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 3nh8_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 0.000 174.570 174.600 -0.049 0.000 1.055 7 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 7 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 8 R N 1.465 121.913 120.500 -0.086 0.000 2.502 8 R HA 0.104 4.387 4.340 -0.094 0.000 0.292 8 R C -0.491 175.728 176.300 -0.135 0.000 0.998 8 R CA 0.420 56.443 56.100 -0.129 0.000 1.056 8 R CB 0.170 30.297 30.300 -0.289 0.000 0.939 8 R HN 0.755 nan 8.270 nan 0.000 0.411 9 E N 6.245 126.404 120.200 -0.068 0.000 2.200 9 E HA 0.229 4.522 4.350 -0.094 0.000 0.283 9 E C -2.150 174.420 176.600 -0.051 0.000 1.015 9 E CA -2.012 54.355 56.400 -0.055 0.000 0.819 9 E CB 1.348 31.039 29.700 -0.014 0.000 1.081 9 E HN 0.533 nan 8.360 nan 0.000 0.397 10 P HA 0.088 nan 4.420 nan 0.000 0.274 10 P C -0.791 176.484 177.300 -0.043 0.000 1.231 10 P CA -0.193 62.852 63.100 -0.092 0.000 0.790 10 P CB 0.570 32.205 31.700 -0.108 0.000 0.951 11 L N 2.980 124.168 121.223 -0.058 0.000 2.257 11 L HA 0.320 4.604 4.340 -0.094 0.000 0.290 11 L C 1.114 177.823 176.870 -0.269 0.000 1.044 11 L CA -0.143 54.588 54.840 -0.181 0.000 0.810 11 L CB 0.452 42.338 42.059 -0.288 0.000 1.193 11 L HN 0.385 nan 8.230 nan 0.000 0.425 12 L N 2.410 123.531 121.223 -0.170 0.000 2.694 12 L HA 0.253 4.536 4.340 -0.094 0.000 0.228 12 L C 0.672 177.484 176.870 -0.096 0.000 1.048 12 L CA -0.077 54.711 54.840 -0.086 0.000 0.887 12 L CB 0.332 42.352 42.059 -0.064 0.000 1.265 12 L HN 0.548 nan 8.230 nan 0.000 0.492 13 R N 1.649 121.998 120.500 -0.252 0.000 2.287 13 R HA 0.470 4.753 4.340 -0.094 0.000 0.327 13 R C -1.099 174.976 176.300 -0.375 0.000 1.109 13 R CA -0.133 55.618 56.100 -0.582 0.000 1.013 13 R CB 1.407 31.050 30.300 -1.095 0.000 1.126 13 R HN -0.111 nan 8.270 nan 0.000 0.503 14 V N 2.017 121.984 119.914 0.088 0.000 2.487 14 V HA 0.605 4.668 4.120 -0.094 0.000 0.298 14 V C -0.116 176.350 176.094 0.621 0.000 1.028 14 V CA -0.869 61.687 62.300 0.427 0.000 0.860 14 V CB 1.821 33.822 31.823 0.296 0.000 0.991 14 V HN 0.833 nan 8.190 nan 0.000 0.427 15 A N 4.292 127.432 122.820 0.533 0.000 2.340 15 A HA 0.911 5.175 4.320 -0.094 0.000 0.331 15 A C -0.963 176.713 177.584 0.154 0.000 1.140 15 A CA -0.615 51.547 52.037 0.209 0.000 0.801 15 A CB 1.868 20.746 19.000 -0.203 0.000 1.234 15 A HN 0.677 nan 8.150 nan 0.000 0.469 16 V N 2.360 122.335 119.914 0.103 0.000 2.376 16 V HA 0.436 4.500 4.120 -0.094 0.000 0.287 16 V C 0.068 176.228 176.094 0.109 0.000 1.015 16 V CA -0.322 62.046 62.300 0.113 0.000 0.834 16 V CB 1.431 33.309 31.823 0.092 0.000 1.001 16 V HN 1.025 nan 8.190 nan 0.000 0.428 17 T N 1.814 116.401 114.554 0.054 0.000 2.767 17 T HA 0.763 5.056 4.350 -0.094 0.000 0.288 17 T C 0.284 174.994 174.700 0.016 0.000 0.963 17 T CA -0.436 61.673 62.100 0.015 0.000 1.019 17 T CB 1.713 70.548 68.868 -0.055 0.000 0.923 17 T HN 0.806 nan 8.240 nan 0.000 0.468 18 G N -0.268 108.552 108.800 0.033 0.000 2.498 18 G HA2 0.605 4.508 3.960 -0.094 0.000 0.312 18 G HA3 0.605 4.508 3.960 -0.094 0.000 0.312 18 G C 0.737 175.614 174.900 -0.038 0.000 1.230 18 G CA -0.597 44.501 45.100 -0.003 0.000 0.968 18 G HN 1.634 nan 8.290 nan 0.000 0.481 19 G N -0.510 108.259 108.800 -0.051 0.000 2.143 19 G HA2 -0.296 3.608 3.960 -0.094 0.000 0.249 19 G HA3 -0.296 3.608 3.960 -0.094 0.000 0.249 19 G C 1.305 176.181 174.900 -0.040 0.000 0.981 19 G CA 1.177 46.259 45.100 -0.031 0.000 0.665 19 G HN 1.096 nan 8.290 nan 0.000 0.528 20 T N -0.132 114.347 114.554 -0.125 0.000 2.721 20 T HA -0.112 4.182 4.350 -0.094 0.000 0.268 20 T C 0.957 175.526 174.700 -0.218 0.000 1.038 20 T CA 1.965 63.943 62.100 -0.203 0.000 1.145 20 T CB -0.172 68.510 68.868 -0.310 0.000 0.858 20 T HN 0.793 nan 8.240 nan 0.000 0.459 21 H N -1.181 117.962 119.070 0.122 0.000 2.539 21 H HA 0.483 4.983 4.556 -0.093 0.000 0.332 21 H C 1.302 176.675 175.328 0.075 0.000 1.031 21 H CA -0.625 55.498 56.048 0.126 0.000 1.206 21 H CB 1.515 31.371 29.762 0.157 0.000 1.446 21 H HN 0.129 nan 8.280 nan 0.000 0.496 22 G N 2.066 110.969 108.800 0.172 0.000 2.498 22 G HA2 -0.272 3.632 3.960 -0.094 0.000 0.219 22 G HA3 -0.272 3.632 3.960 -0.094 0.000 0.219 22 G C 0.994 175.930 174.900 0.061 0.000 1.119 22 G CA 0.769 45.916 45.100 0.079 0.000 0.766 22 G HN 0.682 nan 8.290 nan 0.000 0.552 23 N N -0.048 118.703 118.700 0.085 0.000 2.203 23 N HA 0.074 4.757 4.740 -0.094 0.000 0.207 23 N C -0.052 175.510 175.510 0.087 0.000 1.130 23 N CA -0.265 52.823 53.050 0.062 0.000 0.861 23 N CB 0.168 38.668 38.487 0.021 0.000 1.005 23 N HN 0.271 nan 8.380 nan 0.000 0.507 24 E N 0.822 121.098 120.200 0.127 0.000 2.046 24 E HA 0.203 4.496 4.350 -0.094 0.000 0.279 24 E C 0.574 177.251 176.600 0.128 0.000 0.989 24 E CA -0.326 56.158 56.400 0.140 0.000 0.798 24 E CB 0.998 30.821 29.700 0.205 0.000 1.086 24 E HN 0.104 nan 8.360 nan 0.000 0.399 25 M N 0.872 120.556 119.600 0.140 0.000 2.388 25 M HA -0.061 4.363 4.480 -0.094 0.000 0.265 25 M C 1.830 178.275 176.300 0.243 0.000 1.088 25 M CA 0.558 55.977 55.300 0.198 0.000 1.134 25 M CB -0.571 32.149 32.600 0.199 0.000 1.384 25 M HN 0.570 nan 8.290 nan 0.000 0.447 26 C N 0.773 120.192 119.300 0.198 0.000 2.436 26 C HA -0.063 4.341 4.460 -0.094 0.000 0.277 26 C C 2.965 178.039 174.990 0.140 0.000 1.241 26 C CA 1.208 60.359 59.018 0.221 0.000 1.721 26 C CB -1.705 26.122 27.740 0.146 0.000 2.043 26 C HN 0.679 nan 8.230 nan 0.000 0.472 27 G N 0.534 109.385 108.800 0.086 0.000 2.553 27 G HA2 -0.248 3.656 3.960 -0.094 0.000 0.218 27 G HA3 -0.248 3.656 3.960 -0.094 0.000 0.218 27 G C 1.692 176.599 174.900 0.012 0.000 1.195 27 G CA 1.582 46.701 45.100 0.033 0.000 0.779 27 G HN 0.372 nan 8.290 nan 0.000 0.577 28 V N -0.316 119.605 119.914 0.011 0.000 2.252 28 V HA -0.252 3.812 4.120 -0.094 0.000 0.249 28 V C 2.475 178.466 176.094 -0.172 0.000 1.056 28 V CA 2.078 64.318 62.300 -0.100 0.000 1.022 28 V CB -0.636 31.088 31.823 -0.165 0.000 0.641 28 V HN 0.478 nan 8.190 nan 0.000 0.445 29 Y N -0.945 119.382 120.300 0.044 0.000 2.395 29 Y HA 0.037 4.531 4.550 -0.094 0.000 0.293 29 Y C 2.126 178.067 175.900 0.069 0.000 1.123 29 Y CA 0.781 58.916 58.100 0.058 0.000 1.227 29 Y CB -0.161 38.294 38.460 -0.008 0.000 1.012 29 Y HN 0.152 nan 8.280 nan 0.000 0.552 30 L N -1.106 120.136 121.223 0.032 0.000 2.027 30 L HA -0.217 4.067 4.340 -0.094 0.000 0.206 30 L C 2.684 179.201 176.870 -0.589 0.000 1.074 30 L CA 1.072 55.554 54.840 -0.597 0.000 0.745 30 L CB -0.879 40.619 42.059 -0.935 0.000 0.898 30 L HN 0.212 nan 8.230 nan 0.000 0.433 31 A N 0.386 123.108 122.820 -0.165 0.000 1.849 31 A HA -0.284 3.979 4.320 -0.094 0.000 0.217 31 A C 2.350 179.974 177.584 0.067 0.000 1.202 31 A CA 2.086 54.169 52.037 0.076 0.000 0.629 31 A CB -0.746 18.291 19.000 0.061 0.000 0.834 31 A HN 0.316 nan 8.150 nan 0.000 0.447 32 R N -2.352 118.147 120.500 -0.003 0.000 2.119 32 R HA -0.227 4.056 4.340 -0.094 0.000 0.246 32 R C 2.183 178.531 176.300 0.081 0.000 1.146 32 R CA 2.007 58.116 56.100 0.016 0.000 0.962 32 R CB -0.626 29.642 30.300 -0.053 0.000 0.863 32 R HN 0.727 nan 8.270 nan 0.000 0.442 33 Y N 0.232 120.506 120.300 -0.043 0.000 2.089 33 Y HA -0.267 4.226 4.550 -0.095 0.000 0.282 33 Y C 1.998 177.940 175.900 0.070 0.000 1.139 33 Y CA 1.434 59.519 58.100 -0.026 0.000 1.123 33 Y CB -0.298 38.097 38.460 -0.109 0.000 0.980 33 Y HN 0.084 nan 8.280 nan 0.000 0.493 34 W N 0.364 121.724 121.300 0.100 0.000 2.342 34 W HA -0.192 4.415 4.660 -0.089 0.000 0.297 34 W C 2.289 178.780 176.519 -0.048 0.000 1.213 34 W CA 1.087 58.433 57.345 0.001 0.000 1.251 34 W CB -1.296 28.217 29.460 0.089 0.000 1.136 34 W HN 0.222 nan 8.180 nan 0.000 0.526 35 L N 0.167 121.510 121.223 0.200 0.000 2.129 35 L HA -0.258 4.025 4.340 -0.094 0.000 0.212 35 L C 2.537 179.427 176.870 0.033 0.000 1.087 35 L CA 1.242 56.143 54.840 0.101 0.000 0.757 35 L CB -0.658 41.446 42.059 0.076 0.000 0.896 35 L HN -0.023 nan 8.230 nan 0.000 0.434 36 Q N -0.905 118.879 119.800 -0.027 0.000 2.376 36 Q HA 0.108 4.391 4.340 -0.094 0.000 0.206 36 Q C 0.346 176.268 176.000 -0.130 0.000 0.921 36 Q CA 0.584 56.338 55.803 -0.082 0.000 0.911 36 Q CB 0.398 29.069 28.738 -0.112 0.000 1.032 36 Q HN 0.496 nan 8.270 nan 0.000 0.510 37 N N 0.766 119.360 118.700 -0.176 0.000 2.703 37 N HA 0.183 4.866 4.740 -0.094 0.000 0.283 37 N C -2.375 173.157 175.510 0.036 0.000 1.851 37 N CA -0.907 52.044 53.050 -0.165 0.000 0.826 37 N CB 1.538 39.723 38.487 -0.504 0.000 1.239 37 N HN -0.025 nan 8.380 nan 0.000 0.495 38 P HA 0.060 nan 4.420 nan 0.000 0.242 38 P C 1.514 178.803 177.300 -0.020 0.000 1.197 38 P CA 0.341 63.456 63.100 0.026 0.000 0.765 38 P CB 0.238 31.944 31.700 0.010 0.000 0.936 39 G N 1.943 110.750 108.800 0.012 0.000 2.446 39 G HA2 -0.276 3.628 3.960 -0.094 0.000 0.217 39 G HA3 -0.276 3.628 3.960 -0.094 0.000 0.217 39 G C 1.295 176.178 174.900 -0.028 0.000 1.168 39 G CA 0.651 45.750 45.100 -0.003 0.000 0.771 39 G HN 0.464 nan 8.290 nan 0.000 0.551 40 E N 0.353 120.559 120.200 0.011 0.000 2.516 40 E HA 0.097 4.390 4.350 -0.094 0.000 0.199 40 E C 1.816 178.322 176.600 -0.157 0.000 1.069 40 E CA 0.163 56.557 56.400 -0.009 0.000 0.876 40 E CB -0.191 29.590 29.700 0.135 0.000 0.843 40 E HN 0.461 nan 8.360 nan 0.000 0.530 41 L N 0.309 121.381 121.223 -0.251 0.000 2.607 41 L HA 0.167 4.451 4.340 -0.094 0.000 0.228 41 L C 0.694 177.384 176.870 -0.301 0.000 1.123 41 L CA -0.126 54.514 54.840 -0.333 0.000 0.890 41 L CB 0.079 41.892 42.059 -0.410 0.000 1.103 41 L HN 0.099 nan 8.230 nan 0.000 0.468 42 Q N 1.017 120.675 119.800 -0.237 0.000 2.288 42 Q HA 0.257 4.541 4.340 -0.094 0.000 0.258 42 Q C -0.398 175.420 176.000 -0.304 0.000 0.957 42 Q CA 0.108 55.756 55.803 -0.258 0.000 0.919 42 Q CB 0.941 29.588 28.738 -0.152 0.000 1.185 42 Q HN 0.056 nan 8.270 nan 0.000 0.408 43 R N 3.050 123.264 120.500 -0.477 0.000 2.919 43 R HA 0.350 4.634 4.340 -0.094 0.000 0.260 43 R C -1.873 174.288 176.300 -0.232 0.000 1.067 43 R CA -2.299 53.585 56.100 -0.361 0.000 1.003 43 R CB -0.048 29.973 30.300 -0.466 0.000 1.192 43 R HN 0.395 nan 8.270 nan 0.000 0.488 44 P HA -0.162 nan 4.420 nan 0.000 0.216 44 P C 1.036 178.331 177.300 -0.008 0.000 1.153 44 P CA 1.717 64.791 63.100 -0.043 0.000 0.858 44 P CB 0.256 31.949 31.700 -0.012 0.000 0.789 45 S N -2.077 113.668 115.700 0.074 0.000 2.524 45 S HA 0.196 4.609 4.470 -0.094 0.000 0.216 45 S C 0.374 175.124 174.600 0.250 0.000 0.987 45 S CA -0.329 57.960 58.200 0.148 0.000 0.909 45 S CB -0.770 62.531 63.200 0.169 0.000 0.781 45 S HN 0.221 nan 8.310 nan 0.000 0.521 46 F N -1.165 118.766 119.950 -0.032 0.000 2.741 46 F HA 0.796 5.266 4.527 -0.096 0.000 0.311 46 F C -1.451 174.333 175.800 -0.026 0.000 1.149 46 F CA -1.304 56.677 58.000 -0.032 0.000 0.930 46 F CB 0.964 39.946 39.000 -0.031 0.000 1.312 46 F HN -0.204 nan 8.300 nan 0.000 0.450 47 S N 1.088 116.691 115.700 -0.160 0.000 2.532 47 S HA 0.840 5.254 4.470 -0.094 0.000 0.299 47 S C -0.679 173.919 174.600 -0.004 0.000 1.105 47 S CA -0.429 57.623 58.200 -0.246 0.000 1.018 47 S CB 1.587 64.709 63.200 -0.129 0.000 1.021 47 S HN 1.017 nan 8.310 nan 0.000 0.483 48 A N 3.601 126.396 122.820 -0.041 0.000 2.320 48 A HA 0.533 4.796 4.320 -0.094 0.000 0.287 48 A C 0.045 177.676 177.584 0.078 0.000 1.181 48 A CA -0.431 51.688 52.037 0.137 0.000 0.831 48 A CB 0.082 19.167 19.000 0.142 0.000 1.102 48 A HN 0.892 nan 8.150 nan 0.000 0.513 49 M N 6.175 125.887 119.600 0.186 0.000 2.220 49 M HA 0.208 4.632 4.480 -0.094 0.000 0.343 49 M C -2.154 174.201 176.300 0.092 0.000 1.470 49 M CA -1.711 53.676 55.300 0.146 0.000 1.161 49 M CB 0.769 33.515 32.600 0.244 0.000 1.737 49 M HN 0.414 nan 8.290 nan 0.000 0.464 50 P HA 0.242 nan 4.420 nan 0.000 0.280 50 P C -1.408 175.965 177.300 0.121 0.000 1.244 50 P CA -0.294 62.895 63.100 0.149 0.000 0.784 50 P CB 1.148 32.998 31.700 0.250 0.000 0.913 51 V N 4.580 124.560 119.914 0.109 0.000 2.623 51 V HA 0.175 4.239 4.120 -0.094 0.000 0.304 51 V C -0.032 176.090 176.094 0.047 0.000 1.054 51 V CA -0.788 61.541 62.300 0.048 0.000 0.882 51 V CB 2.074 33.886 31.823 -0.019 0.000 1.002 51 V HN 0.390 nan 8.190 nan 0.000 0.424 52 L N 4.840 126.082 121.223 0.032 0.000 2.334 52 L HA 0.578 4.862 4.340 -0.094 0.000 0.286 52 L C 1.423 178.293 176.870 0.001 0.000 1.108 52 L CA 0.682 55.529 54.840 0.012 0.000 0.875 52 L CB 0.630 42.690 42.059 0.003 0.000 1.246 52 L HN 0.822 nan 8.230 nan 0.000 0.439 53 A N 4.271 127.082 122.820 -0.016 0.000 1.869 53 A HA -0.214 4.049 4.320 -0.094 0.000 0.218 53 A C 1.208 178.793 177.584 0.001 0.000 1.203 53 A CA 1.709 53.728 52.037 -0.030 0.000 0.638 53 A CB -0.442 18.521 19.000 -0.062 0.000 0.831 53 A HN 0.716 nan 8.150 nan 0.000 0.450 54 N N -0.728 117.990 118.700 0.031 0.000 2.707 54 N HA 0.323 5.007 4.740 -0.094 0.000 0.235 54 N C -2.470 173.112 175.510 0.120 0.000 1.028 54 N CA -2.179 50.939 53.050 0.113 0.000 0.906 54 N CB 1.375 39.948 38.487 0.144 0.000 1.131 54 N HN -0.052 nan 8.380 nan 0.000 0.509 55 P HA -0.025 nan 4.420 nan 0.000 0.213 55 P C 1.034 178.360 177.300 0.043 0.000 1.170 55 P CA 1.341 64.493 63.100 0.087 0.000 0.889 55 P CB 0.259 32.023 31.700 0.107 0.000 0.782 56 A N 0.213 123.048 122.820 0.025 0.000 1.892 56 A HA -0.220 4.044 4.320 -0.094 0.000 0.218 56 A C 2.369 179.876 177.584 -0.129 0.000 1.188 56 A CA 2.656 54.579 52.037 -0.191 0.000 0.631 56 A CB -1.770 16.804 19.000 -0.710 0.000 0.822 56 A HN 0.196 nan 8.150 nan 0.000 0.447 57 A N -1.415 121.375 122.820 -0.050 0.000 1.902 57 A HA -0.102 4.161 4.320 -0.094 0.000 0.217 57 A C 2.288 179.871 177.584 -0.002 0.000 1.181 57 A CA 2.324 54.361 52.037 -0.001 0.000 0.623 57 A CB -1.333 17.723 19.000 0.094 0.000 0.818 57 A HN 0.441 nan 8.150 nan 0.000 0.443 58 T N -0.056 114.500 114.554 0.003 0.000 2.833 58 T HA -0.001 4.293 4.350 -0.094 0.000 0.269 58 T C 2.051 176.726 174.700 -0.042 0.000 1.054 58 T CA 1.521 63.608 62.100 -0.023 0.000 1.135 58 T CB -0.271 68.573 68.868 -0.040 0.000 0.869 58 T HN 0.596 nan 8.240 nan 0.000 0.466 59 A N 0.810 123.605 122.820 -0.042 0.000 1.935 59 A HA 0.503 4.766 4.320 -0.094 0.000 0.214 59 A C 2.391 179.951 177.584 -0.039 0.000 1.178 59 A CA 1.067 53.079 52.037 -0.042 0.000 0.640 59 A CB -0.573 18.401 19.000 -0.044 0.000 0.825 59 A HN 0.451 nan 8.150 nan 0.000 0.447 60 A N -1.999 120.792 122.820 -0.049 0.000 2.238 60 A HA 0.243 4.506 4.320 -0.094 0.000 0.208 60 A C 1.296 178.857 177.584 -0.039 0.000 1.177 60 A CA 0.669 52.677 52.037 -0.049 0.000 0.804 60 A CB -1.441 17.518 19.000 -0.068 0.000 0.823 60 A HN 1.425 nan 8.150 nan 0.000 0.482 61 C N -0.257 119.027 119.300 -0.027 0.000 4.167 61 C HA -0.187 4.217 4.460 -0.094 0.000 0.302 61 C C 0.810 175.785 174.990 -0.025 0.000 1.384 61 C CA -0.261 58.749 59.018 -0.013 0.000 2.041 61 C CB -3.232 24.507 27.740 -0.001 0.000 1.303 61 C HN 1.085 nan 8.230 nan 0.000 0.718 62 C N -0.136 119.143 119.300 -0.035 0.000 2.913 62 C HA 0.730 5.133 4.460 -0.094 0.000 0.322 62 C C 1.552 176.516 174.990 -0.044 0.000 1.292 62 C CA -0.309 58.667 59.018 -0.070 0.000 1.649 62 C CB 1.422 29.090 27.740 -0.119 0.000 2.139 62 C HN 0.778 nan 8.230 nan 0.000 0.475 63 R N 0.032 120.469 120.500 -0.105 0.000 2.070 63 R HA -0.000 4.283 4.340 -0.094 0.000 0.233 63 R C -0.019 176.371 176.300 0.150 0.000 1.137 63 R CA 2.193 58.286 56.100 -0.011 0.000 0.945 63 R CB -0.144 30.082 30.300 -0.124 0.000 0.845 63 R HN 0.882 nan 8.270 nan 0.000 0.430 64 Y N -4.573 115.776 120.300 0.083 0.000 2.638 64 Y HA 0.313 4.806 4.550 -0.094 0.000 0.335 64 Y C 0.092 176.028 175.900 0.060 0.000 1.155 64 Y CA -1.196 56.966 58.100 0.103 0.000 1.046 64 Y CB 0.720 39.251 38.460 0.118 0.000 1.303 64 Y HN -0.243 nan 8.280 nan 0.000 0.460 65 L N 0.188 121.598 121.223 0.313 0.000 2.121 65 L HA 0.101 4.384 4.340 -0.094 0.000 0.200 65 L C 0.827 177.876 176.870 0.298 0.000 1.077 65 L CA 1.211 56.156 54.840 0.174 0.000 0.766 65 L CB -0.030 42.045 42.059 0.027 0.000 0.931 65 L HN 0.752 nan 8.230 nan 0.000 0.452 66 D N -1.428 119.176 120.400 0.340 0.000 2.514 66 D HA 0.128 4.712 4.640 -0.094 0.000 0.249 66 D C 0.525 176.894 176.300 0.114 0.000 1.036 66 D CA 0.283 54.423 54.000 0.233 0.000 0.911 66 D CB 1.058 41.958 40.800 0.166 0.000 1.145 66 D HN 0.032 nan 8.370 nan 0.000 0.495 67 R N 0.794 121.272 120.500 -0.036 0.000 2.643 67 R HA 0.128 4.411 4.340 -0.094 0.000 0.269 67 R C -1.566 174.400 176.300 -0.556 0.000 1.037 67 R CA -0.571 55.277 56.100 -0.420 0.000 0.894 67 R CB 1.837 32.001 30.300 -0.225 0.000 1.238 67 R HN -0.304 nan 8.270 nan 0.000 0.459 68 D N 3.532 123.399 120.400 -0.889 0.000 2.570 68 D HA -0.084 4.500 4.640 -0.094 0.000 0.243 68 D C 1.046 177.290 176.300 -0.093 0.000 1.171 68 D CA 0.206 54.004 54.000 -0.337 0.000 0.879 68 D CB 0.988 41.655 40.800 -0.221 0.000 1.143 68 D HN 0.501 nan 8.370 nan 0.000 0.511 69 L N 5.002 126.262 121.223 0.061 0.000 2.187 69 L HA -0.140 4.144 4.340 -0.094 0.000 0.213 69 L C 1.440 178.295 176.870 -0.025 0.000 1.100 69 L CA 1.540 56.375 54.840 -0.007 0.000 0.765 69 L CB -0.458 41.613 42.059 0.019 0.000 0.904 69 L HN 0.368 nan 8.230 nan 0.000 0.437 70 N N -0.877 117.855 118.700 0.054 0.000 2.314 70 N HA 0.040 4.724 4.740 -0.094 0.000 0.200 70 N C 0.524 176.063 175.510 0.048 0.000 1.135 70 N CA 0.185 53.267 53.050 0.055 0.000 0.835 70 N CB 0.073 38.631 38.487 0.118 0.000 0.989 70 N HN 0.127 nan 8.380 nan 0.000 0.478 71 R N -1.159 119.349 120.500 0.013 0.000 2.600 71 R HA 0.341 4.625 4.340 -0.094 0.000 0.392 71 R C -0.041 176.283 176.300 0.039 0.000 1.032 71 R CA 0.028 56.177 56.100 0.081 0.000 1.139 71 R CB 0.080 30.361 30.300 -0.031 0.000 1.400 71 R HN -0.025 nan 8.270 nan 0.000 0.566 72 S N -0.211 115.397 115.700 -0.154 0.000 2.749 72 S HA 0.115 4.528 4.470 -0.094 0.000 0.246 72 S C 0.434 174.852 174.600 -0.303 0.000 1.023 72 S CA -0.343 57.549 58.200 -0.512 0.000 1.012 72 S CB 0.308 63.224 63.200 -0.473 0.000 0.942 72 S HN 0.238 nan 8.310 nan 0.000 0.531 73 C N 3.191 122.438 119.300 -0.088 0.000 2.660 73 C HA 0.316 4.720 4.460 -0.094 0.000 0.265 73 C C 1.259 176.236 174.990 -0.022 0.000 1.573 73 C CA -1.044 57.955 59.018 -0.032 0.000 1.751 73 C CB -1.807 25.916 27.740 -0.028 0.000 3.033 73 C HN 0.619 nan 8.230 nan 0.000 0.511 74 T N -1.650 112.908 114.554 0.008 0.000 2.904 74 T HA 0.394 4.688 4.350 -0.094 0.000 0.290 74 T C 1.209 175.893 174.700 -0.026 0.000 1.018 74 T CA -0.379 61.653 62.100 -0.113 0.000 1.075 74 T CB 0.828 69.571 68.868 -0.207 0.000 0.986 74 T HN 0.316 nan 8.240 nan 0.000 0.523 75 L N 1.155 122.331 121.223 -0.077 0.000 2.191 75 L HA -0.103 4.181 4.340 -0.094 0.000 0.212 75 L C 2.967 179.801 176.870 -0.061 0.000 1.103 75 L CA 1.215 56.025 54.840 -0.051 0.000 0.769 75 L CB -1.234 40.793 42.059 -0.054 0.000 0.908 75 L HN 0.841 nan 8.230 nan 0.000 0.438 76 T N 0.069 114.551 114.554 -0.121 0.000 2.643 76 T HA -0.176 4.117 4.350 -0.094 0.000 0.264 76 T C 1.636 176.237 174.700 -0.165 0.000 1.045 76 T CA 1.574 63.560 62.100 -0.190 0.000 1.155 76 T CB -0.339 68.323 68.868 -0.343 0.000 0.863 76 T HN 0.072 nan 8.240 nan 0.000 0.420 77 F N 1.254 121.151 119.950 -0.088 0.000 2.065 77 F HA -0.057 4.413 4.527 -0.094 0.000 0.298 77 F C 2.307 178.071 175.800 -0.060 0.000 1.112 77 F CA 1.038 58.997 58.000 -0.068 0.000 1.212 77 F CB -0.899 38.057 39.000 -0.074 0.000 0.975 77 F HN 0.074 nan 8.300 nan 0.000 0.476 78 L N -0.874 120.432 121.223 0.138 0.000 2.046 78 L HA -0.164 4.120 4.340 -0.094 0.000 0.208 78 L C 2.491 179.375 176.870 0.023 0.000 1.077 78 L CA 1.530 56.402 54.840 0.054 0.000 0.747 78 L CB -1.276 40.796 42.059 0.022 0.000 0.896 78 L HN 0.291 nan 8.230 nan 0.000 0.432 79 G N -1.528 107.275 108.800 0.004 0.000 2.985 79 G HA2 0.002 3.906 3.960 -0.094 0.000 0.209 79 G HA3 0.002 3.906 3.960 -0.094 0.000 0.209 79 G C 0.689 175.579 174.900 -0.017 0.000 1.165 79 G CA -0.151 44.942 45.100 -0.012 0.000 0.776 79 G HN 0.186 nan 8.290 nan 0.000 0.541 80 S N 0.357 116.049 115.700 -0.013 0.000 2.600 80 S HA 0.372 4.786 4.470 -0.094 0.000 0.265 80 S C 0.447 175.045 174.600 -0.002 0.000 1.325 80 S CA -0.143 58.047 58.200 -0.018 0.000 1.002 80 S CB 0.845 64.033 63.200 -0.020 0.000 0.921 80 S HN 0.265 nan 8.310 nan 0.000 0.554 81 T N 2.405 116.956 114.554 -0.005 0.000 2.771 81 T HA 0.543 4.837 4.350 -0.094 0.000 0.291 81 T C 0.381 175.086 174.700 0.009 0.000 0.954 81 T CA -0.651 61.450 62.100 0.001 0.000 1.045 81 T CB 0.960 69.826 68.868 -0.003 0.000 0.917 81 T HN 0.742 nan 8.240 nan 0.000 0.484 82 A N 3.407 126.233 122.820 0.011 0.000 2.615 82 A HA 0.459 4.723 4.320 -0.094 0.000 0.230 82 A C 1.025 178.619 177.584 0.017 0.000 1.062 82 A CA 0.253 52.299 52.037 0.015 0.000 0.758 82 A CB -0.232 18.776 19.000 0.012 0.000 0.995 82 A HN 1.083 nan 8.150 nan 0.000 0.511 83 T N -1.531 113.036 114.554 0.022 0.000 2.654 83 T HA 0.690 4.984 4.350 -0.094 0.000 0.289 83 T C -2.160 172.555 174.700 0.026 0.000 1.062 83 T CA -0.461 61.653 62.100 0.022 0.000 1.041 83 T CB 0.840 69.723 68.868 0.024 0.000 1.417 83 T HN 0.285 nan 8.240 nan 0.000 0.510 84 P HA 0.120 nan 4.420 nan 0.000 0.214 84 P C 0.000 177.323 177.300 0.038 0.000 1.162 84 P CA 1.155 64.273 63.100 0.029 0.000 0.874 84 P CB -0.274 31.442 31.700 0.027 0.000 0.784 85 D N -0.588 119.836 120.400 0.039 0.000 2.895 85 D HA 0.099 4.683 4.640 -0.094 0.000 0.258 85 D C -0.424 175.909 176.300 0.055 0.000 1.311 85 D CA -0.335 53.694 54.000 0.048 0.000 0.843 85 D CB -0.831 39.996 40.800 0.044 0.000 1.055 85 D HN 0.051 nan 8.370 nan 0.000 0.486 86 D N 1.898 122.330 120.400 0.053 0.000 2.443 86 D HA 0.067 4.651 4.640 -0.094 0.000 0.239 86 D C -1.995 174.345 176.300 0.066 0.000 1.136 86 D CA -0.996 53.039 54.000 0.059 0.000 0.879 86 D CB 0.586 41.413 40.800 0.046 0.000 1.195 86 D HN 0.081 nan 8.370 nan 0.000 0.443 87 P HA -0.080 nan 4.420 nan 0.000 0.266 87 P C 0.522 177.866 177.300 0.074 0.000 1.195 87 P CA -0.016 63.131 63.100 0.078 0.000 0.768 87 P CB 0.331 32.057 31.700 0.044 0.000 0.838 88 Y N 3.374 123.688 120.300 0.023 0.000 2.114 88 Y HA -0.296 4.198 4.550 -0.094 0.000 0.282 88 Y C 1.777 177.681 175.900 0.006 0.000 1.165 88 Y CA 2.001 60.113 58.100 0.021 0.000 1.148 88 Y CB -0.455 38.025 38.460 0.033 0.000 0.972 88 Y HN 0.350 nan 8.280 nan 0.000 0.504 89 E N -0.441 119.709 120.200 -0.082 0.000 2.268 89 E HA -0.115 4.179 4.350 -0.094 0.000 0.195 89 E C 2.180 178.639 176.600 -0.235 0.000 0.995 89 E CA 1.186 57.468 56.400 -0.196 0.000 0.836 89 E CB -0.217 29.472 29.700 -0.018 0.000 0.763 89 E HN 0.418 nan 8.360 nan 0.000 0.491 90 V N 0.829 120.636 119.914 -0.177 0.000 2.379 90 V HA -0.224 3.840 4.120 -0.094 0.000 0.245 90 V C 1.900 177.915 176.094 -0.132 0.000 1.044 90 V CA 1.563 63.777 62.300 -0.143 0.000 1.036 90 V CB -0.299 31.500 31.823 -0.040 0.000 0.664 90 V HN 0.207 nan 8.190 nan 0.000 0.453 91 K N 0.134 120.441 120.400 -0.155 0.000 2.074 91 K HA -0.256 4.008 4.320 -0.094 0.000 0.209 91 K C 2.390 178.855 176.600 -0.225 0.000 1.048 91 K CA 1.779 57.971 56.287 -0.157 0.000 0.926 91 K CB -0.252 32.159 32.500 -0.148 0.000 0.713 91 K HN 0.161 nan 8.250 nan 0.000 0.444 92 R N 1.256 121.521 120.500 -0.392 0.000 2.090 92 R HA 0.012 4.296 4.340 -0.094 0.000 0.228 92 R C 1.973 178.150 176.300 -0.204 0.000 1.110 92 R CA 1.559 57.442 56.100 -0.361 0.000 0.973 92 R CB -0.731 29.219 30.300 -0.583 0.000 0.869 92 R HN 0.190 nan 8.270 nan 0.000 0.440 93 A N 1.097 123.805 122.820 -0.186 0.000 1.892 93 A HA -0.211 4.053 4.320 -0.094 0.000 0.218 93 A C 2.175 179.706 177.584 -0.089 0.000 1.188 93 A CA 1.850 53.810 52.037 -0.127 0.000 0.631 93 A CB -0.537 18.383 19.000 -0.132 0.000 0.822 93 A HN 0.414 nan 8.150 nan 0.000 0.447 94 R N -0.365 120.088 120.500 -0.077 0.000 2.091 94 R HA -0.159 4.125 4.340 -0.094 0.000 0.238 94 R C 2.088 178.358 176.300 -0.050 0.000 1.136 94 R CA 1.604 57.676 56.100 -0.048 0.000 0.959 94 R CB -0.424 29.855 30.300 -0.034 0.000 0.856 94 R HN 0.707 nan 8.270 nan 0.000 0.437 95 E N 0.787 120.947 120.200 -0.067 0.000 2.110 95 E HA -0.157 4.137 4.350 -0.094 0.000 0.193 95 E C 2.037 178.603 176.600 -0.057 0.000 0.988 95 E CA 0.913 57.279 56.400 -0.055 0.000 0.804 95 E CB -0.083 29.579 29.700 -0.063 0.000 0.745 95 E HN 0.313 nan 8.360 nan 0.000 0.458 96 L N 1.025 122.204 121.223 -0.073 0.000 2.141 96 L HA -0.140 4.144 4.340 -0.094 0.000 0.209 96 L C 2.300 179.128 176.870 -0.071 0.000 1.094 96 L CA 0.509 55.300 54.840 -0.082 0.000 0.763 96 L CB -0.308 41.695 42.059 -0.093 0.000 0.908 96 L HN 0.151 nan 8.230 nan 0.000 0.437 97 N N -0.223 118.447 118.700 -0.051 0.000 2.120 97 N HA -0.210 4.474 4.740 -0.094 0.000 0.188 97 N C 1.924 177.425 175.510 -0.015 0.000 1.024 97 N CA 1.200 54.232 53.050 -0.030 0.000 0.852 97 N CB 0.027 38.502 38.487 -0.021 0.000 1.003 97 N HN 0.126 nan 8.380 nan 0.000 0.424 98 Q N 0.042 119.832 119.800 -0.016 0.000 2.084 98 Q HA -0.065 4.218 4.340 -0.094 0.000 0.202 98 Q C 1.959 177.965 176.000 0.010 0.000 0.978 98 Q CA 0.830 56.633 55.803 -0.000 0.000 0.844 98 Q CB -0.574 28.162 28.738 -0.004 0.000 0.898 98 Q HN 0.418 nan 8.270 nan 0.000 0.426 99 L N -0.902 120.313 121.223 -0.014 0.000 2.102 99 L HA 0.026 4.310 4.340 -0.094 0.000 0.202 99 L C 1.783 178.641 176.870 -0.019 0.000 1.076 99 L CA 1.480 56.311 54.840 -0.015 0.000 0.761 99 L CB -0.192 41.828 42.059 -0.065 0.000 0.921 99 L HN 0.156 nan 8.230 nan 0.000 0.444 100 L N -1.345 119.820 121.223 -0.097 0.000 2.556 100 L HA 0.348 4.632 4.340 -0.094 0.000 0.226 100 L C 1.439 178.343 176.870 0.058 0.000 1.089 100 L CA 0.216 54.965 54.840 -0.152 0.000 0.864 100 L CB -0.237 41.633 42.059 -0.315 0.000 1.067 100 L HN 0.352 nan 8.230 nan 0.000 0.477 101 G N -0.078 108.746 108.800 0.039 0.000 3.134 101 G HA2 0.328 4.232 3.960 -0.094 0.000 0.158 101 G HA3 0.328 4.232 3.960 -0.094 0.000 0.158 101 G C -2.577 172.360 174.900 0.062 0.000 1.334 101 G CA -0.686 44.443 45.100 0.049 0.000 1.001 101 G HN -0.137 nan 8.290 nan 0.000 0.600 102 P HA 0.166 nan 4.420 nan 0.000 0.268 102 P C -0.347 176.964 177.300 0.017 0.000 1.204 102 P CA -0.149 62.962 63.100 0.019 0.000 0.768 102 P CB 0.600 32.307 31.700 0.013 0.000 0.842 103 K N 2.638 123.042 120.400 0.007 0.000 2.491 103 K HA 0.113 4.377 4.320 -0.094 0.000 0.279 103 K C 1.152 177.754 176.600 0.004 0.000 1.026 103 K CA 1.174 57.463 56.287 0.004 0.000 1.070 103 K CB -0.870 31.626 32.500 -0.007 0.000 0.887 103 K HN 0.785 nan 8.250 nan 0.000 0.481 104 G N 2.474 111.278 108.800 0.008 0.000 2.213 104 G HA2 -0.280 3.623 3.960 -0.094 0.000 0.236 104 G HA3 -0.280 3.623 3.960 -0.094 0.000 0.236 104 G C 0.143 175.048 174.900 0.008 0.000 0.991 104 G CA 0.388 45.491 45.100 0.005 0.000 0.629 104 G HN 0.844 nan 8.290 nan 0.000 0.517 105 T N -1.786 112.775 114.554 0.012 0.000 2.927 105 T HA 0.601 4.894 4.350 -0.094 0.000 0.281 105 T C 1.628 176.337 174.700 0.015 0.000 0.998 105 T CA 0.511 62.618 62.100 0.012 0.000 1.019 105 T CB 1.685 70.561 68.868 0.014 0.000 1.061 105 T HN 1.134 nan 8.240 nan 0.000 0.518 106 G N -0.583 108.223 108.800 0.011 0.000 2.559 106 G HA2 -0.109 3.794 3.960 -0.094 0.000 0.216 106 G HA3 -0.109 3.794 3.960 -0.094 0.000 0.216 106 G C 1.307 176.214 174.900 0.012 0.000 1.126 106 G CA 0.030 45.135 45.100 0.009 0.000 0.778 106 G HN 0.652 nan 8.290 nan 0.000 0.543 107 Q N 0.190 120.002 119.800 0.021 0.000 2.297 107 Q HA 0.179 4.463 4.340 -0.094 0.000 0.204 107 Q C 1.765 177.799 176.000 0.057 0.000 0.962 107 Q CA 0.439 56.260 55.803 0.030 0.000 0.879 107 Q CB -0.168 28.592 28.738 0.037 0.000 0.947 107 Q HN 0.451 nan 8.270 nan 0.000 0.462 108 A N 0.620 123.481 122.820 0.068 0.000 2.492 108 A HA 0.061 4.325 4.320 -0.094 0.000 0.236 108 A C -0.086 177.599 177.584 0.167 0.000 1.078 108 A CA -0.301 51.811 52.037 0.124 0.000 0.773 108 A CB -0.164 18.887 19.000 0.085 0.000 1.023 108 A HN 0.172 nan 8.150 nan 0.000 0.504 109 F N 0.208 120.157 119.950 -0.001 0.000 2.586 109 F HA 0.003 4.477 4.527 -0.089 0.000 0.335 109 F C 1.536 177.340 175.800 0.007 0.000 1.210 109 F CA 0.768 58.774 58.000 0.009 0.000 1.359 109 F CB 0.390 39.400 39.000 0.016 0.000 1.142 109 F HN 0.699 nan 8.300 nan 0.000 0.606 110 D N 0.534 120.970 120.400 0.060 0.000 2.123 110 D HA -0.074 4.510 4.640 -0.094 0.000 0.200 110 D C -0.207 176.197 176.300 0.173 0.000 0.976 110 D CA 1.601 55.628 54.000 0.046 0.000 0.831 110 D CB 0.053 40.820 40.800 -0.054 0.000 0.974 110 D HN 0.224 nan 8.370 nan 0.000 0.469 111 F N -0.259 119.736 119.950 0.075 0.000 2.615 111 F HA 0.263 4.737 4.527 -0.089 0.000 0.312 111 F C -1.233 174.655 175.800 0.147 0.000 1.119 111 F CA -0.536 57.497 58.000 0.056 0.000 0.979 111 F CB 2.063 41.036 39.000 -0.044 0.000 1.266 111 F HN -0.445 nan 8.300 nan 0.000 0.444 112 T N 6.369 120.700 114.554 -0.373 0.000 2.792 112 T HA 0.468 4.762 4.350 -0.094 0.000 0.280 112 T C -1.459 173.072 174.700 -0.282 0.000 0.990 112 T CA -0.408 61.579 62.100 -0.187 0.000 0.960 112 T CB 1.258 70.027 68.868 -0.164 0.000 0.939 112 T HN 0.496 nan 8.240 nan 0.000 0.439 113 L N 3.960 125.226 121.223 0.072 0.000 2.257 113 L HA 0.593 4.877 4.340 -0.094 0.000 0.290 113 L C -0.710 176.209 176.870 0.082 0.000 1.044 113 L CA -0.433 54.507 54.840 0.166 0.000 0.810 113 L CB 0.689 42.945 42.059 0.328 0.000 1.193 113 L HN 0.452 nan 8.230 nan 0.000 0.425 114 D N 4.833 125.260 120.400 0.045 0.000 2.381 114 D HA 0.355 4.939 4.640 -0.094 0.000 0.235 114 D C -0.792 175.445 176.300 -0.105 0.000 1.068 114 D CA -0.145 53.833 54.000 -0.038 0.000 0.832 114 D CB 0.849 41.635 40.800 -0.024 0.000 1.101 114 D HN 0.535 nan 8.370 nan 0.000 0.515 115 L N 4.341 125.462 121.223 -0.170 0.000 2.326 115 L HA 0.446 4.730 4.340 -0.094 0.000 0.278 115 L C 0.251 176.899 176.870 -0.369 0.000 1.092 115 L CA -0.482 54.287 54.840 -0.118 0.000 0.810 115 L CB 0.895 42.964 42.059 0.017 0.000 1.153 115 L HN 0.366 nan 8.230 nan 0.000 0.439 116 H N 1.692 120.839 119.070 0.128 0.000 3.012 116 H HA 0.426 4.926 4.556 -0.094 0.000 0.367 116 H C -1.175 174.241 175.328 0.147 0.000 1.211 116 H CA -0.849 55.286 56.048 0.145 0.000 1.139 116 H CB 2.182 32.044 29.762 0.166 0.000 1.838 116 H HN 0.557 nan 8.280 nan 0.000 0.550 117 N N -0.471 118.402 118.700 0.289 0.000 2.362 117 N HA 0.487 5.171 4.740 -0.094 0.000 0.299 117 N C -0.825 174.789 175.510 0.173 0.000 1.170 117 N CA -0.432 52.737 53.050 0.199 0.000 0.825 117 N CB 2.607 41.184 38.487 0.149 0.000 1.299 117 N HN 0.415 nan 8.380 nan 0.000 0.502 118 T N -1.566 113.070 114.554 0.136 0.000 2.900 118 T HA 0.325 4.619 4.350 -0.094 0.000 0.303 118 T C 0.612 175.347 174.700 0.059 0.000 1.142 118 T CA -0.548 61.612 62.100 0.100 0.000 1.007 118 T CB 1.078 70.070 68.868 0.206 0.000 1.156 118 T HN 0.635 nan 8.240 nan 0.000 0.490 119 T N 0.678 115.246 114.554 0.023 0.000 3.081 119 T HA 0.459 4.752 4.350 -0.094 0.000 0.255 119 T C 0.995 175.710 174.700 0.024 0.000 1.113 119 T CA 0.327 62.439 62.100 0.019 0.000 1.082 119 T CB -0.121 68.752 68.868 0.010 0.000 0.939 119 T HN 0.747 nan 8.240 nan 0.000 0.506 120 A N 1.977 124.816 122.820 0.031 0.000 2.386 120 A HA 0.451 4.714 4.320 -0.094 0.000 0.246 120 A C 0.742 178.308 177.584 -0.029 0.000 1.089 120 A CA -0.505 51.532 52.037 -0.000 0.000 0.790 120 A CB -0.165 18.831 19.000 -0.007 0.000 1.042 120 A HN 0.334 nan 8.150 nan 0.000 0.497 121 N N 0.133 118.794 118.700 -0.065 0.000 3.052 121 N HA 0.034 4.718 4.740 -0.094 0.000 0.302 121 N C 1.159 176.647 175.510 -0.037 0.000 1.332 121 N CA 0.611 53.630 53.050 -0.051 0.000 1.129 121 N CB -0.351 38.093 38.487 -0.071 0.000 1.436 121 N HN 0.647 nan 8.380 nan 0.000 0.536 122 T N -3.399 111.128 114.554 -0.045 0.000 3.085 122 T HA 0.195 4.489 4.350 -0.094 0.000 0.263 122 T C 1.290 176.033 174.700 0.072 0.000 1.127 122 T CA 0.346 62.461 62.100 0.025 0.000 1.103 122 T CB -0.420 68.377 68.868 -0.118 0.000 0.921 122 T HN 0.327 nan 8.240 nan 0.000 0.510 123 G N 1.255 110.071 108.800 0.028 0.000 2.594 123 G HA2 -0.267 3.637 3.960 -0.094 0.000 0.297 123 G HA3 -0.267 3.637 3.960 -0.094 0.000 0.297 123 G C -0.143 174.769 174.900 0.020 0.000 1.273 123 G CA -0.054 45.054 45.100 0.013 0.000 0.974 123 G HN 0.806 nan 8.290 nan 0.000 0.552 124 V N 0.371 120.281 119.914 -0.006 0.000 2.455 124 V HA 0.470 4.533 4.120 -0.094 0.000 0.273 124 V C 0.716 176.806 176.094 -0.007 0.000 1.045 124 V CA 0.345 62.653 62.300 0.013 0.000 0.976 124 V CB 0.534 32.358 31.823 0.002 0.000 0.993 124 V HN 1.253 nan 8.190 nan 0.000 0.475 125 C N 7.214 126.557 119.300 0.073 0.000 2.608 125 C HA 0.636 5.040 4.460 -0.094 0.000 0.325 125 C C -0.683 174.427 174.990 0.201 0.000 1.147 125 C CA -0.806 58.279 59.018 0.111 0.000 1.359 125 C CB 0.521 28.370 27.740 0.182 0.000 1.912 125 C HN 0.862 nan 8.230 nan 0.000 0.466 126 L N 6.348 127.696 121.223 0.208 0.000 2.264 126 L HA 0.534 4.818 4.340 -0.094 0.000 0.289 126 L C -0.316 176.752 176.870 0.331 0.000 1.044 126 L CA -0.287 54.701 54.840 0.247 0.000 0.807 126 L CB 1.154 43.331 42.059 0.197 0.000 1.192 126 L HN 0.574 nan 8.230 nan 0.000 0.425 127 I N 2.666 123.449 120.570 0.355 0.000 2.331 127 I HA 0.275 4.389 4.170 -0.094 0.000 0.292 127 I C 0.297 176.587 176.117 0.288 0.000 0.998 127 I CA 0.370 61.914 61.300 0.407 0.000 1.267 127 I CB 1.726 39.979 38.000 0.422 0.000 1.386 127 I HN 0.496 nan 8.210 nan 0.000 0.476 128 S N 3.996 119.853 115.700 0.261 0.000 2.526 128 S HA 0.411 4.824 4.470 -0.094 0.000 0.293 128 S C 0.274 174.973 174.600 0.166 0.000 1.092 128 S CA -0.531 57.784 58.200 0.192 0.000 0.980 128 S CB 1.382 64.692 63.200 0.183 0.000 1.048 128 S HN 0.706 nan 8.310 nan 0.000 0.483 129 E N 1.402 121.684 120.200 0.137 0.000 2.474 129 E HA 0.198 4.492 4.350 -0.094 0.000 0.195 129 E C 0.030 176.699 176.600 0.115 0.000 1.039 129 E CA -0.065 56.416 56.400 0.135 0.000 0.881 129 E CB 0.561 30.328 29.700 0.112 0.000 0.970 129 E HN 0.672 nan 8.360 nan 0.000 0.486 130 S N -0.378 115.385 115.700 0.104 0.000 2.688 130 S HA 0.198 4.612 4.470 -0.094 0.000 0.275 130 S C -0.311 174.342 174.600 0.087 0.000 1.175 130 S CA -0.960 57.291 58.200 0.086 0.000 0.818 130 S CB 0.695 63.945 63.200 0.083 0.000 1.157 130 S HN 0.097 nan 8.310 nan 0.000 0.482 131 N N 0.298 119.040 118.700 0.070 0.000 2.279 131 N HA 0.202 4.886 4.740 -0.094 0.000 0.226 131 N C 0.129 175.692 175.510 0.088 0.000 1.126 131 N CA -0.577 52.510 53.050 0.063 0.000 0.846 131 N CB -0.403 38.099 38.487 0.025 0.000 1.050 131 N HN 0.783 nan 8.380 nan 0.000 0.502 132 I N 1.375 122.018 120.570 0.122 0.000 2.821 132 I HA -0.164 3.950 4.170 -0.094 0.000 0.294 132 I C 1.154 177.396 176.117 0.207 0.000 1.210 132 I CA 0.152 61.546 61.300 0.158 0.000 1.430 132 I CB 0.631 38.736 38.000 0.174 0.000 1.356 132 I HN 0.364 nan 8.210 nan 0.000 0.563 133 S N 6.969 122.797 115.700 0.214 0.000 2.419 133 S HA -0.267 4.147 4.470 -0.094 0.000 0.235 133 S C 1.633 176.465 174.600 0.387 0.000 1.019 133 S CA 1.091 59.449 58.200 0.265 0.000 0.982 133 S CB -0.615 62.766 63.200 0.301 0.000 0.789 133 S HN 0.851 nan 8.310 nan 0.000 0.490 134 F N 3.742 123.819 119.950 0.212 0.000 2.095 134 F HA -0.157 4.309 4.527 -0.103 0.000 0.298 134 F C 1.915 177.844 175.800 0.216 0.000 1.104 134 F CA 1.826 59.926 58.000 0.166 0.000 1.232 134 F CB -0.538 38.464 39.000 0.004 0.000 0.987 134 F HN 0.124 nan 8.300 nan 0.000 0.475 135 N N 0.615 119.535 118.700 0.366 0.000 2.244 135 N HA -0.104 4.580 4.740 -0.094 0.000 0.183 135 N C 1.903 177.487 175.510 0.123 0.000 1.016 135 N CA 1.515 54.725 53.050 0.268 0.000 0.866 135 N CB -0.445 38.239 38.487 0.329 0.000 0.980 135 N HN 0.376 nan 8.380 nan 0.000 0.430 136 L N -0.284 121.024 121.223 0.142 0.000 2.131 136 L HA -0.049 4.235 4.340 -0.094 0.000 0.206 136 L C 2.126 179.117 176.870 0.202 0.000 1.087 136 L CA 0.807 55.731 54.840 0.140 0.000 0.767 136 L CB -0.596 41.504 42.059 0.068 0.000 0.917 136 L HN 0.261 nan 8.230 nan 0.000 0.441 137 H N 0.226 119.402 119.070 0.177 0.000 2.319 137 H HA -0.203 4.302 4.556 -0.085 0.000 0.299 137 H C 2.207 177.335 175.328 -0.334 0.000 1.092 137 H CA 2.010 58.082 56.048 0.040 0.000 1.302 137 H CB -0.055 29.770 29.762 0.105 0.000 1.373 137 H HN 0.167 nan 8.280 nan 0.000 0.497 138 L N 0.714 121.610 121.223 -0.545 0.000 1.971 138 L HA -0.187 4.097 4.340 -0.094 0.000 0.215 138 L C 2.945 179.575 176.870 -0.399 0.000 1.072 138 L CA 1.809 56.054 54.840 -0.992 0.000 0.758 138 L CB -1.433 40.208 42.059 -0.697 0.000 0.889 138 L HN 0.329 nan 8.230 nan 0.000 0.433 139 C N -0.215 119.007 119.300 -0.130 0.000 2.401 139 C HA -0.264 4.140 4.460 -0.094 0.000 0.276 139 C C 2.938 177.919 174.990 -0.016 0.000 1.233 139 C CA 1.313 60.320 59.018 -0.019 0.000 1.753 139 C CB -1.314 26.468 27.740 0.071 0.000 2.029 139 C HN 0.763 nan 8.230 nan 0.000 0.478 140 H N -2.067 116.938 119.070 -0.107 0.000 2.387 140 H HA -0.191 4.307 4.556 -0.096 0.000 0.299 140 H C 2.142 177.358 175.328 -0.187 0.000 1.090 140 H CA 2.239 58.189 56.048 -0.164 0.000 1.332 140 H CB -0.583 28.934 29.762 -0.409 0.000 1.386 140 H HN 0.710 nan 8.280 nan 0.000 0.516 141 Y N 1.363 121.445 120.300 -0.363 0.000 2.181 141 Y HA -0.200 4.298 4.550 -0.087 0.000 0.288 141 Y C 2.560 178.299 175.900 -0.269 0.000 1.146 141 Y CA 1.336 59.227 58.100 -0.349 0.000 1.164 141 Y CB -0.511 37.693 38.460 -0.426 0.000 0.982 141 Y HN 0.125 nan 8.280 nan 0.000 0.515 142 L N -0.160 120.932 121.223 -0.218 0.000 2.046 142 L HA -0.287 3.997 4.340 -0.094 0.000 0.208 142 L C 2.458 179.192 176.870 -0.227 0.000 1.077 142 L CA 1.848 56.563 54.840 -0.209 0.000 0.747 142 L CB -0.781 41.227 42.059 -0.084 0.000 0.896 142 L HN 0.331 nan 8.230 nan 0.000 0.432 143 Q N -0.452 119.226 119.800 -0.203 0.000 2.061 143 Q HA -0.223 4.060 4.340 -0.094 0.000 0.204 143 Q C 2.389 178.244 176.000 -0.242 0.000 0.984 143 Q CA 1.528 57.220 55.803 -0.185 0.000 0.846 143 Q CB -0.134 28.522 28.738 -0.136 0.000 0.902 143 Q HN 0.396 nan 8.270 nan 0.000 0.421 144 R N 0.173 120.457 120.500 -0.360 0.000 2.081 144 R HA -0.125 4.159 4.340 -0.094 0.000 0.235 144 R C 2.146 178.263 176.300 -0.304 0.000 1.131 144 R CA 1.056 56.951 56.100 -0.341 0.000 0.960 144 R CB -0.067 29.985 30.300 -0.413 0.000 0.856 144 R HN 0.330 nan 8.270 nan 0.000 0.436 145 Q N 0.095 119.656 119.800 -0.399 0.000 2.369 145 Q HA 0.016 4.299 4.340 -0.094 0.000 0.206 145 Q C -0.021 175.860 176.000 -0.197 0.000 0.963 145 Q CA 0.765 56.368 55.803 -0.334 0.000 0.894 145 Q CB 0.160 28.618 28.738 -0.467 0.000 0.965 145 Q HN 0.327 nan 8.270 nan 0.000 0.475 146 N N 1.120 119.716 118.700 -0.174 0.000 2.762 146 N HA 0.256 4.940 4.740 -0.094 0.000 0.252 146 N C -2.757 172.695 175.510 -0.097 0.000 1.269 146 N CA -1.232 51.751 53.050 -0.112 0.000 0.799 146 N CB 1.704 40.136 38.487 -0.092 0.000 1.173 146 N HN -0.079 nan 8.380 nan 0.000 0.516 147 P HA 0.030 nan 4.420 nan 0.000 0.262 147 P C 1.143 178.413 177.300 -0.050 0.000 1.182 147 P CA 0.959 64.019 63.100 -0.067 0.000 0.761 147 P CB 0.565 32.231 31.700 -0.057 0.000 0.795 148 G N 2.878 111.651 108.800 -0.044 0.000 2.347 148 G HA2 -0.342 3.562 3.960 -0.094 0.000 0.247 148 G HA3 -0.342 3.562 3.960 -0.094 0.000 0.247 148 G C 0.331 175.211 174.900 -0.033 0.000 1.037 148 G CA 0.203 45.284 45.100 -0.032 0.000 0.622 148 G HN 0.604 nan 8.290 nan 0.000 0.521 149 M N 2.836 122.412 119.600 -0.041 0.000 2.194 149 M HA 0.435 4.859 4.480 -0.094 0.000 0.347 149 M C -2.044 174.225 176.300 -0.052 0.000 1.439 149 M CA -1.513 53.762 55.300 -0.041 0.000 1.131 149 M CB 0.597 33.173 32.600 -0.041 0.000 1.733 149 M HN 0.006 nan 8.290 nan 0.000 0.467 150 P HA 0.072 nan 4.420 nan 0.000 0.269 150 P C -1.318 175.928 177.300 -0.090 0.000 1.209 150 P CA -0.384 62.669 63.100 -0.080 0.000 0.776 150 P CB 0.520 32.158 31.700 -0.103 0.000 0.876 151 C N 4.619 123.862 119.300 -0.095 0.000 2.919 151 C HA 0.410 4.814 4.460 -0.094 0.000 0.337 151 C C -0.419 174.525 174.990 -0.078 0.000 1.039 151 C CA -0.526 58.445 59.018 -0.079 0.000 1.373 151 C CB -0.463 27.247 27.740 -0.052 0.000 1.843 151 C HN 0.595 nan 8.230 nan 0.000 0.493 152 R N 3.118 123.527 120.500 -0.152 0.000 2.643 152 R HA 0.701 4.985 4.340 -0.094 0.000 0.272 152 R C -1.071 175.259 176.300 0.049 0.000 0.995 152 R CA -0.799 55.221 56.100 -0.132 0.000 1.032 152 R CB 1.794 31.745 30.300 -0.581 0.000 1.126 152 R HN 0.629 nan 8.270 nan 0.000 0.505 153 L N 2.472 123.814 121.223 0.198 0.000 2.280 153 L HA 0.371 4.655 4.340 -0.094 0.000 0.287 153 L C -1.243 175.897 176.870 0.450 0.000 1.023 153 L CA -0.484 54.521 54.840 0.275 0.000 0.819 153 L CB 0.626 42.799 42.059 0.190 0.000 1.212 153 L HN 0.454 nan 8.230 nan 0.000 0.420 154 F N 6.275 126.422 119.950 0.328 0.000 2.391 154 F HA 0.433 4.904 4.527 -0.094 0.000 0.359 154 F C -0.737 175.256 175.800 0.322 0.000 1.122 154 F CA -0.791 57.444 58.000 0.392 0.000 1.120 154 F CB 1.234 40.516 39.000 0.469 0.000 1.142 154 F HN 0.337 nan 8.300 nan 0.000 0.483 155 L N 8.501 129.573 121.223 -0.252 0.000 2.255 155 L HA 0.305 4.589 4.340 -0.094 0.000 0.289 155 L C -1.825 174.819 176.870 -0.377 0.000 1.046 155 L CA -0.341 54.386 54.840 -0.189 0.000 0.816 155 L CB 0.298 42.301 42.059 -0.094 0.000 1.197 155 L HN 0.601 nan 8.230 nan 0.000 0.427 156 Y N 4.234 124.385 120.300 -0.249 0.000 2.837 156 Y HA 0.436 4.929 4.550 -0.094 0.000 0.356 156 Y C -0.034 175.846 175.900 -0.033 0.000 1.035 156 Y CA -0.923 57.084 58.100 -0.156 0.000 1.165 156 Y CB 0.251 38.725 38.460 0.024 0.000 1.147 156 Y HN 0.693 nan 8.280 nan 0.000 0.628 157 E N 4.804 125.066 120.200 0.103 0.000 2.415 157 E HA 0.122 4.416 4.350 -0.094 0.000 0.262 157 E C -2.282 174.427 176.600 0.182 0.000 1.038 157 E CA -1.619 54.852 56.400 0.119 0.000 0.921 157 E CB 0.220 29.945 29.700 0.041 0.000 0.950 157 E HN 0.362 nan 8.360 nan 0.000 0.438 158 P HA 0.028 nan 4.420 nan 0.000 0.282 158 P C -0.390 176.987 177.300 0.129 0.000 1.262 158 P CA -0.018 63.203 63.100 0.202 0.000 0.773 158 P CB 1.572 33.393 31.700 0.202 0.000 0.879 159 A N 4.612 127.500 122.820 0.114 0.000 1.858 159 A HA 0.042 4.305 4.320 -0.094 0.000 0.216 159 A C 1.499 179.130 177.584 0.079 0.000 1.190 159 A CA 1.718 53.797 52.037 0.069 0.000 0.617 159 A CB -1.414 17.615 19.000 0.048 0.000 0.827 159 A HN 0.613 nan 8.150 nan 0.000 0.443 160 G N -2.302 106.565 108.800 0.112 0.000 2.468 160 G HA2 0.271 4.175 3.960 -0.094 0.000 0.264 160 G HA3 0.271 4.175 3.960 -0.094 0.000 0.264 160 G C 0.903 175.860 174.900 0.095 0.000 1.460 160 G CA 0.739 45.901 45.100 0.104 0.000 1.060 160 G HN 0.316 nan 8.290 nan 0.000 0.543 161 T N -1.659 112.940 114.554 0.074 0.000 3.023 161 T HA 0.127 4.421 4.350 -0.094 0.000 0.249 161 T C 0.784 175.511 174.700 0.044 0.000 1.050 161 T CA 0.265 62.396 62.100 0.052 0.000 1.088 161 T CB -0.158 68.725 68.868 0.024 0.000 0.946 161 T HN 0.341 nan 8.240 nan 0.000 0.480 162 E N 2.800 123.020 120.200 0.033 0.000 2.324 162 E HA 0.258 4.552 4.350 -0.094 0.000 0.271 162 E C -0.107 176.480 176.600 -0.021 0.000 1.028 162 E CA 0.021 56.371 56.400 -0.084 0.000 0.890 162 E CB 0.803 30.378 29.700 -0.209 0.000 1.004 162 E HN 0.488 nan 8.360 nan 0.000 0.431 163 T N 1.111 115.631 114.554 -0.056 0.000 2.943 163 T HA 0.442 4.736 4.350 -0.094 0.000 0.284 163 T C 0.270 174.952 174.700 -0.030 0.000 1.015 163 T CA -0.596 61.574 62.100 0.117 0.000 1.042 163 T CB 0.683 69.616 68.868 0.108 0.000 1.055 163 T HN 0.362 nan 8.240 nan 0.000 0.500 164 F N 0.018 119.978 119.950 0.017 0.000 2.789 164 F HA 0.284 4.754 4.527 -0.094 0.000 0.320 164 F C 1.531 177.312 175.800 -0.031 0.000 1.079 164 F CA -0.627 57.378 58.000 0.008 0.000 1.205 164 F CB 0.073 39.070 39.000 -0.005 0.000 1.046 164 F HN 0.684 nan 8.300 nan 0.000 0.586 165 S N -0.401 115.393 115.700 0.157 0.000 2.669 165 S HA 0.355 4.768 4.470 -0.094 0.000 0.270 165 S C 1.134 175.750 174.600 0.027 0.000 1.225 165 S CA -0.493 57.750 58.200 0.071 0.000 0.991 165 S CB 1.678 64.906 63.200 0.047 0.000 0.987 165 S HN -0.093 nan 8.310 nan 0.000 0.552 166 V N 1.709 121.628 119.914 0.009 0.000 2.427 166 V HA -0.146 3.918 4.120 -0.094 0.000 0.248 166 V C 2.568 178.636 176.094 -0.043 0.000 1.051 166 V CA 2.253 64.537 62.300 -0.027 0.000 1.048 166 V CB -1.365 30.432 31.823 -0.042 0.000 0.666 166 V HN 1.027 nan 8.190 nan 0.000 0.456 167 E N 1.161 121.342 120.200 -0.032 0.000 2.347 167 E HA -0.141 4.153 4.350 -0.094 0.000 0.196 167 E C 1.902 178.465 176.600 -0.062 0.000 1.008 167 E CA 1.063 57.418 56.400 -0.074 0.000 0.852 167 E CB -0.467 29.183 29.700 -0.082 0.000 0.783 167 E HN 0.639 nan 8.360 nan 0.000 0.505 168 S N 0.440 116.127 115.700 -0.021 0.000 2.547 168 S HA -0.019 4.395 4.470 -0.094 0.000 0.235 168 S C 1.770 176.362 174.600 -0.014 0.000 0.980 168 S CA 0.373 58.570 58.200 -0.005 0.000 0.941 168 S CB -0.510 62.706 63.200 0.026 0.000 0.763 168 S HN 0.337 nan 8.310 nan 0.000 0.532 169 I N 1.451 122.004 120.570 -0.028 0.000 2.480 169 I HA -0.014 4.100 4.170 -0.094 0.000 0.251 169 I C 0.999 177.112 176.117 -0.007 0.000 1.124 169 I CA 0.164 61.450 61.300 -0.023 0.000 1.444 169 I CB -0.337 37.638 38.000 -0.041 0.000 1.098 169 I HN 0.247 nan 8.210 nan 0.000 0.428 170 S N 0.884 116.574 115.700 -0.016 0.000 2.624 170 S HA 0.140 4.554 4.470 -0.094 0.000 0.263 170 S C 0.971 175.579 174.600 0.013 0.000 1.287 170 S CA -0.647 57.570 58.200 0.028 0.000 0.990 170 S CB 1.182 64.399 63.200 0.028 0.000 0.950 170 S HN 0.120 nan 8.310 nan 0.000 0.561 171 K N 0.534 120.956 120.400 0.036 0.000 2.044 171 K HA -0.112 4.151 4.320 -0.094 0.000 0.210 171 K C 0.679 177.280 176.600 0.003 0.000 1.049 171 K CA 1.506 57.805 56.287 0.019 0.000 0.927 171 K CB -0.116 32.395 32.500 0.018 0.000 0.713 171 K HN 0.456 nan 8.250 nan 0.000 0.443 172 N N -1.276 117.416 118.700 -0.015 0.000 2.509 172 N HA 0.497 5.180 4.740 -0.094 0.000 0.280 172 N C -1.124 174.208 175.510 -0.295 0.000 1.306 172 N CA -0.120 52.900 53.050 -0.050 0.000 0.782 172 N CB 2.309 40.828 38.487 0.053 0.000 1.493 172 N HN 0.131 nan 8.380 nan 0.000 0.498 173 G N -0.155 108.392 108.800 -0.421 0.000 2.441 173 G HA2 0.565 4.469 3.960 -0.094 0.000 0.294 173 G HA3 0.565 4.469 3.960 -0.094 0.000 0.294 173 G C -1.899 172.785 174.900 -0.359 0.000 1.393 173 G CA -0.436 44.191 45.100 -0.789 0.000 0.796 173 G HN 0.620 nan 8.290 nan 0.000 0.494 174 I N -1.124 119.303 120.570 -0.238 0.000 2.800 174 I HA 0.406 4.519 4.170 -0.094 0.000 0.294 174 I C -0.942 175.246 176.117 0.118 0.000 1.538 174 I CA -0.716 60.620 61.300 0.061 0.000 1.010 174 I CB 1.804 39.949 38.000 0.241 0.000 1.381 174 I HN 0.773 nan 8.210 nan 0.000 0.462 175 C N 5.768 125.185 119.300 0.194 0.000 2.350 175 C HA 0.580 4.983 4.460 -0.094 0.000 0.348 175 C C -0.154 175.003 174.990 0.279 0.000 1.260 175 C CA -0.573 58.609 59.018 0.273 0.000 1.966 175 C CB 0.689 28.664 27.740 0.392 0.000 2.380 175 C HN 0.468 nan 8.230 nan 0.000 0.535 176 L N 3.862 125.237 121.223 0.254 0.000 2.255 176 L HA 0.668 4.952 4.340 -0.094 0.000 0.289 176 L C 0.178 177.205 176.870 0.263 0.000 1.046 176 L CA -0.029 54.950 54.840 0.231 0.000 0.816 176 L CB 0.130 42.301 42.059 0.186 0.000 1.197 176 L HN 0.831 nan 8.230 nan 0.000 0.427 177 A N 6.739 129.728 122.820 0.283 0.000 2.304 177 A HA 0.860 5.124 4.320 -0.094 0.000 0.323 177 A C -0.609 177.108 177.584 0.222 0.000 1.195 177 A CA -0.549 51.673 52.037 0.308 0.000 0.826 177 A CB 0.738 19.971 19.000 0.389 0.000 1.184 177 A HN 0.754 nan 8.150 nan 0.000 0.496 178 M N 2.146 121.863 119.600 0.195 0.000 2.267 178 M HA 0.575 4.999 4.480 -0.094 0.000 0.289 178 M C -0.010 176.361 176.300 0.118 0.000 1.043 178 M CA -0.163 55.216 55.300 0.133 0.000 0.928 178 M CB 2.774 35.438 32.600 0.107 0.000 1.613 178 M HN 0.904 nan 8.290 nan 0.000 0.450 179 G N 2.517 111.368 108.800 0.084 0.000 2.684 179 G HA2 0.852 4.755 3.960 -0.094 0.000 0.290 179 G HA3 0.852 4.755 3.960 -0.094 0.000 0.290 179 G C -3.503 171.417 174.900 0.033 0.000 1.425 179 G CA -1.173 43.964 45.100 0.062 0.000 0.822 179 G HN 0.301 nan 8.290 nan 0.000 0.482 180 P HA 0.446 nan 4.420 nan 0.000 0.286 180 P C -1.023 176.295 177.300 0.030 0.000 1.261 180 P CA -0.446 62.668 63.100 0.022 0.000 0.821 180 P CB 1.705 33.408 31.700 0.004 0.000 1.013 181 Q N 2.086 121.907 119.800 0.035 0.000 2.295 181 Q HA 0.416 4.700 4.340 -0.094 0.000 0.268 181 Q C -2.856 173.159 176.000 0.024 0.000 1.010 181 Q CA -2.212 53.611 55.803 0.034 0.000 0.856 181 Q CB 2.143 30.913 28.738 0.053 0.000 1.349 181 Q HN 0.236 nan 8.270 nan 0.000 0.412 182 P HA 0.024 nan 4.420 nan 0.000 0.271 182 P C -1.104 176.201 177.300 0.008 0.000 1.218 182 P CA -0.052 63.049 63.100 0.001 0.000 0.780 182 P CB 0.573 32.268 31.700 -0.008 0.000 0.901 183 Q N 0.825 120.623 119.800 -0.002 0.000 2.395 183 Q HA 0.331 4.614 4.340 -0.094 0.000 0.271 183 Q C 1.352 177.356 176.000 0.006 0.000 1.026 183 Q CA 0.928 56.734 55.803 0.006 0.000 0.900 183 Q CB -0.196 28.531 28.738 -0.018 0.000 1.266 183 Q HN 0.831 nan 8.270 nan 0.000 0.430 184 G N 0.629 109.444 108.800 0.026 0.000 2.184 184 G HA2 -0.251 3.653 3.960 -0.094 0.000 0.264 184 G HA3 -0.251 3.653 3.960 -0.094 0.000 0.264 184 G C -0.105 174.808 174.900 0.021 0.000 0.975 184 G CA 0.093 45.209 45.100 0.026 0.000 0.642 184 G HN 0.448 nan 8.290 nan 0.000 0.536 185 V N 0.823 120.749 119.914 0.019 0.000 2.495 185 V HA 0.714 4.778 4.120 -0.094 0.000 0.298 185 V C -0.190 175.908 176.094 0.007 0.000 1.031 185 V CA -0.881 61.419 62.300 -0.001 0.000 0.871 185 V CB 1.791 33.610 31.823 -0.007 0.000 0.988 185 V HN 0.412 nan 8.190 nan 0.000 0.432 186 L N 6.427 127.630 121.223 -0.034 0.000 2.276 186 L HA 0.575 4.859 4.340 -0.094 0.000 0.286 186 L C 0.092 176.927 176.870 -0.058 0.000 1.024 186 L CA -0.031 54.783 54.840 -0.044 0.000 0.826 186 L CB 0.995 42.958 42.059 -0.159 0.000 1.211 186 L HN 0.552 nan 8.230 nan 0.000 0.422 187 R N 3.792 124.290 120.500 -0.004 0.000 2.254 187 R HA 0.486 4.770 4.340 -0.094 0.000 0.318 187 R C 1.068 177.379 176.300 0.018 0.000 1.031 187 R CA 0.231 56.330 56.100 -0.003 0.000 0.905 187 R CB 1.490 31.802 30.300 0.019 0.000 1.050 187 R HN 0.900 nan 8.270 nan 0.000 0.456 188 A N 3.442 126.252 122.820 -0.016 0.000 1.883 188 A HA -0.260 4.004 4.320 -0.094 0.000 0.217 188 A C 1.519 179.153 177.584 0.083 0.000 1.186 188 A CA 2.082 54.123 52.037 0.008 0.000 0.624 188 A CB -0.453 18.525 19.000 -0.036 0.000 0.822 188 A HN 0.898 nan 8.150 nan 0.000 0.444 189 D N 0.194 120.623 120.400 0.049 0.000 2.190 189 D HA -0.188 4.396 4.640 -0.094 0.000 0.200 189 D C 1.645 177.985 176.300 0.067 0.000 0.992 189 D CA 1.474 55.504 54.000 0.050 0.000 0.854 189 D CB -0.543 40.273 40.800 0.027 0.000 0.936 189 D HN 0.479 nan 8.370 nan 0.000 0.462 190 L N -1.503 119.771 121.223 0.085 0.000 2.168 190 L HA 0.078 4.361 4.340 -0.094 0.000 0.203 190 L C 2.254 179.190 176.870 0.110 0.000 1.078 190 L CA 0.311 55.202 54.840 0.085 0.000 0.780 190 L CB -0.385 41.723 42.059 0.082 0.000 0.939 190 L HN -0.032 nan 8.230 nan 0.000 0.451 191 F N 1.622 121.562 119.950 -0.016 0.000 2.043 191 F HA -0.370 4.102 4.527 -0.092 0.000 0.297 191 F C 2.898 178.680 175.800 -0.030 0.000 1.118 191 F CA 2.202 60.180 58.000 -0.036 0.000 1.202 191 F CB -0.390 38.564 39.000 -0.076 0.000 0.965 191 F HN 0.143 nan 8.300 nan 0.000 0.482 192 S N -0.012 115.746 115.700 0.096 0.000 2.383 192 S HA -0.227 4.186 4.470 -0.094 0.000 0.227 192 S C 2.243 176.811 174.600 -0.053 0.000 1.026 192 S CA 1.136 59.319 58.200 -0.028 0.000 0.981 192 S CB -0.776 62.475 63.200 0.085 0.000 0.818 192 S HN 0.562 nan 8.310 nan 0.000 0.472 193 R N 0.055 120.549 120.500 -0.009 0.000 2.148 193 R HA 0.173 4.457 4.340 -0.094 0.000 0.223 193 R C 2.472 178.769 176.300 -0.006 0.000 1.088 193 R CA 1.103 57.202 56.100 -0.001 0.000 0.985 193 R CB -0.264 30.045 30.300 0.015 0.000 0.880 193 R HN 0.530 nan 8.270 nan 0.000 0.451 194 M N -0.123 119.458 119.600 -0.031 0.000 2.123 194 M HA -0.161 4.262 4.480 -0.094 0.000 0.263 194 M C 2.351 178.650 176.300 -0.001 0.000 1.069 194 M CA 1.451 56.747 55.300 -0.006 0.000 1.133 194 M CB -0.092 32.496 32.600 -0.019 0.000 1.356 194 M HN 0.056 nan 8.290 nan 0.000 0.415 195 R N 0.008 120.438 120.500 -0.117 0.000 2.103 195 R HA -0.184 4.100 4.340 -0.094 0.000 0.242 195 R C 1.978 178.316 176.300 0.062 0.000 1.142 195 R CA 1.879 57.950 56.100 -0.048 0.000 0.960 195 R CB -0.352 29.779 30.300 -0.282 0.000 0.858 195 R HN 0.484 nan 8.270 nan 0.000 0.439 196 A N 0.670 123.503 122.820 0.021 0.000 1.898 196 A HA -0.097 4.167 4.320 -0.094 0.000 0.216 196 A C 2.179 179.801 177.584 0.062 0.000 1.181 196 A CA 0.996 53.058 52.037 0.043 0.000 0.620 196 A CB -0.393 18.620 19.000 0.022 0.000 0.819 196 A HN 0.321 nan 8.150 nan 0.000 0.442 197 L N -0.582 120.677 121.223 0.061 0.000 2.093 197 L HA -0.128 4.156 4.340 -0.094 0.000 0.208 197 L C 2.513 179.450 176.870 0.112 0.000 1.085 197 L CA 0.825 55.709 54.840 0.074 0.000 0.755 197 L CB -0.463 41.635 42.059 0.065 0.000 0.904 197 L HN 0.239 nan 8.230 nan 0.000 0.435 198 V N 0.204 120.197 119.914 0.133 0.000 2.287 198 V HA -0.320 3.743 4.120 -0.094 0.000 0.248 198 V C 2.794 178.957 176.094 0.115 0.000 1.053 198 V CA 1.839 64.230 62.300 0.152 0.000 1.027 198 V CB -0.972 30.988 31.823 0.230 0.000 0.646 198 V HN 0.493 nan 8.190 nan 0.000 0.447 199 A N -0.454 122.431 122.820 0.109 0.000 1.917 199 A HA -0.252 4.012 4.320 -0.094 0.000 0.219 199 A C 2.478 180.134 177.584 0.121 0.000 1.182 199 A CA 2.495 54.585 52.037 0.088 0.000 0.633 199 A CB -0.710 18.342 19.000 0.087 0.000 0.819 199 A HN 0.516 nan 8.150 nan 0.000 0.448 200 S N -0.516 115.270 115.700 0.143 0.000 2.406 200 S HA 0.002 4.416 4.470 -0.094 0.000 0.228 200 S C 1.715 176.479 174.600 0.273 0.000 1.020 200 S CA 1.119 59.450 58.200 0.219 0.000 0.965 200 S CB -0.399 62.906 63.200 0.174 0.000 0.798 200 S HN 0.557 nan 8.310 nan 0.000 0.488 201 I N 1.218 121.910 120.570 0.203 0.000 2.493 201 I HA -0.139 3.975 4.170 -0.094 0.000 0.254 201 I C 1.830 178.078 176.117 0.219 0.000 1.160 201 I CA 0.976 62.395 61.300 0.200 0.000 1.445 201 I CB -0.313 37.796 38.000 0.181 0.000 1.086 201 I HN 0.250 nan 8.210 nan 0.000 0.433 202 L N 0.036 121.382 121.223 0.205 0.000 2.095 202 L HA -0.148 4.136 4.340 -0.094 0.000 0.204 202 L C 2.112 179.139 176.870 0.262 0.000 1.080 202 L CA 0.992 55.993 54.840 0.269 0.000 0.759 202 L CB -0.617 41.540 42.059 0.162 0.000 0.914 202 L HN 0.155 nan 8.230 nan 0.000 0.439 203 D N 0.170 120.683 120.400 0.189 0.000 2.133 203 D HA -0.263 4.320 4.640 -0.094 0.000 0.192 203 D C 1.827 178.169 176.300 0.070 0.000 1.001 203 D CA 1.384 55.476 54.000 0.154 0.000 0.844 203 D CB -0.325 40.600 40.800 0.209 0.000 0.944 203 D HN 0.146 nan 8.370 nan 0.000 0.447 204 F N 1.352 121.190 119.950 -0.186 0.000 2.043 204 F HA -0.211 4.270 4.527 -0.077 0.000 0.297 204 F C 2.190 177.866 175.800 -0.208 0.000 1.121 204 F CA 1.381 59.090 58.000 -0.486 0.000 1.199 204 F CB -0.554 38.127 39.000 -0.532 0.000 0.968 204 F HN -0.069 nan 8.300 nan 0.000 0.478 205 I N 0.002 120.496 120.570 -0.126 0.000 2.264 205 I HA -0.290 3.823 4.170 -0.094 0.000 0.248 205 I C 2.368 178.432 176.117 -0.087 0.000 1.111 205 I CA 1.670 62.847 61.300 -0.204 0.000 1.382 205 I CB -0.720 37.093 38.000 -0.312 0.000 1.060 205 I HN 0.212 nan 8.210 nan 0.000 0.418 206 E N 1.866 122.153 120.200 0.145 0.000 2.049 206 E HA -0.227 4.067 4.350 -0.094 0.000 0.198 206 E C 2.120 178.716 176.600 -0.006 0.000 1.007 206 E CA 1.818 58.323 56.400 0.175 0.000 0.809 206 E CB -0.440 29.360 29.700 0.167 0.000 0.749 206 E HN 0.458 nan 8.360 nan 0.000 0.450 207 L N -0.452 120.713 121.223 -0.097 0.000 2.046 207 L HA -0.104 4.179 4.340 -0.094 0.000 0.208 207 L C 2.480 179.244 176.870 -0.177 0.000 1.077 207 L CA 1.273 56.029 54.840 -0.139 0.000 0.747 207 L CB -0.692 41.263 42.059 -0.174 0.000 0.896 207 L HN 0.168 nan 8.230 nan 0.000 0.432 208 F N 1.875 121.555 119.950 -0.449 0.000 2.091 208 F HA -0.266 4.242 4.527 -0.031 0.000 0.299 208 F C 2.352 178.013 175.800 -0.233 0.000 1.103 208 F CA 1.805 59.567 58.000 -0.397 0.000 1.228 208 F CB -0.357 38.356 39.000 -0.479 0.000 0.984 208 F HN 0.103 nan 8.300 nan 0.000 0.477 209 N N 0.096 118.677 118.700 -0.198 0.000 2.188 209 N HA -0.145 4.538 4.740 -0.094 0.000 0.184 209 N C 1.655 177.039 175.510 -0.210 0.000 1.018 209 N CA 1.027 53.938 53.050 -0.232 0.000 0.858 209 N CB -0.512 37.925 38.487 -0.084 0.000 0.989 209 N HN 0.359 nan 8.380 nan 0.000 0.426 210 Q N -0.349 119.360 119.800 -0.152 0.000 2.500 210 Q HA 0.089 4.373 4.340 -0.094 0.000 0.213 210 Q C 0.811 176.721 176.000 -0.150 0.000 0.974 210 Q CA 0.700 56.433 55.803 -0.117 0.000 0.918 210 Q CB -0.262 28.433 28.738 -0.072 0.000 0.980 210 Q HN 0.493 nan 8.270 nan 0.000 0.505 211 G N 0.903 109.565 108.800 -0.230 0.000 2.131 211 G HA2 -0.269 3.634 3.960 -0.094 0.000 0.201 211 G HA3 -0.269 3.634 3.960 -0.094 0.000 0.201 211 G C -0.041 174.753 174.900 -0.177 0.000 1.000 211 G CA 0.273 45.238 45.100 -0.225 0.000 0.680 211 G HN 0.346 nan 8.290 nan 0.000 0.514 212 M N 1.515 121.009 119.600 -0.176 0.000 2.228 212 M HA 0.464 4.888 4.480 -0.094 0.000 0.351 212 M C -0.362 175.884 176.300 -0.091 0.000 1.233 212 M CA -0.164 55.069 55.300 -0.111 0.000 1.129 212 M CB 0.375 32.914 32.600 -0.102 0.000 1.604 212 M HN 0.069 nan 8.290 nan 0.000 0.457 213 D N 5.911 126.282 120.400 -0.049 0.000 2.348 213 D HA 0.263 4.847 4.640 -0.094 0.000 0.253 213 D C -0.859 175.440 176.300 -0.001 0.000 1.161 213 D CA 0.381 54.367 54.000 -0.023 0.000 0.876 213 D CB 0.611 41.410 40.800 -0.002 0.000 1.160 213 D HN 0.595 nan 8.370 nan 0.000 0.459 214 L N 4.974 126.184 121.223 -0.022 0.000 2.356 214 L HA 0.300 4.584 4.340 -0.094 0.000 0.264 214 L C -2.300 174.646 176.870 0.126 0.000 1.029 214 L CA -1.958 52.865 54.840 -0.028 0.000 0.897 214 L CB 1.400 43.242 42.059 -0.361 0.000 1.256 214 L HN -0.010 nan 8.230 nan 0.000 0.444 215 P HA -0.019 nan 4.420 nan 0.000 0.262 215 P C 0.109 177.638 177.300 0.381 0.000 1.182 215 P CA 0.038 63.271 63.100 0.221 0.000 0.761 215 P CB 0.665 32.463 31.700 0.163 0.000 0.795 216 A N 3.887 126.891 122.820 0.306 0.000 2.547 216 A HA 0.410 4.674 4.320 -0.094 0.000 0.233 216 A C 0.057 177.810 177.584 0.281 0.000 1.067 216 A CA 0.768 52.972 52.037 0.279 0.000 0.763 216 A CB -0.846 18.231 19.000 0.129 0.000 1.007 216 A HN 0.594 nan 8.150 nan 0.000 0.506 217 F N -1.708 118.174 119.950 -0.114 0.000 2.817 217 F HA 0.729 5.199 4.527 -0.095 0.000 0.317 217 F C -1.003 174.675 175.800 -0.203 0.000 1.168 217 F CA -1.100 56.792 58.000 -0.178 0.000 0.911 217 F CB 0.921 39.721 39.000 -0.334 0.000 1.337 217 F HN 0.551 nan 8.300 nan 0.000 0.464 218 E N 1.983 122.003 120.200 -0.300 0.000 2.238 218 E HA 0.721 5.014 4.350 -0.094 0.000 0.267 218 E C -1.111 175.345 176.600 -0.241 0.000 0.887 218 E CA -1.134 55.042 56.400 -0.373 0.000 0.769 218 E CB 2.742 32.339 29.700 -0.173 0.000 1.187 218 E HN 0.770 nan 8.360 nan 0.000 0.416 219 M N -0.171 119.258 119.600 -0.286 0.000 2.578 219 M HA 0.536 4.960 4.480 -0.094 0.000 0.276 219 M C -1.706 174.510 176.300 -0.140 0.000 1.245 219 M CA -1.011 54.224 55.300 -0.108 0.000 0.871 219 M CB 2.199 34.821 32.600 0.035 0.000 1.722 219 M HN 0.079 nan 8.290 nan 0.000 0.473 220 D N 3.046 123.375 120.400 -0.117 0.000 2.255 220 D HA 0.715 5.299 4.640 -0.094 0.000 0.249 220 D C -0.295 175.859 176.300 -0.244 0.000 1.078 220 D CA 0.032 53.902 54.000 -0.215 0.000 0.896 220 D CB 1.733 42.387 40.800 -0.245 0.000 1.194 220 D HN 0.736 nan 8.370 nan 0.000 0.429 221 I N -2.182 118.179 120.570 -0.348 0.000 3.466 221 I HA 0.542 4.656 4.170 -0.094 0.000 0.311 221 I C -1.539 174.280 176.117 -0.496 0.000 1.155 221 I CA -1.082 60.062 61.300 -0.260 0.000 0.959 221 I CB 1.907 39.859 38.000 -0.081 0.000 1.332 221 I HN 0.072 nan 8.210 nan 0.000 0.483 222 Y N 0.974 121.316 120.300 0.069 0.000 2.327 222 Y HA 0.541 5.034 4.550 -0.094 0.000 0.325 222 Y C -0.310 175.595 175.900 0.008 0.000 0.999 222 Y CA -0.497 57.684 58.100 0.134 0.000 1.195 222 Y CB 1.575 40.289 38.460 0.423 0.000 1.132 222 Y HN 0.424 nan 8.280 nan 0.000 0.455 223 R N 2.669 123.200 120.500 0.050 0.000 2.294 223 R HA 0.303 4.587 4.340 -0.094 0.000 0.319 223 R C -0.382 175.858 176.300 -0.100 0.000 0.984 223 R CA -0.748 55.287 56.100 -0.108 0.000 0.861 223 R CB 0.630 30.886 30.300 -0.073 0.000 1.104 223 R HN 0.736 nan 8.270 nan 0.000 0.451 224 N N 3.299 121.807 118.700 -0.320 0.000 2.412 224 N HA -0.052 4.632 4.740 -0.094 0.000 0.254 224 N C 0.121 175.584 175.510 -0.078 0.000 1.232 224 N CA 0.435 53.377 53.050 -0.180 0.000 0.880 224 N CB 0.617 38.816 38.487 -0.481 0.000 1.076 224 N HN 0.632 nan 8.380 nan 0.000 0.458 225 L N 1.847 123.085 121.223 0.025 0.000 2.858 225 L HA 0.454 4.738 4.340 -0.094 0.000 0.251 225 L C 1.023 177.899 176.870 0.010 0.000 1.149 225 L CA 0.179 55.034 54.840 0.025 0.000 0.955 225 L CB -0.356 41.755 42.059 0.085 0.000 1.289 225 L HN 0.876 nan 8.230 nan 0.000 0.542 226 G N 0.230 109.024 108.800 -0.010 0.000 2.525 226 G HA2 -0.109 3.794 3.960 -0.094 0.000 0.685 226 G HA3 -0.109 3.794 3.960 -0.094 0.000 0.685 226 G C -0.473 174.435 174.900 0.014 0.000 1.290 226 G CA -0.322 44.767 45.100 -0.020 0.000 0.915 226 G HN 0.219 nan 8.290 nan 0.000 0.548 227 S N -1.951 113.730 115.700 -0.032 0.000 2.747 227 S HA 0.862 5.276 4.470 -0.094 0.000 0.300 227 S C -0.437 174.045 174.600 -0.196 0.000 1.121 227 S CA -0.156 57.983 58.200 -0.101 0.000 0.995 227 S CB 2.220 65.357 63.200 -0.104 0.000 1.113 227 S HN 1.796 nan 8.310 nan 0.000 0.547 228 V N 1.762 121.412 119.914 -0.440 0.000 2.525 228 V HA 0.417 4.481 4.120 -0.094 0.000 0.299 228 V C -0.607 175.241 176.094 -0.410 0.000 1.034 228 V CA -0.697 61.316 62.300 -0.478 0.000 0.863 228 V CB 1.564 32.855 31.823 -0.888 0.000 0.999 228 V HN 1.027 nan 8.190 nan 0.000 0.423 229 D N 2.156 122.437 120.400 -0.198 0.000 2.383 229 D HA 0.395 4.978 4.640 -0.094 0.000 0.248 229 D C -0.270 175.892 176.300 -0.230 0.000 1.170 229 D CA -0.068 53.856 54.000 -0.127 0.000 0.977 229 D CB 0.778 41.573 40.800 -0.008 0.000 1.120 229 D HN 0.223 nan 8.370 nan 0.000 0.481 230 F N 0.501 120.315 119.950 -0.227 0.000 2.406 230 F HA 0.271 4.741 4.527 -0.094 0.000 0.327 230 F C -1.381 174.075 175.800 -0.574 0.000 1.153 230 F CA -1.554 56.138 58.000 -0.513 0.000 1.218 230 F CB 0.349 39.144 39.000 -0.341 0.000 1.215 230 F HN 0.171 nan 8.300 nan 0.000 0.570 231 P HA 0.114 nan 4.420 nan 0.000 0.267 231 P C -1.026 176.152 177.300 -0.204 0.000 1.209 231 P CA 0.203 63.055 63.100 -0.414 0.000 0.763 231 P CB 0.381 31.801 31.700 -0.467 0.000 0.816 232 R N 1.058 121.486 120.500 -0.119 0.000 2.803 232 R HA 0.539 4.822 4.340 -0.094 0.000 0.276 232 R C 0.294 176.572 176.300 -0.038 0.000 0.978 232 R CA -0.826 55.241 56.100 -0.055 0.000 0.939 232 R CB 1.353 31.650 30.300 -0.005 0.000 1.179 232 R HN 0.387 nan 8.270 nan 0.000 0.472 233 T N -1.356 113.193 114.554 -0.009 0.000 2.898 233 T HA 0.164 4.458 4.350 -0.094 0.000 0.301 233 T C 1.473 176.176 174.700 0.004 0.000 1.049 233 T CA -0.102 62.002 62.100 0.006 0.000 1.095 233 T CB 1.393 70.280 68.868 0.032 0.000 0.976 233 T HN 0.662 nan 8.240 nan 0.000 0.539 234 A N 1.380 124.202 122.820 0.003 0.000 1.986 234 A HA -0.135 4.129 4.320 -0.094 0.000 0.220 234 A C 1.908 179.496 177.584 0.006 0.000 1.171 234 A CA 1.967 54.004 52.037 -0.000 0.000 0.640 234 A CB -1.237 17.764 19.000 0.000 0.000 0.811 234 A HN 0.935 nan 8.150 nan 0.000 0.451 235 D N -1.313 119.097 120.400 0.016 0.000 2.389 235 D HA 0.132 4.716 4.640 -0.094 0.000 0.221 235 D C 1.467 177.786 176.300 0.032 0.000 0.974 235 D CA 1.490 55.504 54.000 0.023 0.000 0.923 235 D CB -0.302 40.516 40.800 0.029 0.000 0.892 235 D HN 0.674 nan 8.370 nan 0.000 0.518 236 G N 0.315 109.135 108.800 0.032 0.000 2.148 236 G HA2 -0.275 3.629 3.960 -0.094 0.000 0.254 236 G HA3 -0.275 3.629 3.960 -0.094 0.000 0.254 236 G C -0.106 174.846 174.900 0.086 0.000 0.981 236 G CA 0.209 45.344 45.100 0.060 0.000 0.670 236 G HN 0.303 nan 8.290 nan 0.000 0.528 237 D N -0.173 120.263 120.400 0.060 0.000 2.312 237 D HA 0.539 5.122 4.640 -0.094 0.000 0.248 237 D C 1.321 177.653 176.300 0.052 0.000 1.086 237 D CA -0.598 53.439 54.000 0.062 0.000 0.948 237 D CB 0.625 41.465 40.800 0.067 0.000 1.162 237 D HN 0.106 nan 8.370 nan 0.000 0.446 238 L N 0.865 122.123 121.223 0.059 0.000 2.483 238 L HA 0.202 4.486 4.340 -0.094 0.000 0.276 238 L C 0.899 177.798 176.870 0.048 0.000 1.213 238 L CA 0.146 55.000 54.840 0.023 0.000 0.843 238 L CB 0.761 42.858 42.059 0.064 0.000 1.107 238 L HN 0.541 nan 8.230 nan 0.000 0.487 239 A N 1.889 124.585 122.820 -0.207 0.000 2.456 239 A HA 0.568 4.832 4.320 -0.094 0.000 0.237 239 A C 0.515 177.470 177.584 -1.048 0.000 1.217 239 A CA 0.512 52.342 52.037 -0.345 0.000 0.962 239 A CB 0.651 19.545 19.000 -0.178 0.000 1.079 239 A HN 0.858 nan 8.150 nan 0.000 0.536 240 G N -2.048 106.104 108.800 -1.080 0.000 2.430 240 G HA2 0.486 4.389 3.960 -0.094 0.000 0.300 240 G HA3 0.486 4.389 3.960 -0.094 0.000 0.300 240 G C -0.990 173.742 174.900 -0.279 0.000 1.330 240 G CA 0.445 44.913 45.100 -1.052 0.000 0.813 240 G HN 0.399 nan 8.290 nan 0.000 0.487 241 T N -1.595 113.015 114.554 0.093 0.000 2.804 241 T HA 0.568 4.862 4.350 -0.094 0.000 0.290 241 T C -0.246 174.800 174.700 0.578 0.000 1.099 241 T CA -0.250 62.115 62.100 0.441 0.000 1.011 241 T CB 1.473 70.586 68.868 0.409 0.000 1.291 241 T HN 0.839 nan 8.240 nan 0.000 0.523 242 V N 3.625 123.871 119.914 0.553 0.000 2.644 242 V HA 0.098 4.162 4.120 -0.094 0.000 0.305 242 V C 0.948 177.162 176.094 0.200 0.000 1.053 242 V CA 0.000 62.472 62.300 0.287 0.000 1.186 242 V CB -0.092 31.829 31.823 0.164 0.000 0.895 242 V HN 0.774 nan 8.190 nan 0.000 0.490 243 H N 7.916 126.994 119.070 0.014 0.000 2.815 243 H HA 0.090 4.589 4.556 -0.094 0.000 0.350 243 H C -1.667 173.671 175.328 0.017 0.000 1.080 243 H CA -1.583 54.482 56.048 0.028 0.000 1.433 243 H CB 1.683 31.429 29.762 -0.027 0.000 1.432 243 H HN 0.380 nan 8.280 nan 0.000 0.592 244 P HA -0.140 nan 4.420 nan 0.000 0.218 244 P C 0.897 178.302 177.300 0.175 0.000 1.146 244 P CA 1.528 64.629 63.100 0.002 0.000 0.813 244 P CB 0.227 31.867 31.700 -0.101 0.000 0.778 245 Q N -2.163 117.880 119.800 0.404 0.000 2.424 245 Q HA 0.043 4.327 4.340 -0.094 0.000 0.204 245 Q C 1.721 177.865 176.000 0.241 0.000 0.933 245 Q CA 0.246 56.209 55.803 0.266 0.000 0.929 245 Q CB -0.234 28.589 28.738 0.143 0.000 1.037 245 Q HN 0.171 nan 8.270 nan 0.000 0.511 246 L N 0.187 121.497 121.223 0.146 0.000 2.221 246 L HA 0.060 4.344 4.340 -0.094 0.000 0.202 246 L C 0.547 177.410 176.870 -0.012 0.000 1.074 246 L CA 0.779 55.629 54.840 0.016 0.000 0.795 246 L CB -0.049 41.885 42.059 -0.208 0.000 0.960 246 L HN 0.029 nan 8.230 nan 0.000 0.458 247 Q N 1.376 121.150 119.800 -0.043 0.000 2.618 247 Q HA -0.105 4.179 4.340 -0.094 0.000 0.344 247 Q C -0.048 175.751 176.000 -0.334 0.000 1.073 247 Q CA 1.412 57.145 55.803 -0.115 0.000 1.105 247 Q CB -0.322 28.388 28.738 -0.046 0.000 1.028 247 Q HN 0.497 nan 8.270 nan 0.000 0.397 248 D N 2.507 122.730 120.400 -0.295 0.000 2.981 248 D HA -0.201 4.382 4.640 -0.094 0.000 0.203 248 D C -0.795 175.257 176.300 -0.414 0.000 1.049 248 D CA 1.298 55.088 54.000 -0.350 0.000 1.003 248 D CB -1.429 39.151 40.800 -0.365 0.000 1.085 248 D HN 0.866 nan 8.370 nan 0.000 0.432 249 H N 0.489 119.495 119.070 -0.107 0.000 2.507 249 H HA 0.299 4.799 4.556 -0.094 0.000 0.271 249 H C -0.580 174.650 175.328 -0.164 0.000 1.224 249 H CA -0.718 55.263 56.048 -0.112 0.000 1.000 249 H CB 0.117 29.807 29.762 -0.121 0.000 1.663 249 H HN -0.006 nan 8.280 nan 0.000 0.548 250 D N -0.044 120.285 120.400 -0.117 0.000 2.455 250 D HA 0.002 4.586 4.640 -0.094 0.000 0.241 250 D C 0.193 176.423 176.300 -0.117 0.000 1.138 250 D CA 0.396 54.216 54.000 -0.299 0.000 0.877 250 D CB 0.438 40.965 40.800 -0.455 0.000 1.187 250 D HN 0.276 nan 8.370 nan 0.000 0.451 251 F N -1.268 118.584 119.950 -0.162 0.000 2.398 251 F HA -0.239 4.232 4.527 -0.093 0.000 0.484 251 F C 0.775 176.652 175.800 0.129 0.000 0.537 251 F CA 0.614 58.524 58.000 -0.151 0.000 1.491 251 F CB -1.394 37.415 39.000 -0.318 0.000 2.162 251 F HN 0.367 nan 8.300 nan 0.000 0.263 252 E N 2.407 122.718 120.200 0.184 0.000 2.319 252 E HA 0.338 4.631 4.350 -0.094 0.000 0.268 252 E C -2.279 174.277 176.600 -0.074 0.000 1.050 252 E CA -1.740 54.731 56.400 0.119 0.000 0.878 252 E CB 0.628 30.343 29.700 0.024 0.000 1.066 252 E HN -0.155 nan 8.360 nan 0.000 0.406 253 P HA 0.092 nan 4.420 nan 0.000 0.280 253 P C -1.116 175.929 177.300 -0.424 0.000 1.244 253 P CA -0.394 62.357 63.100 -0.581 0.000 0.784 253 P CB 0.503 31.970 31.700 -0.388 0.000 0.913 254 L N 4.408 125.334 121.223 -0.496 0.000 2.337 254 L HA 0.352 4.635 4.340 -0.094 0.000 0.269 254 L C 0.223 176.938 176.870 -0.258 0.000 1.018 254 L CA -0.595 53.998 54.840 -0.411 0.000 0.876 254 L CB 0.161 41.858 42.059 -0.604 0.000 1.236 254 L HN 0.206 nan 8.230 nan 0.000 0.436 255 R N 4.004 124.425 120.500 -0.132 0.000 2.679 255 R HA 0.388 4.672 4.340 -0.094 0.000 0.269 255 R C -2.454 173.945 176.300 0.165 0.000 1.076 255 R CA -1.859 54.241 56.100 -0.001 0.000 1.160 255 R CB -0.597 29.687 30.300 -0.027 0.000 1.054 255 R HN 0.380 nan 8.270 nan 0.000 0.507 256 P HA 0.114 nan 4.420 nan 0.000 0.275 256 P C 0.649 177.973 177.300 0.041 0.000 1.228 256 P CA 0.513 63.693 63.100 0.134 0.000 0.786 256 P CB 0.674 32.328 31.700 -0.076 0.000 0.927 257 G N 0.863 109.675 108.800 0.020 0.000 2.213 257 G HA2 -0.202 3.701 3.960 -0.094 0.000 0.236 257 G HA3 -0.202 3.701 3.960 -0.094 0.000 0.236 257 G C 0.021 174.916 174.900 -0.007 0.000 0.991 257 G CA -0.301 44.797 45.100 -0.005 0.000 0.629 257 G HN 0.550 nan 8.290 nan 0.000 0.517 258 E N 1.820 122.026 120.200 0.009 0.000 2.319 258 E HA 0.435 4.728 4.350 -0.094 0.000 0.268 258 E C -2.398 174.142 176.600 -0.100 0.000 1.050 258 E CA -1.785 54.577 56.400 -0.065 0.000 0.878 258 E CB 1.327 30.969 29.700 -0.097 0.000 1.066 258 E HN 0.193 nan 8.360 nan 0.000 0.406 259 P HA 0.064 nan 4.420 nan 0.000 0.280 259 P C 0.061 177.145 177.300 -0.360 0.000 1.244 259 P CA 0.249 63.137 63.100 -0.354 0.000 0.784 259 P CB 0.484 31.706 31.700 -0.796 0.000 0.913 260 I N -2.452 117.977 120.570 -0.234 0.000 4.433 260 I HA 0.404 4.517 4.170 -0.094 0.000 0.322 260 I C -0.331 175.489 176.117 -0.496 0.000 1.284 260 I CA 0.103 61.179 61.300 -0.373 0.000 1.269 260 I CB 0.241 38.020 38.000 -0.368 0.000 1.219 260 I HN -0.052 nan 8.210 nan 0.000 0.436 261 F N 1.639 121.687 119.950 0.164 0.000 2.603 261 F HA 0.634 5.104 4.527 -0.094 0.000 0.317 261 F C -0.299 175.644 175.800 0.239 0.000 1.066 261 F CA -0.966 57.140 58.000 0.177 0.000 0.941 261 F CB 1.871 40.925 39.000 0.089 0.000 1.291 261 F HN -0.228 nan 8.300 nan 0.000 0.472 262 K N 2.550 123.167 120.400 0.361 0.000 2.502 262 K HA 0.584 4.847 4.320 -0.094 0.000 0.254 262 K C -1.358 175.284 176.600 0.069 0.000 0.947 262 K CA -0.416 55.982 56.287 0.186 0.000 0.834 262 K CB 1.084 33.592 32.500 0.014 0.000 1.112 262 K HN 0.613 nan 8.250 nan 0.000 0.427 263 L N 4.390 125.628 121.223 0.024 0.000 2.464 263 L HA 0.175 4.459 4.340 -0.094 0.000 0.264 263 L C 0.919 177.780 176.870 -0.014 0.000 1.199 263 L CA -0.458 54.310 54.840 -0.120 0.000 0.818 263 L CB 0.185 42.211 42.059 -0.055 0.000 1.102 263 L HN 0.727 nan 8.230 nan 0.000 0.473 264 F N -0.138 119.843 119.950 0.052 0.000 2.269 264 F HA -0.162 4.308 4.527 -0.094 0.000 0.301 264 F C 2.651 178.470 175.800 0.032 0.000 1.082 264 F CA 1.028 59.051 58.000 0.038 0.000 1.360 264 F CB -0.981 38.036 39.000 0.028 0.000 1.041 264 F HN 0.607 nan 8.300 nan 0.000 0.512 265 S N -0.871 114.937 115.700 0.179 0.000 2.607 265 S HA 0.317 4.731 4.470 -0.094 0.000 0.224 265 S C 1.895 176.549 174.600 0.090 0.000 0.969 265 S CA 0.571 58.840 58.200 0.115 0.000 0.927 265 S CB -0.342 62.906 63.200 0.078 0.000 0.772 265 S HN 0.596 nan 8.310 nan 0.000 0.533 266 G N 0.845 109.703 108.800 0.097 0.000 2.213 266 G HA2 -0.219 3.685 3.960 -0.094 0.000 0.226 266 G HA3 -0.219 3.685 3.960 -0.094 0.000 0.226 266 G C -0.320 174.626 174.900 0.076 0.000 0.992 266 G CA -0.097 45.051 45.100 0.081 0.000 0.632 266 G HN 0.654 nan 8.290 nan 0.000 0.511 267 E N 1.899 122.142 120.200 0.072 0.000 2.290 267 E HA 0.414 4.708 4.350 -0.094 0.000 0.277 267 E C -0.852 175.813 176.600 0.107 0.000 1.035 267 E CA -0.670 55.775 56.400 0.075 0.000 0.873 267 E CB 0.805 30.539 29.700 0.057 0.000 1.029 267 E HN 0.224 nan 8.360 nan 0.000 0.419 268 D N 2.314 122.794 120.400 0.133 0.000 2.458 268 D HA 0.030 4.614 4.640 -0.094 0.000 0.243 268 D C -0.358 176.029 176.300 0.144 0.000 1.146 268 D CA 0.133 54.244 54.000 0.186 0.000 0.877 268 D CB 0.856 41.749 40.800 0.154 0.000 1.176 268 D HN 0.059 nan 8.370 nan 0.000 0.461 269 V N 3.546 123.577 119.914 0.195 0.000 2.617 269 V HA 0.366 4.429 4.120 -0.094 0.000 0.298 269 V C 0.486 176.661 176.094 0.134 0.000 1.048 269 V CA -0.793 61.615 62.300 0.181 0.000 0.964 269 V CB 1.458 33.456 31.823 0.291 0.000 1.004 269 V HN 0.322 nan 8.190 nan 0.000 0.466 270 L N 2.946 124.232 121.223 0.106 0.000 2.346 270 L HA 0.457 4.741 4.340 -0.094 0.000 0.274 270 L C -0.731 176.213 176.870 0.124 0.000 1.007 270 L CA -0.920 53.962 54.840 0.071 0.000 0.818 270 L CB 1.755 43.830 42.059 0.027 0.000 1.284 270 L HN 0.627 nan 8.230 nan 0.000 0.424 271 Y N 2.580 122.869 120.300 -0.019 0.000 2.650 271 Y HA 0.011 4.505 4.550 -0.094 0.000 0.331 271 Y C -0.154 175.748 175.900 0.003 0.000 1.165 271 Y CA -0.163 57.937 58.100 -0.000 0.000 1.473 271 Y CB 0.215 38.649 38.460 -0.044 0.000 1.224 271 Y HN 0.458 nan 8.280 nan 0.000 0.533 272 E N 4.393 124.330 120.200 -0.439 0.000 2.129 272 E HA 0.651 4.945 4.350 -0.094 0.000 0.268 272 E C -0.289 175.857 176.600 -0.758 0.000 0.900 272 E CA -0.483 55.625 56.400 -0.487 0.000 0.755 272 E CB 1.294 30.875 29.700 -0.198 0.000 1.117 272 E HN 0.877 nan 8.360 nan 0.000 0.410 273 G N 2.062 110.409 108.800 -0.755 0.000 2.523 273 G HA2 0.045 3.949 3.960 -0.094 0.000 0.291 273 G HA3 0.045 3.949 3.960 -0.094 0.000 0.291 273 G C -0.258 174.514 174.900 -0.214 0.000 1.450 273 G CA -0.630 44.189 45.100 -0.469 0.000 0.790 273 G HN 0.331 nan 8.290 nan 0.000 0.496 274 D N -0.351 120.003 120.400 -0.077 0.000 2.092 274 D HA 0.005 4.589 4.640 -0.094 0.000 0.193 274 D C 1.717 178.021 176.300 0.007 0.000 0.994 274 D CA 2.309 56.294 54.000 -0.025 0.000 0.828 274 D CB 0.104 40.907 40.800 0.005 0.000 0.963 274 D HN 0.665 nan 8.370 nan 0.000 0.450 275 S N -1.544 114.193 115.700 0.062 0.000 2.656 275 S HA 0.440 4.854 4.470 -0.094 0.000 0.273 275 S C -0.261 174.426 174.600 0.145 0.000 1.168 275 S CA -1.013 57.237 58.200 0.083 0.000 0.817 275 S CB 1.256 64.496 63.200 0.066 0.000 1.146 275 S HN 0.041 nan 8.310 nan 0.000 0.475 276 I N 2.229 122.848 120.570 0.081 0.000 2.821 276 I HA 0.193 4.306 4.170 -0.094 0.000 0.294 276 I C 0.464 176.553 176.117 -0.047 0.000 1.210 276 I CA -0.026 61.270 61.300 -0.008 0.000 1.430 276 I CB -0.120 37.844 38.000 -0.060 0.000 1.356 276 I HN 0.636 nan 8.210 nan 0.000 0.563 277 V N 5.207 125.006 119.914 -0.193 0.000 3.164 277 V HA 0.537 4.601 4.120 -0.094 0.000 0.313 277 V C -1.364 174.454 176.094 -0.460 0.000 1.188 277 V CA -0.823 61.393 62.300 -0.139 0.000 1.058 277 V CB 2.141 33.950 31.823 -0.024 0.000 1.110 277 V HN 0.463 nan 8.190 nan 0.000 0.453 278 Y N 1.144 121.450 120.300 0.011 0.000 2.555 278 Y HA 0.638 5.132 4.550 -0.093 0.000 0.326 278 Y C -2.633 173.196 175.900 -0.119 0.000 0.984 278 Y CA -2.484 55.615 58.100 -0.001 0.000 1.298 278 Y CB 1.683 40.283 38.460 0.233 0.000 1.094 278 Y HN 0.485 nan 8.280 nan 0.000 0.500 279 P HA 0.243 nan 4.420 nan 0.000 0.280 279 P C -0.734 176.320 177.300 -0.410 0.000 1.244 279 P CA -0.119 62.787 63.100 -0.324 0.000 0.784 279 P CB 1.552 32.788 31.700 -0.774 0.000 0.913 280 V N 4.265 123.977 119.914 -0.337 0.000 2.876 280 V HA 0.414 4.478 4.120 -0.094 0.000 0.312 280 V C -0.395 175.528 176.094 -0.287 0.000 1.085 280 V CA -0.625 61.256 62.300 -0.698 0.000 0.945 280 V CB 1.067 32.261 31.823 -1.047 0.000 1.017 280 V HN 0.433 nan 8.190 nan 0.000 0.428 281 F N 1.852 121.615 119.950 -0.313 0.000 2.983 281 F HA -0.186 4.284 4.527 -0.095 0.000 0.288 281 F C 0.439 176.230 175.800 -0.015 0.000 0.980 281 F CA 0.100 58.023 58.000 -0.129 0.000 0.965 281 F CB -1.463 37.526 39.000 -0.020 0.000 0.967 281 F HN 0.284 nan 8.300 nan 0.000 0.800 282 I N 1.321 121.901 120.570 0.017 0.000 2.587 282 I HA -0.016 4.097 4.170 -0.094 0.000 0.284 282 I C 1.443 177.622 176.117 0.103 0.000 1.134 282 I CA 0.396 61.727 61.300 0.052 0.000 1.410 282 I CB 0.269 38.201 38.000 -0.112 0.000 1.392 282 I HN 0.497 nan 8.210 nan 0.000 0.545 283 N N 3.780 122.592 118.700 0.186 0.000 2.714 283 N HA -0.206 4.478 4.740 -0.094 0.000 0.253 283 N C -0.167 175.508 175.510 0.275 0.000 1.024 283 N CA 0.124 53.351 53.050 0.296 0.000 0.726 283 N CB -0.269 38.381 38.487 0.272 0.000 0.908 283 N HN 0.634 nan 8.380 nan 0.000 0.542 284 E N 0.393 120.718 120.200 0.208 0.000 2.259 284 E HA 0.481 4.774 4.350 -0.094 0.000 0.281 284 E C 1.058 177.759 176.600 0.169 0.000 1.037 284 E CA 0.331 56.750 56.400 0.031 0.000 0.854 284 E CB 1.016 30.477 29.700 -0.398 0.000 1.051 284 E HN 0.310 nan 8.360 nan 0.000 0.409 285 A N 4.968 127.833 122.820 0.075 0.000 1.915 285 A HA -0.275 3.989 4.320 -0.094 0.000 0.220 285 A C 2.084 179.700 177.584 0.053 0.000 1.198 285 A CA 2.468 54.495 52.037 -0.016 0.000 0.647 285 A CB -1.103 17.833 19.000 -0.106 0.000 0.825 285 A HN 0.818 nan 8.150 nan 0.000 0.456 286 A N -2.562 120.258 122.820 -0.000 0.000 2.119 286 A HA 0.120 4.384 4.320 -0.094 0.000 0.216 286 A C 1.683 179.451 177.584 0.305 0.000 1.152 286 A CA 0.962 53.032 52.037 0.054 0.000 0.708 286 A CB -0.426 18.535 19.000 -0.066 0.000 0.805 286 A HN 0.561 nan 8.150 nan 0.000 0.460 287 Y N -1.935 118.463 120.300 0.164 0.000 2.466 287 Y HA 0.119 4.613 4.550 -0.094 0.000 0.272 287 Y C 1.463 177.478 175.900 0.193 0.000 1.169 287 Y CA -0.950 57.233 58.100 0.138 0.000 1.285 287 Y CB -0.981 37.546 38.460 0.112 0.000 1.078 287 Y HN 0.419 nan 8.280 nan 0.000 0.523 288 Y N 1.203 121.610 120.300 0.178 0.000 2.114 288 Y HA -0.252 4.241 4.550 -0.094 0.000 0.284 288 Y C 2.411 178.229 175.900 -0.136 0.000 1.143 288 Y CA 1.941 60.055 58.100 0.024 0.000 1.135 288 Y CB -0.513 37.878 38.460 -0.115 0.000 0.980 288 Y HN 0.332 nan 8.280 nan 0.000 0.499 289 E N 0.242 120.471 120.200 0.049 0.000 2.150 289 E HA -0.164 4.130 4.350 -0.094 0.000 0.193 289 E C 1.225 177.733 176.600 -0.153 0.000 0.985 289 E CA 1.251 57.587 56.400 -0.107 0.000 0.814 289 E CB -0.453 29.264 29.700 0.027 0.000 0.752 289 E HN 0.353 nan 8.360 nan 0.000 0.466 290 K N 0.601 120.990 120.400 -0.019 0.000 2.569 290 K HA 0.003 4.266 4.320 -0.094 0.000 0.193 290 K C -0.465 176.159 176.600 0.040 0.000 1.026 290 K CA 0.187 56.469 56.287 -0.007 0.000 1.093 290 K CB -0.288 32.162 32.500 -0.085 0.000 0.849 290 K HN 0.257 nan 8.250 nan 0.000 0.509 291 H N -0.525 118.585 119.070 0.067 0.000 2.592 291 H HA -0.139 4.361 4.556 -0.094 0.000 0.323 291 H C -0.975 174.368 175.328 0.024 0.000 1.117 291 H CA 0.523 56.610 56.048 0.065 0.000 1.120 291 H CB -1.781 27.994 29.762 0.023 0.000 1.561 291 H HN -0.046 nan 8.280 nan 0.000 0.409 292 V N 0.191 120.172 119.914 0.111 0.000 2.509 292 V HA 0.380 4.443 4.120 -0.094 0.000 0.289 292 V C 0.841 176.926 176.094 -0.015 0.000 1.026 292 V CA 0.193 62.489 62.300 -0.006 0.000 0.872 292 V CB 1.694 33.467 31.823 -0.084 0.000 1.017 292 V HN 0.528 nan 8.190 nan 0.000 0.436 293 A N 5.136 127.713 122.820 -0.405 0.000 1.935 293 A HA 0.527 4.791 4.320 -0.094 0.000 0.214 293 A C 0.503 178.023 177.584 -0.107 0.000 1.178 293 A CA 1.391 52.993 52.037 -0.725 0.000 0.640 293 A CB 0.122 18.514 19.000 -1.014 0.000 0.825 293 A HN 1.188 nan 8.150 nan 0.000 0.447 294 F N -4.313 115.583 119.950 -0.089 0.000 2.926 294 F HA 0.693 5.163 4.527 -0.094 0.000 0.321 294 F C -1.486 174.322 175.800 0.014 0.000 1.168 294 F CA -1.716 56.273 58.000 -0.019 0.000 0.890 294 F CB 0.606 39.530 39.000 -0.128 0.000 1.357 294 F HN -0.125 nan 8.300 nan 0.000 0.468 295 L N 1.553 123.009 121.223 0.389 0.000 2.342 295 L HA 0.589 4.873 4.340 -0.094 0.000 0.271 295 L C -0.866 176.211 176.870 0.346 0.000 1.008 295 L CA -1.009 53.992 54.840 0.267 0.000 0.818 295 L CB 2.337 44.552 42.059 0.261 0.000 1.296 295 L HN 0.606 nan 8.230 nan 0.000 0.427 296 K N 1.532 122.095 120.400 0.273 0.000 2.211 296 K HA 0.442 4.706 4.320 -0.094 0.000 0.275 296 K C -0.523 176.242 176.600 0.275 0.000 1.024 296 K CA -0.257 56.181 56.287 0.252 0.000 0.887 296 K CB 1.678 34.303 32.500 0.207 0.000 1.084 296 K HN 0.594 nan 8.250 nan 0.000 0.463 297 S N 1.436 117.326 115.700 0.317 0.000 2.568 297 S HA 0.379 4.792 4.470 -0.094 0.000 0.293 297 S C -0.932 173.890 174.600 0.370 0.000 1.089 297 S CA -1.068 57.363 58.200 0.386 0.000 0.945 297 S CB 1.283 64.851 63.200 0.613 0.000 1.077 297 S HN 0.599 nan 8.310 nan 0.000 0.485 298 E N 1.304 121.654 120.200 0.251 0.000 2.156 298 E HA 0.321 4.614 4.350 -0.094 0.000 0.279 298 E C -0.610 176.007 176.600 0.028 0.000 0.965 298 E CA -0.941 55.581 56.400 0.203 0.000 0.789 298 E CB 1.096 30.864 29.700 0.113 0.000 1.098 298 E HN 0.617 nan 8.360 nan 0.000 0.397 299 K N 6.524 126.823 120.400 -0.168 0.000 2.111 299 K HA 0.110 4.374 4.320 -0.094 0.000 0.249 299 K C 0.158 176.532 176.600 -0.376 0.000 1.157 299 K CA -0.299 55.630 56.287 -0.596 0.000 1.048 299 K CB -0.227 31.626 32.500 -1.080 0.000 1.498 299 K HN 0.685 nan 8.250 nan 0.000 0.344 300 I N -0.617 119.783 120.570 -0.285 0.000 3.078 300 I HA 0.443 4.557 4.170 -0.094 0.000 0.318 300 I C -0.539 175.452 176.117 -0.210 0.000 1.016 300 I CA -1.143 60.043 61.300 -0.190 0.000 1.130 300 I CB 1.192 39.117 38.000 -0.124 0.000 1.397 300 I HN 0.328 nan 8.210 nan 0.000 0.570 301 R N 3.222 123.629 120.500 -0.156 0.000 2.371 301 R HA 0.578 4.862 4.340 -0.094 0.000 0.312 301 R C -1.072 175.139 176.300 -0.148 0.000 0.980 301 R CA -0.564 55.444 56.100 -0.154 0.000 0.867 301 R CB 1.266 31.492 30.300 -0.124 0.000 1.163 301 R HN 0.727 nan 8.270 nan 0.000 0.492 302 V N 0.497 120.304 119.914 -0.179 0.000 2.966 302 V HA 0.650 4.714 4.120 -0.094 0.000 0.317 302 V C -0.166 175.772 176.094 -0.259 0.000 1.070 302 V CA -0.643 61.545 62.300 -0.187 0.000 1.008 302 V CB 1.940 33.658 31.823 -0.176 0.000 1.070 302 V HN 0.606 nan 8.190 nan 0.000 0.457 303 T N 2.333 116.747 114.554 -0.233 0.000 2.767 303 T HA 0.577 4.870 4.350 -0.094 0.000 0.284 303 T C -0.311 174.191 174.700 -0.330 0.000 0.973 303 T CA -0.224 61.708 62.100 -0.280 0.000 0.996 303 T CB 1.159 69.927 68.868 -0.167 0.000 0.927 303 T HN 0.683 nan 8.240 nan 0.000 0.456 304 V N 7.096 126.676 119.914 -0.556 0.000 2.370 304 V HA 0.318 4.382 4.120 -0.094 0.000 0.279 304 V C -2.115 173.868 176.094 -0.184 0.000 1.029 304 V CA -2.280 59.727 62.300 -0.488 0.000 0.870 304 V CB 0.934 32.152 31.823 -1.008 0.000 0.984 304 V HN 0.683 nan 8.190 nan 0.000 0.451 305 P HA 0.162 nan 4.420 nan 0.000 0.268 305 P C -0.109 177.373 177.300 0.304 0.000 1.208 305 P CA 0.056 63.224 63.100 0.113 0.000 0.777 305 P CB 0.505 32.270 31.700 0.107 0.000 0.875 306 A N 2.173 125.138 122.820 0.242 0.000 2.406 306 A HA 0.332 4.595 4.320 -0.094 0.000 0.243 306 A C -0.520 177.176 177.584 0.186 0.000 1.082 306 A CA 0.292 52.487 52.037 0.263 0.000 0.786 306 A CB -0.480 18.614 19.000 0.157 0.000 1.029 306 A HN 0.453 nan 8.150 nan 0.000 0.495 307 L N 2.089 123.340 121.223 0.047 0.000 2.366 307 L HA 0.453 4.737 4.340 -0.094 0.000 0.266 307 L C -0.405 176.472 176.870 0.011 0.000 1.010 307 L CA 0.410 55.262 54.840 0.021 0.000 0.879 307 L CB 0.510 42.531 42.059 -0.063 0.000 1.228 307 L HN 0.625 nan 8.230 nan 0.000 0.439 308 L N 2.025 123.263 121.223 0.025 0.000 2.332 308 L HA 0.557 4.841 4.340 -0.094 0.000 0.269 308 L C 1.564 178.411 176.870 -0.038 0.000 1.016 308 L CA -0.733 54.105 54.840 -0.004 0.000 0.809 308 L CB 1.746 43.812 42.059 0.011 0.000 1.280 308 L HN 0.482 nan 8.230 nan 0.000 0.447 309 R N 0.675 121.137 120.500 -0.063 0.000 2.062 309 R HA 0.113 4.397 4.340 -0.094 0.000 0.231 309 R C -0.126 176.138 176.300 -0.060 0.000 1.136 309 R CA 1.102 57.147 56.100 -0.092 0.000 0.948 309 R CB 0.148 30.392 30.300 -0.095 0.000 0.845 309 R HN 0.453 nan 8.270 nan 0.000 0.430 310 L N 0.349 121.550 121.223 -0.037 0.000 2.362 310 L HA 0.319 4.602 4.340 -0.094 0.000 0.271 310 L C 0.037 176.902 176.870 -0.008 0.000 1.002 310 L CA -1.069 53.757 54.840 -0.023 0.000 0.818 310 L CB 1.893 43.939 42.059 -0.023 0.000 1.298 310 L HN 0.105 nan 8.230 nan 0.000 0.420 311 T N -0.657 113.896 114.554 -0.002 0.000 2.918 311 T HA 0.554 4.847 4.350 -0.094 0.000 0.302 311 T C -1.908 172.795 174.700 0.006 0.000 1.045 311 T CA -0.835 61.270 62.100 0.007 0.000 1.114 311 T CB 0.773 69.647 68.868 0.010 0.000 0.965 311 T HN 0.422 nan 8.240 nan 0.000 0.540 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.105 63.100 0.009 0.000 0.800 312 P CB 0.000 31.708 31.700 0.013 0.000 0.726