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_B 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 DDGSNIMS 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 0.000 176.434 176.300 0.224 0.000 1.140 1 M CA 0.000 55.407 55.300 0.178 0.000 0.988 1 M CB 0.000 32.688 32.600 0.146 0.000 1.302 2 D N 0.870 121.385 120.400 0.191 0.000 2.349 2 D HA 0.602 5.247 4.640 0.009 0.000 0.232 2 D C -1.099 175.358 176.300 0.261 0.000 1.071 2 D CA -0.074 54.044 54.000 0.198 0.000 0.832 2 D CB 0.852 41.717 40.800 0.107 0.000 1.086 2 D HN 0.388 nan 8.370 nan 0.000 0.504 3 Y N 0.716 121.030 120.300 0.024 0.000 2.310 3 Y HA 0.367 4.923 4.550 0.010 0.000 0.326 3 Y C 1.151 177.066 175.900 0.025 0.000 1.151 3 Y CA -0.947 57.172 58.100 0.032 0.000 1.195 3 Y CB 1.403 39.881 38.460 0.030 0.000 1.210 3 Y HN 0.474 nan 8.280 nan 0.000 0.483 4 E N 2.159 122.446 120.200 0.145 0.000 2.408 4 E HA 0.098 4.453 4.350 0.009 0.000 0.259 4 E C -0.863 175.772 176.600 0.058 0.000 1.110 4 E CA -0.245 56.195 56.400 0.066 0.000 0.929 4 E CB 0.589 30.302 29.700 0.022 0.000 0.971 4 E HN 0.273 nan 8.360 nan 0.000 0.438 5 K N 1.241 121.638 120.400 -0.004 0.000 2.207 5 K HA 0.376 4.701 4.320 0.009 0.000 0.255 5 K C -1.322 175.281 176.600 0.004 0.000 0.941 5 K CA -0.676 55.616 56.287 0.010 0.000 0.825 5 K CB 0.845 33.350 32.500 0.007 0.000 1.119 5 K HN 0.289 nan 8.250 nan 0.000 0.430 6 F N 4.293 124.137 119.950 -0.176 0.000 2.347 6 F HA 0.409 4.943 4.527 0.012 0.000 0.366 6 F C -1.223 174.518 175.800 -0.098 0.000 1.107 6 F CA -2.100 55.781 58.000 -0.198 0.000 1.058 6 F CB 0.350 39.159 39.000 -0.319 0.000 1.236 6 F HN 0.361 nan 8.300 nan 0.000 0.456 7 L N 7.335 128.665 121.223 0.178 0.000 2.290 7 L HA 0.446 4.791 4.340 0.009 0.000 0.284 7 L C -1.387 175.460 176.870 -0.037 0.000 1.078 7 L CA -0.061 54.795 54.840 0.028 0.000 0.815 7 L CB 0.649 42.728 42.059 0.033 0.000 1.162 7 L HN 0.528 nan 8.230 nan 0.000 0.435 8 L N 6.341 127.519 121.223 -0.076 0.000 2.276 8 L HA 0.404 4.749 4.340 0.009 0.000 0.286 8 L C -0.894 176.083 176.870 0.179 0.000 1.024 8 L CA -0.284 54.545 54.840 -0.018 0.000 0.826 8 L CB 0.770 42.763 42.059 -0.109 0.000 1.211 8 L HN 0.538 nan 8.230 nan 0.000 0.422 9 F N 2.841 122.834 119.950 0.072 0.000 2.467 9 F HA 0.847 5.379 4.527 0.007 0.000 0.336 9 F C 0.362 176.251 175.800 0.148 0.000 1.123 9 F CA -0.372 57.694 58.000 0.110 0.000 0.964 9 F CB 1.591 40.659 39.000 0.114 0.000 1.136 9 F HN 0.487 nan 8.300 nan 0.000 0.447 10 G N 4.597 113.187 108.800 -0.350 0.000 2.393 10 G HA2 0.285 4.250 3.960 0.009 0.000 0.264 10 G HA3 0.285 4.250 3.960 0.009 0.000 0.264 10 G C -1.573 173.160 174.900 -0.277 0.000 1.221 10 G CA -0.165 44.739 45.100 -0.327 0.000 0.912 10 G HN 0.628 nan 8.290 nan 0.000 0.483 11 D N -0.982 119.259 120.400 -0.265 0.000 2.509 11 D HA 0.439 5.084 4.640 0.009 0.000 0.275 11 D C 2.154 178.272 176.300 -0.304 0.000 1.189 11 D CA 0.991 54.861 54.000 -0.215 0.000 1.098 11 D CB -0.203 40.468 40.800 -0.216 0.000 1.177 11 D HN 0.767 nan 8.370 nan 0.000 0.599 12 S N -0.575 114.911 115.700 -0.358 0.000 2.402 12 S HA -0.212 4.263 4.470 0.009 0.000 0.233 12 S C 2.064 176.259 174.600 -0.675 0.000 1.030 12 S CA 1.078 58.834 58.200 -0.741 0.000 1.003 12 S CB -1.055 61.704 63.200 -0.735 0.000 0.813 12 S HN 0.515 nan 8.310 nan 0.000 0.477 13 I N 1.569 121.900 120.570 -0.398 0.000 2.493 13 I HA -0.101 4.074 4.170 0.009 0.000 0.254 13 I C 2.433 178.604 176.117 0.089 0.000 1.160 13 I CA 1.263 62.438 61.300 -0.209 0.000 1.445 13 I CB -0.696 36.956 38.000 -0.581 0.000 1.086 13 I HN 0.356 nan 8.210 nan 0.000 0.433 14 T N -0.364 114.169 114.554 -0.035 0.000 2.894 14 T HA -0.126 4.229 4.350 0.009 0.000 0.258 14 T C 1.803 176.502 174.700 -0.002 0.000 1.043 14 T CA 0.877 63.004 62.100 0.045 0.000 1.141 14 T CB -0.058 68.817 68.868 0.011 0.000 0.873 14 T HN 0.366 nan 8.240 nan 0.000 0.449 15 E N 0.201 120.319 120.200 -0.137 0.000 2.110 15 E HA -0.126 4.229 4.350 0.009 0.000 0.193 15 E C 0.941 177.679 176.600 0.229 0.000 0.988 15 E CA 1.034 57.387 56.400 -0.077 0.000 0.804 15 E CB -0.050 29.533 29.700 -0.195 0.000 0.745 15 E HN 0.384 nan 8.360 nan 0.000 0.458 16 F N -0.215 119.767 119.950 0.054 0.000 2.797 16 F HA 0.297 4.823 4.527 -0.002 0.000 0.302 16 F C 1.815 177.658 175.800 0.071 0.000 1.130 16 F CA 0.166 58.219 58.000 0.088 0.000 1.387 16 F CB -0.585 38.486 39.000 0.118 0.000 1.107 16 F HN 0.048 nan 8.300 nan 0.000 0.577 17 A N -1.186 121.720 122.820 0.144 0.000 2.209 17 A HA -0.016 4.310 4.320 0.009 0.000 0.212 17 A C 1.428 178.688 177.584 -0.540 0.000 1.158 17 A CA 0.824 52.605 52.037 -0.426 0.000 0.742 17 A CB -1.040 17.720 19.000 -0.401 0.000 0.790 17 A HN 0.308 nan 8.150 nan 0.000 0.472 18 F N -0.893 118.937 119.950 -0.199 0.000 2.678 18 F HA 0.229 4.763 4.527 0.012 0.000 0.305 18 F C 0.703 176.430 175.800 -0.123 0.000 1.090 18 F CA -0.574 57.321 58.000 -0.175 0.000 1.272 18 F CB 0.275 39.196 39.000 -0.131 0.000 1.060 18 F HN 0.095 nan 8.300 nan 0.000 0.576 19 N N 0.815 119.552 118.700 0.062 0.000 2.406 19 N HA 0.022 4.768 4.740 0.009 0.000 0.251 19 N C 1.082 176.609 175.510 0.029 0.000 1.069 19 N CA 0.240 53.314 53.050 0.039 0.000 0.947 19 N CB 0.992 39.489 38.487 0.017 0.000 1.111 19 N HN 0.137 nan 8.380 nan 0.000 0.497 20 T N 0.731 115.293 114.554 0.014 0.000 3.113 20 T HA 0.142 4.498 4.350 0.009 0.000 0.256 20 T C 0.626 175.348 174.700 0.037 0.000 1.131 20 T CA 0.553 62.665 62.100 0.021 0.000 1.074 20 T CB 0.019 68.886 68.868 -0.001 0.000 0.944 20 T HN 0.421 nan 8.240 nan 0.000 0.516 21 R N 1.625 122.140 120.500 0.025 0.000 2.748 21 R HA 0.274 4.620 4.340 0.009 0.000 0.283 21 R C -2.012 174.293 176.300 0.008 0.000 1.507 21 R CA -1.483 54.628 56.100 0.018 0.000 1.666 21 R CB 1.026 31.328 30.300 0.003 0.000 1.237 21 R HN 0.266 nan 8.270 nan 0.000 0.633 22 P HA -0.014 nan 4.420 nan 0.000 0.229 22 P C 0.193 177.500 177.300 0.012 0.000 1.160 22 P CA 0.899 64.012 63.100 0.021 0.000 0.777 22 P CB 0.556 32.320 31.700 0.106 0.000 0.814 23 I N -0.212 120.373 120.570 0.025 0.000 2.740 23 I HA 0.261 4.437 4.170 0.009 0.000 0.303 23 I C 0.621 176.743 176.117 0.009 0.000 1.044 23 I CA -1.339 59.974 61.300 0.021 0.000 1.064 23 I CB 1.610 39.631 38.000 0.036 0.000 1.249 23 I HN -0.218 nan 8.210 nan 0.000 0.433 24 E N 2.262 122.464 120.200 0.004 0.000 2.515 24 E HA -0.001 4.354 4.350 0.009 0.000 0.315 24 E C -0.338 176.265 176.600 0.004 0.000 1.523 24 E CA -0.000 56.400 56.400 -0.000 0.000 1.704 24 E CB -0.009 29.688 29.700 -0.005 0.000 1.395 24 E HN 0.478 nan 8.360 nan 0.000 0.490 25 D N -0.932 119.472 120.400 0.008 0.000 2.433 25 D HA 0.099 4.744 4.640 0.009 0.000 0.211 25 D C 1.361 177.666 176.300 0.008 0.000 1.114 25 D CA 0.347 54.352 54.000 0.008 0.000 0.837 25 D CB 0.439 41.246 40.800 0.012 0.000 0.984 25 D HN 0.282 nan 8.370 nan 0.000 0.505 26 G N 0.668 109.472 108.800 0.006 0.000 2.435 26 G HA2 -0.357 3.609 3.960 0.009 0.000 0.245 26 G HA3 -0.357 3.609 3.960 0.009 0.000 0.245 26 G C 0.347 175.253 174.900 0.009 0.000 1.073 26 G CA 0.451 45.554 45.100 0.005 0.000 0.638 26 G HN 0.455 nan 8.290 nan 0.000 0.521 27 K N 1.767 122.176 120.400 0.014 0.000 2.355 27 K HA 0.289 4.614 4.320 0.009 0.000 0.270 27 K C -0.497 176.118 176.600 0.025 0.000 1.003 27 K CA -0.017 56.282 56.287 0.019 0.000 0.957 27 K CB 0.625 33.138 32.500 0.020 0.000 0.939 27 K HN 0.326 nan 8.250 nan 0.000 0.482 28 D N 2.632 123.048 120.400 0.027 0.000 2.210 28 D HA 0.124 4.770 4.640 0.009 0.000 0.249 28 D C -0.007 176.325 176.300 0.054 0.000 1.062 28 D CA -0.028 53.992 54.000 0.033 0.000 0.891 28 D CB 1.402 42.215 40.800 0.023 0.000 1.186 28 D HN 0.309 nan 8.370 nan 0.000 0.432 29 Q N 0.733 120.576 119.800 0.072 0.000 2.399 29 Q HA 0.216 4.561 4.340 0.009 0.000 0.276 29 Q C -0.757 175.328 176.000 0.141 0.000 1.098 29 Q CA -0.988 54.886 55.803 0.120 0.000 0.827 29 Q CB 2.186 31.012 28.738 0.147 0.000 1.386 29 Q HN 0.462 nan 8.270 nan 0.000 0.443 30 Y N 0.797 121.129 120.300 0.052 0.000 2.712 30 Y HA 0.154 4.709 4.550 0.010 0.000 0.333 30 Y C -0.788 175.139 175.900 0.044 0.000 1.225 30 Y CA 0.181 58.301 58.100 0.033 0.000 1.499 30 Y CB 0.467 38.952 38.460 0.042 0.000 1.288 30 Y HN 0.584 nan 8.280 nan 0.000 0.575 31 A N 7.239 129.744 122.820 -0.524 0.000 2.335 31 A HA 0.387 4.712 4.320 0.009 0.000 0.304 31 A C 0.169 177.277 177.584 -0.795 0.000 1.118 31 A CA -0.783 50.955 52.037 -0.498 0.000 0.757 31 A CB 1.053 19.830 19.000 -0.371 0.000 1.188 31 A HN 1.000 nan 8.150 nan 0.000 0.460 32 L N 3.862 124.691 121.223 -0.657 0.000 2.013 32 L HA -0.078 4.267 4.340 0.009 0.000 0.212 32 L C 2.106 178.579 176.870 -0.662 0.000 1.073 32 L CA 3.285 57.842 54.840 -0.471 0.000 0.753 32 L CB -0.715 41.100 42.059 -0.407 0.000 0.890 32 L HN 0.756 nan 8.230 nan 0.000 0.432 33 G N -1.277 106.861 108.800 -1.103 0.000 2.418 33 G HA2 -0.231 3.734 3.960 0.009 0.000 0.217 33 G HA3 -0.231 3.734 3.960 0.009 0.000 0.217 33 G C 1.601 175.861 174.900 -1.067 0.000 1.158 33 G CA 0.923 44.944 45.100 -1.797 0.000 0.771 33 G HN 0.712 nan 8.290 nan 0.000 0.545 34 A N 1.277 123.649 122.820 -0.747 0.000 1.883 34 A HA 0.215 4.541 4.320 0.009 0.000 0.217 34 A C 2.841 180.269 177.584 -0.261 0.000 1.186 34 A CA 2.431 54.290 52.037 -0.297 0.000 0.624 34 A CB -0.895 17.945 19.000 -0.267 0.000 0.822 34 A HN 0.819 nan 8.150 nan 0.000 0.444 35 A N -0.393 122.178 122.820 -0.414 0.000 1.902 35 A HA -0.036 4.289 4.320 0.009 0.000 0.217 35 A C 2.200 179.741 177.584 -0.073 0.000 1.181 35 A CA 1.507 53.361 52.037 -0.305 0.000 0.623 35 A CB -0.614 18.077 19.000 -0.514 0.000 0.818 35 A HN 0.476 nan 8.150 nan 0.000 0.443 36 L N -0.637 120.575 121.223 -0.020 0.000 1.994 36 L HA -0.180 4.165 4.340 0.009 0.000 0.208 36 L C 2.573 179.606 176.870 0.272 0.000 1.071 36 L CA 1.315 56.282 54.840 0.210 0.000 0.745 36 L CB -0.645 41.484 42.059 0.117 0.000 0.892 36 L HN 0.251 nan 8.230 nan 0.000 0.431 37 V N 0.195 120.201 119.914 0.152 0.000 2.287 37 V HA -0.318 3.807 4.120 0.009 0.000 0.248 37 V C 2.245 178.449 176.094 0.183 0.000 1.053 37 V CA 2.243 64.663 62.300 0.200 0.000 1.027 37 V CB -0.787 31.152 31.823 0.194 0.000 0.646 37 V HN 0.525 nan 8.190 nan 0.000 0.447 38 N N 0.844 119.608 118.700 0.106 0.000 2.043 38 N HA -0.247 4.498 4.740 0.009 0.000 0.193 38 N C 1.939 177.509 175.510 0.100 0.000 1.037 38 N CA 2.114 55.215 53.050 0.084 0.000 0.851 38 N CB -0.267 38.233 38.487 0.022 0.000 1.027 38 N HN 0.740 nan 8.380 nan 0.000 0.422 39 E N -1.687 118.554 120.200 0.069 0.000 2.208 39 E HA -0.200 4.155 4.350 0.009 0.000 0.193 39 E C 0.765 177.337 176.600 -0.047 0.000 0.988 39 E CA 0.950 57.341 56.400 -0.016 0.000 0.828 39 E CB -0.442 29.204 29.700 -0.091 0.000 0.763 39 E HN 0.607 nan 8.360 nan 0.000 0.478 40 Y N 1.587 121.978 120.300 0.152 0.000 2.493 40 Y HA 0.147 4.702 4.550 0.009 0.000 0.275 40 Y C 0.839 176.858 175.900 0.198 0.000 1.183 40 Y CA -0.171 58.036 58.100 0.178 0.000 1.258 40 Y CB 0.806 39.385 38.460 0.199 0.000 1.108 40 Y HN -0.098 nan 8.280 nan 0.000 0.521 41 T N 0.970 115.705 114.554 0.302 0.000 2.928 41 T HA 0.044 4.400 4.350 0.009 0.000 0.305 41 T C 0.767 175.635 174.700 0.280 0.000 1.035 41 T CA 0.157 62.422 62.100 0.274 0.000 1.145 41 T CB 0.170 69.168 68.868 0.217 0.000 0.963 41 T HN 0.590 nan 8.240 nan 0.000 0.545 42 R N 2.177 122.837 120.500 0.266 0.000 3.863 42 R HA -0.208 4.137 4.340 0.009 0.000 0.313 42 R C 0.923 177.226 176.300 0.006 0.000 1.202 42 R CA 1.588 57.755 56.100 0.112 0.000 0.852 42 R CB -1.114 29.013 30.300 -0.289 0.000 1.292 42 R HN 0.670 nan 8.270 nan 0.000 0.519 43 K N -1.145 119.356 120.400 0.167 0.000 2.494 43 K HA 0.314 4.639 4.320 0.009 0.000 0.201 43 K C 0.409 177.113 176.600 0.174 0.000 1.338 43 K CA 0.400 56.782 56.287 0.157 0.000 0.935 43 K CB 0.646 33.339 32.500 0.321 0.000 1.514 43 K HN 0.052 nan 8.250 nan 0.000 0.490 44 M N 1.436 121.228 119.600 0.320 0.000 2.365 44 M HA 0.259 4.744 4.480 0.009 0.000 0.287 44 M C -2.127 174.323 176.300 0.250 0.000 1.154 44 M CA -0.634 54.804 55.300 0.230 0.000 0.941 44 M CB 2.356 34.963 32.600 0.013 0.000 1.704 44 M HN -0.118 nan 8.290 nan 0.000 0.479 45 D N 4.193 124.727 120.400 0.224 0.000 2.350 45 D HA 0.307 4.952 4.640 0.009 0.000 0.249 45 D C -0.441 175.896 176.300 0.062 0.000 1.119 45 D CA 0.200 54.270 54.000 0.117 0.000 0.886 45 D CB 1.123 41.953 40.800 0.050 0.000 1.195 45 D HN 0.414 nan 8.370 nan 0.000 0.437 46 I N 2.857 123.458 120.570 0.052 0.000 2.304 46 I HA 0.162 4.337 4.170 0.009 0.000 0.291 46 I C 0.058 176.171 176.117 -0.007 0.000 1.018 46 I CA -0.733 60.576 61.300 0.015 0.000 1.260 46 I CB 0.665 38.711 38.000 0.076 0.000 1.390 46 I HN 0.141 nan 8.210 nan 0.000 0.475 47 L N 7.187 128.388 121.223 -0.037 0.000 2.276 47 L HA 0.352 4.697 4.340 0.009 0.000 0.286 47 L C 0.044 176.889 176.870 -0.041 0.000 1.024 47 L CA -0.019 54.795 54.840 -0.042 0.000 0.826 47 L CB 1.033 43.076 42.059 -0.027 0.000 1.211 47 L HN 0.610 nan 8.230 nan 0.000 0.422 48 Q N 5.292 125.054 119.800 -0.064 0.000 2.322 48 Q HA 0.376 4.721 4.340 0.009 0.000 0.256 48 Q C -0.901 175.045 176.000 -0.091 0.000 0.960 48 Q CA -0.555 55.217 55.803 -0.053 0.000 0.934 48 Q CB 0.644 29.322 28.738 -0.101 0.000 1.200 48 Q HN 0.513 nan 8.270 nan 0.000 0.435 49 R N 3.249 123.727 120.500 -0.037 0.000 2.629 49 R HA 0.352 4.697 4.340 0.009 0.000 0.277 49 R C -0.673 175.484 176.300 -0.239 0.000 1.637 49 R CA -0.271 55.798 56.100 -0.052 0.000 1.663 49 R CB 1.397 31.909 30.300 0.353 0.000 1.228 49 R HN 0.694 nan 8.270 nan 0.000 0.632 50 G N 0.707 109.119 108.800 -0.647 0.000 2.416 50 G HA2 0.673 4.639 3.960 0.009 0.000 0.329 50 G HA3 0.673 4.639 3.960 0.009 0.000 0.329 50 G C -0.974 173.284 174.900 -1.070 0.000 1.173 50 G CA -0.322 44.423 45.100 -0.592 0.000 0.929 50 G HN 0.187 nan 8.290 nan 0.000 0.475 51 F N 1.367 121.145 119.950 -0.287 0.000 2.716 51 F HA 0.358 4.884 4.527 -0.001 0.000 0.354 51 F C 0.504 176.168 175.800 -0.227 0.000 1.168 51 F CA -1.058 56.700 58.000 -0.404 0.000 1.045 51 F CB 2.019 40.474 39.000 -0.909 0.000 1.311 51 F HN 0.369 nan 8.300 nan 0.000 0.477 52 K N 1.921 122.299 120.400 -0.036 0.000 2.491 52 K HA 0.268 4.593 4.320 0.009 0.000 0.279 52 K C 1.231 177.984 176.600 0.254 0.000 1.026 52 K CA 1.446 57.733 56.287 0.002 0.000 1.070 52 K CB 0.187 32.703 32.500 0.027 0.000 0.887 52 K HN 1.004 nan 8.250 nan 0.000 0.481 53 G N 2.824 111.748 108.800 0.207 0.000 2.179 53 G HA2 -0.287 3.678 3.960 0.009 0.000 0.260 53 G HA3 -0.287 3.678 3.960 0.009 0.000 0.260 53 G C -0.425 174.699 174.900 0.373 0.000 0.977 53 G CA 0.274 45.539 45.100 0.275 0.000 0.641 53 G HN 0.599 nan 8.290 nan 0.000 0.533 54 Y N 1.814 122.218 120.300 0.173 0.000 2.326 54 Y HA 0.524 5.076 4.550 0.003 0.000 0.333 54 Y C 1.471 177.381 175.900 0.017 0.000 1.240 54 Y CA 0.169 58.428 58.100 0.265 0.000 1.365 54 Y CB 1.021 39.630 38.460 0.247 0.000 1.289 54 Y HN 0.340 nan 8.280 nan 0.000 0.548 55 T N -2.817 111.715 114.554 -0.037 0.000 2.937 55 T HA 0.293 4.649 4.350 0.009 0.000 0.283 55 T C 1.156 175.808 174.700 -0.079 0.000 1.012 55 T CA -0.164 61.795 62.100 -0.235 0.000 0.997 55 T CB 1.102 69.570 68.868 -0.667 0.000 1.136 55 T HN 0.587 nan 8.240 nan 0.000 0.551 56 S N -0.032 115.654 115.700 -0.023 0.000 2.399 56 S HA -0.169 4.306 4.470 0.009 0.000 0.231 56 S C 2.035 176.630 174.600 -0.007 0.000 1.022 56 S CA 0.807 59.011 58.200 0.007 0.000 0.983 56 S CB -0.696 62.497 63.200 -0.012 0.000 0.803 56 S HN 0.777 nan 8.310 nan 0.000 0.480 57 R N -0.202 120.235 120.500 -0.104 0.000 2.066 57 R HA -0.062 4.284 4.340 0.009 0.000 0.232 57 R C 1.929 178.285 176.300 0.092 0.000 1.131 57 R CA 1.712 57.767 56.100 -0.075 0.000 0.955 57 R CB -0.268 29.905 30.300 -0.211 0.000 0.851 57 R HN 0.539 nan 8.270 nan 0.000 0.432 58 W N 0.091 121.396 121.300 0.008 0.000 2.418 58 W HA 0.120 4.789 4.660 0.014 0.000 0.292 58 W C 2.266 178.868 176.519 0.138 0.000 1.213 58 W CA 0.535 57.885 57.345 0.008 0.000 1.283 58 W CB -1.015 28.322 29.460 -0.204 0.000 1.119 58 W HN 0.259 nan 8.180 nan 0.000 0.542 59 A N 0.354 123.394 122.820 0.367 0.000 1.933 59 A HA -0.145 4.180 4.320 0.009 0.000 0.218 59 A C 2.030 179.847 177.584 0.388 0.000 1.175 59 A CA 1.533 53.769 52.037 0.332 0.000 0.628 59 A CB -0.909 18.152 19.000 0.101 0.000 0.814 59 A HN 0.176 nan 8.150 nan 0.000 0.444 60 L N -0.212 121.160 121.223 0.249 0.000 2.083 60 L HA -0.140 4.205 4.340 0.009 0.000 0.209 60 L C 2.080 179.033 176.870 0.138 0.000 1.083 60 L CA 1.957 56.901 54.840 0.173 0.000 0.752 60 L CB -0.438 41.682 42.059 0.100 0.000 0.899 60 L HN 0.213 nan 8.230 nan 0.000 0.433 61 K N 0.041 120.534 120.400 0.155 0.000 2.097 61 K HA -0.080 4.245 4.320 0.009 0.000 0.205 61 K C 2.040 178.688 176.600 0.080 0.000 1.050 61 K CA 1.961 58.314 56.287 0.111 0.000 0.938 61 K CB -0.371 32.203 32.500 0.124 0.000 0.718 61 K HN 0.649 nan 8.250 nan 0.000 0.442 62 I N -1.952 118.682 120.570 0.108 0.000 3.030 62 I HA -0.045 4.131 4.170 0.009 0.000 0.270 62 I C 2.084 178.202 176.117 0.001 0.000 1.211 62 I CA 0.330 61.652 61.300 0.037 0.000 1.479 62 I CB -0.235 37.722 38.000 -0.071 0.000 1.105 62 I HN -0.151 nan 8.210 nan 0.000 0.447 63 L N 2.871 124.091 121.223 -0.005 0.000 2.012 63 L HA 0.001 4.347 4.340 0.009 0.000 0.210 63 L C -0.520 176.227 176.870 -0.204 0.000 1.073 63 L CA 2.418 57.100 54.840 -0.263 0.000 0.748 63 L CB -1.672 40.185 42.059 -0.336 0.000 0.891 63 L HN 0.145 nan 8.230 nan 0.000 0.431 64 P HA -0.134 nan 4.420 nan 0.000 0.218 64 P C 1.361 178.607 177.300 -0.090 0.000 1.149 64 P CA 1.173 64.225 63.100 -0.080 0.000 0.817 64 P CB -0.055 31.635 31.700 -0.017 0.000 0.785 65 E N -0.411 119.757 120.200 -0.053 0.000 2.077 65 E HA -0.125 4.230 4.350 0.009 0.000 0.193 65 E C 2.111 178.732 176.600 0.036 0.000 0.989 65 E CA 0.987 57.384 56.400 -0.005 0.000 0.800 65 E CB -0.739 28.988 29.700 0.046 0.000 0.746 65 E HN 0.331 nan 8.360 nan 0.000 0.452 66 I N 0.916 121.467 120.570 -0.032 0.000 2.179 66 I HA -0.272 3.903 4.170 0.009 0.000 0.242 66 I C 2.425 178.462 176.117 -0.135 0.000 1.088 66 I CA 0.986 62.258 61.300 -0.047 0.000 1.357 66 I CB -0.291 37.638 38.000 -0.119 0.000 1.051 66 I HN 0.038 nan 8.210 nan 0.000 0.409 67 L N 0.249 121.298 121.223 -0.291 0.000 2.201 67 L HA -0.154 4.191 4.340 0.009 0.000 0.212 67 L C 2.422 179.036 176.870 -0.426 0.000 1.105 67 L CA 1.144 55.663 54.840 -0.535 0.000 0.775 67 L CB -0.562 40.914 42.059 -0.971 0.000 0.913 67 L HN 0.212 nan 8.230 nan 0.000 0.440 68 K N -0.647 119.616 120.400 -0.229 0.000 2.103 68 K HA -0.132 4.193 4.320 0.009 0.000 0.204 68 K C 1.940 178.437 176.600 -0.171 0.000 1.052 68 K CA 1.274 57.468 56.287 -0.155 0.000 0.945 68 K CB -0.066 32.296 32.500 -0.231 0.000 0.722 68 K HN 0.391 nan 8.250 nan 0.000 0.443 69 H N 0.175 119.213 119.070 -0.054 0.000 2.384 69 H HA 0.074 4.637 4.556 0.012 0.000 0.300 69 H C 0.100 175.406 175.328 -0.037 0.000 1.057 69 H CA 0.345 56.373 56.048 -0.034 0.000 1.370 69 H CB 0.446 30.188 29.762 -0.033 0.000 1.417 69 H HN -0.016 nan 8.280 nan 0.000 0.527 70 E N 1.406 121.639 120.200 0.055 0.000 2.313 70 E HA 0.143 4.499 4.350 0.009 0.000 0.276 70 E C -0.066 176.532 176.600 -0.003 0.000 1.031 70 E CA -0.230 56.176 56.400 0.011 0.000 0.857 70 E CB 1.582 31.265 29.700 -0.028 0.000 1.040 70 E HN 0.276 nan 8.360 nan 0.000 0.408 71 S N 2.088 117.798 115.700 0.017 0.000 2.593 71 S HA 0.355 4.830 4.470 0.009 0.000 0.297 71 S C 0.468 175.083 174.600 0.026 0.000 1.112 71 S CA -0.693 57.525 58.200 0.031 0.000 1.043 71 S CB 1.246 64.471 63.200 0.043 0.000 1.054 71 S HN 0.503 nan 8.310 nan 0.000 0.516 72 N N -0.131 118.592 118.700 0.038 0.000 2.776 72 N HA -0.142 4.603 4.740 0.009 0.000 0.250 72 N C -0.802 174.706 175.510 -0.003 0.000 1.112 72 N CA 0.596 53.665 53.050 0.032 0.000 0.733 72 N CB -1.727 36.788 38.487 0.047 0.000 1.097 72 N HN 0.789 nan 8.380 nan 0.000 0.558 73 I N 0.749 121.308 120.570 -0.019 0.000 2.533 73 I HA -0.005 4.170 4.170 0.009 0.000 0.284 73 I C 1.816 177.881 176.117 -0.087 0.000 1.109 73 I CA -0.125 61.142 61.300 -0.055 0.000 1.412 73 I CB 0.800 38.760 38.000 -0.067 0.000 1.396 73 I HN 0.065 nan 8.210 nan 0.000 0.543 74 V N 3.476 123.272 119.914 -0.197 0.000 3.635 74 V HA 0.398 4.523 4.120 0.009 0.000 0.266 74 V C 0.296 176.140 176.094 -0.417 0.000 1.316 74 V CA -0.046 62.056 62.300 -0.331 0.000 1.060 74 V CB 0.337 31.786 31.823 -0.623 0.000 0.820 74 V HN 0.773 nan 8.190 nan 0.000 0.447 75 M N 0.418 119.812 119.600 -0.345 0.000 2.534 75 M HA 0.769 5.255 4.480 0.009 0.000 0.280 75 M C -2.000 174.309 176.300 0.015 0.000 1.217 75 M CA 0.011 55.105 55.300 -0.342 0.000 0.893 75 M CB 2.346 34.537 32.600 -0.682 0.000 1.730 75 M HN 0.289 nan 8.290 nan 0.000 0.483 76 A N 1.266 124.163 122.820 0.129 0.000 2.566 76 A HA 0.736 5.061 4.320 0.009 0.000 0.297 76 A C -0.840 176.955 177.584 0.351 0.000 1.059 76 A CA -0.486 51.737 52.037 0.310 0.000 0.691 76 A CB 1.474 20.556 19.000 0.136 0.000 1.282 76 A HN 0.800 nan 8.150 nan 0.000 0.401 77 T N -0.333 114.447 114.554 0.376 0.000 2.909 77 T HA 0.721 5.076 4.350 0.009 0.000 0.286 77 T C -0.212 174.683 174.700 0.324 0.000 1.002 77 T CA -0.308 61.989 62.100 0.329 0.000 1.074 77 T CB 0.523 69.581 68.868 0.317 0.000 0.984 77 T HN 0.467 nan 8.240 nan 0.000 0.495 78 I N 3.152 123.907 120.570 0.307 0.000 2.382 78 I HA 0.422 4.597 4.170 0.009 0.000 0.286 78 I C -1.079 175.244 176.117 0.344 0.000 1.002 78 I CA -0.803 60.693 61.300 0.327 0.000 1.135 78 I CB 1.437 39.598 38.000 0.268 0.000 1.288 78 I HN 0.580 nan 8.210 nan 0.000 0.448 79 F N 8.823 128.833 119.950 0.101 0.000 2.676 79 F HA 0.630 5.164 4.527 0.012 0.000 0.371 79 F C -1.551 174.246 175.800 -0.005 0.000 1.141 79 F CA -1.074 56.960 58.000 0.056 0.000 1.133 79 F CB 0.555 39.609 39.000 0.089 0.000 1.376 79 F HN 0.178 nan 8.300 nan 0.000 0.491 80 L N 3.172 124.529 121.223 0.223 0.000 2.350 80 L HA 0.860 5.205 4.340 0.009 0.000 0.260 80 L C 0.581 177.587 176.870 0.227 0.000 1.015 80 L CA -0.387 54.489 54.840 0.060 0.000 0.821 80 L CB 2.456 44.569 42.059 0.089 0.000 1.370 80 L HN 0.563 nan 8.230 nan 0.000 0.416 81 G N 0.016 108.816 108.800 -0.001 0.000 2.901 81 G HA2 -0.174 3.791 3.960 0.009 0.000 0.194 81 G HA3 -0.174 3.791 3.960 0.009 0.000 0.194 81 G C 0.865 175.350 174.900 -0.693 0.000 1.020 81 G CA 0.438 45.361 45.100 -0.295 0.000 0.787 81 G HN 0.765 nan 8.290 nan 0.000 0.477 82 A N 0.778 123.236 122.820 -0.605 0.000 2.019 82 A HA 0.035 4.360 4.320 0.009 0.000 0.219 82 A C 2.035 179.382 177.584 -0.396 0.000 1.164 82 A CA 2.304 53.967 52.037 -0.623 0.000 0.644 82 A CB -0.360 18.381 19.000 -0.431 0.000 0.805 82 A HN 0.443 nan 8.150 nan 0.000 0.449 83 N N -0.083 118.410 118.700 -0.344 0.000 2.428 83 N HA -0.041 4.704 4.740 0.009 0.000 0.181 83 N C 0.970 176.295 175.510 -0.308 0.000 1.028 83 N CA 1.318 54.225 53.050 -0.238 0.000 0.877 83 N CB -0.616 37.777 38.487 -0.156 0.000 1.064 83 N HN 0.423 nan 8.380 nan 0.000 0.434 84 D N 1.531 121.711 120.400 -0.366 0.000 2.158 84 D HA -0.097 4.548 4.640 0.009 0.000 0.197 84 D C 1.522 177.454 176.300 -0.614 0.000 0.995 84 D CA 1.294 55.062 54.000 -0.386 0.000 0.846 84 D CB -0.159 40.482 40.800 -0.265 0.000 0.941 84 D HN 0.294 nan 8.370 nan 0.000 0.456 85 A N -0.144 122.094 122.820 -0.970 0.000 2.235 85 A HA 0.033 4.358 4.320 0.009 0.000 0.208 85 A C 1.057 178.399 177.584 -0.403 0.000 1.172 85 A CA -0.152 51.154 52.037 -1.219 0.000 0.786 85 A CB -0.593 17.517 19.000 -1.484 0.000 0.804 85 A HN 0.401 nan 8.150 nan 0.000 0.479 86 C N 0.640 119.811 119.300 -0.214 0.000 2.611 86 C HA 0.196 4.661 4.460 0.009 0.000 0.416 86 C C 2.105 177.078 174.990 -0.029 0.000 1.366 86 C CA 0.528 59.527 59.018 -0.031 0.000 1.761 86 C CB -0.441 27.277 27.740 -0.037 0.000 2.619 86 C HN 0.618 nan 8.230 nan 0.000 0.606 87 S N 2.995 118.751 115.700 0.093 0.000 2.423 87 S HA 0.142 4.617 4.470 0.009 0.000 0.231 87 S C 0.582 175.237 174.600 0.092 0.000 1.014 87 S CA 1.133 59.406 58.200 0.122 0.000 0.965 87 S CB -0.135 63.214 63.200 0.249 0.000 0.785 87 S HN 1.154 nan 8.310 nan 0.000 0.495 88 A N -0.835 122.018 122.820 0.056 0.000 2.581 88 A HA 0.728 5.053 4.320 0.009 0.000 0.290 88 A C 0.067 177.395 177.584 -0.427 0.000 1.119 88 A CA -0.229 51.794 52.037 -0.022 0.000 0.670 88 A CB 0.399 19.518 19.000 0.198 0.000 1.280 88 A HN 1.225 nan 8.150 nan 0.000 0.425 89 G N -0.961 107.508 108.800 -0.551 0.000 2.685 89 G HA2 0.062 4.027 3.960 0.009 0.000 0.387 89 G HA3 0.062 4.027 3.960 0.009 0.000 0.387 89 G C -1.867 172.747 174.900 -0.478 0.000 1.324 89 G CA 0.024 44.492 45.100 -1.054 0.000 0.878 89 G HN 0.901 nan 8.290 nan 0.000 0.527 90 P HA -0.040 nan 4.420 nan 0.000 0.226 90 P C 1.273 178.494 177.300 -0.131 0.000 1.153 90 P CA 1.405 64.450 63.100 -0.092 0.000 0.777 90 P CB 0.094 31.826 31.700 0.054 0.000 0.794 91 Q N -0.063 119.609 119.800 -0.213 0.000 2.392 91 Q HA 0.057 4.403 4.340 0.009 0.000 0.203 91 Q C 0.646 176.463 176.000 -0.306 0.000 0.917 91 Q CA -0.016 55.620 55.803 -0.278 0.000 0.939 91 Q CB 0.083 28.729 28.738 -0.154 0.000 1.063 91 Q HN 0.249 nan 8.270 nan 0.000 0.516 92 S N 0.107 115.651 115.700 -0.260 0.000 2.533 92 S HA 0.315 4.790 4.470 0.009 0.000 0.282 92 S C -0.098 174.399 174.600 -0.172 0.000 1.304 92 S CA -0.598 57.482 58.200 -0.201 0.000 1.063 92 S CB 1.236 64.345 63.200 -0.151 0.000 0.881 92 S HN -0.023 nan 8.310 nan 0.000 0.493 93 V N 5.368 125.209 119.914 -0.120 0.000 2.482 93 V HA 0.423 4.548 4.120 0.009 0.000 0.295 93 V C -2.384 173.764 176.094 0.090 0.000 1.026 93 V CA -1.951 60.329 62.300 -0.034 0.000 0.856 93 V CB 1.507 33.321 31.823 -0.014 0.000 1.001 93 V HN 0.752 nan 8.190 nan 0.000 0.424 94 P HA 0.105 nan 4.420 nan 0.000 0.269 94 P C 0.811 178.149 177.300 0.063 0.000 1.215 94 P CA -0.262 62.886 63.100 0.081 0.000 0.780 94 P CB 0.795 32.515 31.700 0.033 0.000 0.898 95 L N 5.194 126.377 121.223 -0.066 0.000 2.043 95 L HA -0.116 4.229 4.340 0.009 0.000 0.212 95 L C -0.947 175.874 176.870 -0.081 0.000 1.075 95 L CA 2.715 57.389 54.840 -0.277 0.000 0.752 95 L CB -1.992 39.807 42.059 -0.433 0.000 0.891 95 L HN 0.430 nan 8.230 nan 0.000 0.432 96 P HA -0.172 nan 4.420 nan 0.000 0.216 96 P C 1.438 178.736 177.300 -0.004 0.000 1.153 96 P CA 1.347 64.430 63.100 -0.029 0.000 0.844 96 P CB -0.015 31.669 31.700 -0.026 0.000 0.787 97 E N -1.145 119.067 120.200 0.020 0.000 2.077 97 E HA -0.201 4.154 4.350 0.009 0.000 0.193 97 E C 1.861 178.488 176.600 0.046 0.000 0.989 97 E CA 0.797 57.212 56.400 0.024 0.000 0.800 97 E CB -0.530 29.185 29.700 0.025 0.000 0.746 97 E HN 0.073 nan 8.360 nan 0.000 0.452 98 F N 1.659 121.576 119.950 -0.055 0.000 2.065 98 F HA -0.282 4.249 4.527 0.007 0.000 0.298 98 F C 2.059 177.830 175.800 -0.048 0.000 1.112 98 F CA 1.529 59.508 58.000 -0.035 0.000 1.212 98 F CB -0.259 38.745 39.000 0.008 0.000 0.975 98 F HN 0.053 nan 8.300 nan 0.000 0.476 99 I N 0.670 121.192 120.570 -0.081 0.000 2.226 99 I HA -0.281 3.894 4.170 0.009 0.000 0.245 99 I C 2.179 178.194 176.117 -0.169 0.000 1.100 99 I CA 1.949 63.142 61.300 -0.179 0.000 1.374 99 I CB -1.610 36.347 38.000 -0.071 0.000 1.057 99 I HN 0.267 nan 8.210 nan 0.000 0.413 100 D N 0.749 121.088 120.400 -0.103 0.000 2.144 100 D HA -0.173 4.472 4.640 0.009 0.000 0.200 100 D C 1.860 178.107 176.300 -0.088 0.000 0.978 100 D CA 1.072 55.026 54.000 -0.076 0.000 0.833 100 D CB 0.097 40.871 40.800 -0.043 0.000 0.961 100 D HN 0.154 nan 8.370 nan 0.000 0.470 101 N N 0.236 118.868 118.700 -0.113 0.000 2.084 101 N HA -0.121 4.624 4.740 0.009 0.000 0.190 101 N C 1.779 177.214 175.510 -0.126 0.000 1.030 101 N CA 0.739 53.729 53.050 -0.100 0.000 0.849 101 N CB -0.220 38.208 38.487 -0.099 0.000 1.012 101 N HN 0.304 nan 8.380 nan 0.000 0.423 102 I N 1.000 121.418 120.570 -0.254 0.000 2.252 102 I HA -0.161 4.014 4.170 0.009 0.000 0.245 102 I C 2.404 178.460 176.117 -0.101 0.000 1.102 102 I CA 0.791 61.965 61.300 -0.211 0.000 1.385 102 I CB -0.899 36.879 38.000 -0.372 0.000 1.064 102 I HN 0.205 nan 8.210 nan 0.000 0.414 103 R N 1.062 121.500 120.500 -0.104 0.000 2.091 103 R HA -0.203 4.142 4.340 0.009 0.000 0.238 103 R C 2.265 178.548 176.300 -0.028 0.000 1.136 103 R CA 1.551 57.617 56.100 -0.056 0.000 0.959 103 R CB -0.080 30.186 30.300 -0.056 0.000 0.856 103 R HN 0.452 nan 8.270 nan 0.000 0.437 104 Q N -0.241 119.542 119.800 -0.028 0.000 2.124 104 Q HA -0.181 4.164 4.340 0.009 0.000 0.202 104 Q C 2.226 178.230 176.000 0.007 0.000 0.977 104 Q CA 1.991 57.790 55.803 -0.008 0.000 0.850 104 Q CB -0.064 28.672 28.738 -0.005 0.000 0.901 104 Q HN 0.449 nan 8.270 nan 0.000 0.429 105 M N -0.322 119.285 119.600 0.013 0.000 2.117 105 M HA -0.164 4.321 4.480 0.009 0.000 0.262 105 M C 2.257 178.574 176.300 0.028 0.000 1.065 105 M CA 1.118 56.438 55.300 0.033 0.000 1.114 105 M CB -0.264 32.390 32.600 0.090 0.000 1.361 105 M HN 0.051 nan 8.290 nan 0.000 0.408 106 V N -0.288 119.643 119.914 0.027 0.000 2.295 106 V HA -0.240 3.885 4.120 0.009 0.000 0.246 106 V C 2.390 178.502 176.094 0.031 0.000 1.049 106 V CA 2.067 64.388 62.300 0.035 0.000 1.024 106 V CB -0.711 31.130 31.823 0.030 0.000 0.648 106 V HN 0.424 nan 8.190 nan 0.000 0.447 107 S N 0.003 115.715 115.700 0.019 0.000 2.368 107 S HA -0.182 4.293 4.470 0.009 0.000 0.225 107 S C 1.883 176.496 174.600 0.022 0.000 1.030 107 S CA 1.767 59.976 58.200 0.015 0.000 0.999 107 S CB -0.429 62.775 63.200 0.005 0.000 0.844 107 S HN 0.447 nan 8.310 nan 0.000 0.459 108 L N 1.531 122.774 121.223 0.033 0.000 2.046 108 L HA -0.002 4.343 4.340 0.009 0.000 0.208 108 L C 2.163 179.111 176.870 0.131 0.000 1.077 108 L CA 1.729 56.614 54.840 0.075 0.000 0.747 108 L CB -0.586 41.506 42.059 0.056 0.000 0.896 108 L HN 0.293 nan 8.230 nan 0.000 0.432 109 M N -0.834 118.803 119.600 0.061 0.000 2.080 109 M HA -0.265 4.220 4.480 0.009 0.000 0.260 109 M C 2.258 178.601 176.300 0.072 0.000 1.068 109 M CA 1.947 57.279 55.300 0.054 0.000 1.109 109 M CB -0.371 32.239 32.600 0.016 0.000 1.342 109 M HN 0.144 nan 8.290 nan 0.000 0.405 110 K N -0.294 120.132 120.400 0.043 0.000 2.113 110 K HA -0.128 4.197 4.320 0.009 0.000 0.208 110 K C 2.018 178.577 176.600 -0.068 0.000 1.047 110 K CA 1.605 57.904 56.287 0.021 0.000 0.928 110 K CB -0.237 32.282 32.500 0.032 0.000 0.716 110 K HN 0.228 nan 8.250 nan 0.000 0.446 111 S N 0.153 115.808 115.700 -0.075 0.000 2.400 111 S HA -0.144 4.331 4.470 0.009 0.000 0.232 111 S C 1.228 175.567 174.600 -0.434 0.000 1.025 111 S CA 1.231 59.294 58.200 -0.229 0.000 0.993 111 S CB -0.193 62.898 63.200 -0.181 0.000 0.808 111 S HN 0.316 nan 8.310 nan 0.000 0.478 112 Y N 0.039 120.195 120.300 -0.240 0.000 2.468 112 Y HA 0.205 4.761 4.550 0.011 0.000 0.268 112 Y C 0.467 176.282 175.900 -0.141 0.000 1.177 112 Y CA -0.246 57.734 58.100 -0.200 0.000 1.265 112 Y CB -0.555 37.844 38.460 -0.103 0.000 1.103 112 Y HN 0.357 nan 8.280 nan 0.000 0.522 113 H N -1.635 117.483 119.070 0.080 0.000 2.899 113 H HA -0.189 4.372 4.556 0.009 0.000 0.282 113 H C -0.204 175.132 175.328 0.013 0.000 1.198 113 H CA 0.483 56.555 56.048 0.041 0.000 1.140 113 H CB -2.068 27.712 29.762 0.032 0.000 1.317 113 H HN 0.255 nan 8.280 nan 0.000 0.375 114 I N 1.216 121.835 120.570 0.081 0.000 2.441 114 I HA 0.108 4.283 4.170 0.009 0.000 0.287 114 I C 0.827 176.906 176.117 -0.064 0.000 1.049 114 I CA -0.011 61.281 61.300 -0.014 0.000 1.381 114 I CB 0.856 38.845 38.000 -0.018 0.000 1.409 114 I HN 0.128 nan 8.210 nan 0.000 0.523 115 R N 7.163 127.531 120.500 -0.219 0.000 2.248 115 R HA 0.284 4.630 4.340 0.009 0.000 0.337 115 R C -2.440 173.716 176.300 -0.239 0.000 1.085 115 R CA -1.417 54.434 56.100 -0.415 0.000 0.934 115 R CB 0.214 29.820 30.300 -1.158 0.000 1.034 115 R HN 0.286 nan 8.270 nan 0.000 0.465 116 P HA 0.286 nan 4.420 nan 0.000 0.284 116 P C -0.617 176.809 177.300 0.210 0.000 1.258 116 P CA -0.432 62.732 63.100 0.107 0.000 0.824 116 P CB 1.122 32.883 31.700 0.103 0.000 1.038 117 I N 2.234 122.927 120.570 0.205 0.000 2.499 117 I HA 0.398 4.573 4.170 0.009 0.000 0.288 117 I C -0.180 176.038 176.117 0.168 0.000 1.048 117 I CA -0.660 60.751 61.300 0.184 0.000 1.062 117 I CB 1.654 39.799 38.000 0.241 0.000 1.238 117 I HN 0.091 nan 8.210 nan 0.000 0.426 118 I N 6.333 126.990 120.570 0.146 0.000 2.331 118 I HA 0.358 4.533 4.170 0.009 0.000 0.292 118 I C -0.406 175.786 176.117 0.125 0.000 0.998 118 I CA -0.645 60.778 61.300 0.205 0.000 1.267 118 I CB 1.118 39.283 38.000 0.275 0.000 1.386 118 I HN 0.279 nan 8.210 nan 0.000 0.476 119 I N 5.213 125.803 120.570 0.033 0.000 2.354 119 I HA 0.404 4.579 4.170 0.009 0.000 0.292 119 I C 0.708 176.683 176.117 -0.236 0.000 0.989 119 I CA -0.290 60.788 61.300 -0.369 0.000 1.188 119 I CB 1.106 38.636 38.000 -0.783 0.000 1.342 119 I HN 0.559 nan 8.210 nan 0.000 0.457 120 G N 6.558 115.120 108.800 -0.396 0.000 2.451 120 G HA2 0.602 4.567 3.960 0.009 0.000 0.303 120 G HA3 0.602 4.567 3.960 0.009 0.000 0.303 120 G C -2.801 172.054 174.900 -0.076 0.000 1.166 120 G CA -1.216 43.902 45.100 0.030 0.000 0.884 120 G HN 0.317 nan 8.290 nan 0.000 0.514 121 P HA 0.159 nan 4.420 nan 0.000 0.267 121 P C 0.757 178.066 177.300 0.015 0.000 1.200 121 P CA 0.086 63.270 63.100 0.140 0.000 0.772 121 P CB 0.921 32.510 31.700 -0.186 0.000 0.855 122 G N 1.996 110.815 108.800 0.031 0.000 2.494 122 G HA2 0.421 4.386 3.960 0.009 0.000 0.270 122 G HA3 0.421 4.386 3.960 0.009 0.000 0.270 122 G C -0.441 174.436 174.900 -0.038 0.000 1.423 122 G CA -0.762 44.102 45.100 -0.394 0.000 1.055 122 G HN 0.383 nan 8.290 nan 0.000 0.536 123 L N -0.909 120.297 121.223 -0.028 0.000 2.439 123 L HA 0.434 4.779 4.340 0.009 0.000 0.261 123 L C -0.189 176.742 176.870 0.102 0.000 1.153 123 L CA -0.709 54.159 54.840 0.048 0.000 0.808 123 L CB 1.466 43.546 42.059 0.036 0.000 1.126 123 L HN 0.050 nan 8.230 nan 0.000 0.460 124 V N 0.205 120.072 119.914 -0.078 0.000 2.495 124 V HA 0.163 4.288 4.120 0.009 0.000 0.298 124 V C -0.391 175.815 176.094 0.187 0.000 1.031 124 V CA -0.611 61.630 62.300 -0.099 0.000 0.871 124 V CB 1.691 33.206 31.823 -0.513 0.000 0.988 124 V HN 0.619 nan 8.190 nan 0.000 0.432 125 D N 3.687 124.277 120.400 0.317 0.000 2.483 125 D HA 0.134 4.779 4.640 0.009 0.000 0.220 125 D C 1.216 177.674 176.300 0.263 0.000 1.173 125 D CA -0.018 54.206 54.000 0.373 0.000 0.964 125 D CB 0.468 41.374 40.800 0.176 0.000 1.046 125 D HN 0.519 nan 8.370 nan 0.000 0.517 126 R N 2.770 123.407 120.500 0.228 0.000 2.081 126 R HA -0.160 4.185 4.340 0.009 0.000 0.235 126 R C 1.796 178.227 176.300 0.219 0.000 1.131 126 R CA 1.467 57.690 56.100 0.206 0.000 0.960 126 R CB 0.081 30.462 30.300 0.134 0.000 0.856 126 R HN 0.482 nan 8.270 nan 0.000 0.436 127 E N 0.493 120.799 120.200 0.176 0.000 2.070 127 E HA -0.290 4.066 4.350 0.009 0.000 0.197 127 E C 1.883 178.555 176.600 0.120 0.000 1.004 127 E CA 1.769 58.247 56.400 0.129 0.000 0.805 127 E CB 0.013 29.774 29.700 0.101 0.000 0.744 127 E HN 0.264 nan 8.360 nan 0.000 0.451 128 K N 0.094 120.579 120.400 0.140 0.000 2.031 128 K HA -0.155 4.170 4.320 0.009 0.000 0.205 128 K C 2.171 178.876 176.600 0.175 0.000 1.049 128 K CA 1.151 57.516 56.287 0.129 0.000 0.939 128 K CB -0.498 32.076 32.500 0.124 0.000 0.717 128 K HN 0.386 nan 8.250 nan 0.000 0.438 129 W N 2.260 123.589 121.300 0.048 0.000 2.338 129 W HA -0.220 4.443 4.660 0.004 0.000 0.304 129 W C 1.149 177.687 176.519 0.031 0.000 1.212 129 W CA 1.714 59.085 57.345 0.043 0.000 1.264 129 W CB 0.044 29.524 29.460 0.034 0.000 1.142 129 W HN 0.226 nan 8.180 nan 0.000 0.512 130 E N 0.089 120.339 120.200 0.082 0.000 2.274 130 E HA -0.163 4.193 4.350 0.009 0.000 0.194 130 E C 2.023 178.566 176.600 -0.094 0.000 0.996 130 E CA 0.815 57.193 56.400 -0.037 0.000 0.840 130 E CB -0.074 29.685 29.700 0.098 0.000 0.772 130 E HN 0.344 nan 8.360 nan 0.000 0.491 131 K N 0.959 121.327 120.400 -0.054 0.000 2.001 131 K HA -0.145 4.180 4.320 0.009 0.000 0.208 131 K C 2.054 178.582 176.600 -0.120 0.000 1.048 131 K CA 1.205 57.454 56.287 -0.062 0.000 0.932 131 K CB 0.011 32.498 32.500 -0.021 0.000 0.715 131 K HN -0.047 nan 8.250 nan 0.000 0.437 132 E N 0.726 120.830 120.200 -0.161 0.000 2.051 132 E HA -0.098 4.258 4.350 0.009 0.000 0.192 132 E C 0.681 177.093 176.600 -0.313 0.000 0.991 132 E CA 1.120 57.395 56.400 -0.207 0.000 0.799 132 E CB 0.265 29.842 29.700 -0.204 0.000 0.748 132 E HN -0.029 nan 8.360 nan 0.000 0.449 133 K N 0.697 120.792 120.400 -0.509 0.000 2.811 133 K HA 0.152 4.477 4.320 0.009 0.000 0.217 133 K C 1.055 177.450 176.600 -0.341 0.000 1.115 133 K CA 0.179 56.144 56.287 -0.538 0.000 1.179 133 K CB 0.568 32.461 32.500 -1.010 0.000 0.994 133 K HN 0.113 nan 8.250 nan 0.000 0.464 134 S N 0.189 115.746 115.700 -0.237 0.000 2.387 134 S HA -0.222 4.253 4.470 0.009 0.000 0.230 134 S C 1.618 176.111 174.600 -0.179 0.000 1.035 134 S CA 1.183 59.278 58.200 -0.175 0.000 1.014 134 S CB -0.120 63.008 63.200 -0.120 0.000 0.836 134 S HN 0.448 nan 8.310 nan 0.000 0.466 135 E N 1.407 121.506 120.200 -0.168 0.000 2.077 135 E HA -0.152 4.203 4.350 0.009 0.000 0.193 135 E C 2.333 178.803 176.600 -0.216 0.000 0.989 135 E CA 1.397 57.702 56.400 -0.158 0.000 0.800 135 E CB -0.205 29.425 29.700 -0.116 0.000 0.746 135 E HN 0.701 nan 8.360 nan 0.000 0.452 136 E N 0.446 120.520 120.200 -0.209 0.000 2.051 136 E HA -0.179 4.176 4.350 0.009 0.000 0.192 136 E C 2.149 178.521 176.600 -0.380 0.000 0.991 136 E CA 0.719 56.980 56.400 -0.231 0.000 0.799 136 E CB -0.004 29.678 29.700 -0.030 0.000 0.748 136 E HN 0.217 nan 8.360 nan 0.000 0.449 137 I N 1.266 121.626 120.570 -0.350 0.000 2.286 137 I HA -0.228 3.948 4.170 0.009 0.000 0.248 137 I C 2.528 178.372 176.117 -0.455 0.000 1.115 137 I CA 1.052 62.044 61.300 -0.513 0.000 1.392 137 I CB -1.565 36.221 38.000 -0.356 0.000 1.065 137 I HN -0.002 nan 8.210 nan 0.000 0.418 138 A N 0.841 123.481 122.820 -0.301 0.000 1.940 138 A HA -0.161 4.164 4.320 0.009 0.000 0.219 138 A C 2.331 179.755 177.584 -0.267 0.000 1.176 138 A CA 1.365 53.270 52.037 -0.220 0.000 0.631 138 A CB -0.846 18.055 19.000 -0.166 0.000 0.814 138 A HN 0.455 nan 8.150 nan 0.000 0.446 139 L N -1.541 119.417 121.223 -0.442 0.000 2.552 139 L HA 0.152 4.497 4.340 0.009 0.000 0.227 139 L C 1.657 178.239 176.870 -0.480 0.000 1.146 139 L CA 0.574 55.066 54.840 -0.579 0.000 0.858 139 L CB -0.194 41.197 42.059 -1.112 0.000 0.969 139 L HN 0.609 nan 8.230 nan 0.000 0.451 140 G N -1.322 107.234 108.800 -0.407 0.000 2.131 140 G HA2 -0.280 3.685 3.960 0.009 0.000 0.223 140 G HA3 -0.280 3.685 3.960 0.009 0.000 0.223 140 G C -0.176 174.738 174.900 0.025 0.000 0.990 140 G CA -0.541 44.474 45.100 -0.143 0.000 0.671 140 G HN 0.178 nan 8.290 nan 0.000 0.521 141 Y N 0.542 120.680 120.300 -0.269 0.000 2.724 141 Y HA 0.590 5.144 4.550 0.007 0.000 0.332 141 Y C 0.756 176.583 175.900 -0.121 0.000 1.276 141 Y CA -2.118 55.920 58.100 -0.102 0.000 1.597 141 Y CB -1.029 37.409 38.460 -0.038 0.000 1.584 141 Y HN 0.169 nan 8.280 nan 0.000 0.478 142 F N 1.595 121.674 119.950 0.215 0.000 2.399 142 F HA 0.479 5.013 4.527 0.011 0.000 0.342 142 F C 0.781 176.646 175.800 0.109 0.000 1.106 142 F CA -0.528 57.565 58.000 0.155 0.000 1.196 142 F CB 0.889 39.943 39.000 0.090 0.000 1.163 142 F HN 0.022 nan 8.300 nan 0.000 0.547 143 R N 1.390 122.035 120.500 0.242 0.000 2.288 143 R HA 0.399 4.745 4.340 0.009 0.000 0.326 143 R C -0.579 175.589 176.300 -0.220 0.000 0.959 143 R CA -0.579 55.494 56.100 -0.045 0.000 0.834 143 R CB 1.510 31.646 30.300 -0.272 0.000 1.157 143 R HN 0.766 nan 8.270 nan 0.000 0.470 144 T N -1.131 113.280 114.554 -0.238 0.000 2.912 144 T HA 0.240 4.595 4.350 0.009 0.000 0.288 144 T C 0.689 175.180 174.700 -0.349 0.000 1.030 144 T CA -0.952 61.016 62.100 -0.221 0.000 1.020 144 T CB 1.695 70.519 68.868 -0.074 0.000 1.056 144 T HN 0.433 nan 8.240 nan 0.000 0.480 145 N N 0.484 119.018 118.700 -0.276 0.000 2.309 145 N HA -0.066 4.680 4.740 0.009 0.000 0.182 145 N C 1.474 176.951 175.510 -0.056 0.000 1.018 145 N CA 0.969 53.897 53.050 -0.204 0.000 0.876 145 N CB -0.062 38.300 38.487 -0.208 0.000 0.972 145 N HN 0.711 nan 8.380 nan 0.000 0.434 146 E N 0.386 120.558 120.200 -0.046 0.000 2.077 146 E HA -0.124 4.231 4.350 0.009 0.000 0.193 146 E C 1.462 178.099 176.600 0.062 0.000 0.989 146 E CA 0.887 57.286 56.400 -0.001 0.000 0.800 146 E CB -0.100 29.590 29.700 -0.018 0.000 0.746 146 E HN 0.283 nan 8.360 nan 0.000 0.452 147 N N -0.768 117.986 118.700 0.089 0.000 2.216 147 N HA -0.071 4.674 4.740 0.009 0.000 0.183 147 N C 1.158 176.815 175.510 0.246 0.000 1.017 147 N CA 0.627 53.774 53.050 0.162 0.000 0.861 147 N CB -0.082 38.475 38.487 0.118 0.000 0.986 147 N HN 0.016 nan 8.380 nan 0.000 0.428 148 F N 1.013 120.906 119.950 -0.095 0.000 2.126 148 F HA -0.027 4.504 4.527 0.007 0.000 0.299 148 F C 2.317 178.120 175.800 0.005 0.000 1.096 148 F CA 0.850 58.793 58.000 -0.095 0.000 1.255 148 F CB -1.082 37.845 39.000 -0.123 0.000 0.997 148 F HN 0.048 nan 8.300 nan 0.000 0.479 149 A N 0.168 123.100 122.820 0.185 0.000 1.902 149 A HA -0.148 4.178 4.320 0.009 0.000 0.217 149 A C 2.330 179.975 177.584 0.101 0.000 1.181 149 A CA 1.558 53.661 52.037 0.109 0.000 0.623 149 A CB -1.085 17.947 19.000 0.054 0.000 0.818 149 A HN 0.349 nan 8.150 nan 0.000 0.443 150 I N -1.886 118.757 120.570 0.121 0.000 2.163 150 I HA -0.311 3.864 4.170 0.009 0.000 0.243 150 I C 2.388 178.542 176.117 0.062 0.000 1.085 150 I CA 1.605 62.958 61.300 0.088 0.000 1.347 150 I CB -0.412 37.655 38.000 0.111 0.000 1.044 150 I HN 0.391 nan 8.210 nan 0.000 0.408 151 Y N -0.081 120.165 120.300 -0.090 0.000 2.242 151 Y HA -0.232 4.324 4.550 0.010 0.000 0.291 151 Y C 2.985 178.869 175.900 -0.026 0.000 1.137 151 Y CA 1.582 59.593 58.100 -0.148 0.000 1.181 151 Y CB -0.784 37.425 38.460 -0.420 0.000 0.989 151 Y HN 0.114 nan 8.280 nan 0.000 0.527 152 S N -0.204 115.590 115.700 0.156 0.000 2.356 152 S HA -0.184 4.291 4.470 0.009 0.000 0.223 152 S C 1.741 176.353 174.600 0.020 0.000 1.032 152 S CA 1.703 60.017 58.200 0.190 0.000 1.005 152 S CB -0.373 62.961 63.200 0.222 0.000 0.867 152 S HN 0.412 nan 8.310 nan 0.000 0.449 153 D N 1.401 121.802 120.400 0.002 0.000 2.123 153 D HA -0.020 4.625 4.640 0.009 0.000 0.196 153 D C 2.178 178.392 176.300 -0.143 0.000 0.992 153 D CA 1.379 55.338 54.000 -0.068 0.000 0.833 153 D CB -0.641 40.141 40.800 -0.031 0.000 0.954 153 D HN 0.493 nan 8.370 nan 0.000 0.455 154 A N 0.311 123.062 122.820 -0.116 0.000 1.930 154 A HA -0.076 4.249 4.320 0.009 0.000 0.217 154 A C 2.355 179.840 177.584 -0.164 0.000 1.175 154 A CA 0.748 52.709 52.037 -0.126 0.000 0.627 154 A CB -0.648 18.279 19.000 -0.123 0.000 0.815 154 A HN 0.203 nan 8.150 nan 0.000 0.443 155 L N -0.843 120.267 121.223 -0.188 0.000 2.093 155 L HA -0.159 4.187 4.340 0.009 0.000 0.208 155 L C 3.080 179.477 176.870 -0.789 0.000 1.085 155 L CA 0.914 55.557 54.840 -0.329 0.000 0.755 155 L CB -0.499 41.489 42.059 -0.117 0.000 0.904 155 L HN 0.430 nan 8.230 nan 0.000 0.435 156 A N 0.217 122.367 122.820 -1.117 0.000 1.908 156 A HA -0.274 4.051 4.320 0.009 0.000 0.218 156 A C 2.391 179.741 177.584 -0.389 0.000 1.181 156 A CA 2.100 53.561 52.037 -0.961 0.000 0.627 156 A CB -0.441 18.227 19.000 -0.553 0.000 0.818 156 A HN 0.347 nan 8.150 nan 0.000 0.445 157 K N -0.734 119.503 120.400 -0.271 0.000 2.025 157 K HA -0.128 4.197 4.320 0.009 0.000 0.207 157 K C 1.936 178.460 176.600 -0.127 0.000 1.049 157 K CA 1.522 57.720 56.287 -0.150 0.000 0.933 157 K CB -0.307 32.124 32.500 -0.115 0.000 0.714 157 K HN 0.334 nan 8.250 nan 0.000 0.438 158 L N 1.063 122.196 121.223 -0.151 0.000 2.046 158 L HA -0.091 4.255 4.340 0.009 0.000 0.208 158 L C 2.205 179.024 176.870 -0.085 0.000 1.077 158 L CA 2.123 56.898 54.840 -0.108 0.000 0.747 158 L CB -0.758 41.231 42.059 -0.115 0.000 0.896 158 L HN 0.240 nan 8.230 nan 0.000 0.432 159 A N -0.262 122.484 122.820 -0.122 0.000 1.883 159 A HA -0.243 4.083 4.320 0.009 0.000 0.217 159 A C 2.114 179.689 177.584 -0.014 0.000 1.186 159 A CA 1.966 53.970 52.037 -0.056 0.000 0.624 159 A CB -0.879 18.096 19.000 -0.042 0.000 0.822 159 A HN 0.621 nan 8.150 nan 0.000 0.444 160 N N 0.025 118.711 118.700 -0.023 0.000 2.104 160 N HA -0.152 4.593 4.740 0.009 0.000 0.190 160 N C 1.654 177.178 175.510 0.023 0.000 1.024 160 N CA 1.696 54.758 53.050 0.021 0.000 0.853 160 N CB -0.471 38.019 38.487 0.005 0.000 1.008 160 N HN 0.690 nan 8.380 nan 0.000 0.424 161 E N 0.522 120.720 120.200 -0.003 0.000 2.110 161 E HA -0.102 4.253 4.350 0.009 0.000 0.193 161 E C 1.041 177.652 176.600 0.017 0.000 0.988 161 E CA 0.737 57.138 56.400 0.002 0.000 0.804 161 E CB 0.053 29.743 29.700 -0.016 0.000 0.745 161 E HN 0.329 nan 8.360 nan 0.000 0.458 162 E N 0.424 120.635 120.200 0.018 0.000 2.489 162 E HA 0.004 4.359 4.350 0.009 0.000 0.193 162 E C -0.237 176.405 176.600 0.070 0.000 1.057 162 E CA 0.092 56.514 56.400 0.036 0.000 0.866 162 E CB 0.250 29.965 29.700 0.025 0.000 0.916 162 E HN 0.159 nan 8.360 nan 0.000 0.500 163 K N 0.176 120.626 120.400 0.084 0.000 3.150 163 K HA -0.153 4.173 4.320 0.009 0.000 0.267 163 K C -0.112 176.593 176.600 0.174 0.000 1.028 163 K CA 0.615 56.993 56.287 0.152 0.000 0.753 163 K CB -2.131 30.461 32.500 0.153 0.000 1.288 163 K HN 0.111 nan 8.250 nan 0.000 0.473 164 V N -3.176 116.768 119.914 0.049 0.000 2.864 164 V HA 0.730 4.855 4.120 0.009 0.000 0.314 164 V C -2.314 173.511 176.094 -0.449 0.000 1.073 164 V CA -2.447 59.783 62.300 -0.117 0.000 0.956 164 V CB 1.894 33.728 31.823 0.019 0.000 1.023 164 V HN -0.063 nan 8.190 nan 0.000 0.435 165 P HA 0.277 nan 4.420 nan 0.000 0.272 165 P C -1.289 175.904 177.300 -0.179 0.000 1.223 165 P CA 0.171 62.731 63.100 -0.899 0.000 0.784 165 P CB 0.646 31.746 31.700 -1.000 0.000 0.923 166 F N 2.563 122.393 119.950 -0.200 0.000 2.507 166 F HA 0.390 4.922 4.527 0.008 0.000 0.325 166 F C -1.146 174.614 175.800 -0.067 0.000 1.116 166 F CA -1.157 56.785 58.000 -0.097 0.000 0.930 166 F CB 1.573 40.537 39.000 -0.059 0.000 1.146 166 F HN -0.031 nan 8.300 nan 0.000 0.447 167 V N 6.255 125.680 119.914 -0.815 0.000 2.311 167 V HA 0.516 4.641 4.120 0.009 0.000 0.275 167 V C 0.183 175.581 176.094 -1.159 0.000 1.022 167 V CA -0.648 61.228 62.300 -0.707 0.000 0.830 167 V CB 0.800 32.392 31.823 -0.386 0.000 1.012 167 V HN 0.948 nan 8.190 nan 0.000 0.452 168 A N 5.737 128.034 122.820 -0.871 0.000 2.922 168 A HA 0.454 4.779 4.320 0.009 0.000 0.298 168 A C 1.150 178.515 177.584 -0.364 0.000 1.588 168 A CA -0.226 51.456 52.037 -0.591 0.000 1.288 168 A CB -0.210 18.713 19.000 -0.128 0.000 1.130 168 A HN 0.892 nan 8.150 nan 0.000 0.557 169 L N 1.362 122.300 121.223 -0.476 0.000 2.191 169 L HA -0.238 4.107 4.340 0.009 0.000 0.212 169 L C 2.581 179.177 176.870 -0.457 0.000 1.103 169 L CA 1.834 56.364 54.840 -0.516 0.000 0.769 169 L CB -0.508 41.079 42.059 -0.787 0.000 0.908 169 L HN 0.966 nan 8.230 nan 0.000 0.438 170 N N 0.110 118.639 118.700 -0.285 0.000 2.120 170 N HA -0.269 4.476 4.740 0.009 0.000 0.188 170 N C 1.939 177.402 175.510 -0.078 0.000 1.024 170 N CA 0.936 53.884 53.050 -0.171 0.000 0.852 170 N CB -0.193 38.253 38.487 -0.069 0.000 1.003 170 N HN 0.266 nan 8.380 nan 0.000 0.424 171 K N 0.849 121.217 120.400 -0.053 0.000 2.057 171 K HA -0.014 4.311 4.320 0.009 0.000 0.206 171 K C 2.242 178.856 176.600 0.022 0.000 1.050 171 K CA 1.094 57.373 56.287 -0.013 0.000 0.935 171 K CB -0.215 32.284 32.500 -0.001 0.000 0.715 171 K HN 0.280 nan 8.250 nan 0.000 0.439 172 A N 0.637 123.470 122.820 0.021 0.000 1.940 172 A HA -0.142 4.183 4.320 0.009 0.000 0.219 172 A C 1.831 179.545 177.584 0.216 0.000 1.176 172 A CA 1.211 53.304 52.037 0.092 0.000 0.631 172 A CB -0.731 18.316 19.000 0.078 0.000 0.814 172 A HN 0.356 nan 8.150 nan 0.000 0.446 173 F N 0.242 120.147 119.950 -0.075 0.000 2.333 173 F HA -0.091 4.440 4.527 0.007 0.000 0.300 173 F C 2.338 178.142 175.800 0.008 0.000 1.083 173 F CA 1.158 59.130 58.000 -0.047 0.000 1.395 173 F CB -0.526 38.433 39.000 -0.068 0.000 1.056 173 F HN 0.378 nan 8.300 nan 0.000 0.529 174 Q N 0.036 119.919 119.800 0.138 0.000 2.365 174 Q HA -0.090 4.255 4.340 0.009 0.000 0.203 174 Q C 2.058 178.095 176.000 0.061 0.000 0.929 174 Q CA 0.106 55.944 55.803 0.057 0.000 0.948 174 Q CB -0.118 28.605 28.738 -0.024 0.000 1.043 174 Q HN 0.609 nan 8.270 nan 0.000 0.505 175 Q N 0.522 120.360 119.800 0.064 0.000 2.181 175 Q HA -0.197 4.148 4.340 0.009 0.000 0.205 175 Q C 1.000 177.021 176.000 0.036 0.000 0.980 175 Q CA 1.413 57.241 55.803 0.042 0.000 0.862 175 Q CB -0.058 28.702 28.738 0.036 0.000 0.905 175 Q HN 0.397 nan 8.270 nan 0.000 0.429 176 E N 0.594 120.820 120.200 0.043 0.000 2.447 176 E HA 0.174 4.529 4.350 0.009 0.000 0.195 176 E C 0.633 177.265 176.600 0.053 0.000 1.028 176 E CA 0.154 56.576 56.400 0.037 0.000 0.876 176 E CB 0.501 30.215 29.700 0.024 0.000 0.885 176 E HN 0.509 nan 8.360 nan 0.000 0.500 177 G N 0.664 109.510 108.800 0.077 0.000 2.750 177 G HA2 -0.183 3.782 3.960 0.009 0.000 0.228 177 G HA3 -0.183 3.782 3.960 0.009 0.000 0.228 177 G C 0.600 175.578 174.900 0.129 0.000 1.367 177 G CA -0.450 44.702 45.100 0.087 0.000 0.871 177 G HN 0.634 nan 8.290 nan 0.000 0.560 178 G N -1.010 107.862 108.800 0.121 0.000 2.596 178 G HA2 -0.154 3.811 3.960 0.009 0.000 0.295 178 G HA3 -0.154 3.811 3.960 0.009 0.000 0.295 178 G C 0.580 175.617 174.900 0.228 0.000 1.240 178 G CA 1.361 46.539 45.100 0.129 0.000 0.985 178 G HN 1.653 nan 8.290 nan 0.000 0.555 179 D N 1.082 121.551 120.400 0.115 0.000 2.395 179 D HA 0.463 5.108 4.640 0.009 0.000 0.213 179 D C 2.228 178.401 176.300 -0.212 0.000 1.110 179 D CA 1.042 55.030 54.000 -0.020 0.000 0.835 179 D CB -0.102 40.648 40.800 -0.083 0.000 0.965 179 D HN 0.726 nan 8.370 nan 0.000 0.505 180 A N 1.604 124.408 122.820 -0.028 0.000 1.948 180 A HA -0.183 4.142 4.320 0.009 0.000 0.220 180 A C 1.995 179.517 177.584 -0.104 0.000 1.177 180 A CA 1.231 53.232 52.037 -0.060 0.000 0.636 180 A CB -1.197 17.808 19.000 0.008 0.000 0.815 180 A HN 0.569 nan 8.150 nan 0.000 0.449 181 W N 0.040 121.300 121.300 -0.067 0.000 2.364 181 W HA -0.197 4.467 4.660 0.008 0.000 0.281 181 W C 1.345 177.812 176.519 -0.087 0.000 1.219 181 W CA 1.091 58.379 57.345 -0.095 0.000 1.220 181 W CB -1.077 28.372 29.460 -0.017 0.000 1.127 181 W HN 0.485 nan 8.180 nan 0.000 0.556 182 Q N 0.941 120.172 119.800 -0.949 0.000 2.291 182 Q HA -0.186 4.160 4.340 0.009 0.000 0.206 182 Q C 2.231 178.025 176.000 -0.343 0.000 0.976 182 Q CA 1.760 57.065 55.803 -0.831 0.000 0.875 182 Q CB -0.296 27.894 28.738 -0.914 0.000 0.927 182 Q HN 0.539 nan 8.270 nan 0.000 0.450 183 Q N -0.089 119.552 119.800 -0.265 0.000 2.472 183 Q HA 0.007 4.352 4.340 0.009 0.000 0.208 183 Q C 1.455 177.366 176.000 -0.148 0.000 0.958 183 Q CA 0.378 56.083 55.803 -0.163 0.000 0.932 183 Q CB 0.249 28.904 28.738 -0.139 0.000 1.007 183 Q HN 0.402 nan 8.270 nan 0.000 0.508 184 L N 0.196 121.292 121.223 -0.212 0.000 2.554 184 L HA 0.122 4.467 4.340 0.009 0.000 0.226 184 L C 0.343 177.126 176.870 -0.145 0.000 1.137 184 L CA 0.274 54.908 54.840 -0.343 0.000 0.863 184 L CB 0.054 41.607 42.059 -0.843 0.000 0.985 184 L HN 0.116 nan 8.230 nan 0.000 0.451 185 L N -1.589 119.639 121.223 0.008 0.000 2.341 185 L HA 0.365 4.710 4.340 0.009 0.000 0.267 185 L C 1.164 178.123 176.870 0.148 0.000 1.009 185 L CA -0.374 54.566 54.840 0.165 0.000 0.819 185 L CB 1.922 44.109 42.059 0.213 0.000 1.323 185 L HN -0.030 nan 8.230 nan 0.000 0.425 186 T N -3.206 111.484 114.554 0.227 0.000 2.898 186 T HA -0.033 4.322 4.350 0.009 0.000 0.241 186 T C 0.827 175.650 174.700 0.204 0.000 1.024 186 T CA 0.931 63.151 62.100 0.199 0.000 1.174 186 T CB -0.146 68.863 68.868 0.235 0.000 0.873 186 T HN 0.707 nan 8.240 nan 0.000 0.422 187 D N 0.416 120.993 120.400 0.296 0.000 2.402 187 D HA 0.375 5.020 4.640 0.009 0.000 0.216 187 D C 1.468 178.008 176.300 0.400 0.000 1.128 187 D CA 0.305 54.503 54.000 0.330 0.000 0.833 187 D CB -0.167 40.892 40.800 0.431 0.000 0.971 187 D HN 0.717 nan 8.370 nan 0.000 0.503 188 G N -0.092 108.892 108.800 0.307 0.000 2.194 188 G HA2 -0.281 3.684 3.960 0.009 0.000 0.236 188 G HA3 -0.281 3.684 3.960 0.009 0.000 0.236 188 G C 0.439 175.426 174.900 0.144 0.000 0.987 188 G CA 0.426 45.693 45.100 0.278 0.000 0.635 188 G HN 0.417 nan 8.290 nan 0.000 0.520 189 L N -0.583 120.682 121.223 0.069 0.000 2.658 189 L HA 0.552 4.897 4.340 0.009 0.000 0.201 189 L C 0.995 177.834 176.870 -0.051 0.000 1.050 189 L CA 0.563 55.261 54.840 -0.237 0.000 0.893 189 L CB -0.031 41.468 42.059 -0.933 0.000 1.503 189 L HN 0.282 nan 8.230 nan 0.000 0.485 190 H N -0.418 118.775 119.070 0.205 0.000 2.679 190 H HA 0.330 4.893 4.556 0.013 0.000 0.369 190 H C -0.796 174.773 175.328 0.401 0.000 1.178 190 H CA -0.229 55.957 56.048 0.229 0.000 1.419 190 H CB 0.348 30.312 29.762 0.337 0.000 1.458 190 H HN -0.064 nan 8.280 nan 0.000 0.605 191 F N 0.704 120.753 119.950 0.165 0.000 2.384 191 F HA 0.164 4.698 4.527 0.012 0.000 0.338 191 F C 1.002 176.808 175.800 0.011 0.000 1.103 191 F CA -1.228 56.738 58.000 -0.056 0.000 1.157 191 F CB 0.783 39.445 39.000 -0.563 0.000 1.167 191 F HN 0.537 nan 8.300 nan 0.000 0.529 192 S N 0.967 116.797 115.700 0.217 0.000 2.661 192 S HA 0.428 4.903 4.470 0.009 0.000 0.265 192 S C 1.412 176.176 174.600 0.275 0.000 1.225 192 S CA -0.210 58.113 58.200 0.205 0.000 0.986 192 S CB 0.915 64.176 63.200 0.102 0.000 1.008 192 S HN 0.765 nan 8.310 nan 0.000 0.565 193 G N 0.636 109.614 108.800 0.295 0.000 2.469 193 G HA2 -0.227 3.739 3.960 0.009 0.000 0.219 193 G HA3 -0.227 3.739 3.960 0.009 0.000 0.219 193 G C 1.313 176.352 174.900 0.231 0.000 1.150 193 G CA 0.937 46.257 45.100 0.365 0.000 0.763 193 G HN 0.768 nan 8.290 nan 0.000 0.561 194 K N 0.113 120.550 120.400 0.061 0.000 2.063 194 K HA -0.052 4.273 4.320 0.009 0.000 0.208 194 K C 2.779 179.285 176.600 -0.156 0.000 1.048 194 K CA 0.966 57.208 56.287 -0.076 0.000 0.928 194 K CB -0.437 31.995 32.500 -0.112 0.000 0.713 194 K HN 0.287 nan 8.250 nan 0.000 0.442 195 G N 0.279 108.955 108.800 -0.205 0.000 2.418 195 G HA2 -0.248 3.717 3.960 0.009 0.000 0.217 195 G HA3 -0.248 3.717 3.960 0.009 0.000 0.217 195 G C 1.151 176.062 174.900 0.019 0.000 1.158 195 G CA 0.723 45.562 45.100 -0.436 0.000 0.771 195 G HN 0.201 nan 8.290 nan 0.000 0.545 196 Y N 0.827 121.339 120.300 0.354 0.000 2.293 196 Y HA -0.018 4.536 4.550 0.007 0.000 0.291 196 Y C 2.670 178.811 175.900 0.401 0.000 1.137 196 Y CA 1.321 59.747 58.100 0.543 0.000 1.202 196 Y CB -0.150 38.628 38.460 0.529 0.000 0.990 196 Y HN 0.173 nan 8.280 nan 0.000 0.537 197 K N 0.724 121.226 120.400 0.171 0.000 2.057 197 K HA -0.091 4.235 4.320 0.009 0.000 0.206 197 K C 1.794 178.421 176.600 0.045 0.000 1.050 197 K CA 1.439 57.544 56.287 -0.304 0.000 0.935 197 K CB -0.650 31.444 32.500 -0.677 0.000 0.715 197 K HN 0.298 nan 8.250 nan 0.000 0.439 198 I N 0.199 120.814 120.570 0.076 0.000 2.179 198 I HA -0.242 3.934 4.170 0.009 0.000 0.242 198 I C 2.096 178.412 176.117 0.331 0.000 1.088 198 I CA 0.925 62.311 61.300 0.143 0.000 1.357 198 I CB -0.385 37.647 38.000 0.054 0.000 1.051 198 I HN 0.139 nan 8.210 nan 0.000 0.409 199 F N 1.836 121.942 119.950 0.261 0.000 2.065 199 F HA -0.333 4.198 4.527 0.007 0.000 0.298 199 F C 2.736 178.691 175.800 0.259 0.000 1.112 199 F CA 2.236 60.410 58.000 0.289 0.000 1.212 199 F CB -1.231 38.069 39.000 0.500 0.000 0.975 199 F HN 0.238 nan 8.300 nan 0.000 0.476 200 H N 0.068 119.350 119.070 0.353 0.000 2.319 200 H HA -0.155 4.406 4.556 0.008 0.000 0.299 200 H C 1.687 177.135 175.328 0.200 0.000 1.092 200 H CA 2.181 58.350 56.048 0.200 0.000 1.302 200 H CB -0.384 29.532 29.762 0.258 0.000 1.373 200 H HN 0.213 nan 8.280 nan 0.000 0.497 201 D N 0.388 120.924 120.400 0.226 0.000 2.144 201 D HA -0.101 4.544 4.640 0.009 0.000 0.200 201 D C 2.269 178.620 176.300 0.086 0.000 0.978 201 D CA 0.688 54.772 54.000 0.140 0.000 0.833 201 D CB -0.101 40.800 40.800 0.169 0.000 0.961 201 D HN 0.456 nan 8.370 nan 0.000 0.470 202 E N 0.364 120.641 120.200 0.128 0.000 2.107 202 E HA -0.094 4.261 4.350 0.009 0.000 0.191 202 E C 2.183 178.844 176.600 0.101 0.000 0.982 202 E CA 0.096 56.555 56.400 0.100 0.000 0.809 202 E CB -0.315 29.433 29.700 0.080 0.000 0.756 202 E HN 0.226 nan 8.360 nan 0.000 0.459 203 L N 0.878 122.191 121.223 0.150 0.000 2.017 203 L HA -0.143 4.202 4.340 0.009 0.000 0.208 203 L C 2.072 179.008 176.870 0.109 0.000 1.073 203 L CA 1.423 56.360 54.840 0.162 0.000 0.745 203 L CB -0.507 41.679 42.059 0.212 0.000 0.894 203 L HN 0.078 nan 8.230 nan 0.000 0.432 204 L N -0.513 120.711 121.223 0.001 0.000 2.201 204 L HA -0.170 4.175 4.340 0.009 0.000 0.212 204 L C 2.502 179.483 176.870 0.185 0.000 1.105 204 L CA 1.469 56.330 54.840 0.034 0.000 0.775 204 L CB -1.085 40.895 42.059 -0.132 0.000 0.913 204 L HN 0.413 nan 8.230 nan 0.000 0.440 205 K N -0.280 120.200 120.400 0.133 0.000 2.026 205 K HA -0.144 4.181 4.320 0.009 0.000 0.208 205 K C 1.975 178.660 176.600 0.142 0.000 1.048 205 K CA 1.645 58.009 56.287 0.129 0.000 0.929 205 K CB -0.189 32.366 32.500 0.091 0.000 0.713 205 K HN 0.329 nan 8.250 nan 0.000 0.439 206 V N -0.724 119.272 119.914 0.137 0.000 2.515 206 V HA -0.159 3.966 4.120 0.009 0.000 0.250 206 V C 1.918 178.124 176.094 0.186 0.000 1.058 206 V CA 1.320 63.716 62.300 0.159 0.000 1.064 206 V CB -0.632 31.230 31.823 0.066 0.000 0.675 206 V HN 0.190 nan 8.190 nan 0.000 0.461 207 I N 0.804 121.501 120.570 0.212 0.000 2.226 207 I HA -0.226 3.949 4.170 0.009 0.000 0.245 207 I C 2.791 179.081 176.117 0.288 0.000 1.100 207 I CA 2.359 63.828 61.300 0.281 0.000 1.374 207 I CB -0.409 37.758 38.000 0.278 0.000 1.057 207 I HN 0.441 nan 8.210 nan 0.000 0.413 208 E N 0.530 120.902 120.200 0.286 0.000 2.077 208 E HA -0.205 4.150 4.350 0.009 0.000 0.193 208 E C 2.051 178.685 176.600 0.057 0.000 0.989 208 E CA 1.878 58.350 56.400 0.121 0.000 0.800 208 E CB 0.093 29.757 29.700 -0.061 0.000 0.746 208 E HN 0.402 nan 8.360 nan 0.000 0.452 209 T N -0.229 114.369 114.554 0.073 0.000 2.737 209 T HA -0.108 4.247 4.350 0.009 0.000 0.265 209 T C 1.321 175.952 174.700 -0.115 0.000 1.038 209 T CA 1.374 63.468 62.100 -0.010 0.000 1.144 209 T CB -0.265 68.631 68.868 0.047 0.000 0.866 209 T HN 0.151 nan 8.240 nan 0.000 0.434 210 F N -0.743 119.083 119.950 -0.207 0.000 2.317 210 F HA 0.238 4.771 4.527 0.010 0.000 0.290 210 F C 0.442 176.035 175.800 -0.344 0.000 1.075 210 F CA 0.140 57.876 58.000 -0.440 0.000 1.380 210 F CB 0.332 38.773 39.000 -0.931 0.000 1.093 210 F HN 0.092 nan 8.300 nan 0.000 0.524 211 Y N 0.189 120.651 120.300 0.270 0.000 2.480 211 Y HA 0.330 4.886 4.550 0.009 0.000 0.356 211 Y C -1.835 174.161 175.900 0.160 0.000 0.922 211 Y CA -3.582 54.645 58.100 0.212 0.000 1.146 211 Y CB -0.925 37.676 38.460 0.235 0.000 1.185 211 Y HN -0.093 nan 8.280 nan 0.000 0.624 212 P HA -0.240 nan 4.420 nan 0.000 0.219 212 P C 1.136 178.488 177.300 0.087 0.000 1.146 212 P CA 1.518 64.693 63.100 0.126 0.000 0.808 212 P CB 0.318 32.037 31.700 0.032 0.000 0.779 213 Q N -1.152 118.635 119.800 -0.021 0.000 2.364 213 Q HA -0.154 4.192 4.340 0.009 0.000 0.209 213 Q C 0.698 176.493 176.000 -0.340 0.000 0.977 213 Q CA 1.259 56.924 55.803 -0.230 0.000 0.885 213 Q CB -0.680 27.814 28.738 -0.407 0.000 0.941 213 Q HN 0.245 nan 8.270 nan 0.000 0.464 214 Y N -0.009 120.384 120.300 0.156 0.000 2.636 214 Y HA 0.273 4.829 4.550 0.010 0.000 0.260 214 Y C 0.172 176.227 175.900 0.258 0.000 1.177 214 Y CA -0.817 57.371 58.100 0.146 0.000 1.209 214 Y CB 0.134 38.592 38.460 -0.003 0.000 1.166 214 Y HN 0.234 nan 8.280 nan 0.000 0.531 215 H N 1.858 121.075 119.070 0.246 0.000 2.582 215 H HA 0.100 4.662 4.556 0.010 0.000 0.345 215 H C -1.835 173.556 175.328 0.105 0.000 1.104 215 H CA -1.817 54.341 56.048 0.184 0.000 1.390 215 H CB 2.000 31.822 29.762 0.101 0.000 1.461 215 H HN 0.009 nan 8.280 nan 0.000 0.551 216 P HA -0.190 nan 4.420 nan 0.000 0.216 216 P C 1.227 178.555 177.300 0.047 0.000 1.150 216 P CA 2.070 65.008 63.100 -0.270 0.000 0.843 216 P CB 0.098 31.451 31.700 -0.578 0.000 0.787 217 K N -1.380 119.178 120.400 0.263 0.000 2.365 217 K HA -0.029 4.296 4.320 0.009 0.000 0.199 217 K C 1.097 177.760 176.600 0.105 0.000 1.045 217 K CA 1.210 57.597 56.287 0.167 0.000 0.962 217 K CB -0.450 32.145 32.500 0.158 0.000 0.759 217 K HN 0.070 nan 8.250 nan 0.000 0.469 218 N N 0.201 118.979 118.700 0.131 0.000 2.282 218 N HA 0.134 4.879 4.740 0.009 0.000 0.185 218 N C 0.097 175.643 175.510 0.059 0.000 1.099 218 N CA 0.236 53.327 53.050 0.068 0.000 0.878 218 N CB 0.321 38.836 38.487 0.046 0.000 0.993 218 N HN 0.214 nan 8.380 nan 0.000 0.481 219 M N 0.886 120.547 119.600 0.102 0.000 2.250 219 M HA 0.123 4.608 4.480 0.009 0.000 0.344 219 M C 0.604 176.967 176.300 0.104 0.000 1.150 219 M CA -0.147 55.218 55.300 0.109 0.000 1.147 219 M CB 1.195 33.917 32.600 0.204 0.000 1.498 219 M HN -0.059 nan 8.290 nan 0.000 0.461 220 Q N 1.910 121.757 119.800 0.078 0.000 2.289 220 Q HA -0.005 4.341 4.340 0.009 0.000 0.273 220 Q C -1.393 174.683 176.000 0.125 0.000 1.029 220 Q CA 0.029 55.882 55.803 0.083 0.000 0.896 220 Q CB 0.495 29.254 28.738 0.036 0.000 1.182 220 Q HN 0.525 nan 8.270 nan 0.000 0.385 221 Y N 4.935 125.244 120.300 0.014 0.000 2.531 221 Y HA 0.117 4.673 4.550 0.009 0.000 0.347 221 Y C -0.515 175.387 175.900 0.004 0.000 1.024 221 Y CA -0.050 58.062 58.100 0.021 0.000 1.306 221 Y CB 0.371 38.852 38.460 0.035 0.000 1.149 221 Y HN 0.453 nan 8.280 nan 0.000 0.527 222 K N 6.978 127.232 120.400 -0.242 0.000 2.350 222 K HA 0.398 4.723 4.320 0.009 0.000 0.279 222 K C -0.744 175.723 176.600 -0.222 0.000 1.027 222 K CA -0.204 55.949 56.287 -0.224 0.000 0.969 222 K CB 0.440 32.753 32.500 -0.312 0.000 0.954 222 K HN 0.798 nan 8.250 nan 0.000 0.474 223 L N 0.746 121.910 121.223 -0.097 0.000 0.585 223 L HA -0.216 4.129 4.340 0.009 0.000 0.356 223 L C -0.094 176.773 176.870 -0.004 0.000 1.004 223 L CA 0.149 54.964 54.840 -0.041 0.000 1.223 223 L CB -0.502 41.539 42.059 -0.030 0.000 0.012 223 L HN 0.689 nan 8.230 nan 0.000 0.091 224 K N 1.711 122.130 120.400 0.032 0.000 2.485 224 K HA 0.004 4.329 4.320 0.009 0.000 0.277 224 K C 0.049 176.710 176.600 0.102 0.000 0.990 224 K CA 0.092 56.414 56.287 0.058 0.000 0.994 224 K CB 0.206 32.735 32.500 0.048 0.000 0.906 224 K HN 0.524 nan 8.250 nan 0.000 0.488 225 D N 3.348 123.817 120.400 0.114 0.000 2.488 225 D HA -0.109 4.536 4.640 0.009 0.000 0.238 225 D C 1.461 177.802 176.300 0.069 0.000 1.138 225 D CA -0.063 54.011 54.000 0.124 0.000 0.873 225 D CB 0.439 41.252 40.800 0.021 0.000 1.183 225 D HN 0.598 nan 8.370 nan 0.000 0.458 226 W N 5.584 126.932 121.300 0.080 0.000 2.331 226 W HA -0.205 4.460 4.660 0.009 0.000 0.291 226 W C 1.210 177.754 176.519 0.042 0.000 1.214 226 W CA 0.204 57.581 57.345 0.053 0.000 1.228 226 W CB -0.731 28.760 29.460 0.051 0.000 1.135 226 W HN 0.433 nan 8.180 nan 0.000 0.537 227 R N 0.601 120.595 120.500 -0.844 0.000 2.237 227 R HA -0.096 4.249 4.340 0.009 0.000 0.219 227 R C 1.153 177.271 176.300 -0.303 0.000 1.080 227 R CA 1.519 57.124 56.100 -0.826 0.000 0.995 227 R CB -0.261 29.474 30.300 -0.943 0.000 0.875 227 R HN 0.128 nan 8.270 nan 0.000 0.462 228 D N -0.216 120.080 120.400 -0.174 0.000 2.369 228 D HA 0.045 4.690 4.640 0.009 0.000 0.211 228 D C 0.022 176.314 176.300 -0.013 0.000 1.077 228 D CA 0.200 54.154 54.000 -0.076 0.000 0.842 228 D CB 0.530 41.296 40.800 -0.057 0.000 0.947 228 D HN -0.114 nan 8.370 nan 0.000 0.509 229 V N 2.268 122.198 119.914 0.027 0.000 2.572 229 V HA 0.032 4.158 4.120 0.009 0.000 0.291 229 V C 0.954 177.079 176.094 0.052 0.000 1.039 229 V CA -0.351 61.985 62.300 0.060 0.000 1.055 229 V CB 0.852 32.741 31.823 0.110 0.000 0.969 229 V HN 0.011 nan 8.190 nan 0.000 0.482 230 L N 3.239 124.486 121.223 0.040 0.000 2.467 230 L HA 0.099 4.444 4.340 0.009 0.000 0.270 230 L C 1.649 178.546 176.870 0.046 0.000 1.205 230 L CA 0.074 54.935 54.840 0.035 0.000 0.828 230 L CB 0.127 42.201 42.059 0.026 0.000 1.101 230 L HN 0.712 nan 8.230 nan 0.000 0.479 231 D N 0.767 121.193 120.400 0.043 0.000 2.149 231 D HA -0.263 4.382 4.640 0.009 0.000 0.194 231 D C 1.449 177.773 176.300 0.040 0.000 1.001 231 D CA 1.896 55.923 54.000 0.046 0.000 0.849 231 D CB 0.182 41.004 40.800 0.038 0.000 0.939 231 D HN 0.762 nan 8.370 nan 0.000 0.449 232 D N -1.295 119.124 120.400 0.033 0.000 2.355 232 D HA 0.069 4.714 4.640 0.009 0.000 0.218 232 D C 1.627 177.945 176.300 0.030 0.000 1.004 232 D CA 0.951 54.968 54.000 0.028 0.000 0.880 232 D CB -0.457 40.356 40.800 0.022 0.000 0.911 232 D HN 0.325 nan 8.370 nan 0.000 0.528 233 G N 0.379 109.201 108.800 0.037 0.000 2.143 233 G HA2 -0.365 3.600 3.960 0.009 0.000 0.248 233 G HA3 -0.365 3.600 3.960 0.009 0.000 0.248 233 G C 1.131 176.050 174.900 0.032 0.000 0.991 233 G CA 1.008 46.131 45.100 0.039 0.000 0.689 233 G HN 0.674 nan 8.290 nan 0.000 0.522 234 S N 0.460 116.176 115.700 0.027 0.000 2.447 234 S HA -0.110 4.365 4.470 0.009 0.000 0.233 234 S C 1.805 176.417 174.600 0.021 0.000 1.006 234 S CA 1.466 59.680 58.200 0.022 0.000 0.957 234 S CB -0.220 62.991 63.200 0.018 0.000 0.773 234 S HN 1.036 nan 8.310 nan 0.000 0.507 235 N N 1.102 119.817 118.700 0.024 0.000 2.236 235 N HA 0.195 4.940 4.740 0.009 0.000 0.196 235 N C 1.153 176.678 175.510 0.025 0.000 1.114 235 N CA -0.107 52.956 53.050 0.021 0.000 0.859 235 N CB -0.693 37.805 38.487 0.018 0.000 0.982 235 N HN 0.446 nan 8.380 nan 0.000 0.493 236 I N 0.688 121.276 120.570 0.030 0.000 2.194 236 I HA -0.208 3.967 4.170 0.009 0.000 0.246 236 I C 1.683 177.815 176.117 0.026 0.000 1.093 236 I CA 1.253 62.574 61.300 0.034 0.000 1.355 236 I CB -0.109 37.914 38.000 0.039 0.000 1.046 236 I HN 0.091 nan 8.210 nan 0.000 0.413 237 M N -1.442 118.172 119.600 0.022 0.000 2.428 237 M HA 0.235 4.721 4.480 0.009 0.000 0.239 237 M C 0.503 176.811 176.300 0.014 0.000 1.121 237 M CA 0.359 55.670 55.300 0.018 0.000 1.019 237 M CB -0.004 32.608 32.600 0.021 0.000 1.485 237 M HN 0.060 nan 8.290 nan 0.000 0.484 238 S N 0.000 115.709 115.700 0.014 0.000 2.498 238 S HA 0.000 4.475 4.470 0.009 0.000 0.327 238 S CA 0.000 58.207 58.200 0.012 0.000 1.107 238 S CB 0.000 63.207 63.200 0.011 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517