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 3mil_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYEKFLLFG DSITEFAFNT RPIEDGKDQY ALGAALVNEY TRKMDILQRG DATA SEQUENCE FKGYTSRWAL KILPEILKHE SNIVMATIFL GANDACSAGP QSVPLPEFID DATA SEQUENCE NIRQMVSLMK SYHIRPIIIG PGLVDREKWE KEKSEEIALG YFRTNENFAI DATA SEQUENCE YSDALAKLAN EEKVPFVALN KAFQQEGGDA WQQLLTDGLH FSGKGYKIFH DATA SEQUENCE DELLKVIETF YPQYHPKNMQ YKLKDWRDVL DDGSNIMSLE 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 0.000 176.427 176.300 0.211 0.000 1.140 1 M CA 0.000 55.386 55.300 0.143 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 D N 1.005 121.488 120.400 0.139 0.000 2.347 2 D HA 0.335 4.928 4.640 -0.078 0.000 0.235 2 D C -1.197 175.204 176.300 0.169 0.000 1.149 2 D CA 0.249 54.340 54.000 0.150 0.000 0.850 2 D CB 0.704 41.552 40.800 0.081 0.000 1.061 2 D HN 0.143 nan 8.370 nan 0.000 0.487 3 Y N 1.736 122.051 120.300 0.024 0.000 2.323 3 Y HA 0.207 4.715 4.550 -0.070 0.000 0.331 3 Y C 1.066 176.983 175.900 0.027 0.000 1.092 3 Y CA -0.583 57.536 58.100 0.032 0.000 1.150 3 Y CB 1.055 39.531 38.460 0.026 0.000 1.200 3 Y HN 0.261 nan 8.280 nan 0.000 0.472 4 E N 1.946 122.232 120.200 0.144 0.000 2.374 4 E HA 0.293 4.596 4.350 -0.078 0.000 0.260 4 E C -0.834 175.807 176.600 0.068 0.000 1.101 4 E CA -0.626 55.819 56.400 0.074 0.000 0.907 4 E CB 0.676 30.396 29.700 0.035 0.000 1.014 4 E HN 0.268 nan 8.360 nan 0.000 0.427 5 K N 1.122 121.523 120.400 0.001 0.000 2.270 5 K HA 0.364 4.637 4.320 -0.078 0.000 0.255 5 K C -1.380 175.224 176.600 0.007 0.000 0.936 5 K CA -0.658 55.637 56.287 0.014 0.000 0.809 5 K CB 0.889 33.395 32.500 0.009 0.000 1.131 5 K HN 0.287 nan 8.250 nan 0.000 0.427 6 F N 4.400 124.243 119.950 -0.177 0.000 2.347 6 F HA 0.421 4.900 4.527 -0.080 0.000 0.366 6 F C -1.209 174.529 175.800 -0.104 0.000 1.107 6 F CA -2.091 55.787 58.000 -0.203 0.000 1.058 6 F CB 0.348 39.151 39.000 -0.330 0.000 1.236 6 F HN 0.375 nan 8.300 nan 0.000 0.456 7 L N 7.335 128.670 121.223 0.187 0.000 2.305 7 L HA 0.458 4.750 4.340 -0.078 0.000 0.281 7 L C -1.397 175.454 176.870 -0.031 0.000 1.085 7 L CA -0.121 54.737 54.840 0.030 0.000 0.813 7 L CB 0.742 42.823 42.059 0.036 0.000 1.157 7 L HN 0.531 nan 8.230 nan 0.000 0.436 8 L N 6.336 127.516 121.223 -0.072 0.000 2.277 8 L HA 0.409 4.702 4.340 -0.078 0.000 0.284 8 L C -0.939 176.029 176.870 0.165 0.000 1.028 8 L CA -0.294 54.535 54.840 -0.019 0.000 0.835 8 L CB 0.797 42.788 42.059 -0.112 0.000 1.215 8 L HN 0.534 nan 8.230 nan 0.000 0.425 9 F N 2.773 122.761 119.950 0.063 0.000 2.467 9 F HA 0.859 5.338 4.527 -0.080 0.000 0.336 9 F C 0.363 176.245 175.800 0.137 0.000 1.123 9 F CA -0.327 57.730 58.000 0.096 0.000 0.964 9 F CB 1.682 40.746 39.000 0.108 0.000 1.136 9 F HN 0.489 nan 8.300 nan 0.000 0.447 10 G N 4.575 113.135 108.800 -0.400 0.000 2.392 10 G HA2 0.279 4.192 3.960 -0.078 0.000 0.260 10 G HA3 0.279 4.192 3.960 -0.078 0.000 0.260 10 G C -1.623 173.104 174.900 -0.288 0.000 1.226 10 G CA -0.172 44.733 45.100 -0.325 0.000 0.913 10 G HN 0.657 nan 8.290 nan 0.000 0.483 11 D N -1.014 119.224 120.400 -0.269 0.000 2.509 11 D HA 0.450 5.042 4.640 -0.078 0.000 0.275 11 D C 2.155 178.266 176.300 -0.315 0.000 1.189 11 D CA 0.987 54.854 54.000 -0.222 0.000 1.098 11 D CB -0.225 40.443 40.800 -0.221 0.000 1.177 11 D HN 0.774 nan 8.370 nan 0.000 0.599 12 S N -0.588 114.889 115.700 -0.371 0.000 2.402 12 S HA -0.194 4.229 4.470 -0.078 0.000 0.233 12 S C 2.090 176.260 174.600 -0.716 0.000 1.030 12 S CA 0.992 58.730 58.200 -0.771 0.000 1.003 12 S CB -1.035 61.681 63.200 -0.808 0.000 0.813 12 S HN 0.511 nan 8.310 nan 0.000 0.477 13 I N 1.646 121.966 120.570 -0.418 0.000 2.493 13 I HA -0.108 4.015 4.170 -0.078 0.000 0.254 13 I C 2.481 178.646 176.117 0.080 0.000 1.160 13 I CA 1.248 62.416 61.300 -0.221 0.000 1.445 13 I CB -0.704 36.941 38.000 -0.592 0.000 1.086 13 I HN 0.342 nan 8.210 nan 0.000 0.433 14 T N -0.318 114.211 114.554 -0.041 0.000 2.894 14 T HA -0.141 4.162 4.350 -0.078 0.000 0.258 14 T C 1.809 176.506 174.700 -0.005 0.000 1.043 14 T CA 0.982 63.108 62.100 0.044 0.000 1.141 14 T CB -0.087 68.781 68.868 0.001 0.000 0.873 14 T HN 0.369 nan 8.240 nan 0.000 0.449 15 E N 0.179 120.290 120.200 -0.148 0.000 2.118 15 E HA -0.145 4.158 4.350 -0.078 0.000 0.195 15 E C 0.976 177.708 176.600 0.220 0.000 0.992 15 E CA 1.114 57.462 56.400 -0.087 0.000 0.804 15 E CB -0.066 29.509 29.700 -0.208 0.000 0.741 15 E HN 0.393 nan 8.360 nan 0.000 0.458 16 F N -0.293 119.691 119.950 0.056 0.000 2.797 16 F HA 0.309 4.788 4.527 -0.080 0.000 0.302 16 F C 1.819 177.666 175.800 0.078 0.000 1.130 16 F CA 0.153 58.207 58.000 0.090 0.000 1.387 16 F CB -0.600 38.469 39.000 0.116 0.000 1.107 16 F HN 0.047 nan 8.300 nan 0.000 0.577 17 A N -1.103 121.811 122.820 0.157 0.000 2.216 17 A HA -0.044 4.229 4.320 -0.078 0.000 0.214 17 A C 1.451 178.718 177.584 -0.528 0.000 1.160 17 A CA 0.942 52.737 52.037 -0.402 0.000 0.725 17 A CB -1.062 17.719 19.000 -0.365 0.000 0.784 17 A HN 0.317 nan 8.150 nan 0.000 0.472 18 F N -0.965 118.864 119.950 -0.202 0.000 2.678 18 F HA 0.229 4.708 4.527 -0.080 0.000 0.305 18 F C 0.708 176.432 175.800 -0.127 0.000 1.090 18 F CA -0.575 57.317 58.000 -0.180 0.000 1.272 18 F CB 0.290 39.209 39.000 -0.134 0.000 1.060 18 F HN 0.089 nan 8.300 nan 0.000 0.576 19 N N 0.836 119.573 118.700 0.062 0.000 2.408 19 N HA 0.021 4.714 4.740 -0.078 0.000 0.257 19 N C 1.086 176.612 175.510 0.027 0.000 1.064 19 N CA 0.257 53.331 53.050 0.039 0.000 0.952 19 N CB 1.033 39.532 38.487 0.019 0.000 1.093 19 N HN 0.139 nan 8.380 nan 0.000 0.490 20 T N 0.751 115.312 114.554 0.012 0.000 3.113 20 T HA 0.147 4.450 4.350 -0.078 0.000 0.256 20 T C 0.604 175.326 174.700 0.036 0.000 1.131 20 T CA 0.549 62.661 62.100 0.019 0.000 1.074 20 T CB 0.030 68.897 68.868 -0.002 0.000 0.944 20 T HN 0.427 nan 8.240 nan 0.000 0.516 21 R N 1.601 122.116 120.500 0.025 0.000 2.748 21 R HA 0.275 4.568 4.340 -0.078 0.000 0.283 21 R C -2.028 174.277 176.300 0.009 0.000 1.507 21 R CA -1.479 54.632 56.100 0.019 0.000 1.666 21 R CB 1.088 31.390 30.300 0.004 0.000 1.237 21 R HN 0.258 nan 8.270 nan 0.000 0.633 22 P HA -0.060 nan 4.420 nan 0.000 0.229 22 P C 0.309 177.616 177.300 0.011 0.000 1.160 22 P CA 0.936 64.048 63.100 0.020 0.000 0.777 22 P CB 0.265 32.028 31.700 0.106 0.000 0.814 23 I N -4.364 116.222 120.570 0.026 0.000 3.002 23 I HA 0.454 4.577 4.170 -0.078 0.000 0.310 23 I C -0.398 175.727 176.117 0.012 0.000 1.087 23 I CA -1.447 59.867 61.300 0.023 0.000 1.017 23 I CB 2.311 40.336 38.000 0.041 0.000 1.226 23 I HN -0.405 nan 8.210 nan 0.000 0.443 24 E N 1.883 122.088 120.200 0.008 0.000 2.368 24 E HA 0.032 4.335 4.350 -0.078 0.000 0.283 24 E C -0.610 175.994 176.600 0.006 0.000 1.476 24 E CA -0.032 56.370 56.400 0.003 0.000 1.786 24 E CB -0.055 29.644 29.700 -0.001 0.000 1.518 24 E HN 0.666 nan 8.360 nan 0.000 0.456 25 D N -0.729 119.677 120.400 0.010 0.000 2.389 25 D HA 0.053 4.646 4.640 -0.078 0.000 0.206 25 D C 1.403 177.707 176.300 0.008 0.000 1.055 25 D CA 0.407 54.413 54.000 0.009 0.000 0.856 25 D CB 0.241 41.048 40.800 0.013 0.000 0.957 25 D HN 0.240 nan 8.370 nan 0.000 0.509 26 G N 0.372 109.177 108.800 0.008 0.000 2.162 26 G HA2 -0.303 3.610 3.960 -0.078 0.000 0.260 26 G HA3 -0.303 3.610 3.960 -0.078 0.000 0.260 26 G C 0.003 174.909 174.900 0.010 0.000 0.976 26 G CA 0.201 45.305 45.100 0.007 0.000 0.655 26 G HN 0.427 nan 8.290 nan 0.000 0.533 27 K N 1.376 121.786 120.400 0.016 0.000 2.240 27 K HA 0.310 4.583 4.320 -0.078 0.000 0.271 27 K C -0.437 176.180 176.600 0.028 0.000 1.018 27 K CA -0.738 55.561 56.287 0.020 0.000 0.874 27 K CB 1.061 33.573 32.500 0.021 0.000 1.098 27 K HN 0.200 nan 8.250 nan 0.000 0.458 28 D N 3.237 123.654 120.400 0.027 0.000 2.414 28 D HA 0.024 4.617 4.640 -0.078 0.000 0.242 28 D C 0.015 176.347 176.300 0.053 0.000 1.129 28 D CA 0.604 54.624 54.000 0.033 0.000 0.885 28 D CB 1.140 41.953 40.800 0.023 0.000 1.198 28 D HN 0.347 nan 8.370 nan 0.000 0.437 29 Q N 0.737 120.580 119.800 0.071 0.000 2.399 29 Q HA 0.215 4.507 4.340 -0.078 0.000 0.276 29 Q C -0.712 175.371 176.000 0.137 0.000 1.098 29 Q CA -0.981 54.892 55.803 0.117 0.000 0.827 29 Q CB 2.044 30.869 28.738 0.143 0.000 1.386 29 Q HN 0.458 nan 8.270 nan 0.000 0.443 30 Y N 0.781 121.108 120.300 0.045 0.000 2.702 30 Y HA 0.170 4.671 4.550 -0.082 0.000 0.336 30 Y C -0.803 175.115 175.900 0.032 0.000 1.235 30 Y CA 0.183 58.298 58.100 0.024 0.000 1.492 30 Y CB 0.484 38.963 38.460 0.031 0.000 1.308 30 Y HN 0.583 nan 8.280 nan 0.000 0.589 31 A N 7.232 129.724 122.820 -0.546 0.000 2.353 31 A HA 0.384 4.656 4.320 -0.078 0.000 0.299 31 A C 0.172 177.267 177.584 -0.814 0.000 1.089 31 A CA -0.770 50.958 52.037 -0.514 0.000 0.736 31 A CB 1.032 19.808 19.000 -0.373 0.000 1.195 31 A HN 1.008 nan 8.150 nan 0.000 0.447 32 L N 3.869 124.688 121.223 -0.673 0.000 2.021 32 L HA -0.100 4.193 4.340 -0.078 0.000 0.215 32 L C 2.116 178.584 176.870 -0.670 0.000 1.074 32 L CA 3.307 57.852 54.840 -0.491 0.000 0.760 32 L CB -0.684 41.122 42.059 -0.422 0.000 0.889 32 L HN 0.764 nan 8.230 nan 0.000 0.433 33 G N -1.323 106.818 108.800 -1.099 0.000 2.418 33 G HA2 -0.238 3.675 3.960 -0.078 0.000 0.217 33 G HA3 -0.238 3.675 3.960 -0.078 0.000 0.217 33 G C 1.586 175.841 174.900 -1.075 0.000 1.158 33 G CA 0.919 44.937 45.100 -1.803 0.000 0.771 33 G HN 0.713 nan 8.290 nan 0.000 0.545 34 A N 1.191 123.567 122.820 -0.741 0.000 1.898 34 A HA 0.291 4.564 4.320 -0.078 0.000 0.216 34 A C 2.834 180.260 177.584 -0.264 0.000 1.181 34 A CA 2.230 54.084 52.037 -0.306 0.000 0.620 34 A CB -0.837 18.007 19.000 -0.260 0.000 0.819 34 A HN 0.786 nan 8.150 nan 0.000 0.442 35 A N -0.249 122.322 122.820 -0.414 0.000 1.902 35 A HA -0.067 4.206 4.320 -0.078 0.000 0.217 35 A C 2.195 179.743 177.584 -0.060 0.000 1.181 35 A CA 1.543 53.406 52.037 -0.289 0.000 0.623 35 A CB -0.630 18.089 19.000 -0.468 0.000 0.818 35 A HN 0.474 nan 8.150 nan 0.000 0.443 36 L N -0.650 120.563 121.223 -0.016 0.000 2.017 36 L HA -0.178 4.115 4.340 -0.078 0.000 0.208 36 L C 2.574 179.600 176.870 0.260 0.000 1.073 36 L CA 1.294 56.256 54.840 0.203 0.000 0.745 36 L CB -0.588 41.525 42.059 0.090 0.000 0.894 36 L HN 0.258 nan 8.230 nan 0.000 0.432 37 V N 0.128 120.125 119.914 0.138 0.000 2.343 37 V HA -0.306 3.767 4.120 -0.078 0.000 0.247 37 V C 2.231 178.431 176.094 0.177 0.000 1.051 37 V CA 2.185 64.599 62.300 0.191 0.000 1.036 37 V CB -0.770 31.163 31.823 0.183 0.000 0.654 37 V HN 0.519 nan 8.190 nan 0.000 0.451 38 N N 0.924 119.685 118.700 0.101 0.000 2.043 38 N HA -0.246 4.447 4.740 -0.078 0.000 0.193 38 N C 1.950 177.520 175.510 0.099 0.000 1.037 38 N CA 2.113 55.212 53.050 0.082 0.000 0.851 38 N CB -0.280 38.220 38.487 0.022 0.000 1.027 38 N HN 0.733 nan 8.380 nan 0.000 0.422 39 E N -1.805 118.436 120.200 0.069 0.000 2.208 39 E HA -0.198 4.105 4.350 -0.078 0.000 0.193 39 E C 0.671 177.241 176.600 -0.051 0.000 0.988 39 E CA 0.926 57.317 56.400 -0.015 0.000 0.828 39 E CB -0.376 29.274 29.700 -0.084 0.000 0.763 39 E HN 0.559 nan 8.360 nan 0.000 0.478 40 Y N 1.549 121.937 120.300 0.146 0.000 2.493 40 Y HA 0.184 4.693 4.550 -0.068 0.000 0.275 40 Y C 0.744 176.762 175.900 0.196 0.000 1.183 40 Y CA -0.054 58.150 58.100 0.173 0.000 1.258 40 Y CB 0.582 39.160 38.460 0.196 0.000 1.108 40 Y HN -0.106 nan 8.280 nan 0.000 0.521 41 T N 1.047 115.782 114.554 0.303 0.000 2.928 41 T HA 0.054 4.357 4.350 -0.078 0.000 0.305 41 T C 0.803 175.667 174.700 0.274 0.000 1.035 41 T CA 0.160 62.425 62.100 0.275 0.000 1.145 41 T CB 0.149 69.147 68.868 0.218 0.000 0.963 41 T HN 0.587 nan 8.240 nan 0.000 0.545 42 R N 2.186 122.837 120.500 0.253 0.000 3.863 42 R HA -0.212 4.081 4.340 -0.078 0.000 0.313 42 R C 0.921 177.206 176.300 -0.025 0.000 1.202 42 R CA 1.596 57.735 56.100 0.065 0.000 0.852 42 R CB -1.139 28.966 30.300 -0.325 0.000 1.292 42 R HN 0.669 nan 8.270 nan 0.000 0.519 43 K N -1.158 119.325 120.400 0.139 0.000 2.494 43 K HA 0.314 4.587 4.320 -0.078 0.000 0.201 43 K C 0.422 177.114 176.600 0.153 0.000 1.338 43 K CA 0.424 56.795 56.287 0.140 0.000 0.935 43 K CB 0.673 33.355 32.500 0.304 0.000 1.514 43 K HN 0.057 nan 8.250 nan 0.000 0.490 44 M N 1.351 121.136 119.600 0.309 0.000 2.365 44 M HA 0.252 4.685 4.480 -0.078 0.000 0.287 44 M C -2.172 174.299 176.300 0.286 0.000 1.154 44 M CA -0.622 54.825 55.300 0.245 0.000 0.941 44 M CB 2.381 35.010 32.600 0.049 0.000 1.704 44 M HN -0.136 nan 8.290 nan 0.000 0.479 45 D N 4.064 124.621 120.400 0.261 0.000 2.302 45 D HA 0.337 4.930 4.640 -0.078 0.000 0.248 45 D C -0.460 175.881 176.300 0.068 0.000 1.094 45 D CA 0.151 54.231 54.000 0.133 0.000 0.897 45 D CB 1.189 42.020 40.800 0.051 0.000 1.200 45 D HN 0.418 nan 8.370 nan 0.000 0.429 46 I N 2.816 123.418 120.570 0.052 0.000 2.304 46 I HA 0.155 4.277 4.170 -0.078 0.000 0.291 46 I C 0.064 176.174 176.117 -0.012 0.000 1.018 46 I CA -0.715 60.591 61.300 0.010 0.000 1.260 46 I CB 0.610 38.652 38.000 0.069 0.000 1.390 46 I HN 0.143 nan 8.210 nan 0.000 0.475 47 L N 7.251 128.448 121.223 -0.043 0.000 2.277 47 L HA 0.342 4.635 4.340 -0.078 0.000 0.284 47 L C 0.089 176.928 176.870 -0.051 0.000 1.028 47 L CA -0.004 54.806 54.840 -0.050 0.000 0.835 47 L CB 0.956 42.994 42.059 -0.034 0.000 1.215 47 L HN 0.602 nan 8.230 nan 0.000 0.425 48 Q N 5.194 124.949 119.800 -0.074 0.000 2.296 48 Q HA 0.358 4.651 4.340 -0.078 0.000 0.257 48 Q C -0.857 175.075 176.000 -0.113 0.000 0.942 48 Q CA -0.508 55.255 55.803 -0.067 0.000 0.939 48 Q CB 0.619 29.287 28.738 -0.116 0.000 1.198 48 Q HN 0.516 nan 8.270 nan 0.000 0.429 49 R N 3.253 123.709 120.500 -0.074 0.000 2.629 49 R HA 0.339 4.632 4.340 -0.078 0.000 0.277 49 R C -0.654 175.433 176.300 -0.356 0.000 1.637 49 R CA -0.264 55.757 56.100 -0.132 0.000 1.663 49 R CB 1.375 31.842 30.300 0.278 0.000 1.228 49 R HN 0.694 nan 8.270 nan 0.000 0.632 50 G N 0.675 109.063 108.800 -0.687 0.000 2.388 50 G HA2 0.664 4.577 3.960 -0.078 0.000 0.330 50 G HA3 0.664 4.577 3.960 -0.078 0.000 0.330 50 G C -0.942 173.299 174.900 -1.098 0.000 1.142 50 G CA -0.303 44.408 45.100 -0.648 0.000 0.908 50 G HN 0.178 nan 8.290 nan 0.000 0.473 51 F N 1.166 120.938 119.950 -0.297 0.000 2.610 51 F HA 0.368 4.848 4.527 -0.078 0.000 0.355 51 F C 0.501 176.180 175.800 -0.202 0.000 1.140 51 F CA -1.060 56.699 58.000 -0.401 0.000 1.037 51 F CB 2.080 40.510 39.000 -0.951 0.000 1.287 51 F HN 0.354 nan 8.300 nan 0.000 0.457 52 K N 1.910 122.307 120.400 -0.005 0.000 2.504 52 K HA 0.272 4.545 4.320 -0.078 0.000 0.278 52 K C 1.239 178.006 176.600 0.279 0.000 1.025 52 K CA 1.467 57.771 56.287 0.028 0.000 1.093 52 K CB 0.133 32.674 32.500 0.067 0.000 0.873 52 K HN 1.012 nan 8.250 nan 0.000 0.483 53 G N 2.856 111.787 108.800 0.219 0.000 2.179 53 G HA2 -0.287 3.626 3.960 -0.078 0.000 0.260 53 G HA3 -0.287 3.626 3.960 -0.078 0.000 0.260 53 G C -0.429 174.680 174.900 0.350 0.000 0.977 53 G CA 0.206 45.470 45.100 0.272 0.000 0.641 53 G HN 0.591 nan 8.290 nan 0.000 0.533 54 Y N 1.884 122.284 120.300 0.166 0.000 2.326 54 Y HA 0.515 5.018 4.550 -0.078 0.000 0.333 54 Y C 1.492 177.382 175.900 -0.017 0.000 1.240 54 Y CA 0.269 58.515 58.100 0.244 0.000 1.365 54 Y CB 1.002 39.607 38.460 0.242 0.000 1.289 54 Y HN 0.337 nan 8.280 nan 0.000 0.548 55 T N -2.756 111.739 114.554 -0.098 0.000 2.937 55 T HA 0.282 4.585 4.350 -0.078 0.000 0.283 55 T C 1.179 175.828 174.700 -0.086 0.000 1.012 55 T CA -0.166 61.778 62.100 -0.261 0.000 0.997 55 T CB 1.095 69.549 68.868 -0.690 0.000 1.136 55 T HN 0.597 nan 8.240 nan 0.000 0.551 56 S N -0.050 115.637 115.700 -0.020 0.000 2.399 56 S HA -0.173 4.250 4.470 -0.078 0.000 0.231 56 S C 2.038 176.640 174.600 0.003 0.000 1.022 56 S CA 0.840 59.050 58.200 0.017 0.000 0.983 56 S CB -0.695 62.506 63.200 0.001 0.000 0.803 56 S HN 0.783 nan 8.310 nan 0.000 0.480 57 R N -0.203 120.240 120.500 -0.094 0.000 2.066 57 R HA -0.055 4.238 4.340 -0.078 0.000 0.232 57 R C 1.940 178.312 176.300 0.121 0.000 1.131 57 R CA 1.699 57.769 56.100 -0.050 0.000 0.955 57 R CB -0.277 29.920 30.300 -0.172 0.000 0.851 57 R HN 0.538 nan 8.270 nan 0.000 0.432 58 W N 0.134 121.448 121.300 0.023 0.000 2.418 58 W HA 0.121 4.734 4.660 -0.079 0.000 0.292 58 W C 2.263 178.875 176.519 0.156 0.000 1.213 58 W CA 0.526 57.888 57.345 0.029 0.000 1.283 58 W CB -1.034 28.328 29.460 -0.164 0.000 1.119 58 W HN 0.264 nan 8.180 nan 0.000 0.542 59 A N 0.360 123.405 122.820 0.375 0.000 1.933 59 A HA -0.144 4.129 4.320 -0.078 0.000 0.218 59 A C 2.031 179.859 177.584 0.406 0.000 1.175 59 A CA 1.515 53.756 52.037 0.339 0.000 0.628 59 A CB -0.898 18.159 19.000 0.095 0.000 0.814 59 A HN 0.180 nan 8.150 nan 0.000 0.444 60 L N -0.415 120.967 121.223 0.264 0.000 2.131 60 L HA -0.132 4.161 4.340 -0.078 0.000 0.210 60 L C 2.058 179.022 176.870 0.156 0.000 1.092 60 L CA 1.892 56.846 54.840 0.190 0.000 0.759 60 L CB -0.377 41.750 42.059 0.114 0.000 0.903 60 L HN 0.176 nan 8.230 nan 0.000 0.435 61 K N -0.314 120.190 120.400 0.173 0.000 2.097 61 K HA -0.032 4.241 4.320 -0.078 0.000 0.205 61 K C 2.121 178.779 176.600 0.097 0.000 1.050 61 K CA 1.627 57.989 56.287 0.124 0.000 0.938 61 K CB -0.293 32.285 32.500 0.130 0.000 0.718 61 K HN 0.429 nan 8.250 nan 0.000 0.442 62 I N 0.677 121.327 120.570 0.132 0.000 2.286 62 I HA -0.228 3.895 4.170 -0.078 0.000 0.245 62 I C 2.310 178.451 176.117 0.040 0.000 1.104 62 I CA 0.317 61.659 61.300 0.071 0.000 1.397 62 I CB -0.249 37.769 38.000 0.030 0.000 1.072 62 I HN -0.019 nan 8.210 nan 0.000 0.417 63 L N 2.641 123.886 121.223 0.036 0.000 1.990 63 L HA -0.143 4.150 4.340 -0.078 0.000 0.213 63 L C -0.458 176.306 176.870 -0.176 0.000 1.072 63 L CA 2.507 57.200 54.840 -0.244 0.000 0.755 63 L CB -1.700 40.176 42.059 -0.305 0.000 0.889 63 L HN 0.107 nan 8.230 nan 0.000 0.432 64 P HA -0.145 nan 4.420 nan 0.000 0.220 64 P C 1.141 178.414 177.300 -0.046 0.000 1.148 64 P CA 1.231 64.305 63.100 -0.044 0.000 0.803 64 P CB -0.104 31.606 31.700 0.016 0.000 0.782 65 E N -0.164 120.025 120.200 -0.017 0.000 2.107 65 E HA -0.053 4.250 4.350 -0.078 0.000 0.191 65 E C 2.254 178.916 176.600 0.104 0.000 0.982 65 E CA 0.697 57.119 56.400 0.037 0.000 0.809 65 E CB -0.558 29.178 29.700 0.060 0.000 0.756 65 E HN 0.364 nan 8.360 nan 0.000 0.459 66 I N 0.956 121.530 120.570 0.007 0.000 2.163 66 I HA -0.257 3.866 4.170 -0.078 0.000 0.240 66 I C 2.411 178.473 176.117 -0.092 0.000 1.081 66 I CA 0.984 62.275 61.300 -0.015 0.000 1.353 66 I CB -0.258 37.681 38.000 -0.102 0.000 1.054 66 I HN 0.033 nan 8.210 nan 0.000 0.407 67 L N 0.966 122.029 121.223 -0.267 0.000 2.201 67 L HA -0.162 4.131 4.340 -0.078 0.000 0.212 67 L C 2.567 179.166 176.870 -0.452 0.000 1.105 67 L CA 1.072 55.584 54.840 -0.546 0.000 0.775 67 L CB -0.678 40.772 42.059 -1.015 0.000 0.913 67 L HN 0.357 nan 8.230 nan 0.000 0.440 68 K N -0.660 119.624 120.400 -0.194 0.000 2.217 68 K HA -0.160 4.113 4.320 -0.078 0.000 0.202 68 K C 1.547 178.085 176.600 -0.104 0.000 1.051 68 K CA 1.260 57.508 56.287 -0.066 0.000 0.952 68 K CB -0.169 32.280 32.500 -0.084 0.000 0.736 68 K HN 0.335 nan 8.250 nan 0.000 0.453 69 H N 0.660 119.702 119.070 -0.047 0.000 2.300 69 H HA 0.148 4.657 4.556 -0.079 0.000 0.312 69 H C 0.132 175.440 175.328 -0.033 0.000 1.057 69 H CA 0.473 56.504 56.048 -0.028 0.000 1.380 69 H CB 0.249 29.991 29.762 -0.033 0.000 1.424 69 H HN 0.100 nan 8.280 nan 0.000 0.534 70 E N 1.678 121.935 120.200 0.095 0.000 2.351 70 E HA 0.075 4.378 4.350 -0.078 0.000 0.266 70 E C -0.405 176.201 176.600 0.009 0.000 1.031 70 E CA 0.062 56.477 56.400 0.025 0.000 0.911 70 E CB 1.231 30.916 29.700 -0.024 0.000 0.986 70 E HN 0.175 nan 8.360 nan 0.000 0.446 71 S N 2.873 118.590 115.700 0.027 0.000 2.554 71 S HA 0.133 4.556 4.470 -0.078 0.000 0.278 71 S C 0.731 175.348 174.600 0.029 0.000 1.242 71 S CA -0.477 57.745 58.200 0.037 0.000 1.051 71 S CB 0.491 63.718 63.200 0.045 0.000 0.986 71 S HN 0.608 nan 8.310 nan 0.000 0.502 72 N N 0.957 119.679 118.700 0.037 0.000 2.818 72 N HA -0.157 4.536 4.740 -0.078 0.000 0.250 72 N C -0.704 174.804 175.510 -0.002 0.000 1.108 72 N CA 0.363 53.432 53.050 0.031 0.000 0.745 72 N CB -1.659 36.856 38.487 0.047 0.000 1.104 72 N HN 0.639 nan 8.380 nan 0.000 0.557 73 I N 0.861 121.420 120.570 -0.018 0.000 2.533 73 I HA 0.009 4.132 4.170 -0.078 0.000 0.284 73 I C 1.822 177.887 176.117 -0.086 0.000 1.109 73 I CA -0.067 61.201 61.300 -0.055 0.000 1.412 73 I CB 0.810 38.769 38.000 -0.068 0.000 1.396 73 I HN 0.072 nan 8.210 nan 0.000 0.543 74 V N 3.430 123.226 119.914 -0.196 0.000 3.612 74 V HA 0.415 4.488 4.120 -0.078 0.000 0.268 74 V C 0.238 176.075 176.094 -0.428 0.000 1.365 74 V CA -0.103 61.999 62.300 -0.330 0.000 1.044 74 V CB 0.410 31.869 31.823 -0.607 0.000 0.820 74 V HN 0.773 nan 8.190 nan 0.000 0.444 75 M N 0.575 119.966 119.600 -0.349 0.000 2.471 75 M HA 0.775 5.208 4.480 -0.078 0.000 0.284 75 M C -2.054 174.257 176.300 0.019 0.000 1.203 75 M CA -0.010 55.087 55.300 -0.339 0.000 0.915 75 M CB 2.334 34.528 32.600 -0.677 0.000 1.734 75 M HN 0.287 nan 8.290 nan 0.000 0.485 76 A N 1.488 124.386 122.820 0.129 0.000 2.540 76 A HA 0.724 4.997 4.320 -0.078 0.000 0.297 76 A C -0.779 177.014 177.584 0.348 0.000 1.056 76 A CA -0.506 51.708 52.037 0.294 0.000 0.700 76 A CB 1.442 20.519 19.000 0.129 0.000 1.280 76 A HN 0.799 nan 8.150 nan 0.000 0.398 77 T N -0.178 114.605 114.554 0.381 0.000 2.909 77 T HA 0.717 5.020 4.350 -0.078 0.000 0.286 77 T C -0.180 174.714 174.700 0.323 0.000 1.002 77 T CA -0.289 62.009 62.100 0.330 0.000 1.074 77 T CB 0.520 69.578 68.868 0.317 0.000 0.984 77 T HN 0.450 nan 8.240 nan 0.000 0.495 78 I N 3.111 123.863 120.570 0.304 0.000 2.382 78 I HA 0.423 4.546 4.170 -0.078 0.000 0.286 78 I C -1.072 175.247 176.117 0.336 0.000 1.002 78 I CA -0.801 60.695 61.300 0.326 0.000 1.135 78 I CB 1.487 39.648 38.000 0.269 0.000 1.288 78 I HN 0.576 nan 8.210 nan 0.000 0.448 79 F N 8.754 128.761 119.950 0.096 0.000 2.691 79 F HA 0.622 5.102 4.527 -0.078 0.000 0.371 79 F C -1.519 174.275 175.800 -0.011 0.000 1.159 79 F CA -1.065 56.961 58.000 0.044 0.000 1.174 79 F CB 0.561 39.599 39.000 0.062 0.000 1.419 79 F HN 0.173 nan 8.300 nan 0.000 0.514 80 L N 3.055 124.420 121.223 0.238 0.000 2.350 80 L HA 0.870 5.163 4.340 -0.078 0.000 0.260 80 L C 0.602 177.611 176.870 0.231 0.000 1.015 80 L CA -0.403 54.481 54.840 0.074 0.000 0.821 80 L CB 2.418 44.540 42.059 0.105 0.000 1.370 80 L HN 0.552 nan 8.230 nan 0.000 0.416 81 G N 0.031 108.829 108.800 -0.003 0.000 3.006 81 G HA2 -0.177 3.735 3.960 -0.078 0.000 0.195 81 G HA3 -0.177 3.735 3.960 -0.078 0.000 0.195 81 G C 0.859 175.338 174.900 -0.701 0.000 1.034 81 G CA 0.441 45.353 45.100 -0.314 0.000 0.807 81 G HN 0.760 nan 8.290 nan 0.000 0.469 82 A N 0.746 123.198 122.820 -0.613 0.000 2.019 82 A HA 0.073 4.345 4.320 -0.078 0.000 0.219 82 A C 2.014 179.366 177.584 -0.387 0.000 1.164 82 A CA 2.268 53.930 52.037 -0.626 0.000 0.644 82 A CB -0.349 18.382 19.000 -0.447 0.000 0.805 82 A HN 0.434 nan 8.150 nan 0.000 0.449 83 N N -0.101 118.395 118.700 -0.340 0.000 2.436 83 N HA -0.037 4.656 4.740 -0.078 0.000 0.178 83 N C 0.923 176.251 175.510 -0.303 0.000 1.026 83 N CA 1.282 54.190 53.050 -0.236 0.000 0.880 83 N CB -0.548 37.841 38.487 -0.164 0.000 1.061 83 N HN 0.424 nan 8.380 nan 0.000 0.434 84 D N 1.548 121.731 120.400 -0.362 0.000 2.158 84 D HA -0.088 4.505 4.640 -0.078 0.000 0.197 84 D C 1.510 177.460 176.300 -0.584 0.000 0.995 84 D CA 1.298 55.073 54.000 -0.374 0.000 0.846 84 D CB -0.155 40.490 40.800 -0.258 0.000 0.941 84 D HN 0.281 nan 8.370 nan 0.000 0.456 85 A N -0.111 122.136 122.820 -0.956 0.000 2.235 85 A HA 0.039 4.311 4.320 -0.078 0.000 0.208 85 A C 1.004 178.359 177.584 -0.382 0.000 1.172 85 A CA -0.165 51.160 52.037 -1.186 0.000 0.786 85 A CB -0.661 17.439 19.000 -1.499 0.000 0.804 85 A HN 0.399 nan 8.150 nan 0.000 0.479 86 C N 0.526 119.704 119.300 -0.202 0.000 2.611 86 C HA 0.185 4.598 4.460 -0.078 0.000 0.416 86 C C 2.096 177.070 174.990 -0.026 0.000 1.366 86 C CA 0.552 59.553 59.018 -0.028 0.000 1.761 86 C CB -0.467 27.250 27.740 -0.038 0.000 2.619 86 C HN 0.619 nan 8.230 nan 0.000 0.606 87 S N 2.931 118.686 115.700 0.092 0.000 2.423 87 S HA 0.150 4.573 4.470 -0.078 0.000 0.231 87 S C 0.566 175.217 174.600 0.086 0.000 1.014 87 S CA 1.124 59.397 58.200 0.122 0.000 0.965 87 S CB -0.126 63.229 63.200 0.258 0.000 0.785 87 S HN 1.152 nan 8.310 nan 0.000 0.495 88 A N -0.874 121.969 122.820 0.037 0.000 2.581 88 A HA 0.717 4.990 4.320 -0.078 0.000 0.290 88 A C 0.043 177.347 177.584 -0.467 0.000 1.119 88 A CA -0.219 51.791 52.037 -0.045 0.000 0.670 88 A CB 0.412 19.520 19.000 0.181 0.000 1.280 88 A HN 1.189 nan 8.150 nan 0.000 0.425 89 G N -0.808 107.626 108.800 -0.609 0.000 2.685 89 G HA2 0.064 3.977 3.960 -0.078 0.000 0.387 89 G HA3 0.064 3.977 3.960 -0.078 0.000 0.387 89 G C -1.922 172.684 174.900 -0.489 0.000 1.324 89 G CA 0.032 44.468 45.100 -1.107 0.000 0.878 89 G HN 0.890 nan 8.290 nan 0.000 0.527 90 P HA -0.053 nan 4.420 nan 0.000 0.223 90 P C 1.263 178.490 177.300 -0.123 0.000 1.151 90 P CA 1.487 64.534 63.100 -0.089 0.000 0.787 90 P CB 0.074 31.805 31.700 0.052 0.000 0.788 91 Q N -0.671 119.004 119.800 -0.209 0.000 2.392 91 Q HA 0.088 4.381 4.340 -0.078 0.000 0.203 91 Q C 0.897 176.712 176.000 -0.308 0.000 0.917 91 Q CA -0.055 55.575 55.803 -0.288 0.000 0.939 91 Q CB 0.098 28.736 28.738 -0.166 0.000 1.063 91 Q HN 0.079 nan 8.270 nan 0.000 0.516 92 S N 0.654 116.199 115.700 -0.259 0.000 2.533 92 S HA 0.210 4.633 4.470 -0.078 0.000 0.282 92 S C -0.408 174.090 174.600 -0.170 0.000 1.304 92 S CA -0.376 57.705 58.200 -0.200 0.000 1.063 92 S CB 0.483 63.590 63.200 -0.156 0.000 0.881 92 S HN 0.031 nan 8.310 nan 0.000 0.493 93 V N 8.447 128.292 119.914 -0.115 0.000 2.525 93 V HA 0.410 4.483 4.120 -0.078 0.000 0.299 93 V C -2.291 173.860 176.094 0.095 0.000 1.034 93 V CA -1.862 60.423 62.300 -0.026 0.000 0.863 93 V CB 1.733 33.555 31.823 -0.002 0.000 0.999 93 V HN 0.741 nan 8.190 nan 0.000 0.423 94 P HA 0.104 nan 4.420 nan 0.000 0.269 94 P C 0.774 178.114 177.300 0.068 0.000 1.215 94 P CA -0.244 62.907 63.100 0.085 0.000 0.780 94 P CB 0.800 32.522 31.700 0.037 0.000 0.898 95 L N 5.178 126.363 121.223 -0.064 0.000 2.042 95 L HA -0.099 4.194 4.340 -0.078 0.000 0.210 95 L C -0.940 175.884 176.870 -0.076 0.000 1.076 95 L CA 2.670 57.343 54.840 -0.277 0.000 0.749 95 L CB -2.058 39.735 42.059 -0.443 0.000 0.893 95 L HN 0.414 nan 8.230 nan 0.000 0.432 96 P HA -0.191 nan 4.420 nan 0.000 0.216 96 P C 1.453 178.751 177.300 -0.003 0.000 1.153 96 P CA 1.455 64.538 63.100 -0.027 0.000 0.848 96 P CB -0.014 31.672 31.700 -0.023 0.000 0.787 97 E N -1.282 118.931 120.200 0.022 0.000 2.072 97 E HA -0.198 4.104 4.350 -0.078 0.000 0.191 97 E C 1.861 178.489 176.600 0.047 0.000 0.985 97 E CA 0.747 57.163 56.400 0.027 0.000 0.801 97 E CB -0.514 29.204 29.700 0.030 0.000 0.750 97 E HN 0.082 nan 8.360 nan 0.000 0.452 98 F N 1.639 121.557 119.950 -0.054 0.000 2.065 98 F HA -0.265 4.215 4.527 -0.079 0.000 0.298 98 F C 2.028 177.800 175.800 -0.047 0.000 1.112 98 F CA 1.456 59.435 58.000 -0.035 0.000 1.212 98 F CB -0.224 38.776 39.000 -0.001 0.000 0.975 98 F HN 0.043 nan 8.300 nan 0.000 0.476 99 I N 0.642 121.157 120.570 -0.092 0.000 2.226 99 I HA -0.268 3.854 4.170 -0.078 0.000 0.245 99 I C 2.168 178.183 176.117 -0.170 0.000 1.100 99 I CA 1.878 63.065 61.300 -0.188 0.000 1.374 99 I CB -1.618 36.336 38.000 -0.077 0.000 1.057 99 I HN 0.251 nan 8.210 nan 0.000 0.413 100 D N 0.892 121.231 120.400 -0.102 0.000 2.144 100 D HA -0.182 4.411 4.640 -0.078 0.000 0.199 100 D C 1.856 178.105 176.300 -0.085 0.000 0.984 100 D CA 1.165 55.120 54.000 -0.074 0.000 0.834 100 D CB 0.100 40.875 40.800 -0.040 0.000 0.955 100 D HN 0.159 nan 8.370 nan 0.000 0.465 101 N N 0.207 118.841 118.700 -0.110 0.000 2.084 101 N HA -0.117 4.576 4.740 -0.078 0.000 0.190 101 N C 1.808 177.245 175.510 -0.121 0.000 1.030 101 N CA 0.734 53.727 53.050 -0.096 0.000 0.849 101 N CB -0.249 38.182 38.487 -0.092 0.000 1.012 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 I N 1.127 121.545 120.570 -0.253 0.000 2.226 102 I HA -0.182 3.941 4.170 -0.078 0.000 0.245 102 I C 2.417 178.475 176.117 -0.099 0.000 1.100 102 I CA 0.848 62.023 61.300 -0.208 0.000 1.374 102 I CB -0.927 36.852 38.000 -0.368 0.000 1.057 102 I HN 0.216 nan 8.210 nan 0.000 0.413 103 R N 1.047 121.485 120.500 -0.104 0.000 2.083 103 R HA -0.211 4.082 4.340 -0.078 0.000 0.237 103 R C 2.277 178.561 176.300 -0.026 0.000 1.137 103 R CA 1.632 57.700 56.100 -0.055 0.000 0.951 103 R CB -0.121 30.146 30.300 -0.055 0.000 0.851 103 R HN 0.452 nan 8.270 nan 0.000 0.434 104 Q N -0.220 119.565 119.800 -0.026 0.000 2.135 104 Q HA -0.197 4.096 4.340 -0.078 0.000 0.204 104 Q C 2.235 178.242 176.000 0.011 0.000 0.981 104 Q CA 2.087 57.887 55.803 -0.005 0.000 0.856 104 Q CB -0.083 28.655 28.738 -0.000 0.000 0.902 104 Q HN 0.456 nan 8.270 nan 0.000 0.425 105 M N -0.365 119.245 119.600 0.018 0.000 2.117 105 M HA -0.170 4.263 4.480 -0.078 0.000 0.262 105 M C 2.262 178.581 176.300 0.031 0.000 1.065 105 M CA 1.132 56.455 55.300 0.037 0.000 1.114 105 M CB -0.262 32.392 32.600 0.091 0.000 1.361 105 M HN 0.051 nan 8.290 nan 0.000 0.408 106 V N -0.299 119.633 119.914 0.030 0.000 2.295 106 V HA -0.254 3.819 4.120 -0.078 0.000 0.246 106 V C 2.379 178.492 176.094 0.030 0.000 1.049 106 V CA 2.134 64.457 62.300 0.038 0.000 1.024 106 V CB -0.742 31.101 31.823 0.034 0.000 0.648 106 V HN 0.427 nan 8.190 nan 0.000 0.447 107 S N -0.071 115.640 115.700 0.019 0.000 2.368 107 S HA -0.167 4.256 4.470 -0.078 0.000 0.225 107 S C 1.875 176.483 174.600 0.014 0.000 1.030 107 S CA 1.680 59.886 58.200 0.011 0.000 0.999 107 S CB -0.421 62.780 63.200 0.002 0.000 0.844 107 S HN 0.436 nan 8.310 nan 0.000 0.459 108 L N 1.649 122.891 121.223 0.030 0.000 2.046 108 L HA -0.005 4.288 4.340 -0.078 0.000 0.208 108 L C 2.178 179.127 176.870 0.131 0.000 1.077 108 L CA 1.722 56.605 54.840 0.073 0.000 0.747 108 L CB -0.594 41.508 42.059 0.071 0.000 0.896 108 L HN 0.294 nan 8.230 nan 0.000 0.432 109 M N -0.876 118.764 119.600 0.067 0.000 2.080 109 M HA -0.274 4.159 4.480 -0.078 0.000 0.260 109 M C 2.236 178.572 176.300 0.060 0.000 1.068 109 M CA 1.945 57.279 55.300 0.058 0.000 1.109 109 M CB -0.381 32.228 32.600 0.016 0.000 1.342 109 M HN 0.171 nan 8.290 nan 0.000 0.405 110 K N 0.055 120.468 120.400 0.023 0.000 2.103 110 K HA -0.148 4.125 4.320 -0.078 0.000 0.207 110 K C 2.124 178.641 176.600 -0.139 0.000 1.048 110 K CA 1.839 58.115 56.287 -0.019 0.000 0.930 110 K CB -0.369 32.133 32.500 0.003 0.000 0.716 110 K HN 0.430 nan 8.250 nan 0.000 0.444 111 S N 0.323 115.942 115.700 -0.134 0.000 2.400 111 S HA -0.191 4.232 4.470 -0.078 0.000 0.232 111 S C 1.708 176.019 174.600 -0.480 0.000 1.025 111 S CA 0.989 59.014 58.200 -0.292 0.000 0.993 111 S CB -0.506 62.554 63.200 -0.232 0.000 0.808 111 S HN 0.326 nan 8.310 nan 0.000 0.478 112 Y N 1.819 121.969 120.300 -0.250 0.000 2.471 112 Y HA 0.212 4.714 4.550 -0.079 0.000 0.286 112 Y C 0.620 176.462 175.900 -0.096 0.000 1.188 112 Y CA 0.319 58.322 58.100 -0.162 0.000 1.286 112 Y CB -0.387 38.027 38.460 -0.076 0.000 1.072 112 Y HN 0.385 nan 8.280 nan 0.000 0.517 113 H N -1.619 117.503 119.070 0.086 0.000 2.899 113 H HA -0.185 4.324 4.556 -0.079 0.000 0.282 113 H C -0.077 175.259 175.328 0.015 0.000 1.198 113 H CA 0.806 56.880 56.048 0.044 0.000 1.140 113 H CB -2.080 27.704 29.762 0.036 0.000 1.317 113 H HN 0.319 nan 8.280 nan 0.000 0.375 114 I N 1.439 122.049 120.570 0.067 0.000 2.365 114 I HA 0.141 4.264 4.170 -0.078 0.000 0.291 114 I C 1.006 177.079 176.117 -0.073 0.000 1.004 114 I CA -0.196 61.090 61.300 -0.023 0.000 1.311 114 I CB 0.923 38.911 38.000 -0.021 0.000 1.401 114 I HN -0.084 nan 8.210 nan 0.000 0.491 115 R N 7.096 127.461 120.500 -0.226 0.000 2.248 115 R HA 0.282 4.575 4.340 -0.078 0.000 0.337 115 R C -2.455 173.715 176.300 -0.217 0.000 1.085 115 R CA -1.447 54.400 56.100 -0.422 0.000 0.934 115 R CB 0.114 29.706 30.300 -1.180 0.000 1.034 115 R HN 0.274 nan 8.270 nan 0.000 0.465 116 P HA 0.237 nan 4.420 nan 0.000 0.282 116 P C -0.580 176.870 177.300 0.251 0.000 1.249 116 P CA -0.332 62.850 63.100 0.136 0.000 0.806 116 P CB 1.031 32.804 31.700 0.121 0.000 0.984 117 I N 2.694 123.400 120.570 0.227 0.000 2.447 117 I HA 0.385 4.508 4.170 -0.078 0.000 0.287 117 I C -0.146 176.069 176.117 0.163 0.000 1.023 117 I CA -0.628 60.787 61.300 0.192 0.000 1.083 117 I CB 1.530 39.675 38.000 0.243 0.000 1.245 117 I HN 0.096 nan 8.210 nan 0.000 0.434 118 I N 6.401 127.051 120.570 0.134 0.000 2.331 118 I HA 0.344 4.467 4.170 -0.078 0.000 0.292 118 I C -0.346 175.831 176.117 0.100 0.000 0.998 118 I CA -0.619 60.793 61.300 0.186 0.000 1.267 118 I CB 1.067 39.223 38.000 0.260 0.000 1.386 118 I HN 0.286 nan 8.210 nan 0.000 0.476 119 I N 5.266 125.836 120.570 0.000 0.000 2.377 119 I HA 0.387 4.510 4.170 -0.078 0.000 0.293 119 I C 0.741 176.688 176.117 -0.284 0.000 0.987 119 I CA -0.256 60.796 61.300 -0.414 0.000 1.185 119 I CB 1.105 38.590 38.000 -0.859 0.000 1.341 119 I HN 0.559 nan 8.210 nan 0.000 0.455 120 G N 6.996 115.531 108.800 -0.441 0.000 2.476 120 G HA2 0.587 4.500 3.960 -0.078 0.000 0.286 120 G HA3 0.587 4.500 3.960 -0.078 0.000 0.286 120 G C -2.666 172.166 174.900 -0.114 0.000 1.177 120 G CA -1.098 43.991 45.100 -0.018 0.000 0.870 120 G HN 0.374 nan 8.290 nan 0.000 0.528 121 P HA 0.144 nan 4.420 nan 0.000 0.268 121 P C 0.710 178.013 177.300 0.006 0.000 1.205 121 P CA 0.047 63.231 63.100 0.140 0.000 0.771 121 P CB 1.075 32.673 31.700 -0.170 0.000 0.858 122 G N 2.290 111.105 108.800 0.025 0.000 2.516 122 G HA2 0.379 4.292 3.960 -0.078 0.000 0.276 122 G HA3 0.379 4.292 3.960 -0.078 0.000 0.276 122 G C -0.143 174.700 174.900 -0.095 0.000 1.390 122 G CA -0.858 43.973 45.100 -0.448 0.000 1.050 122 G HN 0.425 nan 8.290 nan 0.000 0.519 123 L N -0.805 120.349 121.223 -0.115 0.000 2.436 123 L HA 0.355 4.648 4.340 -0.078 0.000 0.265 123 L C -0.130 176.817 176.870 0.129 0.000 1.168 123 L CA -0.558 54.307 54.840 0.041 0.000 0.815 123 L CB 1.310 43.428 42.059 0.100 0.000 1.109 123 L HN 0.036 nan 8.230 nan 0.000 0.462 124 V N 0.623 120.530 119.914 -0.012 0.000 2.495 124 V HA 0.150 4.223 4.120 -0.078 0.000 0.298 124 V C -0.373 175.864 176.094 0.237 0.000 1.031 124 V CA -0.585 61.689 62.300 -0.043 0.000 0.871 124 V CB 1.722 33.272 31.823 -0.455 0.000 0.988 124 V HN 0.623 nan 8.190 nan 0.000 0.432 125 D N 3.610 124.192 120.400 0.304 0.000 2.483 125 D HA 0.150 4.743 4.640 -0.078 0.000 0.220 125 D C 1.235 177.676 176.300 0.235 0.000 1.173 125 D CA -0.062 54.124 54.000 0.310 0.000 0.964 125 D CB 0.408 41.254 40.800 0.077 0.000 1.046 125 D HN 0.490 nan 8.370 nan 0.000 0.517 126 R N 2.541 123.177 120.500 0.226 0.000 2.081 126 R HA -0.155 4.138 4.340 -0.078 0.000 0.235 126 R C 1.766 178.192 176.300 0.210 0.000 1.131 126 R CA 1.426 57.650 56.100 0.207 0.000 0.960 126 R CB 0.089 30.475 30.300 0.143 0.000 0.856 126 R HN 0.498 nan 8.270 nan 0.000 0.436 127 E N 0.467 120.764 120.200 0.162 0.000 2.070 127 E HA -0.288 4.015 4.350 -0.078 0.000 0.197 127 E C 1.851 178.514 176.600 0.105 0.000 1.004 127 E CA 1.698 58.166 56.400 0.113 0.000 0.805 127 E CB 0.026 29.773 29.700 0.079 0.000 0.744 127 E HN 0.259 nan 8.360 nan 0.000 0.451 128 K N 0.143 120.615 120.400 0.121 0.000 2.007 128 K HA -0.154 4.118 4.320 -0.078 0.000 0.206 128 K C 2.175 178.879 176.600 0.173 0.000 1.047 128 K CA 1.105 57.462 56.287 0.117 0.000 0.937 128 K CB -0.513 32.051 32.500 0.106 0.000 0.718 128 K HN 0.367 nan 8.250 nan 0.000 0.438 129 W N 2.278 123.601 121.300 0.038 0.000 2.318 129 W HA -0.250 4.363 4.660 -0.078 0.000 0.313 129 W C 1.213 177.751 176.519 0.031 0.000 1.221 129 W CA 1.873 59.242 57.345 0.039 0.000 1.266 129 W CB 0.005 29.483 29.460 0.030 0.000 1.150 129 W HN 0.245 nan 8.180 nan 0.000 0.496 130 E N 0.009 120.254 120.200 0.076 0.000 2.274 130 E HA -0.176 4.127 4.350 -0.078 0.000 0.194 130 E C 1.968 178.507 176.600 -0.101 0.000 0.996 130 E CA 0.843 57.214 56.400 -0.049 0.000 0.840 130 E CB -0.182 29.571 29.700 0.088 0.000 0.772 130 E HN 0.343 nan 8.360 nan 0.000 0.491 131 K N 0.796 121.161 120.400 -0.058 0.000 2.155 131 K HA -0.139 4.134 4.320 -0.078 0.000 0.203 131 K C 2.083 178.615 176.600 -0.114 0.000 1.052 131 K CA 0.933 57.183 56.287 -0.061 0.000 0.948 131 K CB 0.113 32.601 32.500 -0.021 0.000 0.728 131 K HN 0.090 nan 8.250 nan 0.000 0.448 132 E N 0.687 120.778 120.200 -0.182 0.000 2.102 132 E HA -0.066 4.237 4.350 -0.078 0.000 0.190 132 E C 0.623 177.029 176.600 -0.324 0.000 0.971 132 E CA 0.685 56.948 56.400 -0.229 0.000 0.821 132 E CB 0.472 30.028 29.700 -0.240 0.000 0.777 132 E HN -0.098 nan 8.360 nan 0.000 0.460 133 K N 1.091 121.190 120.400 -0.501 0.000 2.827 133 K HA 0.205 4.478 4.320 -0.078 0.000 0.222 133 K C 1.100 177.513 176.600 -0.311 0.000 1.114 133 K CA -0.030 55.957 56.287 -0.500 0.000 1.206 133 K CB 0.820 32.795 32.500 -0.875 0.000 1.035 133 K HN 0.025 nan 8.250 nan 0.000 0.464 134 S N 1.320 116.885 115.700 -0.224 0.000 2.374 134 S HA -0.201 4.222 4.470 -0.078 0.000 0.227 134 S C 1.628 176.123 174.600 -0.174 0.000 1.037 134 S CA 1.513 59.613 58.200 -0.166 0.000 1.024 134 S CB 0.013 63.143 63.200 -0.117 0.000 0.861 134 S HN 0.504 nan 8.310 nan 0.000 0.456 135 E N 0.640 120.742 120.200 -0.163 0.000 2.077 135 E HA -0.175 4.128 4.350 -0.078 0.000 0.193 135 E C 2.182 178.647 176.600 -0.224 0.000 0.989 135 E CA 1.187 57.491 56.400 -0.160 0.000 0.800 135 E CB -0.153 29.476 29.700 -0.118 0.000 0.746 135 E HN 0.451 nan 8.360 nan 0.000 0.452 136 E N 0.635 120.702 120.200 -0.221 0.000 2.077 136 E HA -0.160 4.143 4.350 -0.078 0.000 0.193 136 E C 1.960 178.315 176.600 -0.409 0.000 0.989 136 E CA 0.735 56.971 56.400 -0.273 0.000 0.800 136 E CB -0.068 29.592 29.700 -0.067 0.000 0.746 136 E HN 0.189 nan 8.360 nan 0.000 0.452 137 I N 0.727 121.087 120.570 -0.351 0.000 2.286 137 I HA -0.198 3.925 4.170 -0.078 0.000 0.248 137 I C 2.140 177.977 176.117 -0.467 0.000 1.115 137 I CA 1.265 62.269 61.300 -0.493 0.000 1.392 137 I CB -1.372 36.435 38.000 -0.322 0.000 1.065 137 I HN 0.052 nan 8.210 nan 0.000 0.418 138 A N 0.555 123.189 122.820 -0.311 0.000 2.015 138 A HA -0.093 4.180 4.320 -0.078 0.000 0.219 138 A C 2.292 179.716 177.584 -0.267 0.000 1.163 138 A CA 0.944 52.847 52.037 -0.223 0.000 0.646 138 A CB -0.636 18.268 19.000 -0.160 0.000 0.806 138 A HN 0.426 nan 8.150 nan 0.000 0.448 139 L N -1.489 119.467 121.223 -0.444 0.000 2.478 139 L HA 0.135 4.428 4.340 -0.078 0.000 0.223 139 L C 1.620 178.211 176.870 -0.464 0.000 1.140 139 L CA 0.638 55.140 54.840 -0.563 0.000 0.842 139 L CB -0.221 41.192 42.059 -1.076 0.000 0.953 139 L HN 0.588 nan 8.230 nan 0.000 0.452 140 G N -1.202 107.343 108.800 -0.426 0.000 2.131 140 G HA2 -0.261 3.652 3.960 -0.078 0.000 0.201 140 G HA3 -0.261 3.652 3.960 -0.078 0.000 0.201 140 G C -0.256 174.620 174.900 -0.040 0.000 1.000 140 G CA -0.618 44.370 45.100 -0.186 0.000 0.680 140 G HN 0.162 nan 8.290 nan 0.000 0.514 141 Y N 0.442 120.526 120.300 -0.359 0.000 2.821 141 Y HA 0.620 5.123 4.550 -0.078 0.000 0.331 141 Y C 0.637 176.428 175.900 -0.182 0.000 1.251 141 Y CA -2.249 55.754 58.100 -0.161 0.000 1.494 141 Y CB -0.853 37.565 38.460 -0.070 0.000 1.493 141 Y HN 0.156 nan 8.280 nan 0.000 0.496 142 F N 1.617 121.691 119.950 0.206 0.000 2.375 142 F HA 0.549 5.028 4.527 -0.079 0.000 0.333 142 F C 0.706 176.570 175.800 0.105 0.000 1.104 142 F CA -0.701 57.387 58.000 0.146 0.000 1.149 142 F CB 1.016 40.066 39.000 0.085 0.000 1.190 142 F HN 0.018 nan 8.300 nan 0.000 0.533 143 R N 1.153 121.802 120.500 0.248 0.000 2.337 143 R HA 0.417 4.710 4.340 -0.078 0.000 0.319 143 R C -0.713 175.451 176.300 -0.227 0.000 0.954 143 R CA -0.609 55.468 56.100 -0.039 0.000 0.840 143 R CB 1.573 31.740 30.300 -0.222 0.000 1.164 143 R HN 0.769 nan 8.270 nan 0.000 0.472 144 T N -1.140 113.256 114.554 -0.262 0.000 2.885 144 T HA 0.240 4.543 4.350 -0.078 0.000 0.285 144 T C 0.701 175.187 174.700 -0.357 0.000 1.019 144 T CA -0.959 61.000 62.100 -0.234 0.000 1.010 144 T CB 1.698 70.515 68.868 -0.085 0.000 1.022 144 T HN 0.437 nan 8.240 nan 0.000 0.466 145 N N 0.606 119.144 118.700 -0.270 0.000 2.223 145 N HA -0.085 4.607 4.740 -0.078 0.000 0.185 145 N C 1.476 176.952 175.510 -0.056 0.000 1.016 145 N CA 1.077 54.010 53.050 -0.195 0.000 0.863 145 N CB -0.073 38.300 38.487 -0.189 0.000 0.983 145 N HN 0.715 nan 8.380 nan 0.000 0.429 146 E N 0.356 120.528 120.200 -0.048 0.000 2.077 146 E HA -0.126 4.177 4.350 -0.078 0.000 0.193 146 E C 1.484 178.119 176.600 0.058 0.000 0.989 146 E CA 0.857 57.255 56.400 -0.003 0.000 0.800 146 E CB -0.102 29.587 29.700 -0.019 0.000 0.746 146 E HN 0.284 nan 8.360 nan 0.000 0.452 147 N N -0.712 118.036 118.700 0.080 0.000 2.216 147 N HA -0.077 4.616 4.740 -0.078 0.000 0.183 147 N C 1.163 176.814 175.510 0.235 0.000 1.017 147 N CA 0.625 53.764 53.050 0.149 0.000 0.861 147 N CB -0.096 38.456 38.487 0.108 0.000 0.986 147 N HN 0.006 nan 8.380 nan 0.000 0.428 148 F N 1.051 120.940 119.950 -0.102 0.000 2.161 148 F HA -0.057 4.423 4.527 -0.079 0.000 0.300 148 F C 2.322 178.123 175.800 0.002 0.000 1.089 148 F CA 0.885 58.823 58.000 -0.103 0.000 1.282 148 F CB -1.092 37.835 39.000 -0.122 0.000 1.010 148 F HN 0.070 nan 8.300 nan 0.000 0.485 149 A N -0.048 122.885 122.820 0.188 0.000 1.930 149 A HA -0.115 4.158 4.320 -0.078 0.000 0.217 149 A C 2.331 179.979 177.584 0.105 0.000 1.175 149 A CA 1.357 53.462 52.037 0.113 0.000 0.627 149 A CB -0.980 18.054 19.000 0.057 0.000 0.815 149 A HN 0.360 nan 8.150 nan 0.000 0.443 150 I N -1.927 118.721 120.570 0.129 0.000 2.226 150 I HA -0.263 3.860 4.170 -0.078 0.000 0.245 150 I C 2.327 178.489 176.117 0.074 0.000 1.100 150 I CA 1.329 62.685 61.300 0.093 0.000 1.374 150 I CB -0.359 37.709 38.000 0.113 0.000 1.057 150 I HN 0.365 nan 8.210 nan 0.000 0.413 151 Y N 0.047 120.299 120.300 -0.081 0.000 2.200 151 Y HA -0.227 4.276 4.550 -0.079 0.000 0.290 151 Y C 3.011 178.898 175.900 -0.021 0.000 1.137 151 Y CA 1.520 59.539 58.100 -0.135 0.000 1.163 151 Y CB -0.840 37.375 38.460 -0.407 0.000 0.988 151 Y HN 0.088 nan 8.280 nan 0.000 0.518 152 S N -0.143 115.656 115.700 0.164 0.000 2.359 152 S HA -0.201 4.222 4.470 -0.078 0.000 0.224 152 S C 1.757 176.372 174.600 0.024 0.000 1.035 152 S CA 1.806 60.122 58.200 0.193 0.000 1.018 152 S CB -0.405 62.927 63.200 0.220 0.000 0.876 152 S HN 0.424 nan 8.310 nan 0.000 0.448 153 D N 1.224 121.627 120.400 0.005 0.000 2.149 153 D HA -0.015 4.578 4.640 -0.078 0.000 0.198 153 D C 2.150 178.363 176.300 -0.145 0.000 0.990 153 D CA 1.310 55.270 54.000 -0.068 0.000 0.839 153 D CB -0.600 40.182 40.800 -0.029 0.000 0.948 153 D HN 0.489 nan 8.370 nan 0.000 0.460 154 A N 0.320 123.072 122.820 -0.113 0.000 1.930 154 A HA -0.074 4.199 4.320 -0.078 0.000 0.217 154 A C 2.357 179.840 177.584 -0.168 0.000 1.175 154 A CA 0.715 52.678 52.037 -0.124 0.000 0.627 154 A CB -0.627 18.305 19.000 -0.113 0.000 0.815 154 A HN 0.198 nan 8.150 nan 0.000 0.443 155 L N -0.797 120.309 121.223 -0.195 0.000 2.056 155 L HA -0.169 4.124 4.340 -0.078 0.000 0.207 155 L C 3.101 179.501 176.870 -0.782 0.000 1.078 155 L CA 0.971 55.612 54.840 -0.333 0.000 0.749 155 L CB -0.536 41.453 42.059 -0.117 0.000 0.901 155 L HN 0.426 nan 8.230 nan 0.000 0.433 156 A N 0.212 122.330 122.820 -1.169 0.000 1.908 156 A HA -0.285 3.988 4.320 -0.078 0.000 0.218 156 A C 2.392 179.737 177.584 -0.399 0.000 1.181 156 A CA 2.177 53.614 52.037 -1.000 0.000 0.627 156 A CB -0.483 18.164 19.000 -0.588 0.000 0.818 156 A HN 0.353 nan 8.150 nan 0.000 0.445 157 K N -0.762 119.471 120.400 -0.278 0.000 2.026 157 K HA -0.148 4.125 4.320 -0.078 0.000 0.208 157 K C 1.950 178.475 176.600 -0.126 0.000 1.048 157 K CA 1.600 57.796 56.287 -0.151 0.000 0.929 157 K CB -0.329 32.100 32.500 -0.118 0.000 0.713 157 K HN 0.333 nan 8.250 nan 0.000 0.439 158 L N 1.076 122.210 121.223 -0.148 0.000 2.042 158 L HA -0.115 4.178 4.340 -0.078 0.000 0.210 158 L C 2.213 179.034 176.870 -0.081 0.000 1.076 158 L CA 2.170 56.947 54.840 -0.105 0.000 0.749 158 L CB -0.765 41.227 42.059 -0.112 0.000 0.893 158 L HN 0.253 nan 8.230 nan 0.000 0.432 159 A N -0.417 122.333 122.820 -0.117 0.000 1.902 159 A HA -0.229 4.044 4.320 -0.078 0.000 0.217 159 A C 2.104 179.684 177.584 -0.006 0.000 1.181 159 A CA 1.907 53.914 52.037 -0.050 0.000 0.623 159 A CB -0.829 18.148 19.000 -0.038 0.000 0.818 159 A HN 0.614 nan 8.150 nan 0.000 0.443 160 N N -0.016 118.673 118.700 -0.019 0.000 2.120 160 N HA -0.132 4.561 4.740 -0.078 0.000 0.188 160 N C 1.634 177.161 175.510 0.028 0.000 1.024 160 N CA 1.600 54.666 53.050 0.027 0.000 0.852 160 N CB -0.423 38.069 38.487 0.008 0.000 1.003 160 N HN 0.682 nan 8.380 nan 0.000 0.424 161 E N 0.442 120.642 120.200 0.001 0.000 2.110 161 E HA -0.100 4.203 4.350 -0.078 0.000 0.193 161 E C 0.877 177.490 176.600 0.022 0.000 0.988 161 E CA 0.776 57.179 56.400 0.005 0.000 0.804 161 E CB 0.089 29.781 29.700 -0.014 0.000 0.745 161 E HN 0.316 nan 8.360 nan 0.000 0.458 162 E N 0.301 120.517 120.200 0.027 0.000 2.479 162 E HA 0.029 4.332 4.350 -0.078 0.000 0.193 162 E C -0.224 176.427 176.600 0.085 0.000 1.049 162 E CA 0.032 56.459 56.400 0.045 0.000 0.870 162 E CB 0.363 30.083 29.700 0.033 0.000 0.944 162 E HN 0.130 nan 8.360 nan 0.000 0.492 163 K N 0.356 120.817 120.400 0.103 0.000 3.148 163 K HA -0.151 4.122 4.320 -0.078 0.000 0.267 163 K C 0.021 176.758 176.600 0.229 0.000 0.996 163 K CA 0.733 57.127 56.287 0.177 0.000 0.737 163 K CB -2.198 30.396 32.500 0.156 0.000 1.308 163 K HN 0.135 nan 8.250 nan 0.000 0.470 164 V N -2.953 117.028 119.914 0.110 0.000 2.864 164 V HA 0.703 4.776 4.120 -0.078 0.000 0.314 164 V C -2.296 173.553 176.094 -0.409 0.000 1.073 164 V CA -2.407 59.873 62.300 -0.033 0.000 0.956 164 V CB 1.894 33.758 31.823 0.069 0.000 1.023 164 V HN -0.072 nan 8.190 nan 0.000 0.435 165 P HA 0.269 nan 4.420 nan 0.000 0.271 165 P C -1.265 175.878 177.300 -0.262 0.000 1.218 165 P CA 0.171 62.615 63.100 -1.094 0.000 0.780 165 P CB 0.592 31.581 31.700 -1.184 0.000 0.901 166 F N 2.679 122.458 119.950 -0.285 0.000 2.507 166 F HA 0.397 4.877 4.527 -0.078 0.000 0.325 166 F C -1.130 174.607 175.800 -0.104 0.000 1.116 166 F CA -1.161 56.755 58.000 -0.139 0.000 0.930 166 F CB 1.552 40.501 39.000 -0.086 0.000 1.146 166 F HN -0.028 nan 8.300 nan 0.000 0.447 167 V N 6.159 125.576 119.914 -0.829 0.000 2.311 167 V HA 0.537 4.610 4.120 -0.078 0.000 0.275 167 V C 0.136 175.532 176.094 -1.163 0.000 1.022 167 V CA -0.673 61.193 62.300 -0.723 0.000 0.830 167 V CB 0.868 32.450 31.823 -0.401 0.000 1.012 167 V HN 0.947 nan 8.190 nan 0.000 0.452 168 A N 5.765 128.089 122.820 -0.827 0.000 2.807 168 A HA 0.479 4.752 4.320 -0.078 0.000 0.307 168 A C 1.087 178.463 177.584 -0.347 0.000 1.532 168 A CA -0.247 51.459 52.037 -0.552 0.000 1.215 168 A CB -0.168 18.761 19.000 -0.117 0.000 1.127 168 A HN 0.897 nan 8.150 nan 0.000 0.543 169 L N 1.191 122.144 121.223 -0.451 0.000 2.141 169 L HA -0.183 4.110 4.340 -0.078 0.000 0.209 169 L C 2.542 179.138 176.870 -0.458 0.000 1.094 169 L CA 1.293 55.843 54.840 -0.482 0.000 0.763 169 L CB -0.471 41.152 42.059 -0.726 0.000 0.908 169 L HN 0.861 nan 8.230 nan 0.000 0.437 170 N N 0.647 119.167 118.700 -0.299 0.000 2.084 170 N HA -0.257 4.436 4.740 -0.078 0.000 0.190 170 N C 1.720 177.175 175.510 -0.092 0.000 1.030 170 N CA 1.421 54.354 53.050 -0.196 0.000 0.849 170 N CB -0.439 37.997 38.487 -0.085 0.000 1.012 170 N HN 0.067 nan 8.380 nan 0.000 0.423 171 K N 0.813 121.176 120.400 -0.061 0.000 2.057 171 K HA 0.195 4.468 4.320 -0.078 0.000 0.206 171 K C 1.969 178.579 176.600 0.016 0.000 1.050 171 K CA 1.353 57.628 56.287 -0.020 0.000 0.935 171 K CB -0.855 31.641 32.500 -0.006 0.000 0.715 171 K HN 0.276 nan 8.250 nan 0.000 0.439 172 A N -0.240 122.593 122.820 0.022 0.000 1.933 172 A HA -0.092 4.181 4.320 -0.078 0.000 0.218 172 A C 2.021 179.726 177.584 0.202 0.000 1.175 172 A CA 1.314 53.404 52.037 0.088 0.000 0.628 172 A CB -0.765 18.284 19.000 0.080 0.000 0.814 172 A HN 0.303 nan 8.150 nan 0.000 0.444 173 F N 0.298 120.199 119.950 -0.082 0.000 2.134 173 F HA -0.153 4.326 4.527 -0.080 0.000 0.299 173 F C 2.690 178.473 175.800 -0.029 0.000 1.097 173 F CA 1.361 59.321 58.000 -0.066 0.000 1.264 173 F CB -0.938 38.008 39.000 -0.089 0.000 1.001 173 F HN 0.343 nan 8.300 nan 0.000 0.479 174 Q N -0.441 119.433 119.800 0.124 0.000 2.050 174 Q HA -0.262 4.031 4.340 -0.078 0.000 0.202 174 Q C 2.285 178.307 176.000 0.036 0.000 0.980 174 Q CA 1.778 57.592 55.803 0.018 0.000 0.840 174 Q CB -0.402 28.300 28.738 -0.059 0.000 0.898 174 Q HN 0.515 nan 8.270 nan 0.000 0.424 175 Q N 0.385 120.208 119.800 0.038 0.000 2.020 175 Q HA -0.203 4.090 4.340 -0.078 0.000 0.202 175 Q C 1.700 177.718 176.000 0.030 0.000 0.982 175 Q CA 1.247 57.068 55.803 0.030 0.000 0.838 175 Q CB 0.199 28.954 28.738 0.028 0.000 0.899 175 Q HN 0.257 nan 8.270 nan 0.000 0.423 176 E N -0.500 119.717 120.200 0.030 0.000 2.112 176 E HA -0.055 4.247 4.350 -0.078 0.000 0.190 176 E C 1.897 178.493 176.600 -0.006 0.000 0.979 176 E CA 1.111 57.513 56.400 0.004 0.000 0.814 176 E CB -0.269 29.422 29.700 -0.015 0.000 0.762 176 E HN 0.559 nan 8.360 nan 0.000 0.460 177 G N 0.664 109.470 108.800 0.010 0.000 2.430 177 G HA2 0.074 3.987 3.960 -0.078 0.000 0.216 177 G HA3 0.074 3.987 3.960 -0.078 0.000 0.216 177 G C 1.083 176.039 174.900 0.094 0.000 1.146 177 G CA 0.765 45.886 45.100 0.035 0.000 0.793 177 G HN 0.490 nan 8.290 nan 0.000 0.537 178 G N 0.830 109.696 108.800 0.110 0.000 2.614 178 G HA2 -0.382 3.531 3.960 -0.078 0.000 0.303 178 G HA3 -0.382 3.531 3.960 -0.078 0.000 0.303 178 G C 0.726 175.763 174.900 0.228 0.000 1.270 178 G CA 0.735 45.907 45.100 0.120 0.000 0.988 178 G HN 0.248 nan 8.290 nan 0.000 0.551 179 D N 1.048 121.549 120.400 0.168 0.000 2.350 179 D HA 0.280 4.873 4.640 -0.078 0.000 0.216 179 D C 2.301 178.659 176.300 0.097 0.000 0.968 179 D CA 1.503 55.617 54.000 0.190 0.000 0.894 179 D CB -0.356 40.502 40.800 0.097 0.000 0.909 179 D HN 0.825 nan 8.370 nan 0.000 0.520 180 A N 0.660 123.513 122.820 0.054 0.000 2.337 180 A HA 0.042 4.315 4.320 -0.078 0.000 0.227 180 A C 1.585 179.114 177.584 -0.092 0.000 1.259 180 A CA -0.481 51.521 52.037 -0.059 0.000 0.870 180 A CB -0.983 17.992 19.000 -0.042 0.000 0.927 180 A HN 0.443 nan 8.150 nan 0.000 0.497 181 W N 0.096 121.371 121.300 -0.043 0.000 2.364 181 W HA -0.260 4.352 4.660 -0.079 0.000 0.281 181 W C 0.909 177.396 176.519 -0.053 0.000 1.219 181 W CA 1.213 58.523 57.345 -0.059 0.000 1.220 181 W CB -0.926 28.529 29.460 -0.008 0.000 1.127 181 W HN 0.511 nan 8.180 nan 0.000 0.556 182 Q N 0.631 119.921 119.800 -0.850 0.000 2.226 182 Q HA -0.179 4.114 4.340 -0.078 0.000 0.204 182 Q C 2.190 178.016 176.000 -0.290 0.000 0.975 182 Q CA 1.489 56.838 55.803 -0.757 0.000 0.866 182 Q CB -0.238 27.969 28.738 -0.885 0.000 0.915 182 Q HN 0.262 nan 8.270 nan 0.000 0.440 183 Q N 0.055 119.722 119.800 -0.222 0.000 2.482 183 Q HA 0.012 4.305 4.340 -0.078 0.000 0.209 183 Q C 1.578 177.511 176.000 -0.113 0.000 0.961 183 Q CA 0.612 56.338 55.803 -0.128 0.000 0.945 183 Q CB 0.154 28.828 28.738 -0.108 0.000 1.012 183 Q HN 0.472 nan 8.270 nan 0.000 0.515 184 L N -0.291 120.836 121.223 -0.160 0.000 2.478 184 L HA 0.066 4.359 4.340 -0.078 0.000 0.223 184 L C 0.553 177.344 176.870 -0.131 0.000 1.140 184 L CA 0.369 55.030 54.840 -0.298 0.000 0.842 184 L CB -0.075 41.563 42.059 -0.701 0.000 0.953 184 L HN 0.074 nan 8.230 nan 0.000 0.452 185 L N -1.917 119.321 121.223 0.026 0.000 2.319 185 L HA 0.371 4.664 4.340 -0.078 0.000 0.267 185 L C 1.192 178.149 176.870 0.145 0.000 1.011 185 L CA -0.374 54.567 54.840 0.167 0.000 0.818 185 L CB 1.767 43.953 42.059 0.212 0.000 1.316 185 L HN -0.049 nan 8.230 nan 0.000 0.432 186 T N -3.346 111.341 114.554 0.221 0.000 3.031 186 T HA -0.022 4.281 4.350 -0.078 0.000 0.236 186 T C 0.912 175.733 174.700 0.202 0.000 1.005 186 T CA 0.795 63.012 62.100 0.195 0.000 1.230 186 T CB -0.245 68.760 68.868 0.229 0.000 0.913 186 T HN 0.694 nan 8.240 nan 0.000 0.419 187 D N 0.738 121.316 120.400 0.296 0.000 2.328 187 D HA 0.357 4.950 4.640 -0.078 0.000 0.221 187 D C 1.545 178.090 176.300 0.409 0.000 1.072 187 D CA 0.530 54.736 54.000 0.343 0.000 0.850 187 D CB -0.258 40.819 40.800 0.463 0.000 0.922 187 D HN 0.790 nan 8.370 nan 0.000 0.516 188 G N -0.267 108.712 108.800 0.297 0.000 2.213 188 G HA2 -0.274 3.639 3.960 -0.078 0.000 0.226 188 G HA3 -0.274 3.639 3.960 -0.078 0.000 0.226 188 G C 0.494 175.450 174.900 0.093 0.000 0.992 188 G CA 0.334 45.582 45.100 0.247 0.000 0.632 188 G HN 0.390 nan 8.290 nan 0.000 0.511 189 L N -0.087 121.120 121.223 -0.027 0.000 2.664 189 L HA 0.566 4.859 4.340 -0.078 0.000 0.198 189 L C 1.057 177.854 176.870 -0.122 0.000 1.057 189 L CA 0.577 55.204 54.840 -0.355 0.000 0.871 189 L CB -0.061 41.293 42.059 -1.175 0.000 1.364 189 L HN 0.303 nan 8.230 nan 0.000 0.483 190 H N -0.442 118.724 119.070 0.159 0.000 2.690 190 H HA 0.284 4.793 4.556 -0.079 0.000 0.365 190 H C -0.765 174.809 175.328 0.409 0.000 1.142 190 H CA -0.295 55.888 56.048 0.225 0.000 1.417 190 H CB 0.307 30.275 29.762 0.342 0.000 1.446 190 H HN -0.060 nan 8.280 nan 0.000 0.599 191 F N 0.873 120.926 119.950 0.170 0.000 2.396 191 F HA 0.139 4.618 4.527 -0.080 0.000 0.343 191 F C 1.029 176.848 175.800 0.033 0.000 1.104 191 F CA -1.178 56.802 58.000 -0.035 0.000 1.161 191 F CB 0.734 39.409 39.000 -0.541 0.000 1.146 191 F HN 0.544 nan 8.300 nan 0.000 0.522 192 S N 1.084 116.919 115.700 0.225 0.000 2.661 192 S HA 0.408 4.830 4.470 -0.078 0.000 0.265 192 S C 1.414 176.185 174.600 0.285 0.000 1.225 192 S CA -0.214 58.112 58.200 0.211 0.000 0.986 192 S CB 0.958 64.219 63.200 0.101 0.000 1.008 192 S HN 0.768 nan 8.310 nan 0.000 0.565 193 G N 0.617 109.597 108.800 0.300 0.000 2.469 193 G HA2 -0.216 3.697 3.960 -0.078 0.000 0.219 193 G HA3 -0.216 3.697 3.960 -0.078 0.000 0.219 193 G C 1.312 176.356 174.900 0.241 0.000 1.150 193 G CA 0.846 46.169 45.100 0.372 0.000 0.763 193 G HN 0.771 nan 8.290 nan 0.000 0.561 194 K N 0.134 120.572 120.400 0.064 0.000 2.097 194 K HA -0.035 4.238 4.320 -0.078 0.000 0.206 194 K C 2.775 179.267 176.600 -0.179 0.000 1.049 194 K CA 0.888 57.127 56.287 -0.080 0.000 0.933 194 K CB -0.371 32.059 32.500 -0.117 0.000 0.717 194 K HN 0.286 nan 8.250 nan 0.000 0.442 195 G N 0.190 108.846 108.800 -0.241 0.000 2.402 195 G HA2 -0.240 3.673 3.960 -0.078 0.000 0.216 195 G HA3 -0.240 3.673 3.960 -0.078 0.000 0.216 195 G C 1.277 176.173 174.900 -0.005 0.000 1.162 195 G CA 0.627 45.409 45.100 -0.531 0.000 0.777 195 G HN 0.287 nan 8.290 nan 0.000 0.539 196 Y N 0.486 120.988 120.300 0.335 0.000 2.293 196 Y HA -0.067 4.436 4.550 -0.078 0.000 0.291 196 Y C 2.804 178.953 175.900 0.415 0.000 1.137 196 Y CA 1.264 59.686 58.100 0.536 0.000 1.202 196 Y CB 0.165 38.932 38.460 0.511 0.000 0.990 196 Y HN 0.155 nan 8.280 nan 0.000 0.537 197 K N 1.085 121.618 120.400 0.222 0.000 2.057 197 K HA -0.127 4.146 4.320 -0.078 0.000 0.206 197 K C 1.555 178.188 176.600 0.056 0.000 1.050 197 K CA 1.463 57.604 56.287 -0.243 0.000 0.935 197 K CB -0.566 31.525 32.500 -0.681 0.000 0.715 197 K HN 0.298 nan 8.250 nan 0.000 0.439 198 I N 0.230 120.848 120.570 0.080 0.000 2.179 198 I HA -0.243 3.880 4.170 -0.078 0.000 0.242 198 I C 2.118 178.439 176.117 0.340 0.000 1.088 198 I CA 0.964 62.353 61.300 0.149 0.000 1.357 198 I CB -0.402 37.637 38.000 0.065 0.000 1.051 198 I HN 0.137 nan 8.210 nan 0.000 0.409 199 F N 1.770 121.884 119.950 0.273 0.000 2.065 199 F HA -0.317 4.165 4.527 -0.076 0.000 0.298 199 F C 2.708 178.661 175.800 0.255 0.000 1.112 199 F CA 2.180 60.356 58.000 0.294 0.000 1.212 199 F CB -1.227 38.070 39.000 0.495 0.000 0.975 199 F HN 0.229 nan 8.300 nan 0.000 0.476 200 H N 0.260 119.534 119.070 0.341 0.000 2.289 200 H HA -0.171 4.335 4.556 -0.083 0.000 0.296 200 H C 1.729 177.175 175.328 0.197 0.000 1.091 200 H CA 2.293 58.458 56.048 0.195 0.000 1.274 200 H CB -0.436 29.482 29.762 0.260 0.000 1.364 200 H HN 0.207 nan 8.280 nan 0.000 0.490 201 D N 0.421 120.972 120.400 0.252 0.000 2.144 201 D HA -0.112 4.481 4.640 -0.078 0.000 0.199 201 D C 2.296 178.653 176.300 0.094 0.000 0.984 201 D CA 0.756 54.856 54.000 0.166 0.000 0.834 201 D CB -0.167 40.741 40.800 0.179 0.000 0.955 201 D HN 0.451 nan 8.370 nan 0.000 0.465 202 E N 0.379 120.657 120.200 0.130 0.000 2.106 202 E HA -0.111 4.192 4.350 -0.078 0.000 0.192 202 E C 2.199 178.855 176.600 0.095 0.000 0.984 202 E CA 0.136 56.595 56.400 0.099 0.000 0.806 202 E CB -0.401 29.349 29.700 0.084 0.000 0.750 202 E HN 0.229 nan 8.360 nan 0.000 0.458 203 L N 0.890 122.196 121.223 0.139 0.000 2.017 203 L HA -0.158 4.135 4.340 -0.078 0.000 0.208 203 L C 2.124 179.056 176.870 0.103 0.000 1.073 203 L CA 1.484 56.412 54.840 0.147 0.000 0.745 203 L CB -0.612 41.563 42.059 0.194 0.000 0.894 203 L HN 0.086 nan 8.230 nan 0.000 0.432 204 L N -0.418 120.806 121.223 0.001 0.000 2.131 204 L HA -0.200 4.093 4.340 -0.078 0.000 0.210 204 L C 2.540 179.535 176.870 0.207 0.000 1.092 204 L CA 1.589 56.466 54.840 0.062 0.000 0.759 204 L CB -1.172 40.840 42.059 -0.078 0.000 0.903 204 L HN 0.420 nan 8.230 nan 0.000 0.435 205 K N -0.288 120.196 120.400 0.140 0.000 2.026 205 K HA -0.155 4.118 4.320 -0.078 0.000 0.208 205 K C 1.950 178.634 176.600 0.139 0.000 1.048 205 K CA 1.733 58.096 56.287 0.127 0.000 0.929 205 K CB -0.204 32.350 32.500 0.090 0.000 0.713 205 K HN 0.354 nan 8.250 nan 0.000 0.439 206 V N -0.972 119.021 119.914 0.132 0.000 2.667 206 V HA -0.132 3.941 4.120 -0.078 0.000 0.252 206 V C 1.930 178.131 176.094 0.178 0.000 1.065 206 V CA 1.207 63.595 62.300 0.147 0.000 1.083 206 V CB -0.618 31.214 31.823 0.015 0.000 0.692 206 V HN 0.184 nan 8.190 nan 0.000 0.468 207 I N 0.899 121.591 120.570 0.204 0.000 2.179 207 I HA -0.229 3.894 4.170 -0.078 0.000 0.242 207 I C 2.784 179.073 176.117 0.285 0.000 1.088 207 I CA 2.365 63.831 61.300 0.276 0.000 1.357 207 I CB -0.405 37.770 38.000 0.291 0.000 1.051 207 I HN 0.425 nan 8.210 nan 0.000 0.409 208 E N 0.505 120.869 120.200 0.273 0.000 2.118 208 E HA -0.220 4.083 4.350 -0.078 0.000 0.195 208 E C 2.019 178.649 176.600 0.050 0.000 0.992 208 E CA 1.952 58.401 56.400 0.081 0.000 0.804 208 E CB 0.091 29.694 29.700 -0.161 0.000 0.741 208 E HN 0.405 nan 8.360 nan 0.000 0.458 209 T N -0.488 114.116 114.554 0.083 0.000 2.732 209 T HA -0.072 4.231 4.350 -0.078 0.000 0.261 209 T C 1.339 175.989 174.700 -0.084 0.000 1.040 209 T CA 1.313 63.420 62.100 0.012 0.000 1.145 209 T CB -0.270 68.645 68.868 0.079 0.000 0.866 209 T HN 0.176 nan 8.240 nan 0.000 0.427 210 F N -0.797 119.042 119.950 -0.184 0.000 2.374 210 F HA 0.196 4.675 4.527 -0.081 0.000 0.291 210 F C 0.421 176.034 175.800 -0.312 0.000 1.084 210 F CA 0.195 57.958 58.000 -0.395 0.000 1.413 210 F CB 0.427 38.933 39.000 -0.823 0.000 1.099 210 F HN 0.090 nan 8.300 nan 0.000 0.534 211 Y N 0.076 120.535 120.300 0.266 0.000 2.473 211 Y HA 0.305 4.806 4.550 -0.082 0.000 0.345 211 Y C -1.873 174.122 175.900 0.160 0.000 0.932 211 Y CA -3.654 54.570 58.100 0.207 0.000 1.124 211 Y CB -0.950 37.647 38.460 0.229 0.000 1.162 211 Y HN -0.111 nan 8.280 nan 0.000 0.629 212 P HA -0.255 nan 4.420 nan 0.000 0.218 212 P C 1.204 178.558 177.300 0.090 0.000 1.148 212 P CA 1.620 64.795 63.100 0.125 0.000 0.822 212 P CB 0.315 32.037 31.700 0.036 0.000 0.784 213 Q N -1.166 118.626 119.800 -0.013 0.000 2.364 213 Q HA -0.162 4.131 4.340 -0.078 0.000 0.209 213 Q C 0.731 176.523 176.000 -0.347 0.000 0.977 213 Q CA 1.300 56.969 55.803 -0.224 0.000 0.885 213 Q CB -0.696 27.808 28.738 -0.391 0.000 0.941 213 Q HN 0.250 nan 8.270 nan 0.000 0.464 214 Y N -0.018 120.372 120.300 0.149 0.000 2.584 214 Y HA 0.272 4.775 4.550 -0.078 0.000 0.254 214 Y C 0.206 176.255 175.900 0.247 0.000 1.177 214 Y CA -0.782 57.399 58.100 0.136 0.000 1.216 214 Y CB 0.157 38.609 38.460 -0.014 0.000 1.172 214 Y HN 0.236 nan 8.280 nan 0.000 0.529 215 H N 1.766 120.981 119.070 0.241 0.000 2.582 215 H HA 0.102 4.603 4.556 -0.091 0.000 0.345 215 H C -1.854 173.538 175.328 0.107 0.000 1.104 215 H CA -1.797 54.361 56.048 0.183 0.000 1.390 215 H CB 2.046 31.870 29.762 0.102 0.000 1.461 215 H HN 0.003 nan 8.280 nan 0.000 0.551 216 P HA -0.168 nan 4.420 nan 0.000 0.218 216 P C 1.196 178.517 177.300 0.034 0.000 1.148 216 P CA 1.953 64.895 63.100 -0.265 0.000 0.822 216 P CB 0.085 31.436 31.700 -0.581 0.000 0.784 217 K N -0.480 120.074 120.400 0.258 0.000 2.283 217 K HA -0.072 4.201 4.320 -0.078 0.000 0.202 217 K C 1.209 177.876 176.600 0.112 0.000 1.048 217 K CA 1.633 58.029 56.287 0.181 0.000 0.948 217 K CB -0.668 31.945 32.500 0.189 0.000 0.742 217 K HN 0.160 nan 8.250 nan 0.000 0.458 218 N N -0.372 118.409 118.700 0.135 0.000 2.254 218 N HA 0.169 4.862 4.740 -0.078 0.000 0.190 218 N C -0.265 175.277 175.510 0.054 0.000 1.107 218 N CA -0.278 52.813 53.050 0.070 0.000 0.869 218 N CB 0.333 38.852 38.487 0.053 0.000 0.983 218 N HN 0.089 nan 8.380 nan 0.000 0.487 219 M N 1.003 120.657 119.600 0.091 0.000 2.274 219 M HA 0.119 4.552 4.480 -0.078 0.000 0.344 219 M C 0.209 176.566 176.300 0.095 0.000 1.161 219 M CA -0.303 55.053 55.300 0.094 0.000 1.126 219 M CB 1.372 34.080 32.600 0.181 0.000 1.522 219 M HN 0.088 nan 8.290 nan 0.000 0.461 220 Q N 2.302 122.144 119.800 0.070 0.000 2.289 220 Q HA -0.013 4.280 4.340 -0.078 0.000 0.273 220 Q C -1.522 174.550 176.000 0.120 0.000 1.029 220 Q CA 0.097 55.946 55.803 0.078 0.000 0.896 220 Q CB 0.488 29.245 28.738 0.032 0.000 1.182 220 Q HN 0.580 nan 8.270 nan 0.000 0.385 221 Y N 5.027 125.333 120.300 0.011 0.000 2.531 221 Y HA 0.130 4.689 4.550 0.015 0.000 0.347 221 Y C -0.505 175.396 175.900 0.003 0.000 1.024 221 Y CA 0.006 58.117 58.100 0.018 0.000 1.306 221 Y CB 0.415 38.893 38.460 0.030 0.000 1.149 221 Y HN 0.471 nan 8.280 nan 0.000 0.527 222 K N 6.819 127.069 120.400 -0.250 0.000 2.326 222 K HA 0.408 4.681 4.320 -0.078 0.000 0.275 222 K C -0.757 175.706 176.600 -0.229 0.000 1.018 222 K CA -0.240 55.913 56.287 -0.222 0.000 0.962 222 K CB 0.439 32.771 32.500 -0.280 0.000 0.953 222 K HN 0.785 nan 8.250 nan 0.000 0.475 223 L N 0.652 121.815 121.223 -0.100 0.000 0.585 223 L HA -0.216 4.077 4.340 -0.078 0.000 0.356 223 L C -0.129 176.739 176.870 -0.003 0.000 1.004 223 L CA 0.146 54.959 54.840 -0.044 0.000 1.223 223 L CB -0.490 41.547 42.059 -0.037 0.000 0.012 223 L HN 0.704 nan 8.230 nan 0.000 0.091 224 K N 1.749 122.168 120.400 0.033 0.000 2.485 224 K HA -0.000 4.272 4.320 -0.078 0.000 0.277 224 K C 0.090 176.752 176.600 0.103 0.000 0.990 224 K CA 0.113 56.435 56.287 0.060 0.000 0.994 224 K CB 0.180 32.709 32.500 0.048 0.000 0.906 224 K HN 0.505 nan 8.250 nan 0.000 0.488 225 D N 3.253 123.724 120.400 0.118 0.000 2.488 225 D HA -0.113 4.480 4.640 -0.078 0.000 0.238 225 D C 1.457 177.798 176.300 0.068 0.000 1.138 225 D CA -0.013 54.061 54.000 0.123 0.000 0.873 225 D CB 0.441 41.250 40.800 0.014 0.000 1.183 225 D HN 0.596 nan 8.370 nan 0.000 0.458 226 W N 5.487 126.834 121.300 0.077 0.000 2.331 226 W HA -0.197 4.416 4.660 -0.079 0.000 0.291 226 W C 1.240 177.783 176.519 0.041 0.000 1.214 226 W CA 0.179 57.555 57.345 0.052 0.000 1.228 226 W CB -0.723 28.767 29.460 0.049 0.000 1.135 226 W HN 0.425 nan 8.180 nan 0.000 0.537 227 R N 0.632 120.626 120.500 -0.844 0.000 2.237 227 R HA -0.095 4.198 4.340 -0.078 0.000 0.219 227 R C 1.156 177.275 176.300 -0.302 0.000 1.080 227 R CA 1.532 57.139 56.100 -0.822 0.000 0.995 227 R CB -0.258 29.477 30.300 -0.942 0.000 0.875 227 R HN 0.140 nan 8.270 nan 0.000 0.462 228 D N -0.230 120.067 120.400 -0.173 0.000 2.369 228 D HA 0.048 4.641 4.640 -0.078 0.000 0.211 228 D C -0.003 176.289 176.300 -0.013 0.000 1.077 228 D CA 0.195 54.149 54.000 -0.076 0.000 0.842 228 D CB 0.574 41.340 40.800 -0.057 0.000 0.947 228 D HN -0.106 nan 8.370 nan 0.000 0.509 229 V N 2.230 122.160 119.914 0.026 0.000 2.555 229 V HA 0.065 4.138 4.120 -0.078 0.000 0.286 229 V C 0.908 177.033 176.094 0.052 0.000 1.044 229 V CA -0.389 61.946 62.300 0.059 0.000 1.026 229 V CB 1.056 32.944 31.823 0.107 0.000 0.981 229 V HN -0.006 nan 8.190 nan 0.000 0.480 230 L N 3.059 124.306 121.223 0.040 0.000 2.452 230 L HA 0.149 4.442 4.340 -0.078 0.000 0.267 230 L C 1.637 178.534 176.870 0.045 0.000 1.188 230 L CA -0.013 54.848 54.840 0.035 0.000 0.821 230 L CB 0.173 42.247 42.059 0.025 0.000 1.102 230 L HN 0.706 nan 8.230 nan 0.000 0.470 231 D N 0.866 121.292 120.400 0.042 0.000 2.133 231 D HA -0.276 4.317 4.640 -0.078 0.000 0.192 231 D C 1.425 177.749 176.300 0.040 0.000 1.001 231 D CA 2.072 56.099 54.000 0.045 0.000 0.844 231 D CB 0.174 40.996 40.800 0.037 0.000 0.944 231 D HN 0.779 nan 8.370 nan 0.000 0.447 232 D N -1.473 118.946 120.400 0.032 0.000 2.355 232 D HA 0.083 4.676 4.640 -0.078 0.000 0.218 232 D C 1.610 177.928 176.300 0.030 0.000 1.004 232 D CA 0.955 54.972 54.000 0.028 0.000 0.880 232 D CB -0.404 40.410 40.800 0.022 0.000 0.911 232 D HN 0.357 nan 8.370 nan 0.000 0.528 233 G N 0.261 109.082 108.800 0.036 0.000 2.136 233 G HA2 -0.352 3.561 3.960 -0.078 0.000 0.242 233 G HA3 -0.352 3.561 3.960 -0.078 0.000 0.242 233 G C 1.115 176.033 174.900 0.030 0.000 0.989 233 G CA 0.918 46.041 45.100 0.037 0.000 0.682 233 G HN 0.686 nan 8.290 nan 0.000 0.522 234 S N 0.456 116.171 115.700 0.026 0.000 2.447 234 S HA -0.098 4.325 4.470 -0.078 0.000 0.233 234 S C 1.775 176.387 174.600 0.020 0.000 1.006 234 S CA 1.478 59.690 58.200 0.021 0.000 0.957 234 S CB -0.216 62.994 63.200 0.017 0.000 0.773 234 S HN 1.073 nan 8.310 nan 0.000 0.507 235 N N 1.016 119.730 118.700 0.022 0.000 2.203 235 N HA 0.194 4.886 4.740 -0.078 0.000 0.207 235 N C 1.133 176.657 175.510 0.023 0.000 1.130 235 N CA -0.138 52.924 53.050 0.020 0.000 0.861 235 N CB -0.650 37.847 38.487 0.017 0.000 1.005 235 N HN 0.453 nan 8.380 nan 0.000 0.507 236 I N 0.592 121.179 120.570 0.028 0.000 2.208 236 I HA -0.169 3.954 4.170 -0.078 0.000 0.245 236 I C 1.552 177.683 176.117 0.023 0.000 1.097 236 I CA 1.174 62.493 61.300 0.032 0.000 1.363 236 I CB -0.105 37.916 38.000 0.037 0.000 1.051 236 I HN 0.081 nan 8.210 nan 0.000 0.413 237 M N 0.061 119.673 119.600 0.019 0.000 2.453 237 M HA 0.109 4.542 4.480 -0.078 0.000 0.239 237 M C 2.175 178.482 176.300 0.011 0.000 1.151 237 M CA 0.325 55.633 55.300 0.014 0.000 0.989 237 M CB -0.563 32.047 32.600 0.017 0.000 1.548 237 M HN 0.279 nan 8.290 nan 0.000 0.479 238 S N 1.113 116.820 115.700 0.012 0.000 2.370 238 S HA -0.083 4.340 4.470 -0.078 0.000 0.226 238 S C 1.639 176.243 174.600 0.007 0.000 1.033 238 S CA 0.984 59.190 58.200 0.010 0.000 1.011 238 S CB -0.571 62.635 63.200 0.011 0.000 0.852 238 S HN 0.598 nan 8.310 nan 0.000 0.457 239 L N 1.090 122.317 121.223 0.007 0.000 2.611 239 L HA 0.285 4.578 4.340 -0.078 0.000 0.229 239 L C 0.664 177.534 176.870 0.001 0.000 1.137 239 L CA -0.024 54.819 54.840 0.005 0.000 0.901 239 L CB -0.304 41.760 42.059 0.009 0.000 1.098 239 L HN 0.272 nan 8.230 nan 0.000 0.456 240 E N 0.000 120.199 120.200 -0.001 0.000 2.725 240 E HA 0.000 4.303 4.350 -0.078 0.000 0.291 240 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 240 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440