C -1.235 175.916 176.870 0.469 0.000 1.033 153 L CA -0.444 54.568 54.840 0.286 0.000 0.814 153 L CB 0.555 42.733 42.059 0.198 0.000 1.203 153 L HN 0.484 nan 8.230 nan 0.000 0.423 154 F N 6.531 126.679 119.950 0.330 0.000 2.361 154 F HA 0.445 4.920 4.527 -0.087 0.000 0.364 154 F C -0.947 175.045 175.800 0.320 0.000 1.117 154 F CA -0.941 57.296 58.000 0.396 0.000 1.071 154 F CB 1.266 40.554 39.000 0.480 0.000 1.188 154 F HN 0.356 nan 8.300 nan 0.000 0.464 155 L N 8.400 129.513 121.223 -0.183 0.000 2.261 155 L HA 0.313 4.600 4.340 -0.087 0.000 0.289 155 L C -1.835 174.774 176.870 -0.435 0.000 1.059 155 L CA -0.294 54.431 54.840 -0.192 0.000 0.816 155 L CB 0.239 42.253 42.059 -0.075 0.000 1.191 155 L HN 0.617 nan 8.230 nan 0.000 0.431 156 Y N 4.394 124.455 120.300 -0.398 0.000 2.805 156 Y HA 0.435 4.932 4.550 -0.088 0.000 0.339 156 Y C -0.334 175.491 175.900 -0.125 0.000 1.012 156 Y CA -0.718 57.178 58.100 -0.341 0.000 1.262 156 Y CB 0.579 38.890 38.460 -0.249 0.000 1.100 156 Y HN 0.669 nan 8.280 nan 0.000 0.559 157 E N 6.161 126.297 120.200 -0.106 0.000 2.313 157 E HA 0.240 4.538 4.350 -0.087 0.000 0.276 157 E C -2.287 174.316 176.600 0.006 0.000 1.031 157 E CA -2.038 54.356 56.400 -0.010 0.000 0.857 157 E CB 0.464 30.138 29.700 -0.043 0.000 1.040 157 E HN 0.408 nan 8.360 nan 0.000 0.408 158 P HA -0.009 nan 4.420 nan 0.000 0.267 158 P C -0.904 176.442 177.300 0.077 0.000 1.205 158 P CA -0.173 63.020 63.100 0.155 0.000 0.765 158 P CB 0.675 32.484 31.700 0.183 0.000 0.828 159 A N 3.503 126.365 122.820 0.070 0.000 2.618 159 A HA 0.431 4.699 4.320 -0.087 0.000 0.293 159 A C 1.339 178.962 177.584 0.065 0.000 1.413 159 A CA 0.852 52.910 52.037 0.036 0.000 1.074 159 A CB -1.754 17.260 19.000 0.024 0.000 1.087 159 A HN 0.945 nan 8.150 nan 0.000 0.553 160 G N 2.148 110.973 108.800 0.042 0.000 2.554 160 G HA2 -0.277 3.631 3.960 -0.087 0.000 0.253 160 G HA3 -0.277 3.631 3.960 -0.087 0.000 0.253 160 G C 0.993 175.919 174.900 0.043 0.000 1.172 160 G CA 0.528 45.651 45.100 0.038 0.000 0.950 160 G HN 0.939 nan 8.290 nan 0.000 0.557 161 T N 2.253 116.830 114.554 0.037 0.000 2.739 161 T HA 0.201 4.498 4.350 -0.087 0.000 0.249 161 T C 1.043 175.746 174.700 0.005 0.000 1.050 161 T CA 1.811 63.919 62.100 0.013 0.000 1.165 161 T CB -0.331 68.532 68.868 -0.008 0.000 0.872 161 T HN 0.873 nan 8.240 nan 0.000 0.411 162 E N 3.403 123.594 120.200 -0.014 0.000 2.167 162 E HA 0.377 4.675 4.350 -0.087 0.000 0.284 162 E C -0.508 176.032 176.600 -0.100 0.000 1.016 162 E CA -0.679 55.646 56.400 -0.125 0.000 0.817 162 E CB 0.635 30.164 29.700 -0.285 0.000 1.080 162 E HN 0.288 nan 8.360 nan 0.000 0.397 163 T N 0.252 114.769 114.554 -0.062 0.000 2.882 163 T HA 0.256 4.554 4.350 -0.087 0.000 0.287 163 T C 0.094 174.757 174.700 -0.061 0.000 1.014 163 T CA -0.527 61.611 62.100 0.062 0.000 1.049 163 T CB 0.454 69.360 68.868 0.064 0.000 1.001 163 T HN 0.516 nan 8.240 nan 0.000 0.525 164 F N 0.021 120.001 119.950 0.049 0.000 2.789 164 F HA 0.264 4.739 4.527 -0.087 0.000 0.320 164 F C 1.559 177.376 175.800 0.027 0.000 1.079 164 F CA -0.490 57.545 58.000 0.059 0.000 1.205 164 F CB 0.446 39.482 39.000 0.061 0.000 1.046 164 F HN 0.729 nan 8.300 nan 0.000 0.586 165 S N -0.611 115.195 115.700 0.176 0.000 2.672 165 S HA 0.348 4.766 4.470 -0.087 0.000 0.276 165 S C 1.148 175.772 174.600 0.041 0.000 1.207 165 S CA -0.544 57.714 58.200 0.096 0.000 1.002 165 S CB 1.696 64.932 63.200 0.060 0.000 0.998 165 S HN -0.087 nan 8.310 nan 0.000 0.542 166 V N 1.963 121.890 119.914 0.021 0.000 2.287 166 V HA -0.209 3.859 4.120 -0.087 0.000 0.248 166 V C 2.715 178.791 176.094 -0.029 0.000 1.053 166 V CA 2.532 64.825 62.300 -0.012 0.000 1.027 166 V CB -1.447 30.363 31.823 -0.022 0.000 0.646 166 V HN 1.052 nan 8.190 nan 0.000 0.447 167 E N 1.455 121.641 120.200 -0.024 0.000 2.268 167 E HA -0.166 4.132 4.350 -0.087 0.000 0.195 167 E C 1.900 178.459 176.600 -0.068 0.000 0.995 167 E CA 1.252 57.609 56.400 -0.070 0.000 0.836 167 E CB -0.638 29.006 29.700 -0.093 0.000 0.763 167 E HN 0.663 nan 8.360 nan 0.000 0.491 168 S N 0.352 116.036 115.700 -0.027 0.000 2.547 168 S HA -0.036 4.382 4.470 -0.087 0.000 0.235 168 S C 1.836 176.425 174.600 -0.020 0.000 0.980 168 S CA 0.476 58.667 58.200 -0.014 0.000 0.941 168 S CB -0.580 62.630 63.200 0.016 0.000 0.763 168 S HN 0.335 nan 8.310 nan 0.000 0.532 169 I N 1.360 121.912 120.570 -0.029 0.000 2.353 169 I HA -0.066 4.052 4.170 -0.087 0.000 0.248 169 I C 1.317 177.426 176.117 -0.013 0.000 1.119 169 I CA 0.336 61.620 61.300 -0.026 0.000 1.417 169 I CB -0.359 37.615 38.000 -0.043 0.000 1.078 169 I HN 0.248 nan 8.210 nan 0.000 0.421 170 S N 0.327 116.014 115.700 -0.022 0.000 2.634 170 S HA 0.089 4.507 4.470 -0.087 0.000 0.261 170 S C 1.165 175.769 174.600 0.007 0.000 1.271 170 S CA -0.529 57.681 58.200 0.016 0.000 0.985 170 S CB 1.111 64.313 63.200 0.005 0.000 0.968 170 S HN 0.129 nan 8.310 nan 0.000 0.568 171 K N 0.445 120.863 120.400 0.029 0.000 2.057 171 K HA -0.035 4.232 4.320 -0.087 0.000 0.207 171 K C 0.589 177.190 176.600 0.001 0.000 1.049 171 K CA 1.123 57.419 56.287 0.015 0.000 0.931 171 K CB -0.046 32.463 32.500 0.015 0.000 0.714 171 K HN 0.375 nan 8.250 nan 0.000 0.440 172 N N -1.064 117.631 118.700 -0.009 0.000 2.455 172 N HA 0.462 5.150 4.740 -0.087 0.000 0.278 172 N C -1.294 174.059 175.510 -0.262 0.000 1.291 172 N CA -0.244 52.789 53.050 -0.029 0.000 0.780 172 N CB 2.310 40.841 38.487 0.073 0.000 1.520 172 N HN 0.122 nan 8.380 nan 0.000 0.486 173 G N 0.068 108.629 108.800 -0.400 0.000 2.451 173 G HA2 0.560 4.467 3.960 -0.087 0.000 0.292 173 G HA3 0.560 4.467 3.960 -0.087 0.000 0.292 173 G C -1.889 172.762 174.900 -0.415 0.000 1.427 173 G CA -0.451 44.118 45.100 -0.884 0.000 0.792 173 G HN 0.587 nan 8.290 nan 0.000 0.498 174 I N -1.176 119.196 120.570 -0.330 0.000 3.004 174 I HA 0.521 4.639 4.170 -0.087 0.000 0.305 174 I C -0.940 175.226 176.117 0.081 0.000 1.312 174 I CA -0.761 60.562 61.300 0.038 0.000 0.992 174 I CB 2.194 40.365 38.000 0.284 0.000 1.282 174 I HN 0.679 nan 8.210 nan 0.000 0.449 175 C N 5.325 124.703 119.300 0.130 0.000 2.303 175 C HA 0.544 4.952 4.460 -0.087 0.000 0.326 175 C C -0.277 174.845 174.990 0.220 0.000 1.285 175 C CA -0.510 58.610 59.018 0.169 0.000 1.675 175 C CB 0.758 28.538 27.740 0.068 0.000 2.289 175 C HN 0.445 nan 8.230 nan 0.000 0.512 176 L N 4.421 125.796 121.223 0.254 0.000 2.262 176 L HA 0.694 4.982 4.340 -0.087 0.000 0.288 176 L C 0.157 177.186 176.870 0.266 0.000 1.035 176 L CA 0.035 55.018 54.840 0.238 0.000 0.820 176 L CB 0.293 42.483 42.059 0.218 0.000 1.204 176 L HN 0.783 nan 8.230 nan 0.000 0.424 177 A N 6.719 129.698 122.820 0.264 0.000 2.304 177 A HA 0.843 5.111 4.320 -0.087 0.000 0.323 177 A C -0.603 177.111 177.584 0.217 0.000 1.195 177 A CA -0.556 51.658 52.037 0.295 0.000 0.826 177 A CB 0.701 19.930 19.000 0.382 0.000 1.184 177 A HN 0.756 nan 8.150 nan 0.000 0.496 178 M N 2.228 121.942 119.600 0.190 0.000 2.327 178 M HA 0.597 5.025 4.480 -0.087 0.000 0.298 178 M C 0.121 176.486 176.300 0.108 0.000 1.065 178 M CA -0.159 55.216 55.300 0.124 0.000 0.916 178 M CB 2.709 35.369 32.600 0.101 0.000 1.630 178 M HN 0.875 nan 8.290 nan 0.000 0.442 179 G N 2.439 111.280 108.800 0.068 0.000 2.684 179 G HA2 0.839 4.747 3.960 -0.087 0.000 0.290 179 G HA3 0.839 4.747 3.960 -0.087 0.000 0.290 179 G C -3.405 171.505 174.900 0.016 0.000 1.425 179 G CA -1.090 44.038 45.100 0.047 0.000 0.822 179 G HN 0.349 nan 8.290 nan 0.000 0.482 180 P HA 0.385 nan 4.420 nan 0.000 0.288 180 P C -1.177 176.137 177.300 0.023 0.000 1.267 180 P CA -0.344 62.764 63.100 0.014 0.000 0.815 180 P CB 2.131 33.830 31.700 -0.003 0.000 0.989 181 Q N 2.945 122.764 119.800 0.032 0.000 2.281 181 Q HA 0.425 4.713 4.340 -0.087 0.000 0.263 181 Q C -2.851 173.164 176.000 0.025 0.000 0.989 181 Q CA -2.171 53.651 55.803 0.031 0.000 0.852 181 Q CB 2.325 31.091 28.738 0.048 0.000 1.337 181 Q HN 0.241 nan 8.270 nan 0.000 0.418 182 P HA -0.012 nan 4.420 nan 0.000 0.268 182 P C -0.993 176.311 177.300 0.007 0.000 1.205 182 P CA 0.078 63.180 63.100 0.003 0.000 0.771 182 P CB 0.548 32.244 31.700 -0.007 0.000 0.858 183 Q N 1.184 120.982 119.800 -0.002 0.000 2.369 183 Q HA 0.217 4.505 4.340 -0.087 0.000 0.295 183 Q C 1.477 177.477 176.000 0.000 0.000 1.075 183 Q CA 1.282 57.085 55.803 -0.000 0.000 0.941 183 Q CB -0.302 28.422 28.738 -0.023 0.000 1.260 183 Q HN 0.843 nan 8.270 nan 0.000 0.417 184 G N 0.686 109.496 108.800 0.016 0.000 2.189 184 G HA2 -0.269 3.639 3.960 -0.087 0.000 0.267 184 G HA3 -0.269 3.639 3.960 -0.087 0.000 0.267 184 G C -0.038 174.873 174.900 0.017 0.000 0.975 184 G CA 0.218 45.329 45.100 0.019 0.000 0.644 184 G HN 0.446 nan 8.290 nan 0.000 0.537 185 V N 0.750 120.673 119.914 0.014 0.000 2.459 185 V HA 0.699 4.767 4.120 -0.087 0.000 0.295 185 V C -0.036 176.061 176.094 0.005 0.000 1.029 185 V CA -0.885 61.413 62.300 -0.003 0.000 0.874 185 V CB 1.803 33.620 31.823 -0.011 0.000 0.985 185 V HN 0.367 nan 8.190 nan 0.000 0.438 186 L N 6.429 127.630 121.223 -0.037 0.000 2.276 186 L HA 0.549 4.837 4.340 -0.087 0.000 0.286 186 L C 0.173 177.002 176.870 -0.069 0.000 1.024 186 L CA 0.041 54.848 54.840 -0.055 0.000 0.826 186 L CB 0.807 42.754 42.059 -0.187 0.000 1.211 186 L HN 0.555 nan 8.230 nan 0.000 0.422 187 R N 3.735 124.228 120.500 -0.013 0.000 2.308 187 R HA 0.472 4.760 4.340 -0.087 0.000 0.305 187 R C 1.157 177.464 176.300 0.012 0.000 1.053 187 R CA 0.209 56.303 56.100 -0.010 0.000 0.957 187 R CB 1.346 31.654 30.300 0.013 0.000 1.022 187 R HN 0.862 nan 8.270 nan 0.000 0.461 188 A N 3.132 125.940 122.820 -0.020 0.000 1.940 188 A HA -0.256 4.012 4.320 -0.087 0.000 0.219 188 A C 1.535 179.167 177.584 0.080 0.000 1.176 188 A CA 2.038 54.081 52.037 0.010 0.000 0.631 188 A CB -0.391 18.591 19.000 -0.030 0.000 0.814 188 A HN 0.900 nan 8.150 nan 0.000 0.446 189 D N 0.495 120.923 120.400 0.047 0.000 2.097 189 D HA -0.166 4.422 4.640 -0.087 0.000 0.195 189 D C 1.744 178.080 176.300 0.061 0.000 0.989 189 D CA 1.457 55.484 54.000 0.045 0.000 0.827 189 D CB -0.894 39.919 40.800 0.022 0.000 0.966 189 D HN 0.454 nan 8.370 nan 0.000 0.456 190 L N -1.165 120.101 121.223 0.071 0.000 2.141 190 L HA -0.009 4.278 4.340 -0.087 0.000 0.209 190 L C 2.496 179.427 176.870 0.101 0.000 1.094 190 L CA 0.626 55.511 54.840 0.076 0.000 0.763 190 L CB -0.472 41.632 42.059 0.075 0.000 0.908 190 L HN -0.061 nan 8.230 nan 0.000 0.437 191 F N 0.731 120.667 119.950 -0.023 0.000 2.069 191 F HA -0.258 4.217 4.527 -0.085 0.000 0.298 191 F C 2.634 178.411 175.800 -0.038 0.000 1.113 191 F CA 1.941 59.914 58.000 -0.044 0.000 1.214 191 F CB -0.223 38.727 39.000 -0.084 0.000 0.978 191 F HN -0.077 nan 8.300 nan 0.000 0.474 192 S N 0.206 115.945 115.700 0.064 0.000 2.368 192 S HA -0.221 4.197 4.470 -0.087 0.000 0.225 192 S C 2.083 176.647 174.600 -0.060 0.000 1.030 192 S CA 1.429 59.612 58.200 -0.029 0.000 0.999 192 S CB -0.446 62.785 63.200 0.052 0.000 0.844 192 S HN 0.386 nan 8.310 nan 0.000 0.459 193 R N 0.731 121.221 120.500 -0.017 0.000 2.075 193 R HA 0.030 4.318 4.340 -0.087 0.000 0.232 193 R C 2.467 178.762 176.300 -0.009 0.000 1.126 193 R CA 1.411 57.508 56.100 -0.005 0.000 0.963 193 R CB -0.288 30.019 30.300 0.011 0.000 0.858 193 R HN 0.409 nan 8.270 nan 0.000 0.435 194 M N 0.182 119.765 119.600 -0.028 0.000 2.159 194 M HA -0.202 4.226 4.480 -0.087 0.000 0.263 194 M C 2.363 178.661 176.300 -0.003 0.000 1.063 194 M CA 1.658 56.956 55.300 -0.004 0.000 1.110 194 M CB -0.112 32.481 32.600 -0.011 0.000 1.374 194 M HN 0.097 nan 8.290 nan 0.000 0.411 195 R N 0.067 120.489 120.500 -0.131 0.000 2.081 195 R HA -0.132 4.156 4.340 -0.087 0.000 0.235 195 R C 1.984 178.326 176.300 0.070 0.000 1.131 195 R CA 1.688 57.748 56.100 -0.067 0.000 0.960 195 R CB -0.354 29.754 30.300 -0.320 0.000 0.856 195 R HN 0.495 nan 8.270 nan 0.000 0.436 196 A N 0.724 123.561 122.820 0.027 0.000 1.929 196 A HA -0.054 4.214 4.320 -0.087 0.000 0.216 196 A C 2.134 179.763 177.584 0.075 0.000 1.176 196 A CA 0.919 52.988 52.037 0.052 0.000 0.628 196 A CB -0.335 18.682 19.000 0.028 0.000 0.816 196 A HN 0.334 nan 8.150 nan 0.000 0.444 197 L N -0.656 120.612 121.223 0.075 0.000 2.109 197 L HA -0.110 4.178 4.340 -0.087 0.000 0.207 197 L C 2.446 179.396 176.870 0.132 0.000 1.086 197 L CA 0.671 55.566 54.840 0.092 0.000 0.760 197 L CB -0.475 41.633 42.059 0.081 0.000 0.910 197 L HN 0.217 nan 8.230 nan 0.000 0.437 198 V N 0.262 120.271 119.914 0.159 0.000 2.343 198 V HA -0.301 3.767 4.120 -0.087 0.000 0.247 198 V C 2.805 178.974 176.094 0.125 0.000 1.051 198 V CA 1.813 64.218 62.300 0.176 0.000 1.036 198 V CB -0.902 31.085 31.823 0.272 0.000 0.654 198 V HN 0.481 nan 8.190 nan 0.000 0.451 199 A N -0.418 122.475 122.820 0.120 0.000 1.908 199 A HA -0.239 4.028 4.320 -0.087 0.000 0.218 199 A C 2.481 180.139 177.584 0.123 0.000 1.181 199 A CA 2.451 54.544 52.037 0.092 0.000 0.627 199 A CB -0.704 18.352 19.000 0.094 0.000 0.818 199 A HN 0.515 nan 8.150 nan 0.000 0.445 200 S N -0.484 115.309 115.700 0.154 0.000 2.387 200 S HA -0.025 4.393 4.470 -0.087 0.000 0.226 200 S C 1.760 176.519 174.600 0.265 0.000 1.026 200 S CA 1.197 59.542 58.200 0.241 0.000 0.972 200 S CB -0.420 62.917 63.200 0.229 0.000 0.814 200 S HN 0.546 nan 8.310 nan 0.000 0.477 201 I N 1.413 122.100 120.570 0.195 0.000 2.252 201 I HA -0.167 3.951 4.170 -0.087 0.000 0.245 201 I C 1.960 178.186 176.117 0.181 0.000 1.102 201 I CA 1.046 62.447 61.300 0.168 0.000 1.385 201 I CB -0.346 37.755 38.000 0.169 0.000 1.064 201 I HN 0.241 nan 8.210 nan 0.000 0.414 202 L N 0.107 121.443 121.223 0.188 0.000 2.056 202 L HA -0.217 4.071 4.340 -0.087 0.000 0.207 202 L C 2.162 179.179 176.870 0.244 0.000 1.078 202 L CA 1.175 56.175 54.840 0.267 0.000 0.749 202 L CB -0.800 41.352 42.059 0.155 0.000 0.901 202 L HN 0.228 nan 8.230 nan 0.000 0.433 203 D N 0.062 120.556 120.400 0.157 0.000 2.116 203 D HA -0.253 4.335 4.640 -0.087 0.000 0.193 203 D C 1.880 178.189 176.300 0.014 0.000 0.998 203 D CA 1.383 55.452 54.000 0.115 0.000 0.836 203 D CB -0.288 40.613 40.800 0.168 0.000 0.951 203 D HN 0.207 nan 8.370 nan 0.000 0.449 204 F N 1.042 120.833 119.950 -0.264 0.000 2.134 204 F HA -0.092 4.394 4.527 -0.070 0.000 0.299 204 F C 2.138 177.804 175.800 -0.224 0.000 1.097 204 F CA 1.031 58.711 58.000 -0.533 0.000 1.264 204 F CB -0.229 38.342 39.000 -0.714 0.000 1.001 204 F HN -0.097 nan 8.300 nan 0.000 0.479 205 I N 0.028 120.545 120.570 -0.088 0.000 2.315 205 I HA -0.238 3.880 4.170 -0.087 0.000 0.248 205 I C 2.336 178.412 176.117 -0.068 0.000 1.117 205 I CA 1.519 62.727 61.300 -0.153 0.000 1.404 205 I CB -0.548 37.285 38.000 -0.278 0.000 1.071 205 I HN 0.161 nan 8.210 nan 0.000 0.419 206 E N 1.793 122.070 120.200 0.127 0.000 2.031 206 E HA -0.203 4.095 4.350 -0.087 0.000 0.193 206 E C 2.161 178.760 176.600 -0.002 0.000 0.994 206 E CA 1.595 58.099 56.400 0.173 0.000 0.800 206 E CB -0.377 29.439 29.700 0.193 0.000 0.752 206 E HN 0.390 nan 8.360 nan 0.000 0.447 207 L N -0.295 120.867 121.223 -0.102 0.000 2.012 207 L HA -0.162 4.126 4.340 -0.087 0.000 0.210 207 L C 2.446 179.205 176.870 -0.183 0.000 1.073 207 L CA 1.575 56.323 54.840 -0.154 0.000 0.748 207 L CB -0.643 41.286 42.059 -0.217 0.000 0.891 207 L HN 0.211 nan 8.230 nan 0.000 0.431 208 F N 1.434 121.111 119.950 -0.455 0.000 2.091 208 F HA -0.291 4.220 4.527 -0.027 0.000 0.299 208 F C 2.378 178.049 175.800 -0.214 0.000 1.103 208 F CA 1.908 59.682 58.000 -0.376 0.000 1.228 208 F CB -0.334 38.425 39.000 -0.403 0.000 0.984 208 F HN 0.114 nan 8.300 nan 0.000 0.477 209 N N 0.327 118.979 118.700 -0.080 0.000 2.166 209 N HA -0.168 4.520 4.740 -0.087 0.000 0.186 209 N C 1.634 177.048 175.510 -0.161 0.000 1.019 209 N CA 1.326 54.301 53.050 -0.124 0.000 0.856 209 N CB -0.501 37.977 38.487 -0.016 0.000 0.993 209 N HN 0.526 nan 8.380 nan 0.000 0.426 210 Q N -0.714 119.011 119.800 -0.125 0.000 2.515 210 Q HA 0.122 4.409 4.340 -0.087 0.000 0.212 210 Q C 0.477 176.389 176.000 -0.147 0.000 0.970 210 Q CA 0.491 56.229 55.803 -0.107 0.000 0.941 210 Q CB 0.207 28.904 28.738 -0.068 0.000 0.998 210 Q HN 0.467 nan 8.270 nan 0.000 0.518 211 G N 1.343 110.002 108.800 -0.234 0.000 2.131 211 G HA2 -0.297 3.611 3.960 -0.087 0.000 0.223 211 G HA3 -0.297 3.611 3.960 -0.087 0.000 0.223 211 G C 0.047 174.830 174.900 -0.195 0.000 0.990 211 G CA 0.107 45.061 45.100 -0.243 0.000 0.671 211 G HN 0.354 nan 8.290 nan 0.000 0.521 212 M N 1.454 120.945 119.600 -0.182 0.000 2.260 212 M HA 0.274 4.702 4.480 -0.087 0.000 0.348 212 M C -0.337 175.899 176.300 -0.108 0.000 1.342 212 M CA 0.159 55.387 55.300 -0.120 0.000 1.040 212 M CB 0.208 32.744 32.600 -0.106 0.000 1.810 212 M HN 0.120 nan 8.290 nan 0.000 0.453 213 D N 5.810 126.177 120.400 -0.055 0.000 2.351 213 D HA 0.290 4.878 4.640 -0.087 0.000 0.251 213 D C -0.797 175.512 176.300 0.016 0.000 1.137 213 D CA 0.332 54.319 54.000 -0.023 0.000 0.879 213 D CB 0.626 41.427 40.800 0.001 0.000 1.181 213 D HN 0.548 nan 8.370 nan 0.000 0.448 214 L N 4.783 126.017 121.223 0.018 0.000 2.337 214 L HA 0.328 4.616 4.340 -0.087 0.000 0.269 214 L C -2.304 174.692 176.870 0.210 0.000 1.018 214 L CA -1.984 52.901 54.840 0.074 0.000 0.876 214 L CB 1.499 43.465 42.059 -0.156 0.000 1.236 214 L HN 0.025 nan 8.230 nan 0.000 0.436 215 P HA 0.036 nan 4.420 nan 0.000 0.266 215 P C 0.007 177.554 177.300 0.411 0.000 1.195 215 P CA -0.096 63.158 63.100 0.256 0.000 0.768 215 P CB 0.709 32.525 31.700 0.193 0.000 0.838 216 A N 3.345 126.351 122.820 0.310 0.000 2.507 216 A HA 0.467 4.735 4.320 -0.087 0.000 0.235 216 A C -0.011 177.744 177.584 0.286 0.000 1.070 216 A CA 0.629 52.826 52.037 0.266 0.000 0.768 216 A CB -0.807 18.263 19.000 0.117 0.000 1.011 216 A HN 0.602 nan 8.150 nan 0.000 0.502 217 F N -1.863 118.041 119.950 -0.076 0.000 2.817 217 F HA 0.736 5.209 4.527 -0.090 0.000 0.317 217 F C -0.937 174.750 175.800 -0.188 0.000 1.168 217 F CA -1.041 56.870 58.000 -0.149 0.000 0.911 217 F CB 0.957 39.791 39.000 -0.277 0.000 1.337 217 F HN 0.554 nan 8.300 nan 0.000 0.464 218 E N 1.971 122.066 120.200 -0.175 0.000 2.277 218 E HA 0.732 5.030 4.350 -0.087 0.000 0.266 218 E C -1.160 175.362 176.600 -0.130 0.000 0.901 218 E CA -1.185 55.054 56.400 -0.269 0.000 0.782 218 E CB 2.916 32.537 29.700 -0.131 0.000 1.228 218 E HN 0.789 nan 8.360 nan 0.000 0.424 219 M N -0.321 119.170 119.600 -0.182 0.000 2.534 219 M HA 0.472 4.900 4.480 -0.087 0.000 0.280 219 M C -1.941 174.299 176.300 -0.101 0.000 1.217 219 M CA -1.008 54.258 55.300 -0.056 0.000 0.893 219 M CB 2.171 34.815 32.600 0.073 0.000 1.730 219 M HN 0.069 nan 8.290 nan 0.000 0.483 220 D N 3.577 123.923 120.400 -0.090 0.000 2.308 220 D HA 0.667 5.255 4.640 -0.087 0.000 0.251 220 D C -0.283 175.904 176.300 -0.187 0.000 1.127 220 D CA 0.101 53.991 54.000 -0.182 0.000 0.876 220 D CB 1.215 41.881 40.800 -0.223 0.000 1.176 220 D HN 0.703 nan 8.370 nan 0.000 0.446 221 I N -1.737 118.687 120.570 -0.243 0.000 3.206 221 I HA 0.561 4.679 4.170 -0.087 0.000 0.313 221 I C -1.263 174.662 176.117 -0.320 0.000 1.103 221 I CA -1.136 60.081 61.300 -0.139 0.000 0.985 221 I CB 1.695 39.685 38.000 -0.017 0.000 1.240 221 I HN 0.024 nan 8.210 nan 0.000 0.464 222 Y N 1.426 121.821 120.300 0.159 0.000 2.328 222 Y HA 0.565 5.063 4.550 -0.087 0.000 0.333 222 Y C -0.119 175.911 175.900 0.216 0.000 0.958 222 Y CA -0.509 57.738 58.100 0.246 0.000 1.167 222 Y CB 1.394 40.147 38.460 0.488 0.000 1.151 222 Y HN 0.484 nan 8.280 nan 0.000 0.470 223 R N 2.791 123.411 120.500 0.200 0.000 2.338 223 R HA 0.330 4.618 4.340 -0.087 0.000 0.317 223 R C -0.510 175.834 176.300 0.073 0.000 0.968 223 R CA -0.811 55.311 56.100 0.037 0.000 0.849 223 R CB 0.620 30.913 30.300 -0.012 0.000 1.128 223 R HN 0.721 nan 8.270 nan 0.000 0.448 224 N N 3.736 122.368 118.700 -0.113 0.000 2.412 224 N HA -0.057 4.631 4.740 -0.087 0.000 0.258 224 N C 0.290 175.799 175.510 -0.002 0.000 1.236 224 N CA 0.417 53.466 53.050 -0.002 0.000 0.882 224 N CB 0.638 38.923 38.487 -0.337 0.000 1.066 224 N HN 0.685 nan 8.380 nan 0.000 0.465 225 L N 1.983 123.260 121.223 0.090 0.000 2.515 225 L HA 0.435 4.723 4.340 -0.087 0.000 0.223 225 L C 1.237 178.122 176.870 0.025 0.000 1.079 225 L CA 0.330 55.203 54.840 0.056 0.000 0.857 225 L CB -0.337 41.786 42.059 0.107 0.000 1.050 225 L HN 0.829 nan 8.230 nan 0.000 0.476 226 G N -0.300 108.522 108.800 0.037 0.000 2.347 226 G HA2 0.012 3.920 3.960 -0.087 0.000 0.341 226 G HA3 0.012 3.920 3.960 -0.087 0.000 0.341 226 G C -1.017 173.892 174.900 0.015 0.000 1.287 226 G CA -0.291 44.813 45.100 0.007 0.000 0.984 226 G HN 0.073 nan 8.290 nan 0.000 0.526 227 S N -1.659 114.018 115.700 -0.039 0.000 2.638 227 S HA 0.840 5.258 4.470 -0.087 0.000 0.298 227 S C -0.465 174.003 174.600 -0.220 0.000 1.111 227 S CA -0.647 57.482 58.200 -0.119 0.000 1.027 227 S CB 2.162 65.302 63.200 -0.099 0.000 1.064 227 S HN 1.526 nan 8.310 nan 0.000 0.525 228 V N 1.916 121.542 119.914 -0.481 0.000 2.487 228 V HA 0.429 4.497 4.120 -0.087 0.000 0.298 228 V C -0.350 175.495 176.094 -0.416 0.000 1.028 228 V CA -0.692 61.303 62.300 -0.508 0.000 0.860 228 V CB 1.554 32.812 31.823 -0.942 0.000 0.991 228 V HN 1.012 nan 8.190 nan 0.000 0.427 229 D N 2.239 122.521 120.400 -0.196 0.000 2.348 229 D HA 0.370 4.958 4.640 -0.087 0.000 0.249 229 D C -0.249 175.899 176.300 -0.253 0.000 1.110 229 D CA -0.270 53.650 54.000 -0.134 0.000 0.967 229 D CB 0.866 41.677 40.800 0.018 0.000 1.139 229 D HN 0.228 nan 8.370 nan 0.000 0.466 230 F N 1.017 120.799 119.950 -0.280 0.000 2.506 230 F HA 0.212 4.687 4.527 -0.087 0.000 0.351 230 F C -1.318 174.129 175.800 -0.589 0.000 1.136 230 F CA -1.261 56.402 58.000 -0.561 0.000 1.298 230 F CB 0.091 38.849 39.000 -0.404 0.000 1.145 230 F HN 0.181 nan 8.300 nan 0.000 0.593 231 P HA 0.100 nan 4.420 nan 0.000 0.264 231 P C -0.840 176.340 177.300 -0.201 0.000 1.193 231 P CA 0.240 63.106 63.100 -0.390 0.000 0.763 231 P CB 0.465 31.917 31.700 -0.414 0.000 0.810 232 R N 0.658 121.092 120.500 -0.110 0.000 2.867 232 R HA 0.556 4.844 4.340 -0.087 0.000 0.268 232 R C 0.420 176.702 176.300 -0.030 0.000 1.014 232 R CA -0.808 55.260 56.100 -0.053 0.000 0.946 232 R CB 1.417 31.720 30.300 0.005 0.000 1.208 232 R HN 0.410 nan 8.270 nan 0.000 0.477 233 T N -1.747 112.803 114.554 -0.005 0.000 2.732 233 T HA 0.195 4.493 4.350 -0.087 0.000 0.287 233 T C 1.309 176.018 174.700 0.014 0.000 0.993 233 T CA -0.136 61.970 62.100 0.010 0.000 0.966 233 T CB 0.895 69.779 68.868 0.028 0.000 1.047 233 T HN 0.648 nan 8.240 nan 0.000 0.527 234 A N -0.176 122.654 122.820 0.015 0.000 2.259 234 A HA 0.051 4.319 4.320 -0.087 0.000 0.212 234 A C 1.380 178.977 177.584 0.022 0.000 1.178 234 A CA 0.901 52.947 52.037 0.015 0.000 0.734 234 A CB -0.708 18.300 19.000 0.013 0.000 0.774 234 A HN 0.797 nan 8.150 nan 0.000 0.481 235 D N -1.540 118.876 120.400 0.028 0.000 2.395 235 D HA 0.307 4.895 4.640 -0.087 0.000 0.213 235 D C 1.288 177.618 176.300 0.049 0.000 1.110 235 D CA 0.843 54.864 54.000 0.034 0.000 0.835 235 D CB 0.199 41.018 40.800 0.031 0.000 0.965 235 D HN 0.437 nan 8.370 nan 0.000 0.505 236 G N 1.310 110.144 108.800 0.055 0.000 2.168 236 G HA2 -0.246 3.662 3.960 -0.087 0.000 0.257 236 G HA3 -0.246 3.662 3.960 -0.087 0.000 0.257 236 G C -0.169 174.766 174.900 0.057 0.000 0.997 236 G CA 0.092 45.246 45.100 0.090 0.000 0.708 236 G HN 0.280 nan 8.290 nan 0.000 0.520 237 D N 0.093 120.516 120.400 0.038 0.000 2.283 237 D HA 0.391 4.979 4.640 -0.087 0.000 0.248 237 D C 1.329 177.640 176.300 0.018 0.000 1.072 237 D CA -0.572 53.446 54.000 0.030 0.000 0.929 237 D CB 1.086 41.915 40.800 0.048 0.000 1.182 237 D HN 0.176 nan 8.370 nan 0.000 0.433 238 L N 0.937 122.168 121.223 0.014 0.000 2.559 238 L HA 0.015 4.303 4.340 -0.087 0.000 0.282 238 L C 1.163 178.033 176.870 0.001 0.000 1.232 238 L CA 0.074 54.900 54.840 -0.025 0.000 0.885 238 L CB 0.357 42.433 42.059 0.030 0.000 1.131 238 L HN 0.535 nan 8.230 nan 0.000 0.498 239 A N 2.536 125.220 122.820 -0.227 0.000 2.431 239 A HA 0.581 4.849 4.320 -0.087 0.000 0.239 239 A C 0.621 177.623 177.584 -0.969 0.000 1.230 239 A CA 0.505 52.337 52.037 -0.343 0.000 0.928 239 A CB 0.404 19.307 19.000 -0.163 0.000 1.006 239 A HN 0.872 nan 8.150 nan 0.000 0.520 240 G N -2.218 105.939 108.800 -1.072 0.000 2.430 240 G HA2 0.481 4.389 3.960 -0.087 0.000 0.300 240 G HA3 0.481 4.389 3.960 -0.087 0.000 0.300 240 G C -0.946 173.756 174.900 -0.329 0.000 1.330 240 G CA 0.424 44.917 45.100 -1.012 0.000 0.813 240 G HN 0.376 nan 8.290 nan 0.000 0.487 241 T N -1.678 112.899 114.554 0.038 0.000 2.716 241 T HA 0.568 4.866 4.350 -0.087 0.000 0.286 241 T C -0.334 174.679 174.700 0.522 0.000 1.052 241 T CA -0.230 62.099 62.100 0.381 0.000 1.024 241 T CB 1.425 70.526 68.868 0.387 0.000 1.349 241 T HN 0.859 nan 8.240 nan 0.000 0.525 242 V N 3.562 123.803 119.914 0.545 0.000 2.617 242 V HA 0.117 4.185 4.120 -0.087 0.000 0.304 242 V C 1.001 177.225 176.094 0.218 0.000 1.040 242 V CA -0.066 62.445 62.300 0.352 0.000 1.149 242 V CB -0.109 31.838 31.823 0.206 0.000 0.914 242 V HN 0.770 nan 8.190 nan 0.000 0.487 243 H N 7.877 126.967 119.070 0.034 0.000 2.897 243 H HA 0.059 4.563 4.556 -0.087 0.000 0.347 243 H C -1.645 173.692 175.328 0.016 0.000 1.068 243 H CA -1.366 54.694 56.048 0.022 0.000 1.426 243 H CB 1.654 31.384 29.762 -0.053 0.000 1.410 243 H HN 0.389 nan 8.280 nan 0.000 0.597 244 P HA -0.106 nan 4.420 nan 0.000 0.219 244 P C 0.950 178.357 177.300 0.180 0.000 1.146 244 P CA 1.367 64.489 63.100 0.037 0.000 0.808 244 P CB 0.210 31.878 31.700 -0.054 0.000 0.779 245 Q N -1.764 118.247 119.800 0.351 0.000 2.432 245 Q HA 0.019 4.307 4.340 -0.087 0.000 0.205 245 Q C 1.653 177.670 176.000 0.029 0.000 0.945 245 Q CA 0.412 56.303 55.803 0.147 0.000 0.924 245 Q CB -0.214 28.553 28.738 0.048 0.000 1.016 245 Q HN 0.205 nan 8.270 nan 0.000 0.503 246 L N 0.065 121.322 121.223 0.057 0.000 2.316 246 L HA 0.095 4.382 4.340 -0.087 0.000 0.207 246 L C 0.605 177.511 176.870 0.060 0.000 1.070 246 L CA 0.694 55.497 54.840 -0.062 0.000 0.820 246 L CB 0.064 41.958 42.059 -0.275 0.000 0.992 246 L HN -0.025 nan 8.230 nan 0.000 0.466 247 Q N 1.242 121.085 119.800 0.071 0.000 2.308 247 Q HA -0.037 4.251 4.340 -0.087 0.000 0.313 247 Q C -0.010 175.946 176.000 -0.072 0.000 1.075 247 Q CA 1.363 57.179 55.803 0.022 0.000 0.995 247 Q CB -0.175 28.591 28.738 0.047 0.000 1.107 247 Q HN 0.460 nan 8.270 nan 0.000 0.380 248 D N 2.424 122.739 120.400 -0.142 0.000 3.006 248 D HA -0.197 4.390 4.640 -0.087 0.000 0.205 248 D C -0.664 175.389 176.300 -0.411 0.000 1.075 248 D CA 1.146 54.990 54.000 -0.260 0.000 1.000 248 D CB -1.159 39.464 40.800 -0.295 0.000 1.097 248 D HN 0.769 nan 8.370 nan 0.000 0.426 249 H N 0.595 119.599 119.070 -0.109 0.000 2.539 249 H HA 0.210 4.714 4.556 -0.087 0.000 0.293 249 H C -0.249 174.990 175.328 -0.150 0.000 1.156 249 H CA -0.331 55.649 56.048 -0.113 0.000 1.012 249 H CB -0.171 29.514 29.762 -0.128 0.000 1.600 249 H HN 0.159 nan 8.280 nan 0.000 0.538 250 D N 0.217 120.549 120.400 -0.114 0.000 2.472 250 D HA -0.055 4.533 4.640 -0.087 0.000 0.237 250 D C 0.482 176.742 176.300 -0.067 0.000 1.141 250 D CA 0.430 54.279 54.000 -0.252 0.000 0.875 250 D CB 0.309 40.900 40.800 -0.348 0.000 1.192 250 D HN 0.157 nan 8.370 nan 0.000 0.450 251 F N -1.163 118.675 119.950 -0.187 0.000 2.794 251 F HA -0.263 4.212 4.527 -0.086 0.000 0.335 251 F C 0.663 176.523 175.800 0.099 0.000 0.653 251 F CA 0.665 58.563 58.000 -0.170 0.000 1.266 251 F CB -1.723 37.048 39.000 -0.381 0.000 1.666 251 F HN 0.383 nan 8.300 nan 0.000 0.314 252 E N 1.679 121.975 120.200 0.161 0.000 2.248 252 E HA 0.350 4.648 4.350 -0.087 0.000 0.272 252 E C -2.234 174.315 176.600 -0.085 0.000 1.008 252 E CA -2.046 54.425 56.400 0.118 0.000 0.856 252 E CB 0.772 30.508 29.700 0.061 0.000 1.120 252 E HN -0.188 nan 8.360 nan 0.000 0.397 253 P HA 0.020 nan 4.420 nan 0.000 0.268 253 P C -0.994 176.051 177.300 -0.426 0.000 1.205 253 P CA -0.177 62.550 63.100 -0.621 0.000 0.771 253 P CB 0.390 31.876 31.700 -0.357 0.000 0.858 254 L N 3.905 124.846 121.223 -0.469 0.000 2.377 254 L HA 0.468 4.756 4.340 -0.087 0.000 0.270 254 L C -0.444 176.298 176.870 -0.213 0.000 0.991 254 L CA -0.683 53.938 54.840 -0.364 0.000 0.851 254 L CB 0.999 42.752 42.059 -0.509 0.000 1.218 254 L HN 0.145 nan 8.230 nan 0.000 0.420 255 R N 4.820 125.258 120.500 -0.104 0.000 2.500 255 R HA 0.593 4.881 4.340 -0.087 0.000 0.275 255 R C -2.388 174.005 176.300 0.155 0.000 1.051 255 R CA -1.888 54.223 56.100 0.019 0.000 1.088 255 R CB -0.200 30.085 30.300 -0.025 0.000 1.063 255 R HN 0.417 nan 8.270 nan 0.000 0.511 256 P HA 0.016 nan 4.420 nan 0.000 0.265 256 P C 0.547 177.854 177.300 0.013 0.000 1.187 256 P CA 1.084 64.213 63.100 0.049 0.000 0.766 256 P CB 0.615 32.265 31.700 -0.083 0.000 0.820 257 G N 1.228 110.025 108.800 -0.005 0.000 2.225 257 G HA2 -0.240 3.668 3.960 -0.087 0.000 0.254 257 G HA3 -0.240 3.668 3.960 -0.087 0.000 0.254 257 G C 0.107 174.990 174.900 -0.028 0.000 0.988 257 G CA -0.212 44.876 45.100 -0.020 0.000 0.625 257 G HN 0.557 nan 8.290 nan 0.000 0.527 258 E N 1.856 122.044 120.200 -0.019 0.000 2.373 258 E HA 0.408 4.706 4.350 -0.087 0.000 0.263 258 E C -2.359 174.159 176.600 -0.136 0.000 1.073 258 E CA -1.648 54.694 56.400 -0.096 0.000 0.894 258 E CB 0.970 30.594 29.700 -0.126 0.000 1.008 258 E HN 0.181 nan 8.360 nan 0.000 0.420 259 P HA 0.046 nan 4.420 nan 0.000 0.282 259 P C 0.016 177.075 177.300 -0.402 0.000 1.262 259 P CA 0.300 63.161 63.100 -0.398 0.000 0.773 259 P CB 0.329 31.498 31.700 -0.885 0.000 0.879 260 I N -1.598 118.793 120.570 -0.298 0.000 4.312 260 I HA 0.384 4.501 4.170 -0.087 0.000 0.324 260 I C -0.400 175.314 176.117 -0.672 0.000 1.298 260 I CA 0.153 61.148 61.300 -0.510 0.000 1.231 260 I CB 0.178 37.832 38.000 -0.576 0.000 1.152 260 I HN -0.062 nan 8.210 nan 0.000 0.421 261 F N 1.599 121.639 119.950 0.150 0.000 2.613 261 F HA 0.657 5.132 4.527 -0.087 0.000 0.314 261 F C -0.352 175.589 175.800 0.235 0.000 1.075 261 F CA -0.992 57.111 58.000 0.172 0.000 0.945 261 F CB 1.569 40.626 39.000 0.095 0.000 1.310 261 F HN -0.277 nan 8.300 nan 0.000 0.467 262 K N 2.330 122.927 120.400 0.328 0.000 2.394 262 K HA 0.607 4.874 4.320 -0.087 0.000 0.260 262 K C -1.449 175.191 176.600 0.067 0.000 0.967 262 K CA -0.209 56.173 56.287 0.158 0.000 0.855 262 K CB 0.655 33.140 32.500 -0.025 0.000 1.101 262 K HN 0.638 nan 8.250 nan 0.000 0.433 263 L N 4.959 126.199 121.223 0.028 0.000 2.436 263 L HA 0.233 4.521 4.340 -0.087 0.000 0.265 263 L C 0.731 177.587 176.870 -0.024 0.000 1.168 263 L CA -0.580 54.191 54.840 -0.115 0.000 0.815 263 L CB 0.212 42.240 42.059 -0.051 0.000 1.109 263 L HN 0.667 nan 8.230 nan 0.000 0.462 264 F N -0.000 119.979 119.950 0.049 0.000 2.269 264 F HA -0.193 4.282 4.527 -0.087 0.000 0.301 264 F C 2.712 178.530 175.800 0.030 0.000 1.082 264 F CA 1.144 59.165 58.000 0.035 0.000 1.360 264 F CB -1.092 37.923 39.000 0.025 0.000 1.041 264 F HN 0.648 nan 8.300 nan 0.000 0.512 265 S N -0.699 115.105 115.700 0.173 0.000 2.515 265 S HA 0.223 4.641 4.470 -0.087 0.000 0.231 265 S C 1.977 176.631 174.600 0.090 0.000 0.987 265 S CA 0.765 59.033 58.200 0.112 0.000 0.936 265 S CB -0.410 62.836 63.200 0.076 0.000 0.766 265 S HN 0.626 nan 8.310 nan 0.000 0.528 266 G N 0.453 109.311 108.800 0.095 0.000 2.213 266 G HA2 -0.216 3.692 3.960 -0.087 0.000 0.226 266 G HA3 -0.216 3.692 3.960 -0.087 0.000 0.226 266 G C -0.244 174.701 174.900 0.075 0.000 0.992 266 G CA -0.043 45.105 45.100 0.080 0.000 0.632 266 G HN 0.628 nan 8.290 nan 0.000 0.511 267 E N 1.312 121.555 120.200 0.071 0.000 2.383 267 E HA 0.419 4.717 4.350 -0.087 0.000 0.264 267 E C -0.730 175.935 176.600 0.109 0.000 1.050 267 E CA -0.248 56.198 56.400 0.076 0.000 0.896 267 E CB 0.663 30.399 29.700 0.060 0.000 0.982 267 E HN 0.231 nan 8.360 nan 0.000 0.424 268 D N 1.237 121.713 120.400 0.126 0.000 2.210 268 D HA 0.216 4.803 4.640 -0.087 0.000 0.249 268 D C -0.733 175.651 176.300 0.139 0.000 1.078 268 D CA -0.364 53.742 54.000 0.177 0.000 0.875 268 D CB 1.589 42.478 40.800 0.148 0.000 1.175 268 D HN 0.010 nan 8.370 nan 0.000 0.440 269 V N 3.163 123.190 119.914 0.188 0.000 2.427 269 V HA 0.374 4.442 4.120 -0.087 0.000 0.286 269 V C 0.277 176.442 176.094 0.120 0.000 1.034 269 V CA -0.710 61.700 62.300 0.182 0.000 0.893 269 V CB 1.279 33.294 31.823 0.320 0.000 0.982 269 V HN 0.297 nan 8.190 nan 0.000 0.452 270 L N 3.735 125.008 121.223 0.085 0.000 2.331 270 L HA 0.501 4.789 4.340 -0.087 0.000 0.275 270 L C -0.563 176.372 176.870 0.109 0.000 1.022 270 L CA -1.004 53.863 54.840 0.045 0.000 0.812 270 L CB 1.258 43.322 42.059 0.009 0.000 1.257 270 L HN 0.560 nan 8.230 nan 0.000 0.435 271 Y N 1.645 121.917 120.300 -0.047 0.000 2.650 271 Y HA -0.031 4.467 4.550 -0.087 0.000 0.331 271 Y C 0.699 176.595 175.900 -0.007 0.000 1.165 271 Y CA -0.052 58.038 58.100 -0.017 0.000 1.473 271 Y CB 0.371 38.799 38.460 -0.054 0.000 1.224 271 Y HN 0.576 nan 8.280 nan 0.000 0.533 272 E N 3.816 123.803 120.200 -0.355 0.000 2.437 272 E HA 0.196 4.493 4.350 -0.087 0.000 0.195 272 E C 0.646 176.912 176.600 -0.556 0.000 1.029 272 E CA -0.192 55.993 56.400 -0.358 0.000 0.948 272 E CB 0.258 29.869 29.700 -0.149 0.000 1.082 272 E HN 0.852 nan 8.360 nan 0.000 0.456 273 G N 0.541 108.588 108.800 -1.256 0.000 2.539 273 G HA2 -0.026 3.882 3.960 -0.087 0.000 0.258 273 G HA3 -0.026 3.882 3.960 -0.087 0.000 0.258 273 G C 0.223 174.883 174.900 -0.401 0.000 1.202 273 G CA -0.404 44.200 45.100 -0.826 0.000 0.851 273 G HN -0.029 nan 8.290 nan 0.000 0.556 274 D N -0.702 119.601 120.400 -0.162 0.000 2.277 274 D HA 0.074 4.662 4.640 -0.087 0.000 0.208 274 D C 0.961 177.251 176.300 -0.017 0.000 0.962 274 D CA 0.950 54.904 54.000 -0.076 0.000 0.865 274 D CB 0.337 41.114 40.800 -0.038 0.000 0.939 274 D HN 0.228 nan 8.370 nan 0.000 0.510 275 S N -0.518 115.209 115.700 0.045 0.000 2.570 275 S HA 0.438 4.856 4.470 -0.087 0.000 0.286 275 S C 0.048 174.753 174.600 0.175 0.000 1.099 275 S CA -0.810 57.447 58.200 0.095 0.000 0.913 275 S CB 2.302 65.559 63.200 0.094 0.000 1.085 275 S HN -0.031 nan 8.310 nan 0.000 0.480 276 I N 2.776 123.411 120.570 0.108 0.000 2.752 276 I HA 0.118 4.236 4.170 -0.087 0.000 0.289 276 I C 0.277 176.412 176.117 0.030 0.000 1.197 276 I CA 0.169 61.493 61.300 0.039 0.000 1.432 276 I CB 0.032 38.022 38.000 -0.017 0.000 1.359 276 I HN 0.458 nan 8.210 nan 0.000 0.571 277 V N 4.962 124.810 119.914 -0.110 0.000 3.156 277 V HA 0.532 4.599 4.120 -0.087 0.000 0.311 277 V C -1.484 174.414 176.094 -0.327 0.000 1.208 277 V CA -0.818 61.460 62.300 -0.037 0.000 1.063 277 V CB 2.146 33.989 31.823 0.033 0.000 1.098 277 V HN 0.457 nan 8.190 nan 0.000 0.452 278 Y N 0.827 121.151 120.300 0.039 0.000 2.526 278 Y HA 0.646 5.144 4.550 -0.086 0.000 0.328 278 Y C -2.672 173.165 175.900 -0.105 0.000 0.995 278 Y CA -2.577 55.534 58.100 0.018 0.000 1.304 278 Y CB 1.587 40.192 38.460 0.243 0.000 1.096 278 Y HN 0.464 nan 8.280 nan 0.000 0.499 279 P HA 0.205 nan 4.420 nan 0.000 0.271 279 P C -0.690 176.385 177.300 -0.375 0.000 1.216 279 P CA 0.003 62.966 63.100 -0.228 0.000 0.771 279 P CB 1.338 32.700 31.700 -0.563 0.000 0.864 280 V N 3.863 123.572 119.914 -0.342 0.000 3.007 280 V HA 0.419 4.487 4.120 -0.087 0.000 0.311 280 V C -0.398 175.537 176.094 -0.265 0.000 1.120 280 V CA -0.663 61.219 62.300 -0.696 0.000 0.980 280 V CB 1.140 32.280 31.823 -1.138 0.000 1.033 280 V HN 0.429 nan 8.190 nan 0.000 0.429 281 F N 1.318 121.085 119.950 -0.305 0.000 2.983 281 F HA -0.184 4.290 4.527 -0.088 0.000 0.288 281 F C 0.411 176.213 175.800 0.002 0.000 0.980 281 F CA 0.140 58.076 58.000 -0.106 0.000 0.965 281 F CB -1.333 37.671 39.000 0.007 0.000 0.967 281 F HN 0.285 nan 8.300 nan 0.000 0.800 282 I N 1.591 122.176 120.570 0.024 0.000 2.421 282 I HA 0.050 4.168 4.170 -0.087 0.000 0.291 282 I C 1.145 177.325 176.117 0.105 0.000 1.089 282 I CA -0.019 61.310 61.300 0.048 0.000 1.354 282 I CB 0.261 38.195 38.000 -0.109 0.000 1.413 282 I HN 0.446 nan 8.210 nan 0.000 0.513 283 N N 4.100 122.913 118.700 0.188 0.000 2.726 283 N HA -0.189 4.499 4.740 -0.087 0.000 0.253 283 N C -0.309 175.381 175.510 0.300 0.000 1.059 283 N CA 0.449 53.683 53.050 0.308 0.000 0.701 283 N CB -0.630 38.030 38.487 0.288 0.000 0.899 283 N HN 0.683 nan 8.380 nan 0.000 0.548 284 E N 0.140 120.494 120.200 0.256 0.000 2.229 284 E HA 0.667 4.965 4.350 -0.087 0.000 0.283 284 E C 1.161 177.897 176.600 0.226 0.000 1.030 284 E CA 0.176 56.628 56.400 0.086 0.000 0.836 284 E CB 0.793 30.305 29.700 -0.314 0.000 1.068 284 E HN 0.278 nan 8.360 nan 0.000 0.401 285 A N 4.937 127.832 122.820 0.124 0.000 1.892 285 A HA -0.211 4.057 4.320 -0.087 0.000 0.218 285 A C 2.061 179.702 177.584 0.095 0.000 1.188 285 A CA 2.218 54.283 52.037 0.047 0.000 0.631 285 A CB -1.074 17.879 19.000 -0.078 0.000 0.822 285 A HN 0.804 nan 8.150 nan 0.000 0.447 286 A N -2.281 120.551 122.820 0.019 0.000 2.172 286 A HA 0.047 4.315 4.320 -0.087 0.000 0.216 286 A C 1.786 179.583 177.584 0.356 0.000 1.154 286 A CA 1.153 53.239 52.037 0.080 0.000 0.701 286 A CB -0.523 18.448 19.000 -0.049 0.000 0.789 286 A HN 0.585 nan 8.150 nan 0.000 0.465 287 Y N -2.384 118.038 120.300 0.204 0.000 2.500 287 Y HA 0.080 4.578 4.550 -0.087 0.000 0.270 287 Y C 1.731 177.782 175.900 0.251 0.000 1.134 287 Y CA -0.790 57.424 58.100 0.190 0.000 1.293 287 Y CB -0.992 37.561 38.460 0.155 0.000 1.063 287 Y HN 0.405 nan 8.280 nan 0.000 0.534 288 Y N 1.460 121.916 120.300 0.260 0.000 2.069 288 Y HA -0.332 4.166 4.550 -0.087 0.000 0.278 288 Y C 2.517 178.397 175.900 -0.033 0.000 1.175 288 Y CA 2.184 60.335 58.100 0.085 0.000 1.134 288 Y CB -0.720 37.681 38.460 -0.098 0.000 0.965 288 Y HN 0.340 nan 8.280 nan 0.000 0.498 289 E N 0.262 120.567 120.200 0.175 0.000 2.347 289 E HA -0.145 4.152 4.350 -0.087 0.000 0.196 289 E C 1.292 177.974 176.600 0.137 0.000 1.008 289 E CA 1.068 57.520 56.400 0.087 0.000 0.852 289 E CB -0.324 29.454 29.700 0.131 0.000 0.783 289 E HN 0.413 nan 8.360 nan 0.000 0.505 290 K N 0.150 120.646 120.400 0.159 0.000 2.444 290 K HA 0.035 4.303 4.320 -0.087 0.000 0.193 290 K C -0.374 176.348 176.600 0.203 0.000 1.024 290 K CA 0.162 56.532 56.287 0.137 0.000 1.077 290 K CB -0.047 32.451 32.500 -0.003 0.000 0.833 290 K HN 0.251 nan 8.250 nan 0.000 0.517 291 H N -0.600 118.522 119.070 0.087 0.000 2.826 291 H HA -0.123 4.381 4.556 -0.087 0.000 0.306 291 H C -1.060 174.284 175.328 0.027 0.000 1.235 291 H CA 0.432 56.525 56.048 0.075 0.000 1.150 291 H CB -1.843 27.933 29.762 0.024 0.000 1.409 291 H HN -0.067 nan 8.280 nan 0.000 0.420 292 V N 0.283 120.264 119.914 0.112 0.000 2.419 292 V HA 0.406 4.474 4.120 -0.087 0.000 0.287 292 V C 0.897 176.970 176.094 -0.035 0.000 1.017 292 V CA 0.383 62.680 62.300 -0.005 0.000 0.844 292 V CB 1.609 33.390 31.823 -0.070 0.000 1.011 292 V HN 0.482 nan 8.190 nan 0.000 0.429 293 A N 5.318 127.894 122.820 -0.407 0.000 1.975 293 A HA 0.532 4.800 4.320 -0.087 0.000 0.215 293 A C 0.473 178.029 177.584 -0.047 0.000 1.170 293 A CA 1.125 52.722 52.037 -0.733 0.000 0.656 293 A CB 0.122 18.555 19.000 -0.946 0.000 0.821 293 A HN 1.143 nan 8.150 nan 0.000 0.449 294 F N -4.207 115.685 119.950 -0.097 0.000 2.770 294 F HA 0.627 5.101 4.527 -0.087 0.000 0.313 294 F C -1.494 174.314 175.800 0.014 0.000 1.154 294 F CA -1.602 56.384 58.000 -0.023 0.000 0.923 294 F CB 0.569 39.497 39.000 -0.119 0.000 1.301 294 F HN -0.150 nan 8.300 nan 0.000 0.449 295 L N 2.398 123.771 121.223 0.251 0.000 2.309 295 L HA 0.544 4.832 4.340 -0.087 0.000 0.282 295 L C -0.392 176.634 176.870 0.260 0.000 1.036 295 L CA -0.901 54.058 54.840 0.199 0.000 0.806 295 L CB 1.796 44.026 42.059 0.286 0.000 1.220 295 L HN 0.602 nan 8.230 nan 0.000 0.429 296 K N 1.972 122.500 120.400 0.213 0.000 2.201 296 K HA 0.425 4.693 4.320 -0.087 0.000 0.278 296 K C -0.302 176.453 176.600 0.258 0.000 1.027 296 K CA -0.336 56.080 56.287 0.216 0.000 0.909 296 K CB 1.527 34.128 32.500 0.169 0.000 1.062 296 K HN 0.686 nan 8.250 nan 0.000 0.465 297 S N 1.150 117.030 115.700 0.299 0.000 2.568 297 S HA 0.326 4.743 4.470 -0.087 0.000 0.293 297 S C -0.885 173.943 174.600 0.379 0.000 1.089 297 S CA -1.106 57.328 58.200 0.390 0.000 0.945 297 S CB 1.450 64.997 63.200 0.578 0.000 1.077 297 S HN 0.617 nan 8.310 nan 0.000 0.485 298 E N 1.117 121.484 120.200 0.279 0.000 2.175 298 E HA 0.366 4.664 4.350 -0.087 0.000 0.278 298 E C -0.768 175.865 176.600 0.055 0.000 0.969 298 E CA -0.937 55.589 56.400 0.211 0.000 0.796 298 E CB 1.128 30.904 29.700 0.126 0.000 1.104 298 E HN 0.620 nan 8.360 nan 0.000 0.395 299 K N 5.443 125.752 120.400 -0.152 0.000 2.316 299 K HA 0.241 4.508 4.320 -0.087 0.000 0.289 299 K C -0.391 176.021 176.600 -0.314 0.000 1.070 299 K CA -0.417 55.544 56.287 -0.544 0.000 0.928 299 K CB 0.320 32.191 32.500 -1.049 0.000 1.039 299 K HN 0.716 nan 8.250 nan 0.000 0.480 300 I N 0.750 121.148 120.570 -0.286 0.000 2.730 300 I HA 0.480 4.598 4.170 -0.087 0.000 0.298 300 I C -1.097 174.913 176.117 -0.180 0.000 1.089 300 I CA -1.293 59.904 61.300 -0.172 0.000 1.041 300 I CB 2.083 40.020 38.000 -0.105 0.000 1.235 300 I HN 0.512 nan 8.210 nan 0.000 0.423 301 R N 5.020 125.437 120.500 -0.138 0.000 2.207 301 R HA 0.631 4.919 4.340 -0.087 0.000 0.334 301 R C -0.792 175.430 176.300 -0.129 0.000 1.013 301 R CA -0.486 55.534 56.100 -0.132 0.000 0.858 301 R CB 1.213 31.451 30.300 -0.104 0.000 1.094 301 R HN 0.720 nan 8.270 nan 0.000 0.457 302 V N 0.841 120.661 119.914 -0.157 0.000 2.850 302 V HA 0.612 4.680 4.120 -0.087 0.000 0.315 302 V C -0.264 175.685 176.094 -0.242 0.000 1.064 302 V CA -0.706 61.491 62.300 -0.171 0.000 0.979 302 V CB 2.025 33.752 31.823 -0.161 0.000 1.039 302 V HN 0.645 nan 8.190 nan 0.000 0.452 303 T N 2.713 117.134 114.554 -0.223 0.000 2.749 303 T HA 0.574 4.871 4.350 -0.087 0.000 0.287 303 T C -0.286 174.217 174.700 -0.328 0.000 0.970 303 T CA -0.248 61.690 62.100 -0.270 0.000 0.980 303 T CB 1.150 69.922 68.868 -0.160 0.000 0.924 303 T HN 0.687 nan 8.240 nan 0.000 0.456 304 V N 7.117 126.693 119.914 -0.564 0.000 2.350 304 V HA 0.311 4.379 4.120 -0.087 0.000 0.276 304 V C -2.075 173.877 176.094 -0.236 0.000 1.028 304 V CA -2.194 59.779 62.300 -0.545 0.000 0.860 304 V CB 0.902 32.010 31.823 -1.192 0.000 0.990 304 V HN 0.679 nan 8.190 nan 0.000 0.453 305 P HA 0.195 nan 4.420 nan 0.000 0.270 305 P C -0.229 177.233 177.300 0.269 0.000 1.223 305 P CA -0.051 63.104 63.100 0.091 0.000 0.785 305 P CB 0.531 32.285 31.700 0.091 0.000 0.923 306 A N 2.132 125.085 122.820 0.222 0.000 2.386 306 A HA 0.363 4.631 4.320 -0.087 0.000 0.248 306 A C -0.267 177.423 177.584 0.178 0.000 1.082 306 A CA -0.186 52.003 52.037 0.252 0.000 0.789 306 A CB -0.474 18.621 19.000 0.158 0.000 1.025 306 A HN 0.518 nan 8.150 nan 0.000 0.490 307 L N 2.743 124.001 121.223 0.059 0.000 2.337 307 L HA 0.376 4.664 4.340 -0.087 0.000 0.269 307 L C -0.933 175.943 176.870 0.010 0.000 1.018 307 L CA 0.024 54.884 54.840 0.032 0.000 0.876 307 L CB 0.574 42.638 42.059 0.009 0.000 1.236 307 L HN 0.570 nan 8.230 nan 0.000 0.436 308 L N 2.466 123.698 121.223 0.015 0.000 2.334 308 L HA 0.495 4.782 4.340 -0.087 0.000 0.276 308 L C 1.357 178.197 176.870 -0.051 0.000 1.014 308 L CA -0.639 54.194 54.840 -0.012 0.000 0.815 308 L CB 2.174 44.239 42.059 0.010 0.000 1.268 308 L HN 0.536 nan 8.230 nan 0.000 0.428 309 R N 1.903 122.353 120.500 -0.083 0.000 2.096 309 R HA -0.028 4.260 4.340 -0.087 0.000 0.240 309 R C 0.137 176.394 176.300 -0.071 0.000 1.139 309 R CA 1.409 57.443 56.100 -0.110 0.000 0.952 309 R CB 0.124 30.357 30.300 -0.112 0.000 0.854 309 R HN 0.508 nan 8.270 nan 0.000 0.436 310 L N -0.518 120.679 121.223 -0.044 0.000 2.303 310 L HA 0.339 4.627 4.340 -0.087 0.000 0.266 310 L C -0.247 176.615 176.870 -0.013 0.000 1.011 310 L CA -1.028 53.795 54.840 -0.029 0.000 0.818 310 L CB 2.112 44.155 42.059 -0.026 0.000 1.326 310 L HN -0.026 nan 8.230 nan 0.000 0.435 311 T N 1.316 115.865 114.554 -0.007 0.000 2.832 311 T HA 0.322 4.620 4.350 -0.087 0.000 0.296 311 T C -1.755 172.947 174.700 0.004 0.000 0.968 311 T CA -0.765 61.337 62.100 0.002 0.000 1.107 311 T CB 0.673 69.543 68.868 0.003 0.000 0.916 311 T HN 0.373 nan 8.240 nan 0.000 0.517 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.106 63.100 0.011 0.000 0.800 312 P CB 0.000 31.710 31.700 0.017 0.000 0.726