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 3f10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFDMIEEKK DSVIVRNVEN FELKDIFDCG QCFRWHRQEN GNYIGIAFEK DATA SEQUENCE VVEVQKIGED VVIYNINEEE FKNVWSEYFD LYRDYGEIKK ELSRDPLLKK DATA SEQUENCE SVDFGEGIRI LRQDPFEILL SFIISANNRI PMIKKCINNI SEKAGKKLEY DATA SEQUENCE KGKIYYAFPT VDKLHEFTEK DFEECTAGFR AKYLKDTVDR IYNGELNLEY DATA SEQUENCE IKSLNDNECH EELKKFMGVG PQVADCIMLF SMQKYSAFPV DTWVKKAMMS DATA SEQUENCE LYVAPDVSLK KIRDFGREKF GSLSGFAQQY LFYYARENNI QL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.438 32.600 -0.270 0.000 1.302 2 D N 2.011 122.461 120.400 0.083 0.000 2.706 2 D HA 0.472 5.114 4.640 0.004 0.000 0.236 2 D C -1.287 175.142 176.300 0.215 0.000 1.231 2 D CA 0.720 54.800 54.000 0.132 0.000 0.828 2 D CB -0.281 40.628 40.800 0.182 0.000 1.015 2 D HN 0.446 nan 8.370 nan 0.000 0.484 3 F N -2.671 117.281 119.950 0.004 0.000 2.703 3 F HA 0.378 4.906 4.527 0.002 0.000 0.308 3 F C 0.059 175.859 175.800 -0.001 0.000 1.126 3 F CA -0.950 57.038 58.000 -0.021 0.000 0.959 3 F CB 0.966 39.946 39.000 -0.032 0.000 1.297 3 F HN -0.380 nan 8.300 nan 0.000 0.441 4 D N 1.642 122.076 120.400 0.058 0.000 2.144 4 D HA 0.141 4.784 4.640 0.004 0.000 0.207 4 D C 0.352 176.654 176.300 0.003 0.000 0.970 4 D CA 2.204 56.177 54.000 -0.045 0.000 0.853 4 D CB 0.172 40.974 40.800 0.003 0.000 1.007 4 D HN 0.601 nan 8.370 nan 0.000 0.469 5 M N -0.923 118.819 119.600 0.237 0.000 3.084 5 M HA 0.389 4.871 4.480 0.004 0.000 0.273 5 M C -1.059 175.358 176.300 0.196 0.000 1.242 5 M CA -1.047 54.410 55.300 0.262 0.000 0.819 5 M CB 1.941 34.598 32.600 0.096 0.000 1.625 5 M HN -0.103 nan 8.290 nan 0.000 0.493 6 I N -2.108 118.489 120.570 0.046 0.000 3.170 6 I HA 0.943 5.115 4.170 0.004 0.000 0.312 6 I C -1.289 174.740 176.117 -0.147 0.000 1.085 6 I CA -0.594 60.582 61.300 -0.208 0.000 0.999 6 I CB 2.362 40.035 38.000 -0.545 0.000 1.233 6 I HN 0.919 nan 8.210 nan 0.000 0.467 7 E N 1.906 121.988 120.200 -0.198 0.000 2.294 7 E HA 0.211 4.564 4.350 0.004 0.000 0.272 7 E C -1.472 175.044 176.600 -0.141 0.000 0.896 7 E CA -0.555 55.768 56.400 -0.127 0.000 0.802 7 E CB 1.817 31.457 29.700 -0.100 0.000 1.267 7 E HN 0.726 nan 8.360 nan 0.000 0.406 8 E N 4.149 124.292 120.200 -0.095 0.000 2.316 8 E HA 0.123 4.475 4.350 0.004 0.000 0.275 8 E C -0.592 175.976 176.600 -0.053 0.000 1.029 8 E CA -0.215 56.141 56.400 -0.073 0.000 0.871 8 E CB 0.636 30.318 29.700 -0.029 0.000 1.022 8 E HN 0.246 nan 8.360 nan 0.000 0.418 9 K N 2.865 123.234 120.400 -0.052 0.000 2.312 9 K HA 0.207 4.529 4.320 0.004 0.000 0.236 9 K C 0.760 177.360 176.600 0.000 0.000 1.079 9 K CA -0.838 55.432 56.287 -0.029 0.000 0.900 9 K CB 0.558 33.033 32.500 -0.042 0.000 1.297 9 K HN 0.285 nan 8.250 nan 0.000 0.498 10 K N 1.605 122.014 120.400 0.016 0.000 1.980 10 K HA -0.192 4.130 4.320 0.004 0.000 0.223 10 K C 0.290 176.918 176.600 0.047 0.000 1.052 10 K CA 2.481 58.787 56.287 0.032 0.000 0.974 10 K CB -0.501 32.022 32.500 0.038 0.000 0.734 10 K HN 0.764 nan 8.250 nan 0.000 0.447 11 D N -0.240 120.205 120.400 0.074 0.000 3.008 11 D HA 0.210 4.853 4.640 0.004 0.000 0.312 11 D C -0.494 175.883 176.300 0.129 0.000 1.361 11 D CA -0.486 53.577 54.000 0.106 0.000 0.858 11 D CB -0.006 40.872 40.800 0.129 0.000 1.098 11 D HN 0.205 nan 8.370 nan 0.000 0.482 12 S N -1.930 113.794 115.700 0.040 0.000 2.663 12 S HA 0.575 5.048 4.470 0.004 0.000 0.264 12 S C -1.612 172.919 174.600 -0.115 0.000 1.112 12 S CA -0.923 57.245 58.200 -0.054 0.000 0.823 12 S CB 1.279 64.372 63.200 -0.179 0.000 1.111 12 S HN 0.077 nan 8.310 nan 0.000 0.476 13 V N 1.103 120.897 119.914 -0.199 0.000 2.638 13 V HA 0.559 4.681 4.120 0.004 0.000 0.306 13 V C -0.957 174.937 176.094 -0.333 0.000 1.052 13 V CA -0.599 61.553 62.300 -0.246 0.000 0.885 13 V CB 1.625 33.297 31.823 -0.252 0.000 0.999 13 V HN 0.847 nan 8.190 nan 0.000 0.424 14 I N 4.594 124.969 120.570 -0.325 0.000 2.354 14 I HA 0.455 4.628 4.170 0.004 0.000 0.292 14 I C -0.534 175.360 176.117 -0.372 0.000 0.989 14 I CA -0.824 60.284 61.300 -0.320 0.000 1.188 14 I CB 1.967 39.830 38.000 -0.228 0.000 1.342 14 I HN 0.262 nan 8.210 nan 0.000 0.457 15 V N 6.756 126.430 119.914 -0.399 0.000 2.350 15 V HA 0.389 4.511 4.120 0.004 0.000 0.276 15 V C 0.275 176.226 176.094 -0.238 0.000 1.028 15 V CA -0.852 61.199 62.300 -0.415 0.000 0.860 15 V CB 1.049 32.554 31.823 -0.529 0.000 0.990 15 V HN 0.594 nan 8.190 nan 0.000 0.453 16 R N 3.877 124.316 120.500 -0.102 0.000 2.410 16 R HA 0.299 4.641 4.340 0.004 0.000 0.288 16 R C 0.368 176.671 176.300 0.006 0.000 1.051 16 R CA -0.437 55.635 56.100 -0.047 0.000 1.021 16 R CB 0.182 30.473 30.300 -0.015 0.000 1.032 16 R HN 0.786 nan 8.270 nan 0.000 0.481 17 N N -0.163 118.518 118.700 -0.032 0.000 2.688 17 N HA -0.187 4.556 4.740 0.004 0.000 0.258 17 N C -0.238 175.274 175.510 0.003 0.000 1.016 17 N CA 0.547 53.587 53.050 -0.017 0.000 0.747 17 N CB -0.935 37.551 38.487 -0.001 0.000 0.895 17 N HN 0.394 nan 8.380 nan 0.000 0.543 18 V N -0.039 119.842 119.914 -0.056 0.000 2.811 18 V HA 0.114 4.236 4.120 0.004 0.000 0.302 18 V C 0.776 176.866 176.094 -0.007 0.000 1.063 18 V CA 0.081 62.352 62.300 -0.048 0.000 1.088 18 V CB 1.033 32.677 31.823 -0.298 0.000 0.982 18 V HN 0.277 nan 8.190 nan 0.000 0.485 19 E N 4.355 124.588 120.200 0.056 0.000 2.256 19 E HA 0.429 4.781 4.350 0.004 0.000 0.267 19 E C -0.676 175.971 176.600 0.079 0.000 0.892 19 E CA -0.780 55.653 56.400 0.055 0.000 0.775 19 E CB 1.100 30.830 29.700 0.051 0.000 1.207 19 E HN 0.826 nan 8.360 nan 0.000 0.420 20 N N 1.987 120.717 118.700 0.048 0.000 2.608 20 N HA -0.244 4.498 4.740 0.004 0.000 0.273 20 N C -1.325 174.173 175.510 -0.020 0.000 1.133 20 N CA 1.056 54.108 53.050 0.004 0.000 0.726 20 N CB -1.018 37.476 38.487 0.013 0.000 0.890 20 N HN 0.507 nan 8.380 nan 0.000 0.548 21 F N 0.503 120.343 119.950 -0.184 0.000 3.055 21 F HA 0.224 4.752 4.527 0.003 0.000 0.358 21 F C -1.207 174.454 175.800 -0.232 0.000 1.262 21 F CA -0.621 57.229 58.000 -0.250 0.000 1.172 21 F CB 1.090 39.951 39.000 -0.231 0.000 1.503 21 F HN -0.127 nan 8.300 nan 0.000 0.621 22 E N 6.506 126.603 120.200 -0.172 0.000 2.256 22 E HA 0.320 4.672 4.350 0.004 0.000 0.268 22 E C 0.441 176.845 176.600 -0.327 0.000 0.877 22 E CA -0.559 55.770 56.400 -0.119 0.000 0.757 22 E CB 2.456 32.082 29.700 -0.123 0.000 1.183 22 E HN 0.716 nan 8.360 nan 0.000 0.418 23 L N 1.504 122.613 121.223 -0.191 0.000 2.012 23 L HA -0.194 4.149 4.340 0.004 0.000 0.210 23 L C 2.393 178.960 176.870 -0.506 0.000 1.073 23 L CA 1.469 56.100 54.840 -0.348 0.000 0.748 23 L CB -0.331 41.752 42.059 0.040 0.000 0.891 23 L HN 0.461 nan 8.230 nan 0.000 0.431 24 K N 0.149 120.426 120.400 -0.206 0.000 2.057 24 K HA -0.181 4.141 4.320 0.004 0.000 0.206 24 K C 1.684 178.136 176.600 -0.247 0.000 1.050 24 K CA 1.668 57.899 56.287 -0.094 0.000 0.935 24 K CB 0.040 32.597 32.500 0.095 0.000 0.715 24 K HN 0.221 nan 8.250 nan 0.000 0.439 25 D N 0.835 121.030 120.400 -0.342 0.000 2.097 25 D HA -0.165 4.477 4.640 0.004 0.000 0.195 25 D C 1.899 177.758 176.300 -0.736 0.000 0.989 25 D CA 1.227 54.877 54.000 -0.585 0.000 0.827 25 D CB -0.137 40.417 40.800 -0.410 0.000 0.966 25 D HN 0.290 nan 8.370 nan 0.000 0.456 26 I N -0.224 119.854 120.570 -0.820 0.000 2.163 26 I HA -0.226 3.946 4.170 0.004 0.000 0.240 26 I C 1.829 177.413 176.117 -0.888 0.000 1.081 26 I CA 0.883 61.584 61.300 -0.999 0.000 1.353 26 I CB -0.179 36.944 38.000 -1.462 0.000 1.054 26 I HN -0.103 nan 8.210 nan 0.000 0.407 27 F N 0.214 119.808 119.950 -0.594 0.000 2.512 27 F HA -0.051 4.479 4.527 0.003 0.000 0.296 27 F C 1.492 177.145 175.800 -0.244 0.000 1.110 27 F CA 0.642 58.355 58.000 -0.477 0.000 1.446 27 F CB -0.407 38.217 39.000 -0.627 0.000 1.092 27 F HN 0.078 nan 8.300 nan 0.000 0.554 28 D N -1.076 119.276 120.400 -0.080 0.000 2.440 28 D HA 0.081 4.724 4.640 0.004 0.000 0.216 28 D C 1.681 177.980 176.300 -0.003 0.000 1.150 28 D CA 0.327 54.357 54.000 0.050 0.000 0.832 28 D CB -0.277 40.641 40.800 0.198 0.000 0.992 28 D HN 0.354 nan 8.370 nan 0.000 0.502 29 C N -1.106 118.026 119.300 -0.280 0.000 2.576 29 C HA 0.552 5.014 4.460 0.004 0.000 0.267 29 C C 1.818 176.844 174.990 0.060 0.000 1.364 29 C CA 0.351 59.196 59.018 -0.289 0.000 1.723 29 C CB -0.731 26.638 27.740 -0.618 0.000 1.778 29 C HN 0.388 nan 8.230 nan 0.000 0.572 30 G N 1.077 109.863 108.800 -0.023 0.000 2.238 30 G HA2 -0.287 3.675 3.960 0.004 0.000 0.217 30 G HA3 -0.287 3.675 3.960 0.004 0.000 0.217 30 G C 0.944 175.636 174.900 -0.347 0.000 0.996 30 G CA 0.468 45.542 45.100 -0.043 0.000 0.632 30 G HN 0.748 nan 8.290 nan 0.000 0.503 31 Q N 0.223 119.671 119.800 -0.587 0.000 2.378 31 Q HA 0.224 4.566 4.340 0.004 0.000 0.205 31 Q C 1.350 176.905 176.000 -0.741 0.000 0.954 31 Q CA 1.189 56.321 55.803 -1.120 0.000 0.901 31 Q CB -0.067 27.834 28.738 -1.394 0.000 0.981 31 Q HN 1.202 nan 8.270 nan 0.000 0.483 32 C N -2.804 116.137 119.300 -0.599 0.000 2.994 32 C HA 0.736 5.198 4.460 0.004 0.000 0.304 32 C C 0.048 174.704 174.990 -0.556 0.000 1.273 32 C CA -0.995 57.770 59.018 -0.421 0.000 1.537 32 C CB 0.764 28.498 27.740 -0.010 0.000 2.001 32 C HN 0.288 nan 8.230 nan 0.000 0.471 33 F N -0.863 119.144 119.950 0.096 0.000 2.789 33 F HA 0.369 4.898 4.527 0.003 0.000 0.320 33 F C 2.026 177.890 175.800 0.106 0.000 1.079 33 F CA -0.264 57.778 58.000 0.070 0.000 1.205 33 F CB 0.099 39.070 39.000 -0.049 0.000 1.046 33 F HN 0.490 nan 8.300 nan 0.000 0.586 34 R N -0.640 120.015 120.500 0.258 0.000 2.702 34 R HA 0.138 4.480 4.340 0.004 0.000 0.314 34 R C -1.283 174.966 176.300 -0.085 0.000 1.152 34 R CA -0.090 56.064 56.100 0.090 0.000 1.097 34 R CB -0.215 30.083 30.300 -0.004 0.000 1.343 34 R HN 0.094 nan 8.270 nan 0.000 0.575 35 W N 0.149 121.495 121.300 0.077 0.000 2.471 35 W HA 0.234 4.896 4.660 0.003 0.000 0.318 35 W C -0.010 176.616 176.519 0.178 0.000 1.034 35 W CA -0.682 56.662 57.345 -0.001 0.000 1.224 35 W CB 1.082 30.380 29.460 -0.269 0.000 1.335 35 W HN 0.056 nan 8.180 nan 0.000 0.452 36 H N 2.513 121.685 119.070 0.170 0.000 2.489 36 H HA 0.449 5.007 4.556 0.004 0.000 0.343 36 H C -0.303 174.917 175.328 -0.180 0.000 1.086 36 H CA -1.171 54.918 56.048 0.068 0.000 1.198 36 H CB 1.198 30.986 29.762 0.044 0.000 1.490 36 H HN 0.424 nan 8.280 nan 0.000 0.504 37 R N 3.642 123.578 120.500 -0.940 0.000 2.442 37 R HA 0.126 4.469 4.340 0.004 0.000 0.291 37 R C -0.562 175.286 176.300 -0.754 0.000 1.069 37 R CA -0.443 54.924 56.100 -1.221 0.000 1.022 37 R CB 0.370 30.080 30.300 -0.984 0.000 0.976 37 R HN 0.633 nan 8.270 nan 0.000 0.443 38 Q N 2.266 121.794 119.800 -0.453 0.000 2.193 38 Q HA 0.011 4.353 4.340 0.004 0.000 0.246 38 Q C 0.516 176.425 176.000 -0.153 0.000 0.959 38 Q CA -0.355 55.322 55.803 -0.211 0.000 0.904 38 Q CB 1.442 30.130 28.738 -0.084 0.000 1.238 38 Q HN 0.658 nan 8.270 nan 0.000 0.469 39 E N 1.760 121.911 120.200 -0.082 0.000 2.114 39 E HA -0.239 4.114 4.350 0.004 0.000 0.199 39 E C 0.999 177.577 176.600 -0.036 0.000 1.008 39 E CA 2.157 58.527 56.400 -0.051 0.000 0.810 39 E CB -0.105 29.580 29.700 -0.025 0.000 0.739 39 E HN 0.750 nan 8.360 nan 0.000 0.456 40 N N -1.925 116.759 118.700 -0.026 0.000 2.434 40 N HA 0.044 4.786 4.740 0.004 0.000 0.196 40 N C 1.152 176.671 175.510 0.015 0.000 1.183 40 N CA 0.485 53.533 53.050 -0.003 0.000 0.849 40 N CB 0.521 39.011 38.487 0.005 0.000 0.992 40 N HN 0.258 nan 8.380 nan 0.000 0.460 41 G N 0.270 109.067 108.800 -0.006 0.000 2.258 41 G HA2 -0.284 3.679 3.960 0.004 0.000 0.233 41 G HA3 -0.284 3.679 3.960 0.004 0.000 0.233 41 G C -0.012 174.950 174.900 0.103 0.000 1.006 41 G CA -0.158 44.967 45.100 0.041 0.000 0.620 41 G HN 0.410 nan 8.290 nan 0.000 0.511 42 N N -0.026 118.730 118.700 0.093 0.000 2.288 42 N HA 0.564 5.306 4.740 0.004 0.000 0.237 42 N C -0.618 174.974 175.510 0.137 0.000 1.311 42 N CA 0.323 53.492 53.050 0.198 0.000 0.909 42 N CB 0.146 38.735 38.487 0.171 0.000 1.167 42 N HN 0.282 nan 8.380 nan 0.000 0.476 43 Y N -0.429 119.958 120.300 0.146 0.000 2.425 43 Y HA 0.534 5.087 4.550 0.005 0.000 0.344 43 Y C -0.175 175.804 175.900 0.131 0.000 0.969 43 Y CA -0.581 57.578 58.100 0.098 0.000 1.052 43 Y CB 1.340 39.778 38.460 -0.037 0.000 1.215 43 Y HN 0.238 nan 8.280 nan 0.000 0.451 44 I N 2.565 123.220 120.570 0.141 0.000 2.433 44 I HA 0.753 4.926 4.170 0.004 0.000 0.292 44 I C 0.198 176.063 176.117 -0.419 0.000 1.001 44 I CA -0.527 60.712 61.300 -0.102 0.000 1.119 44 I CB 1.953 39.911 38.000 -0.070 0.000 1.289 44 I HN 0.751 nan 8.210 nan 0.000 0.438 45 G N 5.648 113.792 108.800 -1.093 0.000 2.672 45 G HA2 0.782 4.744 3.960 0.004 0.000 0.292 45 G HA3 0.782 4.744 3.960 0.004 0.000 0.292 45 G C -1.580 172.610 174.900 -1.183 0.000 1.375 45 G CA -0.465 43.623 45.100 -1.686 0.000 0.890 45 G HN 0.316 nan 8.290 nan 0.000 0.476 46 I N 0.806 120.885 120.570 -0.819 0.000 2.410 46 I HA 0.720 4.892 4.170 0.004 0.000 0.286 46 I C 0.233 176.198 176.117 -0.253 0.000 1.009 46 I CA -0.646 60.398 61.300 -0.427 0.000 1.111 46 I CB 1.830 39.702 38.000 -0.215 0.000 1.262 46 I HN 0.763 nan 8.210 nan 0.000 0.443 47 A N 4.380 127.142 122.820 -0.098 0.000 2.547 47 A HA 0.783 5.105 4.320 0.004 0.000 0.297 47 A C -0.631 177.027 177.584 0.123 0.000 1.056 47 A CA -0.586 51.428 52.037 -0.038 0.000 0.688 47 A CB 0.536 19.551 19.000 0.025 0.000 1.282 47 A HN 0.538 nan 8.150 nan 0.000 0.400 48 F N 0.642 120.633 119.950 0.069 0.000 3.027 48 F HA -0.201 4.327 4.527 0.003 0.000 0.276 48 F C 0.870 176.719 175.800 0.081 0.000 0.967 48 F CA 1.628 59.650 58.000 0.037 0.000 0.929 48 F CB -1.926 37.002 39.000 -0.119 0.000 0.873 48 F HN 0.901 nan 8.300 nan 0.000 0.787 49 E N -1.457 118.857 120.200 0.190 0.000 2.360 49 E HA -0.283 4.069 4.350 0.004 0.000 0.238 49 E C 0.355 177.042 176.600 0.145 0.000 1.186 49 E CA 1.253 57.747 56.400 0.157 0.000 0.719 49 E CB -0.579 29.216 29.700 0.158 0.000 1.236 49 E HN 0.651 nan 8.360 nan 0.000 0.386 50 K N -0.113 120.367 120.400 0.134 0.000 2.546 50 K HA 0.468 4.791 4.320 0.004 0.000 0.264 50 K C -1.057 175.486 176.600 -0.096 0.000 0.937 50 K CA -0.696 55.645 56.287 0.091 0.000 0.833 50 K CB 2.258 34.927 32.500 0.281 0.000 1.378 50 K HN -0.044 nan 8.250 nan 0.000 0.432 51 V N 2.960 122.728 119.914 -0.244 0.000 2.472 51 V HA 0.517 4.639 4.120 0.004 0.000 0.290 51 V C -0.494 175.214 176.094 -0.644 0.000 1.037 51 V CA -0.707 61.274 62.300 -0.533 0.000 0.908 51 V CB 1.525 32.953 31.823 -0.657 0.000 0.985 51 V HN 0.463 nan 8.190 nan 0.000 0.454 52 V N 3.801 123.276 119.914 -0.731 0.000 2.841 52 V HA 0.524 4.647 4.120 0.004 0.000 0.310 52 V C -0.533 175.309 176.094 -0.419 0.000 1.090 52 V CA -0.678 61.260 62.300 -0.603 0.000 0.930 52 V CB 2.157 33.610 31.823 -0.618 0.000 1.014 52 V HN 0.977 nan 8.190 nan 0.000 0.425 53 E N 2.566 122.657 120.200 -0.182 0.000 2.210 53 E HA 0.732 5.084 4.350 0.004 0.000 0.266 53 E C -1.901 174.881 176.600 0.305 0.000 0.883 53 E CA -0.454 56.007 56.400 0.103 0.000 0.761 53 E CB 2.202 31.994 29.700 0.153 0.000 1.156 53 E HN 0.452 nan 8.360 nan 0.000 0.412 54 V N 4.230 124.371 119.914 0.378 0.000 2.604 54 V HA 0.418 4.541 4.120 0.004 0.000 0.305 54 V C -0.550 175.726 176.094 0.303 0.000 1.043 54 V CA -0.680 61.805 62.300 0.309 0.000 0.888 54 V CB 1.672 33.724 31.823 0.381 0.000 0.995 54 V HN 0.742 nan 8.190 nan 0.000 0.429 55 Q N 3.263 123.169 119.800 0.177 0.000 2.359 55 Q HA 0.545 4.887 4.340 0.004 0.000 0.274 55 Q C -1.401 174.620 176.000 0.036 0.000 1.074 55 Q CA -0.841 55.061 55.803 0.165 0.000 0.810 55 Q CB 2.620 31.500 28.738 0.237 0.000 1.342 55 Q HN 0.719 nan 8.270 nan 0.000 0.427 56 K N 4.455 124.885 120.400 0.050 0.000 2.274 56 K HA 0.529 4.851 4.320 0.004 0.000 0.262 56 K C -1.251 175.342 176.600 -0.012 0.000 0.961 56 K CA -0.462 55.809 56.287 -0.026 0.000 0.833 56 K CB 0.917 33.415 32.500 -0.003 0.000 1.102 56 K HN 0.600 nan 8.250 nan 0.000 0.436 57 I N 4.811 125.353 120.570 -0.048 0.000 2.448 57 I HA 0.287 4.460 4.170 0.004 0.000 0.281 57 I C 0.715 176.805 176.117 -0.044 0.000 1.027 57 I CA -0.520 60.763 61.300 -0.029 0.000 1.111 57 I CB 1.279 39.264 38.000 -0.026 0.000 1.236 57 I HN 1.041 nan 8.210 nan 0.000 0.452 58 G N 5.697 114.479 108.800 -0.030 0.000 2.565 58 G HA2 -0.249 3.714 3.960 0.004 0.000 0.295 58 G HA3 -0.249 3.714 3.960 0.004 0.000 0.295 58 G C 0.529 175.401 174.900 -0.047 0.000 1.165 58 G CA 0.065 45.145 45.100 -0.032 0.000 0.977 58 G HN 0.579 nan 8.290 nan 0.000 0.546 59 E N 2.196 122.362 120.200 -0.057 0.000 2.501 59 E HA 0.242 4.594 4.350 0.004 0.000 0.200 59 E C -0.193 176.341 176.600 -0.111 0.000 1.016 59 E CA 0.231 56.590 56.400 -0.069 0.000 0.921 59 E CB 0.428 30.099 29.700 -0.047 0.000 1.034 59 E HN 0.511 nan 8.360 nan 0.000 0.468 60 D N 0.117 120.440 120.400 -0.128 0.000 2.299 60 D HA 0.378 5.021 4.640 0.004 0.000 0.243 60 D C -0.271 175.882 176.300 -0.246 0.000 0.982 60 D CA -0.716 53.177 54.000 -0.179 0.000 0.924 60 D CB 2.680 43.394 40.800 -0.143 0.000 1.238 60 D HN -0.286 nan 8.370 nan 0.000 0.484 61 V N 1.094 120.801 119.914 -0.344 0.000 2.604 61 V HA 0.370 4.492 4.120 0.004 0.000 0.305 61 V C -0.238 175.638 176.094 -0.363 0.000 1.043 61 V CA -0.788 61.263 62.300 -0.415 0.000 0.888 61 V CB 2.158 33.530 31.823 -0.752 0.000 0.995 61 V HN 0.278 nan 8.190 nan 0.000 0.429 62 V N 5.970 125.694 119.914 -0.317 0.000 2.417 62 V HA 0.517 4.640 4.120 0.004 0.000 0.291 62 V C -0.235 175.600 176.094 -0.431 0.000 1.024 62 V CA -0.391 61.653 62.300 -0.426 0.000 0.861 62 V CB 1.714 33.216 31.823 -0.534 0.000 0.985 62 V HN 0.680 nan 8.190 nan 0.000 0.436 63 I N 5.515 125.839 120.570 -0.410 0.000 2.371 63 I HA 0.382 4.555 4.170 0.004 0.000 0.282 63 I C -0.722 175.233 176.117 -0.269 0.000 1.031 63 I CA -0.485 60.668 61.300 -0.245 0.000 1.180 63 I CB 0.594 38.520 38.000 -0.123 0.000 1.336 63 I HN 0.495 nan 8.210 nan 0.000 0.467 64 Y N 4.370 124.635 120.300 -0.057 0.000 2.326 64 Y HA 0.130 4.682 4.550 0.004 0.000 0.333 64 Y C 1.352 177.185 175.900 -0.112 0.000 1.240 64 Y CA 0.051 58.132 58.100 -0.033 0.000 1.365 64 Y CB 0.364 38.865 38.460 0.068 0.000 1.289 64 Y HN 0.672 nan 8.280 nan 0.000 0.548 65 N N 0.064 118.848 118.700 0.141 0.000 2.882 65 N HA -0.197 4.546 4.740 0.004 0.000 0.249 65 N C -1.378 174.121 175.510 -0.018 0.000 1.079 65 N CA 1.065 54.142 53.050 0.045 0.000 0.800 65 N CB -1.358 37.065 38.487 -0.106 0.000 1.124 65 N HN 0.657 nan 8.380 nan 0.000 0.557 66 I N -3.488 117.076 120.570 -0.010 0.000 2.994 66 I HA 0.671 4.844 4.170 0.004 0.000 0.306 66 I C -0.178 175.987 176.117 0.080 0.000 1.195 66 I CA -1.092 60.232 61.300 0.040 0.000 1.001 66 I CB 1.997 39.985 38.000 -0.019 0.000 1.244 66 I HN 0.114 nan 8.210 nan 0.000 0.437 67 N N 1.253 120.035 118.700 0.136 0.000 2.592 67 N HA 0.297 5.040 4.740 0.004 0.000 0.292 67 N C 0.329 175.937 175.510 0.163 0.000 1.260 67 N CA -0.695 52.423 53.050 0.113 0.000 0.910 67 N CB 0.745 39.294 38.487 0.102 0.000 1.257 67 N HN 0.839 nan 8.380 nan 0.000 0.569 68 E N -0.916 119.357 120.200 0.121 0.000 2.110 68 E HA -0.263 4.090 4.350 0.004 0.000 0.193 68 E C 1.164 177.904 176.600 0.233 0.000 0.988 68 E CA 0.926 57.421 56.400 0.159 0.000 0.804 68 E CB 0.061 29.815 29.700 0.091 0.000 0.745 68 E HN 0.662 nan 8.360 nan 0.000 0.458 69 E N 1.068 121.372 120.200 0.173 0.000 2.077 69 E HA -0.237 4.115 4.350 0.004 0.000 0.193 69 E C 1.667 178.372 176.600 0.175 0.000 0.989 69 E CA 1.413 57.904 56.400 0.152 0.000 0.800 69 E CB -0.005 29.760 29.700 0.107 0.000 0.746 69 E HN 0.408 nan 8.360 nan 0.000 0.452 70 E N -0.482 119.852 120.200 0.222 0.000 2.106 70 E HA -0.148 4.204 4.350 0.004 0.000 0.192 70 E C 1.990 178.809 176.600 0.364 0.000 0.984 70 E CA 0.984 57.546 56.400 0.271 0.000 0.806 70 E CB -0.336 29.600 29.700 0.393 0.000 0.750 70 E HN 0.250 nan 8.360 nan 0.000 0.458 71 F N 2.088 122.213 119.950 0.292 0.000 2.134 71 F HA -0.157 4.374 4.527 0.007 0.000 0.299 71 F C 2.236 178.165 175.800 0.214 0.000 1.097 71 F CA 1.521 59.697 58.000 0.294 0.000 1.264 71 F CB 0.101 39.199 39.000 0.164 0.000 1.001 71 F HN -0.231 nan 8.300 nan 0.000 0.479 72 K N -0.054 120.517 120.400 0.286 0.000 2.097 72 K HA -0.126 4.196 4.320 0.004 0.000 0.205 72 K C 1.522 178.159 176.600 0.061 0.000 1.050 72 K CA 1.658 58.062 56.287 0.195 0.000 0.938 72 K CB -0.067 32.580 32.500 0.245 0.000 0.718 72 K HN 0.267 nan 8.250 nan 0.000 0.442 73 N N -0.752 117.958 118.700 0.017 0.000 2.388 73 N HA -0.014 4.728 4.740 0.004 0.000 0.176 73 N C 1.231 176.631 175.510 -0.184 0.000 1.062 73 N CA 0.612 53.626 53.050 -0.060 0.000 0.895 73 N CB 0.933 39.391 38.487 -0.049 0.000 1.018 73 N HN 0.014 nan 8.380 nan 0.000 0.456 74 V N -1.342 118.404 119.914 -0.280 0.000 3.054 74 V HA 0.113 4.236 4.120 0.004 0.000 0.227 74 V C 1.354 177.075 176.094 -0.621 0.000 1.252 74 V CA 0.189 62.123 62.300 -0.609 0.000 1.279 74 V CB -0.300 30.939 31.823 -0.973 0.000 1.118 74 V HN 0.114 nan 8.190 nan 0.000 0.504 75 W N 1.590 122.852 121.300 -0.063 0.000 2.418 75 W HA -0.080 4.586 4.660 0.009 0.000 0.292 75 W C 2.854 179.361 176.519 -0.020 0.000 1.213 75 W CA 1.437 58.808 57.345 0.044 0.000 1.283 75 W CB -0.657 28.924 29.460 0.200 0.000 1.119 75 W HN 0.337 nan 8.180 nan 0.000 0.542 76 S N 0.113 115.601 115.700 -0.353 0.000 2.383 76 S HA -0.213 4.260 4.470 0.004 0.000 0.229 76 S C 1.634 176.199 174.600 -0.058 0.000 1.030 76 S CA 1.432 59.300 58.200 -0.554 0.000 1.002 76 S CB -0.429 62.240 63.200 -0.885 0.000 0.829 76 S HN 0.193 nan 8.310 nan 0.000 0.467 77 E N 0.233 120.472 120.200 0.064 0.000 2.158 77 E HA 0.002 4.355 4.350 0.004 0.000 0.191 77 E C 1.710 178.375 176.600 0.110 0.000 0.982 77 E CA 0.689 57.179 56.400 0.150 0.000 0.823 77 E CB -0.493 29.265 29.700 0.097 0.000 0.766 77 E HN 0.772 nan 8.360 nan 0.000 0.468 78 Y N 0.231 120.492 120.300 -0.065 0.000 2.165 78 Y HA -0.228 4.324 4.550 0.003 0.000 0.286 78 Y C 1.481 177.267 175.900 -0.190 0.000 1.155 78 Y CA 1.505 59.533 58.100 -0.120 0.000 1.164 78 Y CB -0.224 38.141 38.460 -0.158 0.000 0.978 78 Y HN -0.084 nan 8.280 nan 0.000 0.513 79 F N 0.526 120.587 119.950 0.184 0.000 2.732 79 F HA 0.143 4.673 4.527 0.005 0.000 0.303 79 F C 0.899 176.694 175.800 -0.008 0.000 1.110 79 F CA 0.546 58.567 58.000 0.035 0.000 1.355 79 F CB -0.532 38.579 39.000 0.185 0.000 1.081 79 F HN -0.034 nan 8.300 nan 0.000 0.565 80 D N 0.393 120.893 120.400 0.167 0.000 2.811 80 D HA -0.243 4.399 4.640 0.004 0.000 0.231 80 D C 1.081 177.521 176.300 0.233 0.000 1.157 80 D CA 0.455 54.589 54.000 0.223 0.000 0.716 80 D CB -1.169 39.798 40.800 0.278 0.000 1.077 80 D HN 0.345 nan 8.370 nan 0.000 0.428 81 L N -0.699 120.598 121.223 0.123 0.000 2.549 81 L HA -0.140 4.202 4.340 0.004 0.000 0.230 81 L C 1.446 178.316 176.870 0.000 0.000 1.162 81 L CA 0.656 55.547 54.840 0.084 0.000 0.834 81 L CB -0.310 41.763 42.059 0.023 0.000 0.947 81 L HN 0.256 nan 8.230 nan 0.000 0.452 82 Y N -1.118 119.342 120.300 0.267 0.000 2.500 82 Y HA 0.100 4.655 4.550 0.008 0.000 0.270 82 Y C 1.490 177.463 175.900 0.121 0.000 1.134 82 Y CA -0.424 57.784 58.100 0.180 0.000 1.293 82 Y CB 0.003 38.546 38.460 0.138 0.000 1.063 82 Y HN 0.021 nan 8.280 nan 0.000 0.534 83 R N 1.744 122.389 120.500 0.241 0.000 2.349 83 R HA 0.164 4.506 4.340 0.004 0.000 0.299 83 R C -1.257 175.092 176.300 0.081 0.000 1.027 83 R CA -0.497 55.655 56.100 0.087 0.000 0.958 83 R CB 0.291 30.576 30.300 -0.026 0.000 1.047 83 R HN -0.029 nan 8.270 nan 0.000 0.468 84 D N 3.471 123.847 120.400 -0.040 0.000 2.411 84 D HA 0.046 4.689 4.640 0.004 0.000 0.225 84 D C -0.133 176.100 176.300 -0.111 0.000 1.156 84 D CA -0.082 53.912 54.000 -0.010 0.000 0.874 84 D CB 0.206 40.989 40.800 -0.029 0.000 1.034 84 D HN 0.560 nan 8.370 nan 0.000 0.502 85 Y N 2.184 122.422 120.300 -0.104 0.000 2.571 85 Y HA 0.115 4.668 4.550 0.005 0.000 0.294 85 Y C 2.363 178.203 175.900 -0.100 0.000 1.141 85 Y CA 0.818 58.835 58.100 -0.138 0.000 1.308 85 Y CB 0.130 38.536 38.460 -0.089 0.000 1.002 85 Y HN 0.584 nan 8.280 nan 0.000 0.551 86 G N -0.224 108.605 108.800 0.049 0.000 2.402 86 G HA2 -0.197 3.766 3.960 0.004 0.000 0.216 86 G HA3 -0.197 3.766 3.960 0.004 0.000 0.216 86 G C 1.650 176.524 174.900 -0.043 0.000 1.162 86 G CA 0.728 45.832 45.100 0.007 0.000 0.777 86 G HN 0.212 nan 8.290 nan 0.000 0.539 87 E N 0.581 120.735 120.200 -0.077 0.000 2.051 87 E HA -0.061 4.291 4.350 0.004 0.000 0.192 87 E C 2.644 179.164 176.600 -0.134 0.000 0.991 87 E CA 0.442 56.782 56.400 -0.099 0.000 0.799 87 E CB -0.308 29.325 29.700 -0.113 0.000 0.748 87 E HN 0.505 nan 8.360 nan 0.000 0.449 88 I N 1.076 121.512 120.570 -0.223 0.000 2.118 88 I HA -0.328 3.845 4.170 0.004 0.000 0.241 88 I C 2.367 178.409 176.117 -0.125 0.000 1.070 88 I CA 1.430 62.570 61.300 -0.267 0.000 1.327 88 I CB -0.272 37.395 38.000 -0.555 0.000 1.034 88 I HN 0.054 nan 8.210 nan 0.000 0.405 89 K N 0.546 120.892 120.400 -0.090 0.000 2.097 89 K HA -0.210 4.112 4.320 0.004 0.000 0.205 89 K C 2.170 178.714 176.600 -0.092 0.000 1.050 89 K CA 1.135 57.353 56.287 -0.114 0.000 0.938 89 K CB -0.141 32.294 32.500 -0.108 0.000 0.718 89 K HN 0.237 nan 8.250 nan 0.000 0.442 90 K N 1.360 121.720 120.400 -0.067 0.000 2.026 90 K HA -0.218 4.105 4.320 0.004 0.000 0.208 90 K C 2.118 178.695 176.600 -0.038 0.000 1.048 90 K CA 1.621 57.878 56.287 -0.049 0.000 0.929 90 K CB 0.067 32.542 32.500 -0.042 0.000 0.713 90 K HN -0.072 nan 8.250 nan 0.000 0.439 91 E N 0.948 121.124 120.200 -0.040 0.000 2.077 91 E HA -0.147 4.206 4.350 0.004 0.000 0.193 91 E C 1.882 178.488 176.600 0.010 0.000 0.989 91 E CA 1.354 57.744 56.400 -0.016 0.000 0.800 91 E CB -0.179 29.507 29.700 -0.023 0.000 0.746 91 E HN 0.360 nan 8.360 nan 0.000 0.452 92 L N -0.203 121.020 121.223 0.000 0.000 2.109 92 L HA -0.043 4.300 4.340 0.004 0.000 0.207 92 L C 2.248 179.128 176.870 0.016 0.000 1.086 92 L CA 1.038 55.895 54.840 0.029 0.000 0.760 92 L CB -0.226 41.827 42.059 -0.010 0.000 0.910 92 L HN 0.040 nan 8.230 nan 0.000 0.437 93 S N -0.450 115.232 115.700 -0.030 0.000 2.547 93 S HA -0.066 4.406 4.470 0.004 0.000 0.235 93 S C 1.883 176.482 174.600 -0.001 0.000 0.980 93 S CA 0.554 58.736 58.200 -0.031 0.000 0.941 93 S CB -0.216 62.951 63.200 -0.056 0.000 0.763 93 S HN 0.333 nan 8.310 nan 0.000 0.532 94 R N 1.405 121.914 120.500 0.015 0.000 2.152 94 R HA -0.039 4.303 4.340 0.004 0.000 0.232 94 R C 0.567 176.891 176.300 0.039 0.000 1.117 94 R CA 0.862 56.975 56.100 0.022 0.000 0.981 94 R CB -0.121 30.193 30.300 0.025 0.000 0.870 94 R HN 0.249 nan 8.270 nan 0.000 0.451 95 D N 1.068 121.509 120.400 0.068 0.000 2.393 95 D HA 0.038 4.680 4.640 0.004 0.000 0.232 95 D C -1.504 174.829 176.300 0.056 0.000 1.192 95 D CA -2.310 51.749 54.000 0.097 0.000 0.882 95 D CB 1.308 42.227 40.800 0.198 0.000 1.038 95 D HN -0.020 nan 8.370 nan 0.000 0.499 96 P HA -0.181 nan 4.420 nan 0.000 0.218 96 P C 1.675 178.960 177.300 -0.024 0.000 1.146 96 P CA 0.791 63.889 63.100 -0.003 0.000 0.820 96 P CB 0.378 32.075 31.700 -0.005 0.000 0.778 97 L N -1.553 119.655 121.223 -0.025 0.000 2.291 97 L HA -0.038 4.304 4.340 0.004 0.000 0.214 97 L C 2.614 179.449 176.870 -0.058 0.000 1.120 97 L CA 0.771 55.560 54.840 -0.085 0.000 0.799 97 L CB -0.545 41.389 42.059 -0.209 0.000 0.925 97 L HN -0.046 nan 8.230 nan 0.000 0.446 98 L N -1.088 120.143 121.223 0.013 0.000 2.416 98 L HA -0.024 4.318 4.340 0.004 0.000 0.216 98 L C 2.338 179.167 176.870 -0.069 0.000 1.098 98 L CA 0.243 55.089 54.840 0.011 0.000 0.840 98 L CB -0.216 41.892 42.059 0.082 0.000 0.981 98 L HN 0.165 nan 8.230 nan 0.000 0.462 99 K N 0.953 121.313 120.400 -0.066 0.000 2.052 99 K HA -0.305 4.017 4.320 0.004 0.000 0.215 99 K C 2.067 178.608 176.600 -0.098 0.000 1.053 99 K CA 1.975 58.215 56.287 -0.079 0.000 0.934 99 K CB -0.169 32.299 32.500 -0.053 0.000 0.717 99 K HN 0.079 nan 8.250 nan 0.000 0.450 100 K N 0.732 121.052 120.400 -0.134 0.000 2.044 100 K HA -0.145 4.177 4.320 0.004 0.000 0.210 100 K C 2.179 178.641 176.600 -0.230 0.000 1.049 100 K CA 1.957 58.138 56.287 -0.177 0.000 0.927 100 K CB -0.044 32.287 32.500 -0.282 0.000 0.713 100 K HN -0.000 nan 8.250 nan 0.000 0.443 101 S N -0.288 115.208 115.700 -0.341 0.000 2.368 101 S HA -0.088 4.385 4.470 0.004 0.000 0.224 101 S C 1.883 176.546 174.600 0.105 0.000 1.029 101 S CA 1.168 59.275 58.200 -0.157 0.000 0.988 101 S CB -0.096 63.053 63.200 -0.084 0.000 0.838 101 S HN 0.122 nan 8.310 nan 0.000 0.462 102 V N 2.532 122.381 119.914 -0.109 0.000 2.295 102 V HA -0.174 3.949 4.120 0.004 0.000 0.246 102 V C 2.063 178.073 176.094 -0.140 0.000 1.049 102 V CA 1.747 63.813 62.300 -0.389 0.000 1.024 102 V CB -0.616 30.916 31.823 -0.486 0.000 0.648 102 V HN 0.411 nan 8.190 nan 0.000 0.447 103 D N -0.602 119.779 120.400 -0.031 0.000 2.144 103 D HA -0.169 4.473 4.640 0.004 0.000 0.200 103 D C 1.899 178.281 176.300 0.136 0.000 0.978 103 D CA 1.234 55.255 54.000 0.035 0.000 0.833 103 D CB -0.208 40.613 40.800 0.035 0.000 0.961 103 D HN 0.490 nan 8.370 nan 0.000 0.470 104 F N 1.100 121.115 119.950 0.108 0.000 2.293 104 F HA 0.035 4.564 4.527 0.004 0.000 0.300 104 F C 1.755 177.706 175.800 0.250 0.000 1.086 104 F CA 1.249 59.355 58.000 0.178 0.000 1.375 104 F CB 0.235 39.427 39.000 0.320 0.000 1.045 104 F HN -0.098 nan 8.300 nan 0.000 0.516 105 G N -0.240 108.785 108.800 0.375 0.000 4.222 105 G HA2 0.133 4.095 3.960 0.004 0.000 0.301 105 G HA3 0.133 4.095 3.960 0.004 0.000 0.301 105 G C 0.831 175.911 174.900 0.300 0.000 1.171 105 G CA 0.287 45.651 45.100 0.440 0.000 0.937 105 G HN 0.463 nan 8.290 nan 0.000 0.557 106 E N -0.549 119.728 120.200 0.128 0.000 2.171 106 E HA -0.079 4.274 4.350 0.004 0.000 0.197 106 E C 1.981 178.603 176.600 0.037 0.000 0.997 106 E CA 1.438 57.879 56.400 0.068 0.000 0.810 106 E CB -0.334 29.372 29.700 0.009 0.000 0.738 106 E HN 0.192 nan 8.360 nan 0.000 0.467 107 G N 0.506 109.283 108.800 -0.039 0.000 3.233 107 G HA2 0.227 4.190 3.960 0.004 0.000 0.227 107 G HA3 0.227 4.190 3.960 0.004 0.000 0.227 107 G C 0.203 174.914 174.900 -0.315 0.000 1.175 107 G CA -0.506 44.504 45.100 -0.151 0.000 0.781 107 G HN 0.151 nan 8.290 nan 0.000 0.542 108 I N 0.820 121.246 120.570 -0.240 0.000 2.634 108 I HA 0.283 4.455 4.170 0.004 0.000 0.284 108 I C 0.337 176.121 176.117 -0.555 0.000 1.124 108 I CA 0.070 61.128 61.300 -0.403 0.000 1.417 108 I CB 0.815 38.616 38.000 -0.332 0.000 1.396 108 I HN 0.011 nan 8.210 nan 0.000 0.571 109 R N 5.999 126.116 120.500 -0.639 0.000 2.604 109 R HA 0.487 4.830 4.340 0.004 0.000 0.281 109 R C -1.335 174.762 176.300 -0.338 0.000 1.020 109 R CA -0.990 54.679 56.100 -0.719 0.000 0.899 109 R CB 2.213 32.046 30.300 -0.779 0.000 1.205 109 R HN 0.391 nan 8.270 nan 0.000 0.450 110 I N 4.863 125.443 120.570 0.017 0.000 2.308 110 I HA 0.161 4.333 4.170 0.004 0.000 0.293 110 I C 0.626 176.716 176.117 -0.046 0.000 1.078 110 I CA -0.312 61.003 61.300 0.026 0.000 1.292 110 I CB 0.094 38.227 38.000 0.221 0.000 1.423 110 I HN 0.458 nan 8.210 nan 0.000 0.493 111 L N 6.906 127.964 121.223 -0.275 0.000 2.483 111 L HA 0.152 4.495 4.340 0.004 0.000 0.275 111 L C 1.005 177.703 176.870 -0.286 0.000 1.220 111 L CA -0.105 54.462 54.840 -0.456 0.000 0.833 111 L CB 0.066 41.657 42.059 -0.780 0.000 1.102 111 L HN 0.451 nan 8.230 nan 0.000 0.490 112 R N 2.393 122.702 120.500 -0.318 0.000 2.755 112 R HA 0.226 4.569 4.340 0.004 0.000 0.268 112 R C -0.652 175.657 176.300 0.016 0.000 1.295 112 R CA -0.317 55.739 56.100 -0.073 0.000 1.379 112 R CB 0.536 30.850 30.300 0.024 0.000 1.170 112 R HN 0.621 nan 8.270 nan 0.000 0.584 113 Q N 0.567 120.369 119.800 0.003 0.000 2.249 113 Q HA 0.104 4.446 4.340 0.004 0.000 0.226 113 Q C -0.493 175.577 176.000 0.116 0.000 0.983 113 Q CA -0.761 55.099 55.803 0.094 0.000 0.930 113 Q CB 0.938 29.684 28.738 0.013 0.000 1.193 113 Q HN 0.267 nan 8.270 nan 0.000 0.508 114 D N 0.374 120.739 120.400 -0.058 0.000 2.417 114 D HA 0.041 4.684 4.640 0.004 0.000 0.250 114 D C -1.865 174.452 176.300 0.028 0.000 1.166 114 D CA -1.471 52.524 54.000 -0.008 0.000 0.881 114 D CB 1.054 41.725 40.800 -0.215 0.000 1.164 114 D HN 0.128 nan 8.370 nan 0.000 0.467 115 P HA -0.141 nan 4.420 nan 0.000 0.214 115 P C 1.140 178.491 177.300 0.085 0.000 1.163 115 P CA 0.756 63.903 63.100 0.079 0.000 0.889 115 P CB -0.035 31.726 31.700 0.101 0.000 0.790 116 F N 1.007 120.947 119.950 -0.017 0.000 2.069 116 F HA -0.205 4.324 4.527 0.003 0.000 0.298 116 F C 2.313 178.061 175.800 -0.087 0.000 1.113 116 F CA 1.769 59.759 58.000 -0.017 0.000 1.214 116 F CB -0.905 38.134 39.000 0.065 0.000 0.978 116 F HN -0.071 nan 8.300 nan 0.000 0.474 117 E N 0.009 120.033 120.200 -0.292 0.000 2.085 117 E HA -0.223 4.130 4.350 0.004 0.000 0.194 117 E C 2.280 178.568 176.600 -0.519 0.000 0.994 117 E CA 1.614 57.514 56.400 -0.833 0.000 0.801 117 E CB -0.170 29.034 29.700 -0.826 0.000 0.743 117 E HN 0.365 nan 8.360 nan 0.000 0.453 118 I N 1.128 121.575 120.570 -0.204 0.000 2.315 118 I HA -0.217 3.955 4.170 0.004 0.000 0.248 118 I C 2.536 178.686 176.117 0.054 0.000 1.117 118 I CA 0.657 61.983 61.300 0.043 0.000 1.404 118 I CB -1.113 36.953 38.000 0.110 0.000 1.071 118 I HN 0.303 nan 8.210 nan 0.000 0.419 119 L N 0.878 122.035 121.223 -0.109 0.000 1.989 119 L HA -0.198 4.144 4.340 0.004 0.000 0.211 119 L C 2.257 179.002 176.870 -0.208 0.000 1.071 119 L CA 1.975 56.710 54.840 -0.175 0.000 0.749 119 L CB -0.747 41.130 42.059 -0.304 0.000 0.890 119 L HN 0.062 nan 8.230 nan 0.000 0.431 120 L N -0.742 120.284 121.223 -0.328 0.000 2.109 120 L HA -0.078 4.265 4.340 0.004 0.000 0.207 120 L C 2.554 179.286 176.870 -0.231 0.000 1.086 120 L CA 1.635 56.295 54.840 -0.300 0.000 0.760 120 L CB -1.210 40.653 42.059 -0.327 0.000 0.910 120 L HN 0.218 nan 8.230 nan 0.000 0.437 121 S N -0.849 114.708 115.700 -0.238 0.000 2.356 121 S HA -0.115 4.357 4.470 0.004 0.000 0.223 121 S C 1.803 176.171 174.600 -0.386 0.000 1.032 121 S CA 1.335 59.349 58.200 -0.310 0.000 1.005 121 S CB -0.417 62.658 63.200 -0.208 0.000 0.867 121 S HN 0.296 nan 8.310 nan 0.000 0.449 122 F N 1.005 120.928 119.950 -0.045 0.000 2.558 122 F HA 0.242 4.772 4.527 0.006 0.000 0.298 122 F C 1.823 177.600 175.800 -0.038 0.000 1.119 122 F CA 0.131 58.140 58.000 0.015 0.000 1.451 122 F CB -0.377 38.672 39.000 0.080 0.000 1.091 122 F HN 0.147 nan 8.300 nan 0.000 0.563 123 I N -0.320 120.257 120.570 0.012 0.000 2.315 123 I HA -0.274 3.899 4.170 0.004 0.000 0.248 123 I C 2.127 178.210 176.117 -0.057 0.000 1.117 123 I CA 1.305 62.601 61.300 -0.006 0.000 1.404 123 I CB -0.289 37.678 38.000 -0.055 0.000 1.071 123 I HN 0.071 nan 8.210 nan 0.000 0.419 124 I N 0.411 120.881 120.570 -0.167 0.000 2.493 124 I HA -0.239 3.933 4.170 0.004 0.000 0.254 124 I C 2.632 178.605 176.117 -0.239 0.000 1.160 124 I CA 1.344 62.502 61.300 -0.236 0.000 1.445 124 I CB -0.273 37.546 38.000 -0.302 0.000 1.086 124 I HN 0.283 nan 8.210 nan 0.000 0.433 125 S N 1.348 116.897 115.700 -0.253 0.000 2.453 125 S HA 0.073 4.545 4.470 0.004 0.000 0.231 125 S C 1.397 176.011 174.600 0.023 0.000 1.005 125 S CA 0.180 58.276 58.200 -0.173 0.000 0.949 125 S CB -0.496 62.602 63.200 -0.171 0.000 0.774 125 S HN 0.274 nan 8.310 nan 0.000 0.510 126 A N 2.093 124.953 122.820 0.066 0.000 2.553 126 A HA 0.224 4.546 4.320 0.004 0.000 0.258 126 A C 0.755 178.441 177.584 0.170 0.000 1.069 126 A CA 0.375 52.498 52.037 0.143 0.000 0.767 126 A CB -1.324 17.780 19.000 0.173 0.000 0.997 126 A HN 0.697 nan 8.150 nan 0.000 0.512 127 N N 0.649 119.453 118.700 0.175 0.000 2.708 127 N HA -0.200 4.542 4.740 0.004 0.000 0.249 127 N C -0.060 175.546 175.510 0.159 0.000 1.097 127 N CA 0.793 53.948 53.050 0.176 0.000 0.710 127 N CB -0.737 37.879 38.487 0.214 0.000 1.032 127 N HN 0.782 nan 8.380 nan 0.000 0.551 128 N N 0.470 119.241 118.700 0.118 0.000 2.592 128 N HA 0.468 5.210 4.740 0.004 0.000 0.292 128 N C -0.491 175.077 175.510 0.098 0.000 1.260 128 N CA -0.245 52.848 53.050 0.072 0.000 0.910 128 N CB 1.216 39.692 38.487 -0.018 0.000 1.257 128 N HN 0.076 nan 8.380 nan 0.000 0.569 129 R N 0.815 121.360 120.500 0.075 0.000 2.664 129 R HA 0.428 4.770 4.340 0.004 0.000 0.286 129 R C 1.418 177.777 176.300 0.098 0.000 0.967 129 R CA -0.803 55.363 56.100 0.110 0.000 0.933 129 R CB 1.382 31.740 30.300 0.096 0.000 1.146 129 R HN 0.468 nan 8.270 nan 0.000 0.468 130 I N 2.589 123.257 120.570 0.162 0.000 2.113 130 I HA -0.233 3.939 4.170 0.004 0.000 0.242 130 I C -0.803 175.386 176.117 0.120 0.000 1.057 130 I CA 1.902 63.317 61.300 0.191 0.000 1.314 130 I CB -1.888 36.255 38.000 0.237 0.000 1.022 130 I HN 0.497 nan 8.210 nan 0.000 0.408 131 P HA -0.144 nan 4.420 nan 0.000 0.215 131 P C 2.091 179.403 177.300 0.020 0.000 1.153 131 P CA 1.422 64.560 63.100 0.065 0.000 0.853 131 P CB -0.089 31.649 31.700 0.063 0.000 0.788 132 M N -1.693 117.910 119.600 0.004 0.000 2.175 132 M HA -0.069 4.414 4.480 0.004 0.000 0.264 132 M C 2.214 178.461 176.300 -0.089 0.000 1.063 132 M CA 1.525 56.806 55.300 -0.032 0.000 1.119 132 M CB -1.430 31.153 32.600 -0.028 0.000 1.377 132 M HN -0.016 nan 8.290 nan 0.000 0.415 133 I N 0.192 120.678 120.570 -0.140 0.000 2.142 133 I HA -0.325 3.847 4.170 0.004 0.000 0.240 133 I C 2.429 178.377 176.117 -0.282 0.000 1.078 133 I CA 1.382 62.489 61.300 -0.322 0.000 1.343 133 I CB -0.453 37.199 38.000 -0.581 0.000 1.046 133 I HN 0.296 nan 8.210 nan 0.000 0.405 134 K N 0.736 121.057 120.400 -0.131 0.000 2.057 134 K HA -0.232 4.091 4.320 0.004 0.000 0.207 134 K C 2.209 178.797 176.600 -0.019 0.000 1.049 134 K CA 1.377 57.655 56.287 -0.015 0.000 0.931 134 K CB -0.196 32.359 32.500 0.092 0.000 0.714 134 K HN 0.208 nan 8.250 nan 0.000 0.440 135 K N 0.963 121.347 120.400 -0.025 0.000 2.026 135 K HA -0.204 4.118 4.320 0.004 0.000 0.208 135 K C 2.375 178.961 176.600 -0.023 0.000 1.048 135 K CA 1.653 57.929 56.287 -0.019 0.000 0.929 135 K CB -0.312 32.177 32.500 -0.019 0.000 0.713 135 K HN 0.235 nan 8.250 nan 0.000 0.439 136 C N 0.894 120.165 119.300 -0.048 0.000 2.432 136 C HA -0.071 4.391 4.460 0.004 0.000 0.277 136 C C 2.511 177.498 174.990 -0.005 0.000 1.249 136 C CA 0.668 59.664 59.018 -0.036 0.000 1.725 136 C CB -0.896 26.798 27.740 -0.078 0.000 2.028 136 C HN 0.539 nan 8.230 nan 0.000 0.477 137 I N 1.216 121.772 120.570 -0.024 0.000 2.226 137 I HA -0.212 3.961 4.170 0.004 0.000 0.245 137 I C 2.276 178.460 176.117 0.111 0.000 1.100 137 I CA 2.237 63.577 61.300 0.067 0.000 1.374 137 I CB -0.736 37.277 38.000 0.022 0.000 1.057 137 I HN 0.530 nan 8.210 nan 0.000 0.413 138 N N 0.719 119.460 118.700 0.068 0.000 2.120 138 N HA -0.166 4.576 4.740 0.004 0.000 0.188 138 N C 1.617 177.144 175.510 0.027 0.000 1.024 138 N CA 1.027 54.121 53.050 0.072 0.000 0.852 138 N CB -0.097 38.422 38.487 0.054 0.000 1.003 138 N HN 0.307 nan 8.380 nan 0.000 0.424 139 N N 1.237 119.941 118.700 0.006 0.000 2.104 139 N HA -0.106 4.637 4.740 0.004 0.000 0.190 139 N C 1.703 177.205 175.510 -0.013 0.000 1.024 139 N CA 0.879 53.917 53.050 -0.020 0.000 0.853 139 N CB -0.257 38.225 38.487 -0.008 0.000 1.008 139 N HN 0.315 nan 8.380 nan 0.000 0.424 140 I N 0.584 121.168 120.570 0.023 0.000 2.286 140 I HA -0.209 3.964 4.170 0.004 0.000 0.248 140 I C 1.976 178.037 176.117 -0.093 0.000 1.115 140 I CA 0.816 62.121 61.300 0.008 0.000 1.392 140 I CB -0.131 37.841 38.000 -0.048 0.000 1.065 140 I HN 0.037 nan 8.210 nan 0.000 0.418 141 S N 0.048 115.698 115.700 -0.084 0.000 2.371 141 S HA -0.211 4.261 4.470 0.004 0.000 0.224 141 S C 1.922 176.455 174.600 -0.111 0.000 1.029 141 S CA 1.254 59.416 58.200 -0.064 0.000 0.978 141 S CB -0.234 63.031 63.200 0.109 0.000 0.833 141 S HN 0.475 nan 8.310 nan 0.000 0.466 142 E N 1.500 121.543 120.200 -0.260 0.000 2.110 142 E HA -0.201 4.152 4.350 0.004 0.000 0.193 142 E C 2.044 178.292 176.600 -0.587 0.000 0.988 142 E CA 1.121 57.025 56.400 -0.827 0.000 0.804 142 E CB -0.062 29.294 29.700 -0.574 0.000 0.745 142 E HN 0.424 nan 8.360 nan 0.000 0.458 143 K N -0.643 119.602 120.400 -0.258 0.000 2.155 143 K HA -0.042 4.280 4.320 0.004 0.000 0.203 143 K C 1.079 177.637 176.600 -0.070 0.000 1.052 143 K CA 1.273 57.467 56.287 -0.156 0.000 0.948 143 K CB 0.103 32.552 32.500 -0.084 0.000 0.728 143 K HN 0.147 nan 8.250 nan 0.000 0.448 144 A N 0.210 123.032 122.820 0.004 0.000 2.661 144 A HA 0.328 4.651 4.320 0.004 0.000 0.278 144 A C 0.240 177.840 177.584 0.026 0.000 1.090 144 A CA -0.111 51.960 52.037 0.057 0.000 0.969 144 A CB 0.749 19.889 19.000 0.234 0.000 1.240 144 A HN 0.293 nan 8.150 nan 0.000 0.578 145 G N -0.030 108.786 108.800 0.027 0.000 2.451 145 G HA2 0.445 4.407 3.960 0.004 0.000 0.303 145 G HA3 0.445 4.407 3.960 0.004 0.000 0.303 145 G C -0.192 174.827 174.900 0.199 0.000 1.166 145 G CA -0.590 44.570 45.100 0.099 0.000 0.884 145 G HN 0.334 nan 8.290 nan 0.000 0.514 146 K N 0.692 121.188 120.400 0.160 0.000 2.451 146 K HA 0.072 4.394 4.320 0.004 0.000 0.280 146 K C 0.430 177.125 176.600 0.159 0.000 1.020 146 K CA -0.130 56.244 56.287 0.144 0.000 1.008 146 K CB 0.410 32.974 32.500 0.107 0.000 0.917 146 K HN 0.425 nan 8.250 nan 0.000 0.478 147 K N 4.669 125.145 120.400 0.126 0.000 2.350 147 K HA 0.185 4.508 4.320 0.004 0.000 0.279 147 K C -0.793 175.764 176.600 -0.072 0.000 1.027 147 K CA -0.208 56.049 56.287 -0.050 0.000 0.969 147 K CB 0.440 32.943 32.500 0.006 0.000 0.954 147 K HN 0.487 nan 8.250 nan 0.000 0.474 148 L N 2.259 123.393 121.223 -0.148 0.000 2.350 148 L HA 0.481 4.823 4.340 0.004 0.000 0.260 148 L C -0.548 176.335 176.870 0.021 0.000 1.015 148 L CA -0.980 53.848 54.840 -0.020 0.000 0.821 148 L CB 1.972 44.046 42.059 0.025 0.000 1.370 148 L HN 0.646 nan 8.230 nan 0.000 0.416 149 E N 1.378 121.631 120.200 0.087 0.000 2.266 149 E HA 0.392 4.745 4.350 0.004 0.000 0.268 149 E C -2.202 174.547 176.600 0.248 0.000 0.879 149 E CA -0.530 55.948 56.400 0.130 0.000 0.762 149 E CB 2.827 32.555 29.700 0.047 0.000 1.199 149 E HN 0.469 nan 8.360 nan 0.000 0.422 150 Y N 3.531 123.919 120.300 0.147 0.000 2.348 150 Y HA 0.202 4.755 4.550 0.005 0.000 0.321 150 Y C -0.642 175.322 175.900 0.106 0.000 1.163 150 Y CA -0.771 57.393 58.100 0.106 0.000 1.070 150 Y CB 0.840 39.330 38.460 0.050 0.000 1.250 150 Y HN 0.658 nan 8.280 nan 0.000 0.425 151 K N 4.787 124.871 120.400 -0.527 0.000 3.156 151 K HA -0.221 4.102 4.320 0.004 0.000 0.266 151 K C 0.854 177.331 176.600 -0.205 0.000 0.966 151 K CA 1.192 57.205 56.287 -0.458 0.000 0.719 151 K CB -1.650 30.434 32.500 -0.693 0.000 1.333 151 K HN 1.586 nan 8.250 nan 0.000 0.468 152 G N -0.244 108.481 108.800 -0.124 0.000 2.162 152 G HA2 -0.338 3.624 3.960 0.004 0.000 0.260 152 G HA3 -0.338 3.624 3.960 0.004 0.000 0.260 152 G C -0.077 174.771 174.900 -0.086 0.000 0.976 152 G CA 0.963 46.011 45.100 -0.088 0.000 0.655 152 G HN 0.374 nan 8.290 nan 0.000 0.533 153 K N -0.291 120.063 120.400 -0.078 0.000 2.328 153 K HA 0.652 4.974 4.320 0.004 0.000 0.246 153 K C -0.239 176.213 176.600 -0.247 0.000 0.955 153 K CA -1.095 55.077 56.287 -0.192 0.000 0.817 153 K CB 1.617 33.942 32.500 -0.292 0.000 1.208 153 K HN 0.012 nan 8.250 nan 0.000 0.432 154 I N 2.699 123.046 120.570 -0.372 0.000 2.385 154 I HA 0.328 4.500 4.170 0.004 0.000 0.294 154 I C -0.413 175.336 176.117 -0.614 0.000 0.988 154 I CA -0.398 60.682 61.300 -0.366 0.000 1.265 154 I CB 0.379 38.206 38.000 -0.290 0.000 1.388 154 I HN 0.537 nan 8.210 nan 0.000 0.480 155 Y N 4.772 124.856 120.300 -0.359 0.000 2.634 155 Y HA 0.523 5.076 4.550 0.005 0.000 0.340 155 Y C -0.959 174.600 175.900 -0.569 0.000 1.058 155 Y CA -0.791 57.129 58.100 -0.300 0.000 1.081 155 Y CB 1.858 40.238 38.460 -0.133 0.000 1.295 155 Y HN 0.281 nan 8.280 nan 0.000 0.487 156 Y N 0.471 120.878 120.300 0.179 0.000 2.338 156 Y HA 0.666 5.218 4.550 0.003 0.000 0.333 156 Y C 0.258 176.218 175.900 0.101 0.000 0.968 156 Y CA -1.324 56.839 58.100 0.105 0.000 1.123 156 Y CB 1.457 39.954 38.460 0.061 0.000 1.165 156 Y HN 0.720 nan 8.280 nan 0.000 0.452 157 A N 3.011 125.954 122.820 0.205 0.000 2.429 157 A HA 0.251 4.573 4.320 0.004 0.000 0.242 157 A C -0.617 177.094 177.584 0.211 0.000 1.088 157 A CA -0.190 51.953 52.037 0.177 0.000 0.784 157 A CB 0.115 19.205 19.000 0.150 0.000 1.038 157 A HN 0.664 nan 8.150 nan 0.000 0.501 158 F N 1.160 121.156 119.950 0.077 0.000 2.471 158 F HA 0.446 4.975 4.527 0.004 0.000 0.353 158 F C -1.948 173.917 175.800 0.109 0.000 1.113 158 F CA -1.755 56.288 58.000 0.071 0.000 1.262 158 F CB 0.609 39.630 39.000 0.035 0.000 1.146 158 F HN 0.274 nan 8.300 nan 0.000 0.578 159 P HA 0.134 nan 4.420 nan 0.000 0.272 159 P C -0.669 176.666 177.300 0.058 0.000 1.223 159 P CA -0.147 62.836 63.100 -0.195 0.000 0.784 159 P CB 0.531 32.032 31.700 -0.332 0.000 0.923 160 T N 0.627 115.231 114.554 0.085 0.000 2.726 160 T HA 0.050 4.402 4.350 0.004 0.000 0.294 160 T C 1.690 176.414 174.700 0.040 0.000 1.013 160 T CA -0.457 61.694 62.100 0.085 0.000 0.996 160 T CB 0.278 69.177 68.868 0.052 0.000 1.016 160 T HN 0.031 nan 8.240 nan 0.000 0.529 161 V N 0.848 120.653 119.914 -0.181 0.000 2.427 161 V HA -0.117 4.005 4.120 0.004 0.000 0.248 161 V C 2.140 178.260 176.094 0.044 0.000 1.051 161 V CA 1.654 63.801 62.300 -0.255 0.000 1.048 161 V CB -0.590 30.980 31.823 -0.422 0.000 0.666 161 V HN 0.732 nan 8.190 nan 0.000 0.456 162 D N -0.036 120.407 120.400 0.073 0.000 2.117 162 D HA -0.116 4.527 4.640 0.004 0.000 0.197 162 D C 2.282 178.631 176.300 0.082 0.000 0.987 162 D CA 0.949 55.016 54.000 0.113 0.000 0.829 162 D CB -0.203 40.675 40.800 0.131 0.000 0.961 162 D HN 0.252 nan 8.370 nan 0.000 0.460 163 K N 0.299 120.745 120.400 0.076 0.000 2.097 163 K HA 0.004 4.326 4.320 0.004 0.000 0.205 163 K C 2.246 178.920 176.600 0.123 0.000 1.050 163 K CA 0.332 56.671 56.287 0.086 0.000 0.938 163 K CB -0.392 32.149 32.500 0.069 0.000 0.718 163 K HN 0.260 nan 8.250 nan 0.000 0.442 164 L N 0.032 121.290 121.223 0.058 0.000 2.291 164 L HA -0.123 4.219 4.340 0.004 0.000 0.214 164 L C 2.359 179.321 176.870 0.154 0.000 1.120 164 L CA 0.615 55.422 54.840 -0.055 0.000 0.799 164 L CB -0.402 41.648 42.059 -0.015 0.000 0.925 164 L HN 0.213 nan 8.230 nan 0.000 0.446 165 H N 0.703 119.787 119.070 0.024 0.000 2.456 165 H HA -0.155 4.404 4.556 0.005 0.000 0.296 165 H C 1.939 177.250 175.328 -0.029 0.000 1.079 165 H CA 1.500 57.506 56.048 -0.071 0.000 1.322 165 H CB 0.170 29.655 29.762 -0.461 0.000 1.388 165 H HN 0.336 nan 8.280 nan 0.000 0.538 166 E N -0.771 119.415 120.200 -0.024 0.000 2.338 166 E HA -0.057 4.295 4.350 0.004 0.000 0.197 166 E C -0.159 176.416 176.600 -0.041 0.000 1.007 166 E CA -0.152 56.199 56.400 -0.081 0.000 0.849 166 E CB -0.012 29.675 29.700 -0.021 0.000 0.774 166 E HN 0.266 nan 8.360 nan 0.000 0.506 167 F N 1.630 121.436 119.950 -0.241 0.000 2.506 167 F HA 0.007 4.537 4.527 0.005 0.000 0.351 167 F C 1.280 176.937 175.800 -0.238 0.000 1.136 167 F CA -0.092 57.687 58.000 -0.368 0.000 1.298 167 F CB 0.570 39.093 39.000 -0.795 0.000 1.145 167 F HN -0.196 nan 8.300 nan 0.000 0.593 168 T N -1.192 113.293 114.554 -0.115 0.000 2.950 168 T HA 0.270 4.622 4.350 0.004 0.000 0.288 168 T C 0.930 175.681 174.700 0.085 0.000 1.035 168 T CA -0.766 61.324 62.100 -0.017 0.000 1.028 168 T CB 1.530 70.354 68.868 -0.073 0.000 1.109 168 T HN 0.722 nan 8.240 nan 0.000 0.514 169 E N 0.226 120.517 120.200 0.152 0.000 2.130 169 E HA -0.230 4.122 4.350 0.004 0.000 0.196 169 E C 1.875 178.557 176.600 0.138 0.000 0.998 169 E CA 1.023 57.551 56.400 0.213 0.000 0.806 169 E CB 0.003 29.777 29.700 0.123 0.000 0.738 169 E HN 0.505 nan 8.360 nan 0.000 0.459 170 K N 0.928 121.351 120.400 0.038 0.000 2.057 170 K HA -0.170 4.153 4.320 0.004 0.000 0.207 170 K C 1.610 178.180 176.600 -0.049 0.000 1.049 170 K CA 1.523 57.804 56.287 -0.010 0.000 0.931 170 K CB -0.333 32.140 32.500 -0.044 0.000 0.714 170 K HN 0.226 nan 8.250 nan 0.000 0.440 171 D N -0.199 120.119 120.400 -0.136 0.000 2.104 171 D HA -0.158 4.485 4.640 0.004 0.000 0.194 171 D C 1.936 178.166 176.300 -0.117 0.000 0.994 171 D CA 1.087 54.912 54.000 -0.291 0.000 0.830 171 D CB -0.296 40.091 40.800 -0.687 0.000 0.959 171 D HN 0.141 nan 8.370 nan 0.000 0.452 172 F N 1.278 121.312 119.950 0.140 0.000 2.216 172 F HA -0.075 4.454 4.527 0.004 0.000 0.300 172 F C 2.486 178.293 175.800 0.011 0.000 1.085 172 F CA 0.759 58.832 58.000 0.121 0.000 1.326 172 F CB -0.415 38.630 39.000 0.075 0.000 1.027 172 F HN -0.014 nan 8.300 nan 0.000 0.497 173 E N 0.335 120.631 120.200 0.159 0.000 2.072 173 E HA -0.199 4.154 4.350 0.004 0.000 0.191 173 E C 1.964 178.576 176.600 0.020 0.000 0.985 173 E CA 1.302 57.736 56.400 0.057 0.000 0.801 173 E CB -0.052 29.667 29.700 0.031 0.000 0.750 173 E HN 0.468 nan 8.360 nan 0.000 0.452 174 E N -0.466 119.731 120.200 -0.004 0.000 2.204 174 E HA -0.162 4.191 4.350 0.004 0.000 0.194 174 E C 1.908 178.496 176.600 -0.020 0.000 0.989 174 E CA 0.851 57.231 56.400 -0.034 0.000 0.824 174 E CB -0.015 29.637 29.700 -0.080 0.000 0.756 174 E HN 0.349 nan 8.360 nan 0.000 0.477 175 C N 0.557 119.866 119.300 0.016 0.000 2.539 175 C HA 0.029 4.492 4.460 0.004 0.000 0.271 175 C C 0.573 175.574 174.990 0.019 0.000 1.412 175 C CA 0.350 59.387 59.018 0.032 0.000 1.729 175 C CB -0.986 26.820 27.740 0.110 0.000 1.739 175 C HN 0.379 nan 8.230 nan 0.000 0.570 176 T N -0.038 114.522 114.554 0.010 0.000 4.010 176 T HA -0.182 4.171 4.350 0.004 0.000 0.368 176 T C 0.561 175.231 174.700 -0.050 0.000 0.758 176 T CA 0.567 62.656 62.100 -0.019 0.000 2.003 176 T CB -1.641 67.212 68.868 -0.024 0.000 1.806 176 T HN 0.699 nan 8.240 nan 0.000 0.852 177 A N 0.156 122.943 122.820 -0.055 0.000 2.275 177 A HA 0.625 4.947 4.320 0.004 0.000 0.212 177 A C 1.939 179.365 177.584 -0.265 0.000 1.201 177 A CA 1.140 53.090 52.037 -0.144 0.000 0.843 177 A CB -0.421 18.513 19.000 -0.111 0.000 0.873 177 A HN 2.265 nan 8.150 nan 0.000 0.492 178 G N 0.107 108.801 108.800 -0.176 0.000 2.564 178 G HA2 -0.360 3.602 3.960 0.004 0.000 0.273 178 G HA3 -0.360 3.602 3.960 0.004 0.000 0.273 178 G C 0.618 175.371 174.900 -0.246 0.000 1.242 178 G CA 0.627 45.617 45.100 -0.183 0.000 0.951 178 G HN 1.297 nan 8.290 nan 0.000 0.564 179 F N 0.693 120.576 119.950 -0.112 0.000 2.494 179 F HA 0.122 4.651 4.527 0.004 0.000 0.298 179 F C 2.412 177.955 175.800 -0.427 0.000 1.106 179 F CA 1.605 59.487 58.000 -0.196 0.000 1.452 179 F CB -0.413 38.506 39.000 -0.136 0.000 1.085 179 F HN 0.337 nan 8.300 nan 0.000 0.569 180 R N 0.848 120.769 120.500 -0.965 0.000 2.275 180 R HA 0.222 4.565 4.340 0.004 0.000 0.199 180 R C 2.386 178.378 176.300 -0.513 0.000 0.989 180 R CA 0.544 56.155 56.100 -0.815 0.000 1.016 180 R CB -0.484 29.465 30.300 -0.585 0.000 0.918 180 R HN 0.421 nan 8.270 nan 0.000 0.473 181 A N 2.285 124.895 122.820 -0.348 0.000 1.917 181 A HA -0.267 4.055 4.320 0.004 0.000 0.219 181 A C 2.113 179.607 177.584 -0.151 0.000 1.182 181 A CA 1.701 53.644 52.037 -0.156 0.000 0.633 181 A CB -0.389 18.616 19.000 0.009 0.000 0.819 181 A HN 0.280 nan 8.150 nan 0.000 0.448 182 K N -1.534 118.747 120.400 -0.198 0.000 2.063 182 K HA -0.212 4.110 4.320 0.004 0.000 0.208 182 K C 1.817 178.425 176.600 0.014 0.000 1.048 182 K CA 1.898 58.132 56.287 -0.088 0.000 0.928 182 K CB -0.366 32.062 32.500 -0.121 0.000 0.713 182 K HN 0.514 nan 8.250 nan 0.000 0.442 183 Y N 1.120 121.399 120.300 -0.035 0.000 2.242 183 Y HA -0.120 4.433 4.550 0.004 0.000 0.291 183 Y C 2.121 177.939 175.900 -0.135 0.000 1.137 183 Y CA 0.611 58.685 58.100 -0.043 0.000 1.181 183 Y CB -0.775 37.664 38.460 -0.034 0.000 0.989 183 Y HN 0.002 nan 8.280 nan 0.000 0.527 184 L N -0.195 120.916 121.223 -0.187 0.000 1.994 184 L HA -0.228 4.115 4.340 0.004 0.000 0.208 184 L C 2.553 179.171 176.870 -0.420 0.000 1.071 184 L CA 1.750 56.272 54.840 -0.529 0.000 0.745 184 L CB -0.537 40.799 42.059 -1.205 0.000 0.892 184 L HN 0.067 nan 8.230 nan 0.000 0.431 185 K N 0.670 120.917 120.400 -0.255 0.000 2.026 185 K HA -0.247 4.076 4.320 0.004 0.000 0.208 185 K C 1.691 178.392 176.600 0.168 0.000 1.048 185 K CA 2.063 58.448 56.287 0.163 0.000 0.929 185 K CB -0.493 32.182 32.500 0.292 0.000 0.713 185 K HN 0.243 nan 8.250 nan 0.000 0.439 186 D N -1.176 119.310 120.400 0.143 0.000 2.104 186 D HA -0.136 4.506 4.640 0.004 0.000 0.194 186 D C 1.363 177.788 176.300 0.208 0.000 0.994 186 D CA 1.953 56.059 54.000 0.177 0.000 0.830 186 D CB -0.178 40.733 40.800 0.184 0.000 0.959 186 D HN 0.313 nan 8.370 nan 0.000 0.452 187 T N -0.751 113.915 114.554 0.186 0.000 2.777 187 T HA -0.106 4.246 4.350 0.004 0.000 0.266 187 T C 2.060 176.911 174.700 0.252 0.000 1.040 187 T CA 1.121 63.363 62.100 0.236 0.000 1.141 187 T CB -0.348 68.548 68.868 0.047 0.000 0.868 187 T HN 0.003 nan 8.240 nan 0.000 0.444 188 V N 2.157 122.203 119.914 0.220 0.000 2.407 188 V HA -0.164 3.958 4.120 0.004 0.000 0.248 188 V C 2.277 178.586 176.094 0.358 0.000 1.055 188 V CA 1.670 64.170 62.300 0.333 0.000 1.049 188 V CB -0.552 31.490 31.823 0.365 0.000 0.662 188 V HN 0.434 nan 8.190 nan 0.000 0.455 189 D N -0.167 120.440 120.400 0.346 0.000 2.144 189 D HA -0.103 4.539 4.640 0.004 0.000 0.200 189 D C 2.388 178.855 176.300 0.279 0.000 0.978 189 D CA 0.794 55.010 54.000 0.359 0.000 0.833 189 D CB -0.284 40.711 40.800 0.324 0.000 0.961 189 D HN 0.327 nan 8.370 nan 0.000 0.470 190 R N 0.409 121.069 120.500 0.267 0.000 2.120 190 R HA -0.052 4.290 4.340 0.004 0.000 0.234 190 R C 2.151 178.589 176.300 0.229 0.000 1.123 190 R CA 0.437 56.673 56.100 0.227 0.000 0.975 190 R CB -0.329 30.130 30.300 0.265 0.000 0.866 190 R HN 0.279 nan 8.270 nan 0.000 0.446 191 I N -0.189 120.555 120.570 0.290 0.000 2.193 191 I HA -0.240 3.932 4.170 0.004 0.000 0.240 191 I C 2.329 178.507 176.117 0.102 0.000 1.084 191 I CA 0.977 62.413 61.300 0.226 0.000 1.365 191 I CB -1.243 36.907 38.000 0.250 0.000 1.064 191 I HN 0.041 nan 8.210 nan 0.000 0.410 192 Y N 2.950 123.241 120.300 -0.015 0.000 2.097 192 Y HA -0.270 4.283 4.550 0.006 0.000 0.282 192 Y C 2.405 178.226 175.900 -0.132 0.000 1.152 192 Y CA 1.916 59.920 58.100 -0.161 0.000 1.136 192 Y CB -0.482 37.715 38.460 -0.437 0.000 0.975 192 Y HN 0.254 nan 8.280 nan 0.000 0.498 193 N N -0.135 118.538 118.700 -0.045 0.000 2.519 193 N HA -0.062 4.680 4.740 0.004 0.000 0.186 193 N C 1.621 177.069 175.510 -0.103 0.000 1.062 193 N CA 1.464 54.470 53.050 -0.073 0.000 0.910 193 N CB -0.394 38.132 38.487 0.064 0.000 0.958 193 N HN 0.638 nan 8.380 nan 0.000 0.445 194 G N 0.843 109.595 108.800 -0.081 0.000 2.175 194 G HA2 -0.329 3.633 3.960 0.004 0.000 0.244 194 G HA3 -0.329 3.633 3.960 0.004 0.000 0.244 194 G C 0.738 175.622 174.900 -0.028 0.000 0.982 194 G CA 0.525 45.586 45.100 -0.066 0.000 0.641 194 G HN 0.445 nan 8.290 nan 0.000 0.527 195 E N -0.512 119.686 120.200 -0.003 0.000 2.097 195 E HA -0.009 4.344 4.350 0.004 0.000 0.196 195 E C 0.785 177.371 176.600 -0.024 0.000 1.000 195 E CA 0.832 57.224 56.400 -0.014 0.000 0.804 195 E CB -0.057 29.642 29.700 -0.002 0.000 0.740 195 E HN 0.580 nan 8.360 nan 0.000 0.454 196 L N 1.295 122.529 121.223 0.019 0.000 2.362 196 L HA 0.322 4.665 4.340 0.004 0.000 0.275 196 L C -0.374 176.582 176.870 0.143 0.000 0.998 196 L CA -0.730 54.132 54.840 0.036 0.000 0.820 196 L CB 1.769 43.767 42.059 -0.101 0.000 1.270 196 L HN -0.020 nan 8.230 nan 0.000 0.415 197 N N 3.522 122.313 118.700 0.153 0.000 2.446 197 N HA 0.316 5.059 4.740 0.004 0.000 0.265 197 N C 0.654 176.295 175.510 0.218 0.000 0.975 197 N CA -0.370 52.780 53.050 0.167 0.000 0.928 197 N CB 1.838 40.400 38.487 0.124 0.000 1.160 197 N HN 0.636 nan 8.380 nan 0.000 0.495 198 L N 2.059 123.401 121.223 0.199 0.000 2.017 198 L HA -0.115 4.227 4.340 0.004 0.000 0.208 198 L C 1.915 178.858 176.870 0.122 0.000 1.073 198 L CA 1.012 55.958 54.840 0.176 0.000 0.745 198 L CB -0.121 42.039 42.059 0.169 0.000 0.894 198 L HN 0.516 nan 8.230 nan 0.000 0.432 199 E N -0.593 119.675 120.200 0.115 0.000 2.150 199 E HA -0.233 4.119 4.350 0.004 0.000 0.193 199 E C 1.899 178.554 176.600 0.092 0.000 0.985 199 E CA 1.166 57.618 56.400 0.087 0.000 0.814 199 E CB -0.226 29.521 29.700 0.078 0.000 0.752 199 E HN 0.524 nan 8.360 nan 0.000 0.466 200 Y N 1.075 121.389 120.300 0.024 0.000 2.243 200 Y HA -0.112 4.434 4.550 -0.006 0.000 0.293 200 Y C 2.032 177.941 175.900 0.014 0.000 1.124 200 Y CA 0.879 58.987 58.100 0.013 0.000 1.159 200 Y CB -0.165 38.299 38.460 0.007 0.000 1.008 200 Y HN -0.115 nan 8.280 nan 0.000 0.527 201 I N 1.253 121.767 120.570 -0.093 0.000 2.208 201 I HA -0.318 3.855 4.170 0.004 0.000 0.245 201 I C 2.348 178.362 176.117 -0.171 0.000 1.097 201 I CA 1.807 63.014 61.300 -0.155 0.000 1.363 201 I CB -1.233 36.792 38.000 0.042 0.000 1.051 201 I HN 0.298 nan 8.210 nan 0.000 0.413 202 K N 1.111 121.455 120.400 -0.093 0.000 2.283 202 K HA -0.123 4.200 4.320 0.004 0.000 0.202 202 K C 2.050 178.580 176.600 -0.118 0.000 1.048 202 K CA 1.431 57.667 56.287 -0.084 0.000 0.948 202 K CB 0.096 32.576 32.500 -0.032 0.000 0.742 202 K HN 0.386 nan 8.250 nan 0.000 0.458 203 S N 0.004 115.606 115.700 -0.163 0.000 2.562 203 S HA 0.097 4.570 4.470 0.004 0.000 0.221 203 S C 0.823 175.310 174.600 -0.188 0.000 0.975 203 S CA -0.364 57.746 58.200 -0.149 0.000 0.918 203 S CB -0.257 62.875 63.200 -0.114 0.000 0.772 203 S HN 0.127 nan 8.310 nan 0.000 0.531 204 L N 2.800 123.868 121.223 -0.258 0.000 2.466 204 L HA 0.307 4.650 4.340 0.004 0.000 0.257 204 L C 0.855 177.646 176.870 -0.131 0.000 1.189 204 L CA -0.726 53.985 54.840 -0.215 0.000 0.813 204 L CB 0.225 42.131 42.059 -0.255 0.000 1.118 204 L HN 0.446 nan 8.230 nan 0.000 0.471 205 N N -0.928 117.716 118.700 -0.095 0.000 2.444 205 N HA -0.010 4.732 4.740 0.004 0.000 0.255 205 N C -0.092 175.377 175.510 -0.068 0.000 1.255 205 N CA -0.675 52.333 53.050 -0.071 0.000 0.933 205 N CB 0.872 39.329 38.487 -0.050 0.000 1.143 205 N HN 0.494 nan 8.380 nan 0.000 0.453 206 D N 0.727 121.086 120.400 -0.068 0.000 2.268 206 D HA -0.266 4.377 4.640 0.004 0.000 0.189 206 D C 1.310 177.588 176.300 -0.037 0.000 1.010 206 D CA 1.806 55.765 54.000 -0.068 0.000 0.862 206 D CB -0.331 40.425 40.800 -0.073 0.000 0.943 206 D HN 0.560 nan 8.370 nan 0.000 0.451 207 N N 0.321 119.000 118.700 -0.034 0.000 2.120 207 N HA -0.117 4.625 4.740 0.004 0.000 0.188 207 N C 1.690 177.218 175.510 0.030 0.000 1.024 207 N CA 0.826 53.872 53.050 -0.007 0.000 0.852 207 N CB -0.199 38.276 38.487 -0.020 0.000 1.003 207 N HN 0.449 nan 8.380 nan 0.000 0.424 208 E N 0.291 120.488 120.200 -0.005 0.000 2.047 208 E HA -0.121 4.232 4.350 0.004 0.000 0.191 208 E C 2.134 178.724 176.600 -0.018 0.000 0.987 208 E CA 0.754 57.147 56.400 -0.013 0.000 0.799 208 E CB -0.230 29.445 29.700 -0.042 0.000 0.752 208 E HN 0.305 nan 8.360 nan 0.000 0.449 209 C N 0.967 120.244 119.300 -0.038 0.000 2.376 209 C HA -0.250 4.212 4.460 0.004 0.000 0.275 209 C C 2.684 177.679 174.990 0.008 0.000 1.200 209 C CA 1.908 60.900 59.018 -0.044 0.000 1.756 209 C CB -1.019 26.684 27.740 -0.062 0.000 2.050 209 C HN 0.543 nan 8.230 nan 0.000 0.460 210 H N 0.648 119.681 119.070 -0.062 0.000 2.289 210 H HA -0.120 4.438 4.556 0.002 0.000 0.296 210 H C 2.232 177.543 175.328 -0.028 0.000 1.091 210 H CA 2.538 58.557 56.048 -0.047 0.000 1.274 210 H CB -0.238 29.494 29.762 -0.050 0.000 1.364 210 H HN 0.490 nan 8.280 nan 0.000 0.490 211 E N 0.450 120.662 120.200 0.020 0.000 2.058 211 E HA -0.165 4.188 4.350 0.004 0.000 0.194 211 E C 2.241 178.792 176.600 -0.082 0.000 0.997 211 E CA 1.108 57.485 56.400 -0.039 0.000 0.801 211 E CB -0.134 29.572 29.700 0.010 0.000 0.746 211 E HN 0.622 nan 8.360 nan 0.000 0.450 212 E N 0.781 120.945 120.200 -0.059 0.000 2.023 212 E HA -0.142 4.210 4.350 0.004 0.000 0.196 212 E C 2.494 179.033 176.600 -0.103 0.000 1.003 212 E CA 0.559 56.915 56.400 -0.074 0.000 0.809 212 E CB -0.562 29.117 29.700 -0.034 0.000 0.755 212 E HN 0.285 nan 8.360 nan 0.000 0.449 213 L N 0.894 122.100 121.223 -0.029 0.000 2.089 213 L HA -0.227 4.115 4.340 0.004 0.000 0.213 213 L C 2.369 179.272 176.870 0.056 0.000 1.079 213 L CA 1.340 56.245 54.840 0.108 0.000 0.758 213 L CB -0.448 41.639 42.059 0.046 0.000 0.891 213 L HN 0.090 nan 8.230 nan 0.000 0.433 214 K N 0.091 120.425 120.400 -0.110 0.000 2.442 214 K HA -0.145 4.177 4.320 0.004 0.000 0.198 214 K C 1.893 178.444 176.600 -0.082 0.000 1.042 214 K CA 0.752 56.973 56.287 -0.110 0.000 0.958 214 K CB -0.030 32.367 32.500 -0.171 0.000 0.766 214 K HN 0.360 nan 8.250 nan 0.000 0.474 215 K N 0.151 120.465 120.400 -0.143 0.000 2.283 215 K HA -0.039 4.283 4.320 0.004 0.000 0.202 215 K C 0.239 176.723 176.600 -0.193 0.000 1.048 215 K CA 0.532 56.700 56.287 -0.199 0.000 0.948 215 K CB -0.028 32.295 32.500 -0.295 0.000 0.742 215 K HN -0.038 nan 8.250 nan 0.000 0.458 216 F N 1.361 121.287 119.950 -0.040 0.000 2.484 216 F HA 0.078 4.606 4.527 0.001 0.000 0.360 216 F C 0.859 176.614 175.800 -0.074 0.000 1.101 216 F CA -0.350 57.631 58.000 -0.032 0.000 1.251 216 F CB 0.302 39.290 39.000 -0.021 0.000 1.132 216 F HN -0.060 nan 8.300 nan 0.000 0.570 217 M N 2.975 122.658 119.600 0.138 0.000 2.238 217 M HA 0.316 4.798 4.480 0.004 0.000 0.350 217 M C 1.032 177.204 176.300 -0.213 0.000 1.321 217 M CA 1.118 56.384 55.300 -0.057 0.000 1.097 217 M CB 0.044 32.664 32.600 0.032 0.000 1.713 217 M HN 0.914 nan 8.290 nan 0.000 0.455 218 G N 3.344 111.828 108.800 -0.527 0.000 2.175 218 G HA2 -0.180 3.782 3.960 0.004 0.000 0.244 218 G HA3 -0.180 3.782 3.960 0.004 0.000 0.244 218 G C -0.389 174.425 174.900 -0.143 0.000 0.982 218 G CA 0.006 44.787 45.100 -0.531 0.000 0.641 218 G HN 0.648 nan 8.290 nan 0.000 0.527 219 V N 1.573 121.441 119.914 -0.076 0.000 2.293 219 V HA 0.724 4.847 4.120 0.004 0.000 0.275 219 V C 1.042 177.117 176.094 -0.032 0.000 1.021 219 V CA 0.081 62.375 62.300 -0.009 0.000 0.815 219 V CB 0.856 32.720 31.823 0.069 0.000 1.025 219 V HN 0.666 nan 8.190 nan 0.000 0.448 220 G N 5.067 113.854 108.800 -0.022 0.000 2.671 220 G HA2 0.493 4.455 3.960 0.004 0.000 0.275 220 G HA3 0.493 4.455 3.960 0.004 0.000 0.275 220 G C -1.893 172.992 174.900 -0.024 0.000 1.368 220 G CA -1.117 43.970 45.100 -0.021 0.000 1.044 220 G HN 0.493 nan 8.290 nan 0.000 0.543 221 P HA -0.126 nan 4.420 nan 0.000 0.215 221 P C 1.868 179.247 177.300 0.133 0.000 1.157 221 P CA 1.137 64.305 63.100 0.113 0.000 0.868 221 P CB 0.175 31.969 31.700 0.158 0.000 0.788 222 Q N 0.010 119.857 119.800 0.079 0.000 1.993 222 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 222 Q C 2.041 178.040 176.000 -0.002 0.000 0.984 222 Q CA 1.812 57.642 55.803 0.046 0.000 0.837 222 Q CB -0.891 27.886 28.738 0.065 0.000 0.902 222 Q HN 0.033 nan 8.270 nan 0.000 0.423 223 V N 1.400 121.330 119.914 0.026 0.000 2.392 223 V HA -0.284 3.838 4.120 0.004 0.000 0.249 223 V C 2.502 178.555 176.094 -0.068 0.000 1.059 223 V CA 1.795 64.107 62.300 0.020 0.000 1.051 223 V CB -1.142 30.728 31.823 0.078 0.000 0.658 223 V HN 0.461 nan 8.190 nan 0.000 0.455 224 A N -0.313 122.469 122.820 -0.063 0.000 1.902 224 A HA -0.243 4.079 4.320 0.004 0.000 0.217 224 A C 2.034 179.577 177.584 -0.068 0.000 1.181 224 A CA 1.965 53.938 52.037 -0.106 0.000 0.623 224 A CB -0.611 18.200 19.000 -0.316 0.000 0.818 224 A HN 0.508 nan 8.150 nan 0.000 0.443 225 D N -0.436 119.960 120.400 -0.006 0.000 2.117 225 D HA -0.129 4.514 4.640 0.004 0.000 0.197 225 D C 2.050 178.095 176.300 -0.424 0.000 0.987 225 D CA 1.361 55.290 54.000 -0.118 0.000 0.829 225 D CB -0.577 40.159 40.800 -0.107 0.000 0.961 225 D HN 0.440 nan 8.370 nan 0.000 0.460 226 C N 0.357 119.326 119.300 -0.552 0.000 2.413 226 C HA -0.098 4.365 4.460 0.004 0.000 0.276 226 C C 2.843 177.267 174.990 -0.942 0.000 1.236 226 C CA 0.104 58.478 59.018 -1.073 0.000 1.735 226 C CB -0.985 26.113 27.740 -1.070 0.000 2.031 226 C HN 0.353 nan 8.230 nan 0.000 0.474 227 I N 1.779 122.044 120.570 -0.507 0.000 2.179 227 I HA -0.295 3.877 4.170 0.004 0.000 0.242 227 I C 2.647 178.621 176.117 -0.239 0.000 1.088 227 I CA 2.213 63.346 61.300 -0.278 0.000 1.357 227 I CB -0.499 37.423 38.000 -0.131 0.000 1.051 227 I HN 0.468 nan 8.210 nan 0.000 0.409 228 M N -0.316 119.143 119.600 -0.235 0.000 2.319 228 M HA -0.104 4.378 4.480 0.004 0.000 0.265 228 M C 2.224 178.352 176.300 -0.287 0.000 1.068 228 M CA 1.624 56.803 55.300 -0.201 0.000 1.118 228 M CB -0.463 32.054 32.600 -0.137 0.000 1.395 228 M HN 0.215 nan 8.290 nan 0.000 0.435 229 L N 0.717 121.682 121.223 -0.430 0.000 2.049 229 L HA 0.067 4.409 4.340 0.004 0.000 0.203 229 L C 1.857 178.566 176.870 -0.268 0.000 1.074 229 L CA 1.862 56.421 54.840 -0.467 0.000 0.749 229 L CB -0.701 40.932 42.059 -0.709 0.000 0.907 229 L HN 0.197 nan 8.230 nan 0.000 0.439 230 F N -0.538 119.255 119.950 -0.261 0.000 2.456 230 F HA 0.060 4.589 4.527 0.003 0.000 0.298 230 F C 2.495 178.203 175.800 -0.153 0.000 1.104 230 F CA 0.743 58.610 58.000 -0.221 0.000 1.435 230 F CB -1.168 37.668 39.000 -0.272 0.000 1.078 230 F HN 0.411 nan 8.300 nan 0.000 0.546 231 S N -2.276 113.436 115.700 0.021 0.000 2.649 231 S HA 0.233 4.705 4.470 0.004 0.000 0.246 231 S C 1.042 175.629 174.600 -0.022 0.000 1.057 231 S CA -0.211 57.999 58.200 0.018 0.000 1.051 231 S CB -0.106 63.112 63.200 0.029 0.000 1.018 231 S HN 0.260 nan 8.310 nan 0.000 0.569 232 M N 0.624 120.168 119.600 -0.093 0.000 2.414 232 M HA 0.353 4.835 4.480 0.004 0.000 0.357 232 M C -0.521 175.644 176.300 -0.224 0.000 1.059 232 M CA -0.127 55.101 55.300 -0.121 0.000 0.959 232 M CB 0.578 33.112 32.600 -0.110 0.000 1.522 232 M HN 0.030 nan 8.290 nan 0.000 0.551 233 Q N 1.226 120.839 119.800 -0.312 0.000 2.434 233 Q HA -0.157 4.186 4.340 0.004 0.000 0.299 233 Q C -0.804 174.644 176.000 -0.920 0.000 1.286 233 Q CA 0.865 56.255 55.803 -0.689 0.000 0.872 233 Q CB -1.382 27.087 28.738 -0.449 0.000 1.193 233 Q HN 0.197 nan 8.270 nan 0.000 0.466 234 K N 0.737 120.767 120.400 -0.615 0.000 2.231 234 K HA 0.146 4.468 4.320 0.004 0.000 0.255 234 K C 0.049 176.412 176.600 -0.395 0.000 1.108 234 K CA -0.359 55.675 56.287 -0.423 0.000 0.997 234 K CB 0.053 32.408 32.500 -0.242 0.000 1.549 234 K HN 0.221 nan 8.250 nan 0.000 0.419 235 Y N 0.187 120.406 120.300 -0.135 0.000 2.569 235 Y HA -0.174 4.379 4.550 0.006 0.000 0.293 235 Y C 2.076 177.897 175.900 -0.130 0.000 1.144 235 Y CA 0.819 58.801 58.100 -0.197 0.000 1.321 235 Y CB -0.418 37.988 38.460 -0.090 0.000 0.982 235 Y HN 0.420 nan 8.280 nan 0.000 0.558 236 S N -0.732 114.982 115.700 0.023 0.000 2.603 236 S HA 0.336 4.808 4.470 0.004 0.000 0.220 236 S C 1.113 175.708 174.600 -0.008 0.000 0.967 236 S CA -0.120 58.093 58.200 0.021 0.000 0.920 236 S CB -0.567 62.628 63.200 -0.008 0.000 0.773 236 S HN 0.239 nan 8.310 nan 0.000 0.529 237 A N 1.343 124.124 122.820 -0.065 0.000 2.483 237 A HA 0.552 4.875 4.320 0.004 0.000 0.238 237 A C -0.483 177.123 177.584 0.036 0.000 1.070 237 A CA -0.087 51.897 52.037 -0.089 0.000 0.770 237 A CB -0.187 18.691 19.000 -0.204 0.000 1.008 237 A HN 0.625 nan 8.150 nan 0.000 0.497 238 F N 2.804 122.675 119.950 -0.132 0.000 2.872 238 F HA 0.401 4.930 4.527 0.002 0.000 0.365 238 F C -2.679 173.091 175.800 -0.051 0.000 1.296 238 F CA -2.362 55.601 58.000 -0.062 0.000 1.199 238 F CB 1.600 40.606 39.000 0.010 0.000 1.687 238 F HN 0.282 nan 8.300 nan 0.000 0.604 239 P HA 0.059 nan 4.420 nan 0.000 0.262 239 P C -0.895 176.266 177.300 -0.233 0.000 1.199 239 P CA 0.389 63.343 63.100 -0.244 0.000 0.763 239 P CB 0.860 32.359 31.700 -0.335 0.000 0.790 240 V N 4.704 124.588 119.914 -0.051 0.000 2.350 240 V HA 0.282 4.404 4.120 0.004 0.000 0.285 240 V C 0.372 176.524 176.094 0.097 0.000 1.014 240 V CA -0.398 61.923 62.300 0.035 0.000 0.831 240 V CB 1.268 33.175 31.823 0.141 0.000 1.000 240 V HN 0.588 nan 8.190 nan 0.000 0.433 241 D N 2.856 123.350 120.400 0.156 0.000 2.666 241 D HA 0.214 4.857 4.640 0.004 0.000 0.252 241 D C 1.321 177.725 176.300 0.173 0.000 1.143 241 D CA 0.337 54.452 54.000 0.191 0.000 1.096 241 D CB 1.352 42.339 40.800 0.311 0.000 1.260 241 D HN 0.414 nan 8.370 nan 0.000 0.633 242 T N -3.169 111.439 114.554 0.090 0.000 2.867 242 T HA -0.104 4.248 4.350 0.004 0.000 0.268 242 T C 1.785 176.476 174.700 -0.016 0.000 1.057 242 T CA 0.693 62.769 62.100 -0.041 0.000 1.136 242 T CB -0.750 67.982 68.868 -0.226 0.000 0.874 242 T HN 0.538 nan 8.240 nan 0.000 0.466 243 W N 0.966 122.369 121.300 0.171 0.000 2.379 243 W HA 0.066 4.728 4.660 0.003 0.000 0.307 243 W C 2.650 179.265 176.519 0.159 0.000 1.200 243 W CA 0.183 57.591 57.345 0.104 0.000 1.297 243 W CB -0.455 28.973 29.460 -0.053 0.000 1.140 243 W HN 0.040 nan 8.180 nan 0.000 0.507 244 V N 0.842 121.049 119.914 0.488 0.000 2.515 244 V HA -0.302 3.820 4.120 0.004 0.000 0.250 244 V C 2.256 178.532 176.094 0.304 0.000 1.058 244 V CA 2.010 64.518 62.300 0.347 0.000 1.064 244 V CB -0.815 31.121 31.823 0.189 0.000 0.675 244 V HN 0.188 nan 8.190 nan 0.000 0.461 245 K N 0.382 120.934 120.400 0.253 0.000 2.057 245 K HA -0.212 4.110 4.320 0.004 0.000 0.207 245 K C 2.215 178.937 176.600 0.204 0.000 1.049 245 K CA 1.543 57.959 56.287 0.215 0.000 0.931 245 K CB -0.078 32.507 32.500 0.142 0.000 0.714 245 K HN 0.415 nan 8.250 nan 0.000 0.440 246 K N 0.146 120.658 120.400 0.187 0.000 2.002 246 K HA -0.100 4.223 4.320 0.004 0.000 0.209 246 K C 2.231 178.960 176.600 0.215 0.000 1.048 246 K CA 1.307 57.697 56.287 0.171 0.000 0.930 246 K CB -0.233 32.366 32.500 0.165 0.000 0.714 246 K HN 0.192 nan 8.250 nan 0.000 0.438 247 A N 1.001 123.982 122.820 0.268 0.000 1.940 247 A HA -0.212 4.111 4.320 0.004 0.000 0.219 247 A C 2.101 179.868 177.584 0.305 0.000 1.176 247 A CA 1.637 53.835 52.037 0.269 0.000 0.631 247 A CB -0.384 18.794 19.000 0.296 0.000 0.814 247 A HN 0.194 nan 8.150 nan 0.000 0.446 248 M N -1.028 118.792 119.600 0.366 0.000 2.156 248 M HA 0.068 4.550 4.480 0.004 0.000 0.264 248 M C 2.165 178.689 176.300 0.375 0.000 1.067 248 M CA 1.535 57.118 55.300 0.472 0.000 1.131 248 M CB -0.516 32.379 32.600 0.492 0.000 1.368 248 M HN 0.434 nan 8.290 nan 0.000 0.416 249 M N -1.937 117.811 119.600 0.246 0.000 2.132 249 M HA -0.152 4.331 4.480 0.004 0.000 0.263 249 M C 2.332 178.713 176.300 0.136 0.000 1.065 249 M CA 1.649 57.047 55.300 0.163 0.000 1.122 249 M CB -0.614 32.053 32.600 0.113 0.000 1.365 249 M HN 0.352 nan 8.290 nan 0.000 0.411 250 S N 0.684 116.463 115.700 0.133 0.000 2.382 250 S HA -0.072 4.401 4.470 0.004 0.000 0.228 250 S C 1.734 176.360 174.600 0.044 0.000 1.027 250 S CA 1.102 59.354 58.200 0.087 0.000 0.991 250 S CB -0.081 63.177 63.200 0.097 0.000 0.823 250 S HN 0.390 nan 8.310 nan 0.000 0.469 251 L N -1.116 120.131 121.223 0.040 0.000 2.130 251 L HA 0.157 4.499 4.340 0.004 0.000 0.200 251 L C 1.213 177.915 176.870 -0.279 0.000 1.075 251 L CA 0.823 55.561 54.840 -0.170 0.000 0.768 251 L CB -0.317 41.562 42.059 -0.301 0.000 0.933 251 L HN 0.333 nan 8.230 nan 0.000 0.451 252 Y N -0.955 119.447 120.300 0.169 0.000 2.583 252 Y HA 0.224 4.777 4.550 0.005 0.000 0.294 252 Y C 0.993 176.945 175.900 0.087 0.000 1.170 252 Y CA -0.550 57.656 58.100 0.176 0.000 1.265 252 Y CB -0.097 38.576 38.460 0.356 0.000 1.119 252 Y HN -0.185 nan 8.280 nan 0.000 0.522 253 V N -0.075 119.919 119.914 0.134 0.000 4.075 253 V HA -0.369 3.753 4.120 0.004 0.000 0.218 253 V C 0.989 177.102 176.094 0.032 0.000 0.527 253 V CA 0.421 62.762 62.300 0.068 0.000 0.911 253 V CB -2.484 29.363 31.823 0.040 0.000 0.963 253 V HN 0.491 nan 8.190 nan 0.000 1.147 254 A N 1.601 124.450 122.820 0.049 0.000 2.492 254 A HA 0.547 4.869 4.320 0.004 0.000 0.254 254 A C -0.726 176.833 177.584 -0.043 0.000 1.091 254 A CA -0.634 51.350 52.037 -0.088 0.000 0.768 254 A CB 0.115 19.071 19.000 -0.073 0.000 1.028 254 A HN 0.520 nan 8.150 nan 0.000 0.498 255 P HA 0.062 nan 4.420 nan 0.000 0.274 255 P C -0.605 176.683 177.300 -0.019 0.000 1.231 255 P CA -0.329 62.747 63.100 -0.040 0.000 0.790 255 P CB 0.579 32.247 31.700 -0.054 0.000 0.951 256 D N 1.634 122.033 120.400 -0.001 0.000 2.359 256 D HA 0.136 4.778 4.640 0.004 0.000 0.273 256 D C 0.080 176.384 176.300 0.007 0.000 1.362 256 D CA 0.218 54.225 54.000 0.012 0.000 1.010 256 D CB -0.495 40.312 40.800 0.013 0.000 1.090 256 D HN 0.128 nan 8.370 nan 0.000 0.521 257 V N 0.635 120.557 119.914 0.013 0.000 3.182 257 V HA 0.676 4.798 4.120 0.004 0.000 0.311 257 V C 0.469 176.583 176.094 0.033 0.000 1.221 257 V CA -0.806 61.501 62.300 0.013 0.000 1.060 257 V CB 0.863 32.685 31.823 -0.002 0.000 1.164 257 V HN 0.466 nan 8.190 nan 0.000 0.466 258 S N -0.017 115.702 115.700 0.033 0.000 2.572 258 S HA 0.220 4.692 4.470 0.004 0.000 0.267 258 S C 1.007 175.647 174.600 0.068 0.000 1.361 258 S CA -0.038 58.189 58.200 0.045 0.000 1.009 258 S CB -0.021 63.203 63.200 0.039 0.000 0.888 258 S HN 0.751 nan 8.310 nan 0.000 0.553 259 L N 0.835 122.104 121.223 0.077 0.000 2.093 259 L HA -0.098 4.245 4.340 0.004 0.000 0.208 259 L C 2.790 179.728 176.870 0.114 0.000 1.085 259 L CA 1.766 56.668 54.840 0.104 0.000 0.755 259 L CB -0.701 41.416 42.059 0.096 0.000 0.904 259 L HN 0.879 nan 8.230 nan 0.000 0.435 260 K N 1.158 121.611 120.400 0.089 0.000 2.063 260 K HA -0.220 4.103 4.320 0.004 0.000 0.208 260 K C 2.085 178.734 176.600 0.082 0.000 1.048 260 K CA 1.600 57.936 56.287 0.083 0.000 0.928 260 K CB 0.046 32.583 32.500 0.063 0.000 0.713 260 K HN 0.207 nan 8.250 nan 0.000 0.442 261 K N 0.351 120.795 120.400 0.072 0.000 2.148 261 K HA -0.018 4.304 4.320 0.004 0.000 0.204 261 K C 2.078 178.745 176.600 0.112 0.000 1.050 261 K CA 1.203 57.530 56.287 0.067 0.000 0.942 261 K CB -0.006 32.515 32.500 0.034 0.000 0.724 261 K HN 0.215 nan 8.250 nan 0.000 0.446 262 I N 0.568 121.225 120.570 0.145 0.000 2.353 262 I HA -0.230 3.942 4.170 0.004 0.000 0.248 262 I C 2.616 178.902 176.117 0.282 0.000 1.119 262 I CA 0.897 62.337 61.300 0.234 0.000 1.417 262 I CB -0.176 37.974 38.000 0.251 0.000 1.078 262 I HN 0.162 nan 8.210 nan 0.000 0.421 263 R N 1.138 121.784 120.500 0.244 0.000 2.075 263 R HA -0.182 4.161 4.340 0.004 0.000 0.232 263 R C 1.798 178.139 176.300 0.068 0.000 1.126 263 R CA 1.851 58.106 56.100 0.258 0.000 0.963 263 R CB -0.119 30.291 30.300 0.184 0.000 0.858 263 R HN 0.245 nan 8.270 nan 0.000 0.435 264 D N -0.010 120.421 120.400 0.052 0.000 2.144 264 D HA -0.179 4.464 4.640 0.004 0.000 0.199 264 D C 1.537 177.814 176.300 -0.038 0.000 0.984 264 D CA 0.993 54.990 54.000 -0.004 0.000 0.834 264 D CB -0.279 40.534 40.800 0.021 0.000 0.955 264 D HN 0.207 nan 8.370 nan 0.000 0.465 265 F N 1.411 121.267 119.950 -0.158 0.000 2.186 265 F HA 0.026 4.556 4.527 0.005 0.000 0.299 265 F C 2.179 177.715 175.800 -0.440 0.000 1.090 265 F CA 1.551 59.408 58.000 -0.239 0.000 1.307 265 F CB -0.429 38.472 39.000 -0.165 0.000 1.019 265 F HN -0.064 nan 8.300 nan 0.000 0.489 266 G N 0.227 108.633 108.800 -0.656 0.000 2.394 266 G HA2 -0.194 3.768 3.960 0.004 0.000 0.214 266 G HA3 -0.194 3.768 3.960 0.004 0.000 0.214 266 G C 1.818 176.141 174.900 -0.961 0.000 1.176 266 G CA 0.482 44.802 45.100 -1.300 0.000 0.786 266 G HN 0.307 nan 8.290 nan 0.000 0.533 267 R N 0.075 120.224 120.500 -0.586 0.000 2.120 267 R HA -0.013 4.329 4.340 0.004 0.000 0.234 267 R C 2.360 178.480 176.300 -0.301 0.000 1.123 267 R CA 1.003 56.928 56.100 -0.292 0.000 0.975 267 R CB -0.188 30.020 30.300 -0.153 0.000 0.866 267 R HN 0.268 nan 8.270 nan 0.000 0.446 268 E N 1.381 121.356 120.200 -0.374 0.000 2.072 268 E HA -0.183 4.169 4.350 0.004 0.000 0.191 268 E C 1.762 178.093 176.600 -0.449 0.000 0.985 268 E CA 1.241 57.444 56.400 -0.329 0.000 0.801 268 E CB 0.133 29.669 29.700 -0.274 0.000 0.750 268 E HN 0.214 nan 8.360 nan 0.000 0.452 269 K N -0.920 119.013 120.400 -0.778 0.000 2.116 269 K HA -0.065 4.258 4.320 0.004 0.000 0.203 269 K C 1.655 177.772 176.600 -0.805 0.000 1.052 269 K CA 0.890 56.599 56.287 -0.964 0.000 0.952 269 K CB -0.002 31.532 32.500 -1.610 0.000 0.729 269 K HN 0.013 nan 8.250 nan 0.000 0.446 270 F N 0.187 119.954 119.950 -0.304 0.000 2.717 270 F HA 0.301 4.829 4.527 0.003 0.000 0.295 270 F C 1.574 177.324 175.800 -0.082 0.000 1.117 270 F CA 0.274 58.182 58.000 -0.152 0.000 1.361 270 F CB -0.211 38.728 39.000 -0.102 0.000 1.112 270 F HN 0.251 nan 8.300 nan 0.000 0.594 271 G N 0.717 109.526 108.800 0.016 0.000 2.651 271 G HA2 -0.387 3.575 3.960 0.004 0.000 0.315 271 G HA3 -0.387 3.575 3.960 0.004 0.000 0.315 271 G C 1.391 176.342 174.900 0.084 0.000 1.258 271 G CA 0.661 45.773 45.100 0.020 0.000 1.002 271 G HN 0.203 nan 8.290 nan 0.000 0.551 272 S N 0.432 116.189 115.700 0.094 0.000 2.537 272 S HA 0.101 4.573 4.470 0.004 0.000 0.240 272 S C 1.883 176.618 174.600 0.225 0.000 0.981 272 S CA 1.353 59.639 58.200 0.143 0.000 0.948 272 S CB -0.198 63.075 63.200 0.122 0.000 0.759 272 S HN 0.444 nan 8.310 nan 0.000 0.531 273 L N 0.160 121.521 121.223 0.230 0.000 2.808 273 L HA 0.233 4.575 4.340 0.004 0.000 0.246 273 L C 1.698 178.733 176.870 0.276 0.000 1.153 273 L CA -0.033 55.009 54.840 0.337 0.000 0.956 273 L CB -0.060 42.139 42.059 0.233 0.000 1.270 273 L HN 0.147 nan 8.230 nan 0.000 0.528 274 S N 1.113 116.956 115.700 0.239 0.000 2.365 274 S HA -0.187 4.286 4.470 0.004 0.000 0.225 274 S C 2.106 176.842 174.600 0.228 0.000 1.039 274 S CA 1.862 60.238 58.200 0.292 0.000 1.033 274 S CB -0.351 62.999 63.200 0.251 0.000 0.887 274 S HN 0.644 nan 8.310 nan 0.000 0.447 275 G N 0.562 109.368 108.800 0.010 0.000 2.418 275 G HA2 -0.153 3.809 3.960 0.004 0.000 0.217 275 G HA3 -0.153 3.809 3.960 0.004 0.000 0.217 275 G C 1.094 175.831 174.900 -0.272 0.000 1.158 275 G CA 0.710 45.686 45.100 -0.207 0.000 0.771 275 G HN 0.492 nan 8.290 nan 0.000 0.545 276 F N 1.710 121.651 119.950 -0.015 0.000 2.146 276 F HA 0.139 4.667 4.527 0.001 0.000 0.298 276 F C 3.046 178.801 175.800 -0.076 0.000 1.096 276 F CA 0.698 58.637 58.000 -0.102 0.000 1.275 276 F CB -0.722 38.250 39.000 -0.048 0.000 1.008 276 F HN 0.232 nan 8.300 nan 0.000 0.480 277 A N 0.628 123.537 122.820 0.148 0.000 1.883 277 A HA -0.302 4.021 4.320 0.004 0.000 0.217 277 A C 2.140 179.755 177.584 0.051 0.000 1.186 277 A CA 2.134 54.153 52.037 -0.029 0.000 0.624 277 A CB -1.039 17.497 19.000 -0.774 0.000 0.822 277 A HN 0.496 nan 8.150 nan 0.000 0.444 278 Q N -0.971 118.849 119.800 0.033 0.000 2.224 278 Q HA -0.143 4.200 4.340 0.004 0.000 0.203 278 Q C 1.835 177.843 176.000 0.013 0.000 0.970 278 Q CA 1.967 57.706 55.803 -0.107 0.000 0.865 278 Q CB -0.433 27.938 28.738 -0.612 0.000 0.922 278 Q HN 0.553 nan 8.270 nan 0.000 0.445 279 Q N -0.414 119.366 119.800 -0.033 0.000 2.046 279 Q HA -0.095 4.247 4.340 0.004 0.000 0.200 279 Q C 1.372 177.440 176.000 0.113 0.000 0.975 279 Q CA 1.680 57.478 55.803 -0.009 0.000 0.836 279 Q CB -0.397 28.238 28.738 -0.172 0.000 0.896 279 Q HN 0.612 nan 8.270 nan 0.000 0.428 280 Y N -0.643 119.782 120.300 0.209 0.000 2.145 280 Y HA -0.217 4.335 4.550 0.004 0.000 0.286 280 Y C 1.914 177.988 175.900 0.291 0.000 1.145 280 Y CA 0.823 59.078 58.100 0.257 0.000 1.148 280 Y CB -0.591 37.971 38.460 0.169 0.000 0.981 280 Y HN 0.126 nan 8.280 nan 0.000 0.507 281 L N -1.030 120.419 121.223 0.376 0.000 1.989 281 L HA -0.251 4.091 4.340 0.004 0.000 0.211 281 L C 2.310 179.379 176.870 0.331 0.000 1.071 281 L CA 1.619 56.650 54.840 0.318 0.000 0.749 281 L CB -1.648 40.587 42.059 0.294 0.000 0.890 281 L HN 0.245 nan 8.230 nan 0.000 0.431 282 F N -1.111 118.950 119.950 0.185 0.000 2.069 282 F HA -0.338 4.192 4.527 0.006 0.000 0.298 282 F C 2.654 178.545 175.800 0.151 0.000 1.113 282 F CA 1.733 59.831 58.000 0.164 0.000 1.214 282 F CB -0.661 38.416 39.000 0.127 0.000 0.978 282 F HN 0.167 nan 8.300 nan 0.000 0.474 283 Y N -0.179 120.240 120.300 0.198 0.000 2.081 283 Y HA -0.338 4.215 4.550 0.005 0.000 0.280 283 Y C 2.410 178.321 175.900 0.018 0.000 1.163 283 Y CA 2.129 60.293 58.100 0.107 0.000 1.135 283 Y CB -1.496 37.117 38.460 0.256 0.000 0.970 283 Y HN 0.333 nan 8.280 nan 0.000 0.498 284 Y N 0.158 120.447 120.300 -0.018 0.000 2.145 284 Y HA -0.163 4.389 4.550 0.004 0.000 0.286 284 Y C 2.520 178.141 175.900 -0.465 0.000 1.145 284 Y CA 1.939 59.803 58.100 -0.394 0.000 1.148 284 Y CB -0.911 37.439 38.460 -0.183 0.000 0.981 284 Y HN 0.146 nan 8.280 nan 0.000 0.507 285 A N 0.555 123.311 122.820 -0.107 0.000 1.883 285 A HA -0.259 4.064 4.320 0.004 0.000 0.217 285 A C 2.375 179.541 177.584 -0.696 0.000 1.186 285 A CA 2.119 54.050 52.037 -0.177 0.000 0.624 285 A CB -0.861 18.189 19.000 0.084 0.000 0.822 285 A HN 0.561 nan 8.150 nan 0.000 0.444 286 R N -0.742 119.072 120.500 -1.144 0.000 2.073 286 R HA -0.095 4.247 4.340 0.004 0.000 0.229 286 R C 1.851 177.574 176.300 -0.962 0.000 1.120 286 R CA 1.373 56.449 56.100 -1.707 0.000 0.967 286 R CB -0.154 29.128 30.300 -1.696 0.000 0.862 286 R HN 0.446 nan 8.270 nan 0.000 0.436 287 E N 0.308 120.074 120.200 -0.723 0.000 2.268 287 E HA -0.097 4.255 4.350 0.004 0.000 0.195 287 E C 0.789 177.061 176.600 -0.548 0.000 0.995 287 E CA 0.721 56.804 56.400 -0.530 0.000 0.836 287 E CB -0.016 29.410 29.700 -0.457 0.000 0.763 287 E HN 0.424 nan 8.360 nan 0.000 0.491 288 N N 1.215 119.487 118.700 -0.713 0.000 2.236 288 N HA -0.048 4.695 4.740 0.004 0.000 0.196 288 N C 0.027 175.344 175.510 -0.322 0.000 1.114 288 N CA -0.077 52.624 53.050 -0.582 0.000 0.859 288 N CB 0.112 38.069 38.487 -0.884 0.000 0.982 288 N HN 0.097 nan 8.380 nan 0.000 0.493 289 N N 2.050 120.568 118.700 -0.303 0.000 2.678 289 N HA -0.174 4.569 4.740 0.004 0.000 0.268 289 N C -0.125 175.448 175.510 0.105 0.000 1.010 289 N CA 0.283 53.322 53.050 -0.018 0.000 0.784 289 N CB -1.064 37.446 38.487 0.038 0.000 0.905 289 N HN 0.491 nan 8.380 nan 0.000 0.552 290 I N -2.651 118.001 120.570 0.137 0.000 2.938 290 I HA 0.406 4.578 4.170 0.004 0.000 0.285 290 I C 0.615 176.831 176.117 0.165 0.000 1.182 290 I CA -0.345 61.035 61.300 0.133 0.000 1.388 290 I CB 0.791 38.878 38.000 0.144 0.000 1.390 290 I HN 0.300 nan 8.210 nan 0.000 0.600 291 Q N 4.543 124.402 119.800 0.098 0.000 2.605 291 Q HA 0.673 5.016 4.340 0.004 0.000 0.296 291 Q C -0.705 175.328 176.000 0.055 0.000 1.056 291 Q CA -0.652 55.191 55.803 0.067 0.000 0.778 291 Q CB 1.304 nan 28.738 nan 0.000 1.497 291 Q HN 0.929 nan 8.270 nan 0.000 0.443 292 L N 0.000 121.246 121.223 0.039 0.000 2.949 292 L HA 0.000 4.342 4.340 0.004 0.000 0.249 292 L CA 0.000 54.861 54.840 0.036 0.000 0.813 292 L CB 0.000 42.075 42.059 0.026 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502