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 2cnw_1_B DATA FIRST_RESID 4 DATA SEQUENCE QLSARLQEAI GRLRGRGRIT EEDLKATLRE IRRALMDADV NLEVARDFVE DATA SEQUENCE RVREEALGKQ VLESLTPAEV ILATVYEALK EALGGEARLP VLKDRNLWFL DATA SEQUENCE VGLQGSGKTT TAAKLALYYK GKGRRPLLVA ADTQRPAARE QLRLLGEKVG DATA SEQUENCE VPVLEVMDGE SPESIRRRVE EKARLEARDL ILVDTAGRLQ IDEPLMGELA DATA SEQUENCE RLKEVLGPDE VLLVLDAMTG QEALSVARAF DEKVGVTGLV LTKLDGDARG DATA SEQUENCE GAALSARHVT GKPIYFAGVS EKPEGLEPFY PERLAGRILG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.011 176.000 0.019 0.000 1.003 4 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 5 L N 2.960 124.194 121.223 0.019 0.000 2.456 5 L HA 0.153 4.493 4.340 0.000 0.000 0.272 5 L C 0.805 177.686 176.870 0.018 0.000 1.189 5 L CA 0.013 54.868 54.840 0.025 0.000 0.846 5 L CB 0.526 42.600 42.059 0.025 0.000 1.111 5 L HN 0.155 nan 8.230 nan 0.000 0.475 6 S N 1.797 117.508 115.700 0.019 0.000 2.563 6 S HA 0.084 4.554 4.470 0.000 0.000 0.284 6 S C 1.232 175.839 174.600 0.011 0.000 1.331 6 S CA -0.218 57.989 58.200 0.013 0.000 1.047 6 S CB 1.252 64.458 63.200 0.010 0.000 0.859 6 S HN 0.736 nan 8.310 nan 0.000 0.514 7 A N 2.774 125.599 122.820 0.008 0.000 1.915 7 A HA -0.267 4.053 4.320 0.000 0.000 0.220 7 A C 2.275 179.864 177.584 0.009 0.000 1.198 7 A CA 2.218 54.260 52.037 0.007 0.000 0.647 7 A CB -1.058 17.945 19.000 0.006 0.000 0.825 7 A HN 1.007 nan 8.150 nan 0.000 0.456 8 R N -0.538 119.967 120.500 0.009 0.000 2.096 8 R HA -0.111 4.229 4.340 0.000 0.000 0.240 8 R C 1.963 178.272 176.300 0.014 0.000 1.139 8 R CA 2.023 58.129 56.100 0.010 0.000 0.952 8 R CB -0.438 29.867 30.300 0.008 0.000 0.854 8 R HN 0.498 nan 8.270 nan 0.000 0.436 9 L N 0.173 121.406 121.223 0.017 0.000 2.313 9 L HA -0.042 4.298 4.340 0.000 0.000 0.214 9 L C 2.605 179.487 176.870 0.020 0.000 1.119 9 L CA 0.850 55.704 54.840 0.023 0.000 0.809 9 L CB -0.169 41.908 42.059 0.030 0.000 0.933 9 L HN 0.341 nan 8.230 nan 0.000 0.449 10 Q N 0.099 119.909 119.800 0.016 0.000 2.291 10 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 10 Q C 1.445 177.451 176.000 0.010 0.000 0.970 10 Q CA 1.286 57.096 55.803 0.012 0.000 0.876 10 Q CB 0.283 29.027 28.738 0.009 0.000 0.935 10 Q HN 0.470 nan 8.270 nan 0.000 0.455 11 E N -1.904 118.303 120.200 0.011 0.000 2.498 11 E HA 0.159 4.509 4.350 0.000 0.000 0.203 11 E C 0.950 177.557 176.600 0.011 0.000 1.013 11 E CA 0.332 56.738 56.400 0.009 0.000 0.927 11 E CB 0.705 30.410 29.700 0.008 0.000 1.012 11 E HN 0.310 nan 8.360 nan 0.000 0.482 12 A N 0.597 123.425 122.820 0.014 0.000 2.095 12 A HA 0.056 4.377 4.320 0.000 0.000 0.212 12 A C 1.770 179.364 177.584 0.017 0.000 1.162 12 A CA 0.461 52.508 52.037 0.017 0.000 0.753 12 A CB 0.226 19.238 19.000 0.021 0.000 0.840 12 A HN 0.083 nan 8.150 nan 0.000 0.468 13 I N -1.044 119.536 120.570 0.017 0.000 3.339 13 I HA 0.051 4.221 4.170 0.000 0.000 0.285 13 I C 2.483 178.607 176.117 0.011 0.000 1.201 13 I CA 1.239 62.548 61.300 0.016 0.000 1.434 13 I CB -1.510 36.501 38.000 0.019 0.000 1.152 13 I HN 0.297 nan 8.210 nan 0.000 0.443 14 G N 2.587 111.392 108.800 0.009 0.000 2.442 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 14 G C 1.542 176.445 174.900 0.005 0.000 1.141 14 G CA 0.672 45.776 45.100 0.006 0.000 0.763 14 G HN 0.504 nan 8.290 nan 0.000 0.554 15 R N 0.108 120.612 120.500 0.007 0.000 2.366 15 R HA 0.277 4.617 4.340 0.000 0.000 0.201 15 R C 1.032 177.336 176.300 0.006 0.000 1.057 15 R CA 0.770 56.874 56.100 0.006 0.000 1.086 15 R CB -0.347 29.957 30.300 0.007 0.000 0.914 15 R HN 0.415 nan 8.270 nan 0.000 0.476 16 L N -0.771 120.455 121.223 0.006 0.000 3.217 16 L HA 0.310 4.650 4.340 0.000 0.000 0.288 16 L C 0.206 177.079 176.870 0.004 0.000 1.202 16 L CA -0.594 54.249 54.840 0.006 0.000 1.027 16 L CB 0.358 42.422 42.059 0.008 0.000 1.427 16 L HN 0.030 nan 8.230 nan 0.000 0.600 17 R N 1.681 122.183 120.500 0.003 0.000 2.399 17 R HA 0.245 4.585 4.340 0.000 0.000 0.324 17 R C 1.033 177.333 176.300 0.000 0.000 1.030 17 R CA 0.829 56.930 56.100 0.001 0.000 0.984 17 R CB 0.170 30.471 30.300 0.001 0.000 0.961 17 R HN 0.329 nan 8.270 nan 0.000 0.433 18 G N 2.952 111.752 108.800 -0.001 0.000 2.160 18 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 18 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 18 G C 0.189 175.088 174.900 -0.000 0.000 1.008 18 G CA 0.023 45.122 45.100 -0.001 0.000 0.724 18 G HN 0.436 nan 8.290 nan 0.000 0.514 19 R N -0.091 120.409 120.500 0.000 0.000 2.603 19 R HA 0.767 5.107 4.340 0.000 0.000 0.225 19 R C 1.336 177.636 176.300 0.000 0.000 1.300 19 R CA -0.013 56.088 56.100 0.001 0.000 1.075 19 R CB -0.634 29.667 30.300 0.002 0.000 1.663 19 R HN 0.375 nan 8.270 nan 0.000 0.546 20 G N -0.072 108.728 108.800 0.001 0.000 2.630 20 G HA2 0.316 4.276 3.960 0.000 0.000 0.223 20 G HA3 0.316 4.276 3.960 0.000 0.000 0.223 20 G C -0.320 174.581 174.900 0.001 0.000 1.434 20 G CA -0.618 44.482 45.100 0.000 0.000 1.057 20 G HN 0.205 nan 8.290 nan 0.000 0.570 21 R N -0.924 119.576 120.500 0.001 0.000 2.827 21 R HA 0.365 4.705 4.340 0.000 0.000 0.269 21 R C -0.089 176.212 176.300 0.001 0.000 1.048 21 R CA 0.175 56.276 56.100 0.001 0.000 1.173 21 R CB 0.387 30.687 30.300 0.000 0.000 1.070 21 R HN 0.505 nan 8.270 nan 0.000 0.498 22 I N -3.392 117.180 120.570 0.002 0.000 3.322 22 I HA 0.584 4.754 4.170 0.000 0.000 0.313 22 I C 0.007 176.125 176.117 0.002 0.000 1.129 22 I CA -0.765 60.536 61.300 0.002 0.000 0.963 22 I CB 2.114 40.116 38.000 0.004 0.000 1.273 22 I HN 0.698 nan 8.210 nan 0.000 0.473 23 T N -2.589 111.967 114.554 0.002 0.000 2.762 23 T HA 0.467 4.817 4.350 0.000 0.000 0.272 23 T C 0.393 175.094 174.700 0.002 0.000 0.982 23 T CA -0.555 61.546 62.100 0.002 0.000 1.013 23 T CB 0.984 69.853 68.868 0.002 0.000 1.309 23 T HN 0.600 nan 8.240 nan 0.000 0.572 24 E N 0.086 120.287 120.200 0.001 0.000 2.512 24 E HA 0.010 4.360 4.350 0.000 0.000 0.195 24 E C 0.916 177.518 176.600 0.003 0.000 1.083 24 E CA 0.459 56.860 56.400 0.001 0.000 0.873 24 E CB 0.209 29.910 29.700 0.001 0.000 0.897 24 E HN 0.685 nan 8.360 nan 0.000 0.514 25 E N 0.542 120.744 120.200 0.003 0.000 2.367 25 E HA -0.032 4.318 4.350 0.000 0.000 0.204 25 E C 1.271 177.875 176.600 0.005 0.000 0.840 25 E CA 0.481 56.884 56.400 0.004 0.000 1.051 25 E CB 0.199 29.901 29.700 0.003 0.000 1.051 25 E HN -0.004 nan 8.360 nan 0.000 0.509 26 D N 0.680 121.083 120.400 0.005 0.000 2.117 26 D HA -0.148 4.492 4.640 0.000 0.000 0.197 26 D C 1.840 178.144 176.300 0.008 0.000 0.987 26 D CA 1.115 55.118 54.000 0.006 0.000 0.829 26 D CB 0.106 40.910 40.800 0.005 0.000 0.961 26 D HN 0.202 nan 8.370 nan 0.000 0.460 27 L N 1.389 122.617 121.223 0.007 0.000 2.131 27 L HA -0.061 4.279 4.340 0.000 0.000 0.206 27 L C 2.208 179.083 176.870 0.010 0.000 1.087 27 L CA 1.505 56.350 54.840 0.009 0.000 0.767 27 L CB -0.392 41.670 42.059 0.005 0.000 0.917 27 L HN -0.194 nan 8.230 nan 0.000 0.441 28 K N -0.380 120.025 120.400 0.008 0.000 2.044 28 K HA -0.217 4.103 4.320 0.000 0.000 0.210 28 K C 1.976 178.583 176.600 0.011 0.000 1.049 28 K CA 1.689 57.981 56.287 0.008 0.000 0.927 28 K CB -0.297 32.206 32.500 0.006 0.000 0.713 28 K HN 0.434 nan 8.250 nan 0.000 0.443 29 A N 0.223 123.049 122.820 0.011 0.000 1.930 29 A HA -0.115 4.205 4.320 0.000 0.000 0.217 29 A C 2.137 179.730 177.584 0.016 0.000 1.175 29 A CA 2.079 54.123 52.037 0.012 0.000 0.627 29 A CB -0.806 18.200 19.000 0.010 0.000 0.815 29 A HN 0.471 nan 8.150 nan 0.000 0.443 30 T N 0.405 114.970 114.554 0.017 0.000 2.770 30 T HA 0.004 4.354 4.350 0.000 0.000 0.263 30 T C 1.803 176.522 174.700 0.031 0.000 1.039 30 T CA 1.176 63.290 62.100 0.023 0.000 1.142 30 T CB -0.322 68.560 68.868 0.022 0.000 0.868 30 T HN 0.334 nan 8.240 nan 0.000 0.435 31 L N 0.772 122.013 121.223 0.030 0.000 2.131 31 L HA -0.074 4.266 4.340 0.000 0.000 0.210 31 L C 2.864 179.758 176.870 0.040 0.000 1.092 31 L CA 1.260 56.124 54.840 0.040 0.000 0.759 31 L CB -0.555 41.522 42.059 0.030 0.000 0.903 31 L HN 0.219 nan 8.230 nan 0.000 0.435 32 R N 0.211 120.728 120.500 0.028 0.000 2.081 32 R HA -0.165 4.175 4.340 0.000 0.000 0.235 32 R C 2.167 178.481 176.300 0.024 0.000 1.131 32 R CA 1.277 57.392 56.100 0.024 0.000 0.960 32 R CB 0.038 30.348 30.300 0.017 0.000 0.856 32 R HN 0.310 nan 8.270 nan 0.000 0.436 33 E N 0.467 120.681 120.200 0.024 0.000 2.106 33 E HA -0.156 4.194 4.350 0.000 0.000 0.192 33 E C 2.061 178.677 176.600 0.027 0.000 0.984 33 E CA 1.152 57.566 56.400 0.022 0.000 0.806 33 E CB -0.073 29.639 29.700 0.021 0.000 0.750 33 E HN 0.453 nan 8.360 nan 0.000 0.458 34 I N 0.587 121.181 120.570 0.041 0.000 2.286 34 I HA -0.246 3.924 4.170 0.000 0.000 0.248 34 I C 2.755 178.901 176.117 0.050 0.000 1.115 34 I CA 0.907 62.240 61.300 0.056 0.000 1.392 34 I CB -0.238 37.818 38.000 0.092 0.000 1.065 34 I HN -0.015 nan 8.210 nan 0.000 0.418 35 R N 1.096 121.627 120.500 0.052 0.000 2.081 35 R HA -0.125 4.215 4.340 0.000 0.000 0.235 35 R C 2.476 178.783 176.300 0.013 0.000 1.131 35 R CA 1.350 57.474 56.100 0.040 0.000 0.960 35 R CB -0.052 30.272 30.300 0.041 0.000 0.856 35 R HN 0.269 nan 8.270 nan 0.000 0.436 36 R N -0.336 120.171 120.500 0.012 0.000 2.120 36 R HA -0.065 4.276 4.340 0.000 0.000 0.234 36 R C 2.258 178.555 176.300 -0.004 0.000 1.123 36 R CA 1.229 57.331 56.100 0.003 0.000 0.975 36 R CB -0.232 30.072 30.300 0.006 0.000 0.866 36 R HN 0.232 nan 8.270 nan 0.000 0.446 37 A N 1.271 124.090 122.820 -0.002 0.000 1.873 37 A HA -0.106 4.214 4.320 0.000 0.000 0.215 37 A C 2.153 179.719 177.584 -0.031 0.000 1.186 37 A CA 1.045 53.077 52.037 -0.010 0.000 0.616 37 A CB -0.493 18.506 19.000 -0.001 0.000 0.823 37 A HN 0.158 nan 8.150 nan 0.000 0.442 38 L N -1.591 119.603 121.223 -0.048 0.000 2.046 38 L HA -0.194 4.146 4.340 0.000 0.000 0.208 38 L C 2.831 179.662 176.870 -0.065 0.000 1.077 38 L CA 1.681 56.468 54.840 -0.088 0.000 0.747 38 L CB -0.472 41.511 42.059 -0.126 0.000 0.896 38 L HN 0.413 nan 8.230 nan 0.000 0.432 39 M N -0.289 119.287 119.600 -0.041 0.000 2.159 39 M HA -0.245 4.235 4.480 0.000 0.000 0.263 39 M C 1.557 177.842 176.300 -0.026 0.000 1.063 39 M CA 1.820 57.102 55.300 -0.031 0.000 1.110 39 M CB -0.182 32.407 32.600 -0.019 0.000 1.374 39 M HN 0.142 nan 8.290 nan 0.000 0.411 40 D N -0.377 120.010 120.400 -0.022 0.000 2.224 40 D HA -0.015 4.625 4.640 0.000 0.000 0.205 40 D C 1.444 177.732 176.300 -0.022 0.000 0.965 40 D CA 1.088 55.077 54.000 -0.018 0.000 0.852 40 D CB 0.137 40.930 40.800 -0.012 0.000 0.947 40 D HN 0.358 nan 8.370 nan 0.000 0.494 41 A N -0.038 122.762 122.820 -0.032 0.000 2.259 41 A HA 0.039 4.359 4.320 0.000 0.000 0.208 41 A C 0.195 177.756 177.584 -0.038 0.000 1.201 41 A CA 0.348 52.364 52.037 -0.036 0.000 0.824 41 A CB 0.040 19.010 19.000 -0.051 0.000 0.838 41 A HN 0.146 nan 8.150 nan 0.000 0.485 42 D N -1.186 119.193 120.400 -0.035 0.000 2.981 42 D HA -0.127 4.513 4.640 0.000 0.000 0.223 42 D C -0.172 176.101 176.300 -0.045 0.000 1.151 42 D CA 0.878 54.858 54.000 -0.033 0.000 0.827 42 D CB -2.063 38.723 40.800 -0.023 0.000 1.101 42 D HN 0.257 nan 8.370 nan 0.000 0.426 43 V N 1.578 121.454 119.914 -0.064 0.000 2.585 43 V HA -0.036 4.084 4.120 0.000 0.000 0.296 43 V C 1.395 177.451 176.094 -0.063 0.000 1.035 43 V CA -0.272 61.980 62.300 -0.081 0.000 1.084 43 V CB 1.171 32.919 31.823 -0.124 0.000 0.953 43 V HN 0.249 nan 8.190 nan 0.000 0.483 44 N N 3.994 122.658 118.700 -0.060 0.000 2.292 44 N HA -0.044 4.696 4.740 0.000 0.000 0.258 44 N C 1.275 176.752 175.510 -0.056 0.000 1.261 44 N CA 0.009 53.029 53.050 -0.049 0.000 0.845 44 N CB 0.712 39.171 38.487 -0.045 0.000 1.064 44 N HN 0.785 nan 8.380 nan 0.000 0.471 45 L N 2.187 123.388 121.223 -0.037 0.000 2.131 45 L HA -0.094 4.246 4.340 0.000 0.000 0.210 45 L C 1.554 178.405 176.870 -0.032 0.000 1.092 45 L CA 1.150 55.972 54.840 -0.030 0.000 0.759 45 L CB -0.330 41.718 42.059 -0.017 0.000 0.903 45 L HN 0.537 nan 8.230 nan 0.000 0.435 46 E N 0.955 121.132 120.200 -0.038 0.000 2.047 46 E HA -0.141 4.209 4.350 0.000 0.000 0.191 46 E C 2.361 178.909 176.600 -0.086 0.000 0.987 46 E CA 1.399 57.774 56.400 -0.041 0.000 0.799 46 E CB -0.264 29.421 29.700 -0.026 0.000 0.752 46 E HN 0.379 nan 8.360 nan 0.000 0.449 47 V N 1.445 121.267 119.914 -0.154 0.000 2.490 47 V HA -0.252 3.868 4.120 0.000 0.000 0.250 47 V C 2.262 178.277 176.094 -0.131 0.000 1.061 47 V CA 1.755 63.877 62.300 -0.296 0.000 1.064 47 V CB -0.653 30.954 31.823 -0.359 0.000 0.670 47 V HN 0.328 nan 8.190 nan 0.000 0.461 48 A N 0.004 122.781 122.820 -0.072 0.000 1.898 48 A HA -0.214 4.106 4.320 0.000 0.000 0.216 48 A C 2.306 179.922 177.584 0.053 0.000 1.181 48 A CA 1.868 53.898 52.037 -0.011 0.000 0.620 48 A CB -0.487 18.492 19.000 -0.034 0.000 0.819 48 A HN 0.442 nan 8.150 nan 0.000 0.442 49 R N 0.199 120.709 120.500 0.018 0.000 2.097 49 R HA -0.192 4.148 4.340 0.000 0.000 0.236 49 R C 2.092 178.416 176.300 0.040 0.000 1.135 49 R CA 2.052 58.167 56.100 0.026 0.000 0.934 49 R CB -0.563 29.741 30.300 0.007 0.000 0.846 49 R HN 0.623 nan 8.270 nan 0.000 0.431 50 D N -0.716 119.697 120.400 0.022 0.000 2.126 50 D HA -0.249 4.391 4.640 0.000 0.000 0.190 50 D C 1.802 178.140 176.300 0.062 0.000 1.001 50 D CA 1.655 55.673 54.000 0.030 0.000 0.841 50 D CB -0.257 40.542 40.800 -0.003 0.000 0.949 50 D HN 0.213 nan 8.370 nan 0.000 0.446 51 F N 1.369 121.289 119.950 -0.050 0.000 2.043 51 F HA -0.296 4.231 4.527 0.000 0.000 0.297 51 F C 2.437 178.230 175.800 -0.011 0.000 1.121 51 F CA 3.005 60.989 58.000 -0.027 0.000 1.199 51 F CB -0.711 38.265 39.000 -0.039 0.000 0.968 51 F HN -0.007 nan 8.300 nan 0.000 0.478 52 V N -1.380 118.626 119.914 0.155 0.000 2.515 52 V HA -0.218 3.902 4.120 0.000 0.000 0.250 52 V C 2.121 178.194 176.094 -0.036 0.000 1.058 52 V CA 2.066 64.398 62.300 0.053 0.000 1.064 52 V CB -1.133 30.765 31.823 0.124 0.000 0.675 52 V HN 0.598 nan 8.190 nan 0.000 0.461 53 E N 0.897 121.087 120.200 -0.017 0.000 2.085 53 E HA -0.302 4.048 4.350 0.000 0.000 0.194 53 E C 2.484 179.047 176.600 -0.062 0.000 0.994 53 E CA 1.700 58.084 56.400 -0.027 0.000 0.801 53 E CB -0.198 29.498 29.700 -0.007 0.000 0.743 53 E HN 0.657 nan 8.360 nan 0.000 0.453 54 R N 0.029 120.468 120.500 -0.102 0.000 2.115 54 R HA -0.069 4.271 4.340 0.000 0.000 0.226 54 R C 2.258 178.446 176.300 -0.186 0.000 1.100 54 R CA 0.999 57.019 56.100 -0.134 0.000 0.980 54 R CB 0.066 30.276 30.300 -0.149 0.000 0.875 54 R HN 0.111 nan 8.270 nan 0.000 0.445 55 V N 0.848 120.599 119.914 -0.272 0.000 2.515 55 V HA -0.186 3.934 4.120 0.000 0.000 0.250 55 V C 2.480 178.506 176.094 -0.113 0.000 1.058 55 V CA 1.684 63.841 62.300 -0.239 0.000 1.064 55 V CB -0.576 31.073 31.823 -0.290 0.000 0.675 55 V HN 0.363 nan 8.190 nan 0.000 0.461 56 R N 0.051 120.501 120.500 -0.083 0.000 2.061 56 R HA -0.148 4.192 4.340 0.000 0.000 0.230 56 R C 2.422 178.697 176.300 -0.042 0.000 1.140 56 R CA 1.677 57.750 56.100 -0.045 0.000 0.940 56 R CB -0.187 30.096 30.300 -0.029 0.000 0.839 56 R HN 0.499 nan 8.270 nan 0.000 0.429 57 E N 0.541 120.713 120.200 -0.046 0.000 2.049 57 E HA -0.266 4.084 4.350 0.000 0.000 0.198 57 E C 1.846 178.423 176.600 -0.038 0.000 1.007 57 E CA 1.597 57.975 56.400 -0.037 0.000 0.809 57 E CB -0.289 29.389 29.700 -0.037 0.000 0.749 57 E HN 0.371 nan 8.360 nan 0.000 0.450 58 E N 1.140 121.308 120.200 -0.052 0.000 2.038 58 E HA -0.165 4.185 4.350 0.000 0.000 0.195 58 E C 1.970 178.550 176.600 -0.033 0.000 1.000 58 E CA 1.734 58.106 56.400 -0.046 0.000 0.803 58 E CB -0.415 29.247 29.700 -0.065 0.000 0.750 58 E HN 0.199 nan 8.360 nan 0.000 0.448 59 A N 0.671 123.470 122.820 -0.035 0.000 1.865 59 A HA -0.185 4.135 4.320 0.000 0.000 0.217 59 A C 2.424 179.999 177.584 -0.015 0.000 1.191 59 A CA 1.842 53.866 52.037 -0.022 0.000 0.623 59 A CB -1.000 17.988 19.000 -0.019 0.000 0.826 59 A HN 0.364 nan 8.150 nan 0.000 0.444 60 L N -0.712 120.502 121.223 -0.016 0.000 2.042 60 L HA -0.168 4.172 4.340 0.000 0.000 0.210 60 L C 2.823 179.686 176.870 -0.011 0.000 1.076 60 L CA 1.201 56.033 54.840 -0.012 0.000 0.749 60 L CB -0.953 41.099 42.059 -0.012 0.000 0.893 60 L HN 0.506 nan 8.230 nan 0.000 0.432 61 G N -0.353 108.439 108.800 -0.013 0.000 2.432 61 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 61 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 61 G C 1.400 176.294 174.900 -0.009 0.000 1.135 61 G CA 0.371 45.464 45.100 -0.012 0.000 0.767 61 G HN 0.145 nan 8.290 nan 0.000 0.550 62 K N 0.926 121.320 120.400 -0.010 0.000 2.684 62 K HA 0.092 4.412 4.320 0.000 0.000 0.215 62 K C 0.332 176.929 176.600 -0.005 0.000 1.073 62 K CA -0.153 56.130 56.287 -0.007 0.000 1.197 62 K CB 0.340 32.836 32.500 -0.007 0.000 0.955 62 K HN 0.264 nan 8.250 nan 0.000 0.473 63 Q N -0.712 119.085 119.800 -0.005 0.000 2.468 63 Q HA -0.166 4.174 4.340 0.000 0.000 0.289 63 Q C 0.948 176.946 176.000 -0.003 0.000 1.299 63 Q CA 0.511 56.312 55.803 -0.004 0.000 0.838 63 Q CB -2.882 25.854 28.738 -0.003 0.000 1.195 63 Q HN 0.223 nan 8.270 nan 0.000 0.456 64 V N -0.271 119.641 119.914 -0.004 0.000 2.626 64 V HA -0.193 3.927 4.120 0.000 0.000 0.252 64 V C 2.018 178.111 176.094 -0.001 0.000 1.067 64 V CA 1.948 64.246 62.300 -0.002 0.000 1.081 64 V CB -0.132 31.689 31.823 -0.002 0.000 0.686 64 V HN 0.569 nan 8.190 nan 0.000 0.468 65 L N -0.236 120.985 121.223 -0.002 0.000 2.131 65 L HA -0.072 4.268 4.340 0.000 0.000 0.210 65 L C 1.612 178.482 176.870 -0.001 0.000 1.092 65 L CA 1.438 56.277 54.840 -0.001 0.000 0.759 65 L CB -0.368 41.689 42.059 -0.002 0.000 0.903 65 L HN 0.368 nan 8.230 nan 0.000 0.435 66 E N -0.329 119.870 120.200 -0.001 0.000 2.434 66 E HA 0.133 4.483 4.350 0.000 0.000 0.243 66 E C -0.198 176.402 176.600 -0.001 0.000 1.250 66 E CA -0.198 56.201 56.400 -0.001 0.000 1.568 66 E CB 0.588 30.287 29.700 -0.001 0.000 1.435 66 E HN 0.075 nan 8.360 nan 0.000 0.432 67 S N 0.522 116.222 115.700 -0.000 0.000 2.513 67 S HA 0.346 4.816 4.470 0.000 0.000 0.299 67 S C 0.572 175.172 174.600 -0.000 0.000 1.087 67 S CA -0.682 57.518 58.200 -0.000 0.000 1.012 67 S CB 1.011 64.211 63.200 0.000 0.000 1.044 67 S HN 0.355 nan 8.310 nan 0.000 0.485 68 L N 2.981 124.204 121.223 -0.000 0.000 2.509 68 L HA 0.191 4.531 4.340 0.000 0.000 0.222 68 L C 0.802 177.671 176.870 -0.000 0.000 1.123 68 L CA 0.519 55.359 54.840 -0.001 0.000 0.856 68 L CB 0.052 42.111 42.059 -0.001 0.000 0.985 68 L HN 0.867 nan 8.230 nan 0.000 0.456 69 T N -4.026 110.528 114.554 -0.000 0.000 3.410 69 T HA 0.300 4.650 4.350 0.000 0.000 0.328 69 T C -2.109 172.592 174.700 0.001 0.000 1.567 69 T CA -1.408 60.692 62.100 -0.000 0.000 1.626 69 T CB 1.060 69.927 68.868 -0.002 0.000 0.939 69 T HN -0.143 nan 8.240 nan 0.000 0.656 70 P HA 0.175 nan 4.420 nan 0.000 0.226 70 P C 1.751 179.056 177.300 0.008 0.000 1.161 70 P CA 0.440 63.543 63.100 0.005 0.000 0.804 70 P CB 0.041 31.744 31.700 0.005 0.000 0.829 71 A N 1.037 123.861 122.820 0.007 0.000 1.908 71 A HA -0.226 4.094 4.320 0.000 0.000 0.218 71 A C 2.244 179.834 177.584 0.010 0.000 1.181 71 A CA 1.694 53.737 52.037 0.010 0.000 0.627 71 A CB -1.330 17.674 19.000 0.007 0.000 0.818 71 A HN 0.159 nan 8.150 nan 0.000 0.445 72 E N -0.503 119.700 120.200 0.005 0.000 2.038 72 E HA -0.150 4.200 4.350 0.000 0.000 0.195 72 E C 2.074 178.679 176.600 0.008 0.000 1.000 72 E CA 1.497 57.898 56.400 0.001 0.000 0.803 72 E CB -0.327 29.371 29.700 -0.004 0.000 0.750 72 E HN 0.401 nan 8.360 nan 0.000 0.448 73 V N 1.520 121.439 119.914 0.009 0.000 2.261 73 V HA -0.278 3.842 4.120 0.000 0.000 0.246 73 V C 2.299 178.406 176.094 0.021 0.000 1.047 73 V CA 1.717 64.025 62.300 0.012 0.000 1.015 73 V CB -0.469 31.358 31.823 0.007 0.000 0.642 73 V HN 0.255 nan 8.190 nan 0.000 0.446 74 I N -0.613 119.971 120.570 0.023 0.000 2.163 74 I HA -0.273 3.897 4.170 0.000 0.000 0.243 74 I C 2.398 178.548 176.117 0.056 0.000 1.085 74 I CA 1.557 62.877 61.300 0.032 0.000 1.347 74 I CB -0.452 37.566 38.000 0.031 0.000 1.044 74 I HN 0.279 nan 8.210 nan 0.000 0.408 75 L N 0.847 122.104 121.223 0.056 0.000 2.093 75 L HA -0.122 4.218 4.340 0.000 0.000 0.208 75 L C 2.532 179.468 176.870 0.111 0.000 1.085 75 L CA 1.972 56.860 54.840 0.081 0.000 0.755 75 L CB -0.632 41.458 42.059 0.053 0.000 0.904 75 L HN 0.202 nan 8.230 nan 0.000 0.435 76 A N -1.608 121.256 122.820 0.073 0.000 1.873 76 A HA -0.174 4.147 4.320 0.000 0.000 0.215 76 A C 2.240 179.896 177.584 0.121 0.000 1.186 76 A CA 2.134 54.219 52.037 0.081 0.000 0.616 76 A CB -1.164 17.856 19.000 0.034 0.000 0.823 76 A HN 0.476 nan 8.150 nan 0.000 0.442 77 T N -0.162 114.439 114.554 0.079 0.000 2.720 77 T HA -0.145 4.205 4.350 0.000 0.000 0.268 77 T C 1.856 176.607 174.700 0.085 0.000 1.037 77 T CA 1.590 63.723 62.100 0.056 0.000 1.144 77 T CB -0.572 68.303 68.868 0.012 0.000 0.864 77 T HN 0.130 nan 8.240 nan 0.000 0.444 78 V N 0.315 120.311 119.914 0.138 0.000 2.255 78 V HA -0.200 3.920 4.120 0.000 0.000 0.247 78 V C 2.046 178.332 176.094 0.321 0.000 1.051 78 V CA 1.725 64.179 62.300 0.257 0.000 1.018 78 V CB -0.700 31.276 31.823 0.254 0.000 0.641 78 V HN 0.488 nan 8.190 nan 0.000 0.445 79 Y N 0.874 121.256 120.300 0.136 0.000 2.181 79 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 79 Y C 2.557 178.520 175.900 0.106 0.000 1.146 79 Y CA 2.182 60.345 58.100 0.104 0.000 1.164 79 Y CB -0.005 38.489 38.460 0.057 0.000 0.982 79 Y HN 0.365 nan 8.280 nan 0.000 0.515 80 E N -0.589 119.773 120.200 0.271 0.000 2.152 80 E HA -0.139 4.212 4.350 0.000 0.000 0.192 80 E C 2.266 178.933 176.600 0.111 0.000 0.983 80 E CA 0.770 57.276 56.400 0.177 0.000 0.818 80 E CB -0.206 29.575 29.700 0.136 0.000 0.758 80 E HN 0.543 nan 8.360 nan 0.000 0.467 81 A N 0.857 123.753 122.820 0.128 0.000 1.929 81 A HA -0.110 4.210 4.320 0.000 0.000 0.216 81 A C 2.079 179.865 177.584 0.337 0.000 1.176 81 A CA 0.705 52.814 52.037 0.120 0.000 0.628 81 A CB -0.320 18.577 19.000 -0.171 0.000 0.816 81 A HN 0.184 nan 8.150 nan 0.000 0.444 82 L N 0.234 121.678 121.223 0.369 0.000 2.005 82 L HA -0.090 4.250 4.340 0.000 0.000 0.207 82 L C 2.359 179.227 176.870 -0.004 0.000 1.072 82 L CA 2.600 57.522 54.840 0.136 0.000 0.744 82 L CB -0.618 41.376 42.059 -0.107 0.000 0.895 82 L HN 0.489 nan 8.230 nan 0.000 0.433 83 K N -0.716 119.624 120.400 -0.101 0.000 2.044 83 K HA -0.290 4.030 4.320 0.000 0.000 0.210 83 K C 2.110 178.716 176.600 0.011 0.000 1.049 83 K CA 1.941 58.174 56.287 -0.090 0.000 0.927 83 K CB -0.195 32.240 32.500 -0.108 0.000 0.713 83 K HN 0.297 nan 8.250 nan 0.000 0.443 84 E N 0.510 120.738 120.200 0.047 0.000 2.077 84 E HA -0.104 4.246 4.350 0.000 0.000 0.193 84 E C 1.695 178.336 176.600 0.069 0.000 0.989 84 E CA 1.614 58.047 56.400 0.056 0.000 0.800 84 E CB -0.350 29.383 29.700 0.056 0.000 0.746 84 E HN 0.422 nan 8.360 nan 0.000 0.452 85 A N 0.163 123.048 122.820 0.109 0.000 2.019 85 A HA -0.089 4.231 4.320 0.000 0.000 0.219 85 A C 2.113 179.745 177.584 0.080 0.000 1.164 85 A CA 1.199 53.310 52.037 0.123 0.000 0.644 85 A CB -0.518 18.612 19.000 0.217 0.000 0.805 85 A HN 0.343 nan 8.150 nan 0.000 0.449 86 L N -1.797 119.471 121.223 0.074 0.000 2.591 86 L HA 0.228 4.568 4.340 0.000 0.000 0.228 86 L C 1.603 178.553 176.870 0.135 0.000 1.133 86 L CA 0.614 55.520 54.840 0.111 0.000 0.880 86 L CB 0.140 42.286 42.059 0.145 0.000 1.033 86 L HN 0.576 nan 8.230 nan 0.000 0.450 87 G N -1.818 107.027 108.800 0.074 0.000 2.227 87 G HA2 -0.075 3.885 3.960 0.000 0.000 0.168 87 G HA3 -0.075 3.885 3.960 0.000 0.000 0.168 87 G C 0.829 175.755 174.900 0.042 0.000 1.006 87 G CA -0.301 44.829 45.100 0.050 0.000 0.684 87 G HN 0.483 nan 8.290 nan 0.000 0.489 88 G N -0.129 108.697 108.800 0.043 0.000 5.306 88 G HA2 -0.268 3.692 3.960 0.000 0.000 0.318 88 G HA3 -0.268 3.692 3.960 0.000 0.000 0.318 88 G C 0.145 175.068 174.900 0.038 0.000 1.413 88 G CA 1.165 46.288 45.100 0.037 0.000 0.981 88 G HN 1.158 nan 8.290 nan 0.000 0.788 89 E N 1.094 121.316 120.200 0.036 0.000 2.281 89 E HA 0.672 5.022 4.350 0.000 0.000 0.262 89 E C 0.555 177.164 176.600 0.016 0.000 0.933 89 E CA -0.094 56.330 56.400 0.040 0.000 0.809 89 E CB 1.563 31.288 29.700 0.043 0.000 1.242 89 E HN 1.113 nan 8.360 nan 0.000 0.418 90 A N 1.682 124.496 122.820 -0.011 0.000 2.531 90 A HA 0.180 4.500 4.320 0.000 0.000 0.236 90 A C 0.279 177.825 177.584 -0.063 0.000 1.062 90 A CA 0.527 52.488 52.037 -0.126 0.000 0.760 90 A CB 0.086 18.881 19.000 -0.343 0.000 0.995 90 A HN 0.510 nan 8.150 nan 0.000 0.501 91 R N 2.270 122.733 120.500 -0.062 0.000 2.518 91 R HA 0.523 4.863 4.340 0.000 0.000 0.287 91 R C -1.717 174.599 176.300 0.027 0.000 1.135 91 R CA -0.458 55.643 56.100 0.002 0.000 0.967 91 R CB 0.823 31.142 30.300 0.032 0.000 1.212 91 R HN 0.738 nan 8.270 nan 0.000 0.422 92 L N 4.577 125.786 121.223 -0.023 0.000 2.352 92 L HA 0.637 4.977 4.340 0.000 0.000 0.269 92 L C -1.937 174.832 176.870 -0.170 0.000 1.034 92 L CA -2.389 52.359 54.840 -0.153 0.000 0.806 92 L CB 1.514 43.525 42.059 -0.080 0.000 1.244 92 L HN 0.491 nan 8.230 nan 0.000 0.447 93 P HA 0.053 nan 4.420 nan 0.000 0.269 93 P C -0.957 176.321 177.300 -0.037 0.000 1.215 93 P CA -0.264 62.539 63.100 -0.495 0.000 0.780 93 P CB 0.540 31.868 31.700 -0.620 0.000 0.898 94 V N 4.073 123.988 119.914 0.001 0.000 2.364 94 V HA 0.148 4.268 4.120 0.000 0.000 0.272 94 V C 0.404 176.554 176.094 0.094 0.000 1.036 94 V CA -0.288 62.051 62.300 0.065 0.000 0.880 94 V CB 0.384 32.239 31.823 0.053 0.000 0.991 94 V HN 0.355 nan 8.190 nan 0.000 0.460 95 L N 6.652 127.945 121.223 0.116 0.000 2.379 95 L HA 0.569 4.909 4.340 0.000 0.000 0.269 95 L C 0.491 177.397 176.870 0.060 0.000 1.084 95 L CA 0.312 55.212 54.840 0.099 0.000 0.802 95 L CB 1.174 43.263 42.059 0.051 0.000 1.175 95 L HN 0.727 nan 8.230 nan 0.000 0.448 96 K N 0.063 120.490 120.400 0.046 0.000 2.208 96 K HA 0.437 4.757 4.320 0.000 0.000 0.240 96 K C 0.057 176.659 176.600 0.004 0.000 1.088 96 K CA -0.710 55.593 56.287 0.028 0.000 0.902 96 K CB 0.472 32.993 32.500 0.034 0.000 1.355 96 K HN 0.285 nan 8.250 nan 0.000 0.526 97 D N -0.234 120.167 120.400 0.002 0.000 2.117 97 D HA -0.121 4.519 4.640 0.000 0.000 0.197 97 D C 0.033 176.321 176.300 -0.021 0.000 0.987 97 D CA 1.411 55.406 54.000 -0.009 0.000 0.829 97 D CB 0.306 41.104 40.800 -0.003 0.000 0.961 97 D HN 0.334 nan 8.370 nan 0.000 0.460 98 R N 0.365 120.857 120.500 -0.013 0.000 2.494 98 R HA 0.411 4.751 4.340 0.000 0.000 0.305 98 R C -1.756 174.537 176.300 -0.011 0.000 0.959 98 R CA -0.601 55.487 56.100 -0.021 0.000 0.864 98 R CB 0.775 31.071 30.300 -0.007 0.000 1.159 98 R HN -0.120 nan 8.270 nan 0.000 0.446 99 N N 4.945 123.613 118.700 -0.054 0.000 2.410 99 N HA 0.354 5.094 4.740 0.000 0.000 0.287 99 N C -1.610 173.853 175.510 -0.078 0.000 1.044 99 N CA -0.552 52.469 53.050 -0.048 0.000 0.881 99 N CB 2.416 40.775 38.487 -0.214 0.000 1.405 99 N HN 0.464 nan 8.380 nan 0.000 0.490 100 L N 2.003 123.292 121.223 0.110 0.000 2.381 100 L HA 0.634 4.974 4.340 0.000 0.000 0.274 100 L C -1.712 175.428 176.870 0.449 0.000 0.988 100 L CA -0.605 54.328 54.840 0.156 0.000 0.824 100 L CB 1.410 43.549 42.059 0.133 0.000 1.263 100 L HN 0.431 nan 8.230 nan 0.000 0.410 101 W N 4.009 125.373 121.300 0.107 0.000 2.785 101 W HA 0.469 5.129 4.660 0.000 0.000 0.333 101 W C -0.845 175.889 176.519 0.357 0.000 1.062 101 W CA -1.186 56.244 57.345 0.142 0.000 1.233 101 W CB 1.490 30.994 29.460 0.074 0.000 1.413 101 W HN 0.116 nan 8.180 nan 0.000 0.489 102 F N 3.111 123.190 119.950 0.216 0.000 2.394 102 F HA 0.469 4.996 4.527 0.000 0.000 0.340 102 F C 0.029 175.899 175.800 0.117 0.000 1.105 102 F CA -1.723 56.358 58.000 0.135 0.000 1.124 102 F CB 0.665 39.720 39.000 0.092 0.000 1.145 102 F HN -0.175 nan 8.300 nan 0.000 0.505 103 L N 4.386 125.745 121.223 0.228 0.000 2.287 103 L HA 0.670 5.010 4.340 0.000 0.000 0.287 103 L C -0.157 176.752 176.870 0.066 0.000 1.022 103 L CA -0.558 54.357 54.840 0.125 0.000 0.814 103 L CB 1.291 43.404 42.059 0.089 0.000 1.217 103 L HN 0.433 nan 8.230 nan 0.000 0.420 104 V N 0.081 120.007 119.914 0.021 0.000 3.102 104 V HA 1.142 5.262 4.120 0.000 0.000 0.312 104 V C 0.035 175.956 176.094 -0.289 0.000 1.135 104 V CA 0.074 62.349 62.300 -0.041 0.000 1.022 104 V CB 1.538 33.417 31.823 0.093 0.000 1.056 104 V HN 0.946 nan 8.190 nan 0.000 0.436 105 G N 0.778 109.309 108.800 -0.449 0.000 2.339 105 G HA2 0.214 4.174 3.960 0.000 0.000 0.275 105 G HA3 0.214 4.174 3.960 0.000 0.000 0.275 105 G C -1.285 173.483 174.900 -0.220 0.000 1.323 105 G CA -0.598 44.074 45.100 -0.713 0.000 0.927 105 G HN 1.006 nan 8.290 nan 0.000 0.486 106 L N 0.383 121.529 121.223 -0.129 0.000 2.466 106 L HA 0.394 4.734 4.340 0.000 0.000 0.257 106 L C 0.896 177.775 176.870 0.015 0.000 1.189 106 L CA -0.590 54.266 54.840 0.026 0.000 0.813 106 L CB 0.503 42.578 42.059 0.027 0.000 1.118 106 L HN 0.564 nan 8.230 nan 0.000 0.471 107 Q N 0.865 120.687 119.800 0.036 0.000 2.263 107 Q HA 0.212 4.552 4.340 0.000 0.000 0.289 107 Q C 0.909 176.914 176.000 0.009 0.000 1.061 107 Q CA 1.244 57.061 55.803 0.023 0.000 0.927 107 Q CB 0.298 29.052 28.738 0.027 0.000 1.154 107 Q HN 0.817 nan 8.270 nan 0.000 0.378 108 G N 1.438 110.239 108.800 0.003 0.000 2.162 108 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 108 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 108 G C 0.967 175.863 174.900 -0.007 0.000 0.976 108 G CA 0.686 45.786 45.100 -0.001 0.000 0.655 108 G HN 0.778 nan 8.290 nan 0.000 0.533 109 S N -0.760 114.930 115.700 -0.016 0.000 2.453 109 S HA 0.373 4.843 4.470 0.000 0.000 0.231 109 S C 2.041 176.629 174.600 -0.020 0.000 1.005 109 S CA 1.582 59.767 58.200 -0.025 0.000 0.949 109 S CB 0.115 63.285 63.200 -0.049 0.000 0.774 109 S HN 2.364 nan 8.310 nan 0.000 0.510 110 G N 0.604 109.394 108.800 -0.015 0.000 2.155 110 G HA2 -0.134 3.826 3.960 0.000 0.000 0.130 110 G HA3 -0.134 3.826 3.960 0.000 0.000 0.130 110 G C 0.553 175.448 174.900 -0.008 0.000 1.027 110 G CA 0.089 45.183 45.100 -0.009 0.000 0.705 110 G HN 0.443 nan 8.290 nan 0.000 0.496 111 K N -0.086 120.307 120.400 -0.011 0.000 2.001 111 K HA -0.010 4.310 4.320 0.000 0.000 0.208 111 K C 2.574 179.174 176.600 0.001 0.000 1.048 111 K CA 1.833 58.116 56.287 -0.006 0.000 0.932 111 K CB -0.329 32.164 32.500 -0.013 0.000 0.715 111 K HN 0.233 nan 8.250 nan 0.000 0.437 112 T N 0.999 115.552 114.554 -0.003 0.000 2.684 112 T HA -0.153 4.197 4.350 0.000 0.000 0.267 112 T C 1.970 176.669 174.700 -0.001 0.000 1.036 112 T CA 1.981 64.079 62.100 -0.003 0.000 1.148 112 T CB -0.476 68.389 68.868 -0.005 0.000 0.863 112 T HN 0.294 nan 8.240 nan 0.000 0.436 113 T N 1.772 116.324 114.554 -0.002 0.000 2.684 113 T HA -0.120 4.230 4.350 0.000 0.000 0.267 113 T C 2.267 176.964 174.700 -0.005 0.000 1.036 113 T CA 1.705 63.803 62.100 -0.002 0.000 1.148 113 T CB -0.752 68.115 68.868 -0.002 0.000 0.863 113 T HN 0.396 nan 8.240 nan 0.000 0.436 114 T N 1.786 116.337 114.554 -0.004 0.000 2.867 114 T HA 0.045 4.395 4.350 0.000 0.000 0.268 114 T C 2.363 177.060 174.700 -0.005 0.000 1.057 114 T CA 0.971 63.064 62.100 -0.011 0.000 1.136 114 T CB -0.442 68.426 68.868 -0.001 0.000 0.874 114 T HN 0.435 nan 8.240 nan 0.000 0.466 115 A N 1.438 124.267 122.820 0.014 0.000 1.898 115 A HA 0.206 4.526 4.320 0.000 0.000 0.216 115 A C 2.630 180.221 177.584 0.012 0.000 1.181 115 A CA 1.647 53.701 52.037 0.027 0.000 0.620 115 A CB -1.003 18.012 19.000 0.026 0.000 0.819 115 A HN 0.495 nan 8.150 nan 0.000 0.442 116 A N -0.140 122.681 122.820 0.003 0.000 1.969 116 A HA -0.124 4.196 4.320 0.000 0.000 0.218 116 A C 2.079 179.664 177.584 0.000 0.000 1.169 116 A CA 1.698 53.735 52.037 0.001 0.000 0.635 116 A CB -0.354 18.646 19.000 -0.001 0.000 0.810 116 A HN 0.568 nan 8.150 nan 0.000 0.445 117 K N -0.325 120.066 120.400 -0.014 0.000 2.057 117 K HA 0.030 4.350 4.320 0.000 0.000 0.206 117 K C 1.780 178.355 176.600 -0.041 0.000 1.050 117 K CA 1.239 57.506 56.287 -0.032 0.000 0.935 117 K CB -0.372 32.088 32.500 -0.067 0.000 0.715 117 K HN 0.427 nan 8.250 nan 0.000 0.439 118 L N 0.762 121.955 121.223 -0.051 0.000 2.083 118 L HA -0.187 4.153 4.340 0.000 0.000 0.209 118 L C 2.592 179.551 176.870 0.148 0.000 1.083 118 L CA 1.064 55.919 54.840 0.025 0.000 0.752 118 L CB -0.550 41.562 42.059 0.087 0.000 0.899 118 L HN 0.221 nan 8.230 nan 0.000 0.433 119 A N -0.007 122.852 122.820 0.065 0.000 1.873 119 A HA -0.202 4.118 4.320 0.000 0.000 0.215 119 A C 2.209 179.827 177.584 0.056 0.000 1.186 119 A CA 1.612 53.676 52.037 0.046 0.000 0.616 119 A CB -0.664 18.340 19.000 0.007 0.000 0.823 119 A HN 0.323 nan 8.150 nan 0.000 0.442 120 L N -1.699 119.550 121.223 0.043 0.000 2.056 120 L HA -0.131 4.209 4.340 0.000 0.000 0.207 120 L C 2.331 179.219 176.870 0.030 0.000 1.078 120 L CA 2.376 57.233 54.840 0.029 0.000 0.749 120 L CB -0.776 41.296 42.059 0.022 0.000 0.901 120 L HN 0.506 nan 8.230 nan 0.000 0.433 121 Y N -0.828 119.410 120.300 -0.104 0.000 2.097 121 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 121 Y C 2.176 177.937 175.900 -0.232 0.000 1.152 121 Y CA 2.281 60.261 58.100 -0.200 0.000 1.136 121 Y CB -0.558 37.699 38.460 -0.339 0.000 0.975 121 Y HN 0.275 nan 8.280 nan 0.000 0.498 122 Y N 0.414 120.726 120.300 0.019 0.000 2.395 122 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 122 Y C 2.524 178.357 175.900 -0.112 0.000 1.123 122 Y CA 1.378 59.432 58.100 -0.078 0.000 1.227 122 Y CB -0.384 38.056 38.460 -0.033 0.000 1.012 122 Y HN 0.107 nan 8.280 nan 0.000 0.552 123 K N 0.158 120.581 120.400 0.038 0.000 2.057 123 K HA -0.127 4.193 4.320 0.000 0.000 0.207 123 K C 2.319 178.890 176.600 -0.048 0.000 1.049 123 K CA 1.362 57.645 56.287 -0.006 0.000 0.931 123 K CB -0.633 31.862 32.500 -0.008 0.000 0.714 123 K HN 0.383 nan 8.250 nan 0.000 0.440 124 G N 1.082 109.825 108.800 -0.095 0.000 2.479 124 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 124 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 124 G C 1.095 175.909 174.900 -0.142 0.000 1.115 124 G CA 0.637 45.663 45.100 -0.123 0.000 0.757 124 G HN 0.349 nan 8.290 nan 0.000 0.560 125 K N -0.397 119.906 120.400 -0.162 0.000 2.374 125 K HA 0.307 4.627 4.320 0.000 0.000 0.196 125 K C 1.562 178.142 176.600 -0.033 0.000 1.023 125 K CA 0.368 56.586 56.287 -0.115 0.000 1.103 125 K CB 0.496 32.914 32.500 -0.136 0.000 0.848 125 K HN 0.281 nan 8.250 nan 0.000 0.528 126 G N 1.743 110.527 108.800 -0.026 0.000 2.175 126 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 126 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 126 G C -0.031 174.864 174.900 -0.007 0.000 0.982 126 G CA -0.374 44.717 45.100 -0.015 0.000 0.641 126 G HN 0.059 nan 8.290 nan 0.000 0.527 127 R N 0.167 120.672 120.500 0.008 0.000 2.738 127 R HA 0.513 4.853 4.340 0.000 0.000 0.268 127 R C 0.612 176.896 176.300 -0.028 0.000 1.062 127 R CA -0.336 55.755 56.100 -0.015 0.000 1.158 127 R CB 0.088 30.374 30.300 -0.023 0.000 1.046 127 R HN 0.402 nan 8.270 nan 0.000 0.493 128 R N 1.856 122.326 120.500 -0.050 0.000 2.396 128 R HA 0.302 4.642 4.340 0.000 0.000 0.292 128 R C -2.201 174.059 176.300 -0.066 0.000 1.240 128 R CA -1.652 54.420 56.100 -0.046 0.000 1.270 128 R CB 1.189 31.466 30.300 -0.039 0.000 1.108 128 R HN 0.367 nan 8.270 nan 0.000 0.573 129 P HA 0.087 nan 4.420 nan 0.000 0.274 129 P C -1.133 176.126 177.300 -0.068 0.000 1.246 129 P CA -0.545 62.501 63.100 -0.090 0.000 0.795 129 P CB 0.714 32.370 31.700 -0.073 0.000 1.006 130 L N 1.658 122.835 121.223 -0.076 0.000 2.438 130 L HA 0.445 4.785 4.340 0.000 0.000 0.270 130 L C -1.518 175.324 176.870 -0.047 0.000 0.972 130 L CA -0.459 54.350 54.840 -0.051 0.000 0.831 130 L CB 1.092 43.125 42.059 -0.044 0.000 1.273 130 L HN 0.150 nan 8.230 nan 0.000 0.405 131 L N 5.220 126.424 121.223 -0.032 0.000 2.375 131 L HA 0.678 5.018 4.340 0.000 0.000 0.271 131 L C -0.666 176.192 176.870 -0.020 0.000 1.107 131 L CA -0.770 54.056 54.840 -0.024 0.000 0.806 131 L CB 1.708 43.756 42.059 -0.017 0.000 1.146 131 L HN 0.400 nan 8.230 nan 0.000 0.447 132 V N 2.223 122.126 119.914 -0.019 0.000 2.482 132 V HA 0.430 4.550 4.120 0.000 0.000 0.295 132 V C 0.036 176.111 176.094 -0.032 0.000 1.026 132 V CA -0.645 61.641 62.300 -0.023 0.000 0.856 132 V CB 1.686 33.496 31.823 -0.022 0.000 1.001 132 V HN 0.820 nan 8.190 nan 0.000 0.424 133 A N 3.748 126.551 122.820 -0.029 0.000 2.650 133 A HA 0.685 5.005 4.320 0.000 0.000 0.320 133 A C 1.101 178.662 177.584 -0.038 0.000 1.466 133 A CA 0.314 52.333 52.037 -0.030 0.000 1.099 133 A CB 0.405 19.393 19.000 -0.021 0.000 1.136 133 A HN 1.242 nan 8.150 nan 0.000 0.532 134 A N 1.760 124.546 122.820 -0.056 0.000 2.275 134 A HA 0.191 4.511 4.320 0.000 0.000 0.212 134 A C 0.671 178.223 177.584 -0.053 0.000 1.201 134 A CA 0.229 52.225 52.037 -0.068 0.000 0.843 134 A CB -0.006 18.921 19.000 -0.122 0.000 0.873 134 A HN 0.606 nan 8.150 nan 0.000 0.492 135 D N 0.935 121.312 120.400 -0.039 0.000 2.411 135 D HA 0.178 4.818 4.640 0.000 0.000 0.225 135 D C 1.124 177.413 176.300 -0.018 0.000 1.156 135 D CA 0.661 54.646 54.000 -0.026 0.000 0.874 135 D CB 0.866 41.654 40.800 -0.020 0.000 1.034 135 D HN 0.204 nan 8.370 nan 0.000 0.502 136 T N 0.580 115.124 114.554 -0.016 0.000 3.069 136 T HA 0.053 4.403 4.350 0.000 0.000 0.252 136 T C 1.061 175.757 174.700 -0.007 0.000 1.053 136 T CA 0.059 62.153 62.100 -0.011 0.000 0.964 136 T CB 0.374 69.235 68.868 -0.011 0.000 1.005 136 T HN 0.126 nan 8.240 nan 0.000 0.532 137 Q N 1.016 120.812 119.800 -0.006 0.000 2.390 137 Q HA 0.274 4.614 4.340 0.000 0.000 0.216 137 Q C 1.137 177.136 176.000 -0.001 0.000 0.916 137 Q CA 0.316 56.117 55.803 -0.002 0.000 0.911 137 Q CB 0.094 28.832 28.738 -0.000 0.000 1.035 137 Q HN 0.574 nan 8.270 nan 0.000 0.541 138 R N 2.577 123.076 120.500 -0.002 0.000 2.370 138 R HA 0.169 4.509 4.340 0.000 0.000 0.309 138 R C -2.295 174.004 176.300 -0.002 0.000 1.059 138 R CA -1.475 54.624 56.100 -0.001 0.000 0.981 138 R CB 0.291 30.591 30.300 -0.000 0.000 0.972 138 R HN -0.156 nan 8.270 nan 0.000 0.437 139 P HA -0.057 nan 4.420 nan 0.000 0.264 139 P C -0.432 176.867 177.300 -0.002 0.000 1.183 139 P CA 1.025 64.124 63.100 -0.001 0.000 0.763 139 P CB 0.820 32.520 31.700 -0.001 0.000 0.807 140 A N 2.961 125.779 122.820 -0.003 0.000 2.816 140 A HA -0.245 4.075 4.320 0.000 0.000 0.270 140 A C 1.770 179.352 177.584 -0.004 0.000 1.413 140 A CA 1.285 53.320 52.037 -0.003 0.000 0.866 140 A CB -2.247 16.751 19.000 -0.002 0.000 1.032 140 A HN 0.599 nan 8.150 nan 0.000 0.642 141 A N -0.798 122.019 122.820 -0.005 0.000 1.969 141 A HA -0.019 4.301 4.320 0.000 0.000 0.218 141 A C 2.031 179.610 177.584 -0.008 0.000 1.169 141 A CA 1.689 53.722 52.037 -0.007 0.000 0.635 141 A CB -0.298 18.697 19.000 -0.008 0.000 0.810 141 A HN 0.735 nan 8.150 nan 0.000 0.445 142 R N -0.735 119.760 120.500 -0.009 0.000 2.062 142 R HA -0.065 4.275 4.340 0.000 0.000 0.229 142 R C 2.283 178.578 176.300 -0.008 0.000 1.128 142 R CA 1.256 57.350 56.100 -0.010 0.000 0.960 142 R CB -0.299 29.995 30.300 -0.010 0.000 0.855 142 R HN 0.736 nan 8.270 nan 0.000 0.432 143 E N 1.081 121.278 120.200 -0.006 0.000 2.085 143 E HA -0.303 4.047 4.350 0.000 0.000 0.194 143 E C 2.039 178.636 176.600 -0.005 0.000 0.994 143 E CA 1.393 57.790 56.400 -0.005 0.000 0.801 143 E CB 0.089 29.786 29.700 -0.004 0.000 0.743 143 E HN 0.304 nan 8.360 nan 0.000 0.453 144 Q N 0.119 119.916 119.800 -0.005 0.000 2.014 144 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 144 Q C 2.395 178.392 176.000 -0.005 0.000 0.993 144 Q CA 1.785 57.586 55.803 -0.004 0.000 0.850 144 Q CB -0.207 28.529 28.738 -0.004 0.000 0.916 144 Q HN 0.329 nan 8.270 nan 0.000 0.417 145 L N 1.067 122.286 121.223 -0.007 0.000 2.042 145 L HA -0.193 4.147 4.340 0.000 0.000 0.210 145 L C 2.515 179.381 176.870 -0.007 0.000 1.076 145 L CA 1.980 56.815 54.840 -0.007 0.000 0.749 145 L CB -0.626 41.428 42.059 -0.010 0.000 0.893 145 L HN 0.205 nan 8.230 nan 0.000 0.432 146 R N -0.784 119.712 120.500 -0.007 0.000 2.083 146 R HA -0.179 4.161 4.340 0.000 0.000 0.237 146 R C 2.288 178.585 176.300 -0.006 0.000 1.137 146 R CA 1.943 58.038 56.100 -0.007 0.000 0.951 146 R CB -0.393 29.902 30.300 -0.007 0.000 0.851 146 R HN 0.436 nan 8.270 nan 0.000 0.434 147 L N 0.504 121.724 121.223 -0.005 0.000 2.083 147 L HA -0.200 4.140 4.340 0.000 0.000 0.209 147 L C 2.440 179.308 176.870 -0.003 0.000 1.083 147 L CA 1.139 55.977 54.840 -0.004 0.000 0.752 147 L CB -0.384 41.673 42.059 -0.003 0.000 0.899 147 L HN 0.299 nan 8.230 nan 0.000 0.433 148 L N -0.641 120.579 121.223 -0.003 0.000 2.056 148 L HA -0.104 4.236 4.340 0.000 0.000 0.207 148 L C 2.711 179.579 176.870 -0.004 0.000 1.078 148 L CA 1.275 56.114 54.840 -0.003 0.000 0.749 148 L CB -1.140 40.917 42.059 -0.003 0.000 0.901 148 L HN 0.304 nan 8.230 nan 0.000 0.433 149 G N -0.363 108.434 108.800 -0.005 0.000 2.446 149 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 149 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 149 G C 1.450 176.346 174.900 -0.006 0.000 1.168 149 G CA 0.933 46.029 45.100 -0.007 0.000 0.771 149 G HN 0.447 nan 8.290 nan 0.000 0.551 150 E N 0.274 120.471 120.200 -0.006 0.000 2.058 150 E HA -0.196 4.154 4.350 0.000 0.000 0.194 150 E C 2.358 178.956 176.600 -0.004 0.000 0.997 150 E CA 1.350 57.747 56.400 -0.005 0.000 0.801 150 E CB -0.193 29.505 29.700 -0.004 0.000 0.746 150 E HN 0.455 nan 8.360 nan 0.000 0.450 151 K N 0.214 120.612 120.400 -0.003 0.000 2.103 151 K HA -0.139 4.181 4.320 0.000 0.000 0.207 151 K C 1.946 178.545 176.600 -0.002 0.000 1.048 151 K CA 1.630 57.916 56.287 -0.002 0.000 0.930 151 K CB 0.036 32.535 32.500 -0.001 0.000 0.716 151 K HN 0.243 nan 8.250 nan 0.000 0.444 152 V N -3.208 116.705 119.914 -0.002 0.000 3.647 152 V HA 0.345 4.465 4.120 0.000 0.000 0.279 152 V C 0.654 176.745 176.094 -0.005 0.000 1.314 152 V CA 0.246 62.544 62.300 -0.002 0.000 1.125 152 V CB -0.177 31.646 31.823 0.000 0.000 0.907 152 V HN 0.340 nan 8.190 nan 0.000 0.434 153 G N 0.305 109.102 108.800 -0.006 0.000 2.298 153 G HA2 -0.157 3.803 3.960 0.000 0.000 0.287 153 G HA3 -0.157 3.803 3.960 0.000 0.000 0.287 153 G C -0.239 174.655 174.900 -0.010 0.000 1.075 153 G CA 0.334 45.430 45.100 -0.008 0.000 0.960 153 G HN 1.051 nan 8.290 nan 0.000 0.502 154 V N 1.404 121.312 119.914 -0.011 0.000 2.686 154 V HA 0.606 4.726 4.120 0.000 0.000 0.306 154 V C -1.842 174.243 176.094 -0.015 0.000 1.065 154 V CA -1.483 60.808 62.300 -0.014 0.000 0.894 154 V CB 2.677 34.491 31.823 -0.014 0.000 1.004 154 V HN 0.255 nan 8.190 nan 0.000 0.424 155 P HA 0.340 nan 4.420 nan 0.000 0.274 155 P C -1.098 176.192 177.300 -0.016 0.000 1.231 155 P CA -0.154 62.937 63.100 -0.015 0.000 0.790 155 P CB 1.547 33.237 31.700 -0.016 0.000 0.951 156 V N 3.647 123.552 119.914 -0.014 0.000 2.483 156 V HA 0.278 4.398 4.120 0.000 0.000 0.297 156 V C 0.275 176.362 176.094 -0.013 0.000 1.027 156 V CA -0.797 61.494 62.300 -0.014 0.000 0.855 156 V CB 1.598 33.414 31.823 -0.012 0.000 0.995 156 V HN 0.460 nan 8.190 nan 0.000 0.424 157 L N 4.621 125.836 121.223 -0.014 0.000 2.265 157 L HA 0.508 4.848 4.340 0.000 0.000 0.288 157 L C 0.164 177.026 176.870 -0.014 0.000 1.058 157 L CA 0.090 54.923 54.840 -0.012 0.000 0.809 157 L CB 0.819 42.871 42.059 -0.011 0.000 1.179 157 L HN 0.679 nan 8.230 nan 0.000 0.429 158 E N 4.397 124.590 120.200 -0.012 0.000 2.109 158 E HA 0.250 4.600 4.350 0.000 0.000 0.278 158 E C -0.701 175.892 176.600 -0.012 0.000 0.954 158 E CA -0.783 55.609 56.400 -0.013 0.000 0.779 158 E CB 1.835 31.529 29.700 -0.011 0.000 1.093 158 E HN 0.399 nan 8.360 nan 0.000 0.401 159 V N 4.739 124.643 119.914 -0.016 0.000 2.673 159 V HA -0.046 4.075 4.120 0.000 0.000 0.303 159 V C 0.554 176.641 176.094 -0.012 0.000 1.046 159 V CA 0.522 62.813 62.300 -0.015 0.000 1.126 159 V CB 0.180 31.990 31.823 -0.022 0.000 0.934 159 V HN 0.699 nan 8.190 nan 0.000 0.487 160 M N 3.005 122.600 119.600 -0.008 0.000 2.255 160 M HA 0.287 4.767 4.480 0.000 0.000 0.336 160 M C 0.056 176.352 176.300 -0.006 0.000 1.135 160 M CA -0.630 54.666 55.300 -0.006 0.000 1.145 160 M CB 0.348 32.945 32.600 -0.004 0.000 1.473 160 M HN 0.511 nan 8.290 nan 0.000 0.462 161 D N 1.812 122.209 120.400 -0.005 0.000 2.531 161 D HA 0.128 4.768 4.640 0.000 0.000 0.239 161 D C 1.193 177.491 176.300 -0.003 0.000 1.144 161 D CA 1.432 55.429 54.000 -0.005 0.000 0.869 161 D CB 0.360 41.158 40.800 -0.003 0.000 1.160 161 D HN 0.899 nan 8.370 nan 0.000 0.484 162 G N 2.547 111.345 108.800 -0.003 0.000 2.189 162 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 162 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 162 G C 0.438 175.337 174.900 -0.001 0.000 0.975 162 G CA 0.421 45.520 45.100 -0.002 0.000 0.644 162 G HN 0.619 nan 8.290 nan 0.000 0.537 163 E N 1.385 121.584 120.200 -0.002 0.000 2.452 163 E HA 0.397 4.747 4.350 0.000 0.000 0.261 163 E C 1.195 177.796 176.600 0.002 0.000 0.987 163 E CA 0.388 56.788 56.400 -0.000 0.000 0.926 163 E CB 0.275 29.974 29.700 -0.002 0.000 0.934 163 E HN 0.580 nan 8.360 nan 0.000 0.452 164 S N 4.139 119.842 115.700 0.005 0.000 2.601 164 S HA 0.219 4.689 4.470 0.000 0.000 0.271 164 S C -1.678 172.930 174.600 0.014 0.000 1.305 164 S CA -1.224 56.982 58.200 0.010 0.000 1.022 164 S CB 1.356 64.563 63.200 0.011 0.000 0.940 164 S HN 0.435 nan 8.310 nan 0.000 0.525 165 P HA -0.088 nan 4.420 nan 0.000 0.219 165 P C 0.806 178.127 177.300 0.036 0.000 1.146 165 P CA 1.170 64.290 63.100 0.034 0.000 0.808 165 P CB 0.038 31.767 31.700 0.049 0.000 0.779 166 E N -0.172 120.045 120.200 0.028 0.000 2.072 166 E HA -0.114 4.236 4.350 0.000 0.000 0.191 166 E C 2.364 178.976 176.600 0.021 0.000 0.985 166 E CA 1.394 57.809 56.400 0.025 0.000 0.801 166 E CB -0.994 28.718 29.700 0.019 0.000 0.750 166 E HN 0.156 nan 8.360 nan 0.000 0.452 167 S N -0.322 115.388 115.700 0.016 0.000 2.371 167 S HA -0.072 4.398 4.470 0.000 0.000 0.224 167 S C 1.918 176.526 174.600 0.013 0.000 1.029 167 S CA 0.702 58.909 58.200 0.012 0.000 0.978 167 S CB -0.251 62.954 63.200 0.008 0.000 0.833 167 S HN 0.183 nan 8.310 nan 0.000 0.466 168 I N 1.358 121.936 120.570 0.014 0.000 2.151 168 I HA -0.239 3.931 4.170 0.000 0.000 0.243 168 I C 2.826 178.957 176.117 0.023 0.000 1.080 168 I CA 1.752 63.060 61.300 0.014 0.000 1.339 168 I CB -0.434 37.574 38.000 0.012 0.000 1.039 168 I HN 0.332 nan 8.210 nan 0.000 0.409 169 R N 1.065 121.584 120.500 0.033 0.000 2.091 169 R HA -0.226 4.114 4.340 0.000 0.000 0.238 169 R C 2.534 178.850 176.300 0.025 0.000 1.136 169 R CA 1.706 57.829 56.100 0.038 0.000 0.959 169 R CB -0.252 30.075 30.300 0.044 0.000 0.856 169 R HN 0.249 nan 8.270 nan 0.000 0.437 170 R N 0.368 120.879 120.500 0.019 0.000 2.080 170 R HA -0.144 4.196 4.340 0.000 0.000 0.236 170 R C 2.282 178.588 176.300 0.010 0.000 1.137 170 R CA 1.898 58.006 56.100 0.013 0.000 0.943 170 R CB -0.131 30.175 30.300 0.011 0.000 0.846 170 R HN 0.255 nan 8.270 nan 0.000 0.431 171 R N -0.210 120.296 120.500 0.009 0.000 2.092 171 R HA -0.067 4.274 4.340 0.000 0.000 0.231 171 R C 2.331 178.633 176.300 0.004 0.000 1.119 171 R CA 1.387 57.490 56.100 0.005 0.000 0.970 171 R CB -0.298 30.003 30.300 0.003 0.000 0.864 171 R HN 0.148 nan 8.270 nan 0.000 0.440 172 V N 1.410 121.329 119.914 0.009 0.000 2.307 172 V HA -0.207 3.914 4.120 0.000 0.000 0.245 172 V C 2.531 178.629 176.094 0.007 0.000 1.045 172 V CA 1.634 63.940 62.300 0.009 0.000 1.024 172 V CB -0.436 31.399 31.823 0.020 0.000 0.651 172 V HN 0.313 nan 8.190 nan 0.000 0.449 173 E N 0.277 120.484 120.200 0.012 0.000 2.049 173 E HA -0.265 4.085 4.350 0.000 0.000 0.198 173 E C 2.224 178.825 176.600 0.003 0.000 1.007 173 E CA 1.825 58.230 56.400 0.009 0.000 0.809 173 E CB -0.123 29.584 29.700 0.012 0.000 0.749 173 E HN 0.656 nan 8.360 nan 0.000 0.450 174 E N 0.374 120.575 120.200 0.003 0.000 2.012 174 E HA -0.225 4.125 4.350 0.000 0.000 0.197 174 E C 2.267 178.865 176.600 -0.003 0.000 1.007 174 E CA 1.377 57.777 56.400 -0.000 0.000 0.816 174 E CB -0.179 29.522 29.700 0.000 0.000 0.762 174 E HN 0.133 nan 8.360 nan 0.000 0.451 175 K N 0.334 120.732 120.400 -0.004 0.000 2.044 175 K HA -0.198 4.122 4.320 0.000 0.000 0.210 175 K C 2.063 178.657 176.600 -0.011 0.000 1.049 175 K CA 1.433 57.715 56.287 -0.008 0.000 0.927 175 K CB -0.162 32.333 32.500 -0.008 0.000 0.713 175 K HN 0.098 nan 8.250 nan 0.000 0.443 176 A N 1.261 124.074 122.820 -0.012 0.000 1.902 176 A HA -0.204 4.116 4.320 0.000 0.000 0.217 176 A C 2.118 179.693 177.584 -0.015 0.000 1.181 176 A CA 1.768 53.794 52.037 -0.017 0.000 0.623 176 A CB -0.566 18.423 19.000 -0.017 0.000 0.818 176 A HN 0.447 nan 8.150 nan 0.000 0.443 177 R N -0.243 120.251 120.500 -0.010 0.000 2.062 177 R HA 0.013 4.353 4.340 0.000 0.000 0.231 177 R C 1.875 178.170 176.300 -0.009 0.000 1.136 177 R CA 1.549 57.644 56.100 -0.008 0.000 0.948 177 R CB -0.480 29.817 30.300 -0.005 0.000 0.845 177 R HN 0.446 nan 8.270 nan 0.000 0.430 178 L N 0.478 121.696 121.223 -0.008 0.000 2.265 178 L HA -0.085 4.255 4.340 0.000 0.000 0.215 178 L C 1.303 178.168 176.870 -0.010 0.000 1.117 178 L CA 1.275 56.111 54.840 -0.008 0.000 0.782 178 L CB -0.154 41.901 42.059 -0.006 0.000 0.914 178 L HN 0.350 nan 8.230 nan 0.000 0.441 179 E N -0.384 119.809 120.200 -0.012 0.000 2.538 179 E HA 0.265 4.615 4.350 0.000 0.000 0.207 179 E C 0.740 177.330 176.600 -0.017 0.000 1.002 179 E CA 0.344 56.736 56.400 -0.014 0.000 0.952 179 E CB 0.630 30.321 29.700 -0.015 0.000 1.031 179 E HN 0.290 nan 8.360 nan 0.000 0.476 180 A N 2.432 125.241 122.820 -0.017 0.000 2.687 180 A HA -0.229 4.091 4.320 0.000 0.000 0.299 180 A C -0.146 177.421 177.584 -0.028 0.000 1.497 180 A CA 0.717 52.742 52.037 -0.020 0.000 0.751 180 A CB -1.255 17.735 19.000 -0.017 0.000 1.048 180 A HN 0.156 nan 8.150 nan 0.000 0.464 181 R N 0.225 120.706 120.500 -0.032 0.000 2.229 181 R HA 0.356 4.696 4.340 0.000 0.000 0.328 181 R C 0.306 176.571 176.300 -0.059 0.000 1.009 181 R CA 0.097 56.169 56.100 -0.046 0.000 0.864 181 R CB 0.927 31.200 30.300 -0.045 0.000 1.085 181 R HN 0.638 nan 8.270 nan 0.000 0.453 182 D N 1.616 121.970 120.400 -0.077 0.000 2.398 182 D HA 0.026 4.666 4.640 0.000 0.000 0.210 182 D C 0.090 176.293 176.300 -0.161 0.000 1.094 182 D CA -0.160 53.783 54.000 -0.094 0.000 0.839 182 D CB 0.303 41.058 40.800 -0.076 0.000 0.963 182 D HN 0.164 nan 8.370 nan 0.000 0.506 183 L N 1.103 122.205 121.223 -0.201 0.000 2.406 183 L HA 0.472 4.812 4.340 0.000 0.000 0.270 183 L C -1.594 175.108 176.870 -0.281 0.000 0.982 183 L CA -0.750 53.881 54.840 -0.347 0.000 0.843 183 L CB 1.503 43.275 42.059 -0.477 0.000 1.225 183 L HN -0.081 nan 8.230 nan 0.000 0.412 184 I N 6.160 126.576 120.570 -0.257 0.000 2.362 184 I HA 0.367 4.537 4.170 0.000 0.000 0.289 184 I C -0.829 175.231 176.117 -0.096 0.000 0.994 184 I CA -0.505 60.721 61.300 -0.124 0.000 1.158 184 I CB 1.466 39.442 38.000 -0.040 0.000 1.315 184 I HN 0.453 nan 8.210 nan 0.000 0.451 185 L N 7.450 128.639 121.223 -0.057 0.000 2.295 185 L HA 0.439 4.779 4.340 0.000 0.000 0.281 185 L C -0.535 176.365 176.870 0.049 0.000 1.018 185 L CA -0.666 54.185 54.840 0.018 0.000 0.841 185 L CB 1.552 43.600 42.059 -0.019 0.000 1.218 185 L HN 0.289 nan 8.230 nan 0.000 0.424 186 V N 1.721 121.695 119.914 0.100 0.000 2.348 186 V HA 0.146 4.266 4.120 0.000 0.000 0.270 186 V C -0.146 175.919 176.094 -0.048 0.000 1.037 186 V CA -0.466 61.828 62.300 -0.011 0.000 0.872 186 V CB 1.431 33.190 31.823 -0.106 0.000 1.002 186 V HN 0.610 nan 8.190 nan 0.000 0.464 187 D N 4.404 124.773 120.400 -0.052 0.000 2.316 187 D HA 0.342 4.982 4.640 0.000 0.000 0.245 187 D C 0.365 176.611 176.300 -0.091 0.000 1.171 187 D CA -0.024 53.949 54.000 -0.045 0.000 0.856 187 D CB 1.198 41.984 40.800 -0.023 0.000 1.090 187 D HN 0.680 nan 8.370 nan 0.000 0.476 188 T N 0.892 115.386 114.554 -0.099 0.000 2.925 188 T HA 0.734 5.084 4.350 0.000 0.000 0.285 188 T C 0.267 174.944 174.700 -0.039 0.000 1.021 188 T CA -0.908 61.127 62.100 -0.108 0.000 1.042 188 T CB 1.463 70.238 68.868 -0.155 0.000 1.037 188 T HN 0.424 nan 8.240 nan 0.000 0.481 189 A N 1.462 124.268 122.820 -0.022 0.000 2.445 189 A HA 0.587 4.907 4.320 0.000 0.000 0.242 189 A C 1.028 178.634 177.584 0.037 0.000 1.075 189 A CA -0.127 51.912 52.037 0.004 0.000 0.777 189 A CB -0.657 18.347 19.000 0.006 0.000 1.013 189 A HN 1.341 nan 8.150 nan 0.000 0.493 190 G N 1.035 109.857 108.800 0.036 0.000 2.406 190 G HA2 0.493 4.453 3.960 0.000 0.000 0.251 190 G HA3 0.493 4.453 3.960 0.000 0.000 0.251 190 G C 0.156 175.113 174.900 0.095 0.000 1.271 190 G CA -0.401 44.737 45.100 0.063 0.000 0.859 190 G HN 1.075 nan 8.290 nan 0.000 0.540 191 R N 1.614 122.217 120.500 0.173 0.000 2.774 191 R HA 0.498 4.838 4.340 0.000 0.000 0.272 191 R C -1.018 175.388 176.300 0.176 0.000 1.000 191 R CA -1.091 55.095 56.100 0.144 0.000 0.906 191 R CB 1.206 31.574 30.300 0.114 0.000 1.227 191 R HN 0.350 nan 8.270 nan 0.000 0.468 192 L N 2.477 123.751 121.223 0.085 0.000 2.426 192 L HA 0.049 4.389 4.340 0.000 0.000 0.271 192 L C 1.842 178.704 176.870 -0.014 0.000 1.169 192 L CA -0.449 54.430 54.840 0.065 0.000 0.836 192 L CB 1.019 43.095 42.059 0.028 0.000 1.112 192 L HN 0.793 nan 8.230 nan 0.000 0.465 193 Q N 4.476 124.262 119.800 -0.023 0.000 2.436 193 Q HA -0.127 4.213 4.340 0.000 0.000 0.209 193 Q C 1.167 177.068 176.000 -0.165 0.000 0.965 193 Q CA 1.451 57.117 55.803 -0.229 0.000 0.910 193 Q CB -0.118 28.551 28.738 -0.115 0.000 0.980 193 Q HN 0.899 nan 8.270 nan 0.000 0.491 194 I N -2.756 117.766 120.570 -0.081 0.000 3.968 194 I HA 0.278 4.448 4.170 0.000 0.000 0.328 194 I C 0.378 176.463 176.117 -0.053 0.000 1.290 194 I CA -0.317 60.947 61.300 -0.059 0.000 1.163 194 I CB 0.143 38.126 38.000 -0.029 0.000 1.024 194 I HN -0.190 nan 8.210 nan 0.000 0.413 195 D N 3.333 123.700 120.400 -0.056 0.000 2.383 195 D HA -0.014 4.626 4.640 0.000 0.000 0.245 195 D C 0.920 177.187 176.300 -0.056 0.000 1.263 195 D CA 0.172 54.147 54.000 -0.042 0.000 0.936 195 D CB 0.868 41.653 40.800 -0.025 0.000 1.053 195 D HN 0.236 nan 8.370 nan 0.000 0.507 196 E N 3.474 123.646 120.200 -0.047 0.000 2.077 196 E HA -0.113 4.237 4.350 0.000 0.000 0.193 196 E C -0.803 175.775 176.600 -0.037 0.000 0.989 196 E CA 0.860 57.231 56.400 -0.048 0.000 0.800 196 E CB -1.413 28.265 29.700 -0.037 0.000 0.746 196 E HN 0.533 nan 8.360 nan 0.000 0.452 197 P HA -0.124 nan 4.420 nan 0.000 0.216 197 P C 1.726 179.017 177.300 -0.016 0.000 1.153 197 P CA 1.089 64.179 63.100 -0.017 0.000 0.858 197 P CB -0.119 31.574 31.700 -0.011 0.000 0.789 198 L N -2.265 118.946 121.223 -0.020 0.000 2.109 198 L HA -0.088 4.252 4.340 0.000 0.000 0.207 198 L C 2.461 179.315 176.870 -0.027 0.000 1.086 198 L CA 1.059 55.890 54.840 -0.015 0.000 0.760 198 L CB -0.756 41.299 42.059 -0.006 0.000 0.910 198 L HN -0.038 nan 8.230 nan 0.000 0.437 199 M N -0.237 119.322 119.600 -0.069 0.000 2.175 199 M HA -0.056 4.424 4.480 0.000 0.000 0.264 199 M C 2.397 178.667 176.300 -0.050 0.000 1.063 199 M CA 1.574 56.809 55.300 -0.109 0.000 1.119 199 M CB -1.708 30.781 32.600 -0.185 0.000 1.377 199 M HN 0.283 nan 8.290 nan 0.000 0.415 200 G N 0.088 108.867 108.800 -0.034 0.000 2.491 200 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 200 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 200 G C 1.511 176.418 174.900 0.010 0.000 1.180 200 G CA 1.045 46.138 45.100 -0.011 0.000 0.774 200 G HN 0.530 nan 8.290 nan 0.000 0.562 201 E N -0.291 119.915 120.200 0.011 0.000 2.097 201 E HA -0.155 4.195 4.350 0.000 0.000 0.196 201 E C 2.473 179.105 176.600 0.054 0.000 1.000 201 E CA 1.113 57.528 56.400 0.025 0.000 0.804 201 E CB -0.182 29.527 29.700 0.015 0.000 0.740 201 E HN 0.331 nan 8.360 nan 0.000 0.454 202 L N 0.665 121.927 121.223 0.065 0.000 2.093 202 L HA -0.065 4.275 4.340 0.000 0.000 0.208 202 L C 2.252 179.231 176.870 0.181 0.000 1.085 202 L CA 1.978 56.899 54.840 0.135 0.000 0.755 202 L CB -0.667 41.484 42.059 0.154 0.000 0.904 202 L HN 0.117 nan 8.230 nan 0.000 0.435 203 A N -0.414 122.466 122.820 0.101 0.000 1.883 203 A HA -0.273 4.047 4.320 0.000 0.000 0.217 203 A C 2.553 180.187 177.584 0.084 0.000 1.186 203 A CA 1.977 54.061 52.037 0.079 0.000 0.624 203 A CB -0.635 18.384 19.000 0.031 0.000 0.822 203 A HN 0.482 nan 8.150 nan 0.000 0.444 204 R N -1.145 119.400 120.500 0.076 0.000 2.092 204 R HA -0.068 4.272 4.340 0.000 0.000 0.231 204 R C 2.017 178.383 176.300 0.110 0.000 1.119 204 R CA 1.306 57.448 56.100 0.070 0.000 0.970 204 R CB -0.373 29.956 30.300 0.049 0.000 0.864 204 R HN 0.409 nan 8.270 nan 0.000 0.440 205 L N 1.720 123.036 121.223 0.156 0.000 2.042 205 L HA -0.208 4.132 4.340 0.000 0.000 0.210 205 L C 2.252 179.363 176.870 0.402 0.000 1.076 205 L CA 1.910 56.896 54.840 0.244 0.000 0.749 205 L CB -0.489 41.685 42.059 0.192 0.000 0.893 205 L HN 0.133 nan 8.230 nan 0.000 0.432 206 K N -0.607 120.006 120.400 0.354 0.000 2.026 206 K HA -0.253 4.067 4.320 0.000 0.000 0.208 206 K C 2.139 178.741 176.600 0.004 0.000 1.048 206 K CA 1.723 58.030 56.287 0.034 0.000 0.929 206 K CB -0.263 32.199 32.500 -0.064 0.000 0.713 206 K HN 0.475 nan 8.250 nan 0.000 0.439 207 E N 0.142 120.368 120.200 0.043 0.000 2.097 207 E HA -0.190 4.160 4.350 0.000 0.000 0.196 207 E C 1.789 178.409 176.600 0.034 0.000 1.000 207 E CA 1.610 58.024 56.400 0.024 0.000 0.804 207 E CB 0.134 29.851 29.700 0.029 0.000 0.740 207 E HN 0.198 nan 8.360 nan 0.000 0.454 208 V N 0.783 120.737 119.914 0.067 0.000 2.446 208 V HA -0.158 3.962 4.120 0.000 0.000 0.244 208 V C 2.222 178.361 176.094 0.075 0.000 1.039 208 V CA 1.108 63.447 62.300 0.066 0.000 1.045 208 V CB -0.155 31.712 31.823 0.072 0.000 0.681 208 V HN 0.307 nan 8.190 nan 0.000 0.459 209 L N 0.275 121.570 121.223 0.120 0.000 2.477 209 L HA 0.332 4.672 4.340 0.000 0.000 0.220 209 L C 1.521 178.424 176.870 0.054 0.000 1.106 209 L CA 0.685 55.605 54.840 0.133 0.000 0.851 209 L CB -0.678 41.558 42.059 0.294 0.000 0.994 209 L HN 0.515 nan 8.230 nan 0.000 0.462 210 G N 2.454 111.246 108.800 -0.014 0.000 2.352 210 G HA2 -0.205 3.755 3.960 0.000 0.000 0.283 210 G HA3 -0.205 3.755 3.960 0.000 0.000 0.283 210 G C -2.127 172.718 174.900 -0.092 0.000 0.946 210 G CA -0.558 44.504 45.100 -0.063 0.000 1.317 210 G HN 0.188 nan 8.290 nan 0.000 0.478 211 P HA 0.178 nan 4.420 nan 0.000 0.269 211 P C 0.392 177.636 177.300 -0.094 0.000 1.209 211 P CA -0.171 62.812 63.100 -0.196 0.000 0.776 211 P CB 0.986 32.325 31.700 -0.602 0.000 0.876 212 D N 0.404 120.827 120.400 0.039 0.000 2.271 212 D HA 0.003 4.643 4.640 0.000 0.000 0.206 212 D C 0.277 176.544 176.300 -0.056 0.000 0.967 212 D CA 1.114 55.137 54.000 0.038 0.000 0.867 212 D CB 0.663 41.544 40.800 0.137 0.000 0.960 212 D HN 0.468 nan 8.370 nan 0.000 0.509 213 E N 0.550 120.674 120.200 -0.127 0.000 2.317 213 E HA 0.428 4.779 4.350 0.000 0.000 0.270 213 E C -0.954 175.528 176.600 -0.196 0.000 0.885 213 E CA -0.721 55.464 56.400 -0.359 0.000 0.760 213 E CB 3.515 32.552 29.700 -1.105 0.000 1.227 213 E HN -0.252 nan 8.360 nan 0.000 0.434 214 V N 3.460 123.290 119.914 -0.140 0.000 2.439 214 V HA 0.266 4.386 4.120 0.000 0.000 0.277 214 V C -0.386 175.702 176.094 -0.010 0.000 1.008 214 V CA -0.500 61.789 62.300 -0.019 0.000 0.846 214 V CB 0.898 32.699 31.823 -0.036 0.000 1.031 214 V HN 0.468 nan 8.190 nan 0.000 0.441 215 L N 5.189 126.425 121.223 0.022 0.000 2.261 215 L HA 0.442 4.782 4.340 0.000 0.000 0.289 215 L C -0.124 176.733 176.870 -0.022 0.000 1.059 215 L CA -0.666 54.176 54.840 0.002 0.000 0.816 215 L CB 1.373 43.461 42.059 0.049 0.000 1.191 215 L HN 0.455 nan 8.230 nan 0.000 0.431 216 L N 5.707 126.880 121.223 -0.084 0.000 2.433 216 L HA 0.167 4.507 4.340 0.000 0.000 0.275 216 L C -0.188 176.595 176.870 -0.144 0.000 1.128 216 L CA 0.397 55.134 54.840 -0.173 0.000 0.875 216 L CB 0.916 42.857 42.059 -0.196 0.000 1.171 216 L HN 0.253 nan 8.230 nan 0.000 0.463 217 V N 7.147 126.972 119.914 -0.150 0.000 2.348 217 V HA 0.351 4.471 4.120 0.000 0.000 0.270 217 V C -0.121 175.903 176.094 -0.117 0.000 1.037 217 V CA -0.496 61.745 62.300 -0.097 0.000 0.872 217 V CB 1.084 32.873 31.823 -0.057 0.000 1.002 217 V HN 0.629 nan 8.190 nan 0.000 0.464 218 L N 4.409 125.574 121.223 -0.095 0.000 2.333 218 L HA 0.597 4.937 4.340 0.000 0.000 0.280 218 L C -0.220 176.617 176.870 -0.055 0.000 1.004 218 L CA -0.095 54.691 54.840 -0.090 0.000 0.820 218 L CB 1.763 43.760 42.059 -0.103 0.000 1.247 218 L HN 0.594 nan 8.230 nan 0.000 0.416 219 D N 3.489 123.864 120.400 -0.043 0.000 2.348 219 D HA 0.182 4.822 4.640 0.000 0.000 0.253 219 D C 0.929 177.218 176.300 -0.018 0.000 1.161 219 D CA 0.551 54.538 54.000 -0.023 0.000 0.876 219 D CB 2.069 42.859 40.800 -0.017 0.000 1.160 219 D HN 0.760 nan 8.370 nan 0.000 0.459 220 A N 4.478 127.295 122.820 -0.005 0.000 2.032 220 A HA -0.215 4.105 4.320 0.000 0.000 0.221 220 A C 2.076 179.660 177.584 -0.001 0.000 1.165 220 A CA 1.779 53.817 52.037 0.003 0.000 0.645 220 A CB -0.663 18.350 19.000 0.022 0.000 0.807 220 A HN 0.814 nan 8.150 nan 0.000 0.453 221 M N -1.679 117.920 119.600 -0.002 0.000 2.595 221 M HA 0.108 4.588 4.480 0.000 0.000 0.248 221 M C 0.100 176.396 176.300 -0.006 0.000 1.119 221 M CA 0.563 55.861 55.300 -0.002 0.000 1.079 221 M CB -0.795 31.805 32.600 0.000 0.000 1.472 221 M HN 0.040 nan 8.290 nan 0.000 0.501 222 T N 2.383 116.932 114.554 -0.010 0.000 2.891 222 T HA 0.259 4.609 4.350 0.000 0.000 0.296 222 T C 0.923 175.617 174.700 -0.010 0.000 1.025 222 T CA 0.474 62.568 62.100 -0.010 0.000 1.149 222 T CB 0.762 69.620 68.868 -0.016 0.000 1.007 222 T HN 0.567 nan 8.240 nan 0.000 0.528 223 G N 1.449 110.246 108.800 -0.006 0.000 2.666 223 G HA2 0.105 4.065 3.960 0.000 0.000 0.207 223 G HA3 0.105 4.065 3.960 0.000 0.000 0.207 223 G C 0.949 175.844 174.900 -0.008 0.000 1.481 223 G CA -0.379 44.717 45.100 -0.007 0.000 1.071 223 G HN 0.579 nan 8.290 nan 0.000 0.572 224 Q N -0.224 119.572 119.800 -0.007 0.000 2.297 224 Q HA -0.079 4.261 4.340 0.000 0.000 0.208 224 Q C 2.117 178.117 176.000 -0.000 0.000 0.981 224 Q CA 0.782 56.581 55.803 -0.007 0.000 0.876 224 Q CB -0.063 28.671 28.738 -0.006 0.000 0.921 224 Q HN 0.499 nan 8.270 nan 0.000 0.446 225 E N 0.339 120.543 120.200 0.006 0.000 2.418 225 E HA -0.036 4.314 4.350 0.000 0.000 0.197 225 E C 1.748 178.361 176.600 0.021 0.000 1.026 225 E CA 0.572 56.981 56.400 0.016 0.000 0.862 225 E CB -0.101 29.612 29.700 0.021 0.000 0.799 225 E HN 0.292 nan 8.360 nan 0.000 0.518 226 A N 1.564 124.390 122.820 0.010 0.000 1.869 226 A HA -0.244 4.076 4.320 0.000 0.000 0.218 226 A C 2.288 179.883 177.584 0.019 0.000 1.203 226 A CA 1.800 53.841 52.037 0.006 0.000 0.638 226 A CB -0.921 18.072 19.000 -0.011 0.000 0.831 226 A HN 0.357 nan 8.150 nan 0.000 0.450 227 L N -0.351 120.884 121.223 0.019 0.000 1.989 227 L HA -0.198 4.143 4.340 0.000 0.000 0.211 227 L C 2.746 179.644 176.870 0.046 0.000 1.071 227 L CA 2.557 57.417 54.840 0.034 0.000 0.749 227 L CB -0.385 41.695 42.059 0.035 0.000 0.890 227 L HN 0.469 nan 8.230 nan 0.000 0.431 228 S N -1.257 114.467 115.700 0.041 0.000 2.382 228 S HA -0.158 4.312 4.470 0.000 0.000 0.228 228 S C 1.888 176.529 174.600 0.068 0.000 1.027 228 S CA 1.491 59.718 58.200 0.044 0.000 0.991 228 S CB -0.447 62.772 63.200 0.032 0.000 0.823 228 S HN 0.338 nan 8.310 nan 0.000 0.469 229 V N 2.165 122.133 119.914 0.089 0.000 2.295 229 V HA -0.089 4.031 4.120 0.000 0.000 0.246 229 V C 3.032 179.262 176.094 0.228 0.000 1.049 229 V CA 1.788 64.191 62.300 0.171 0.000 1.024 229 V CB -1.424 30.486 31.823 0.146 0.000 0.648 229 V HN 0.648 nan 8.190 nan 0.000 0.447 230 A N -0.322 122.569 122.820 0.119 0.000 1.972 230 A HA -0.233 4.087 4.320 0.000 0.000 0.219 230 A C 2.423 180.071 177.584 0.107 0.000 1.169 230 A CA 1.917 54.010 52.037 0.094 0.000 0.635 230 A CB -0.535 18.480 19.000 0.025 0.000 0.810 230 A HN 0.470 nan 8.150 nan 0.000 0.446 231 R N -0.480 120.070 120.500 0.084 0.000 2.062 231 R HA -0.023 4.317 4.340 0.000 0.000 0.229 231 R C 2.333 178.666 176.300 0.055 0.000 1.128 231 R CA 1.282 57.416 56.100 0.056 0.000 0.960 231 R CB -0.368 29.956 30.300 0.040 0.000 0.855 231 R HN 0.422 nan 8.270 nan 0.000 0.432 232 A N 0.393 123.246 122.820 0.055 0.000 1.902 232 A HA -0.140 4.180 4.320 0.000 0.000 0.217 232 A C 1.964 179.520 177.584 -0.046 0.000 1.181 232 A CA 1.138 53.165 52.037 -0.017 0.000 0.623 232 A CB -0.733 18.226 19.000 -0.068 0.000 0.818 232 A HN 0.363 nan 8.150 nan 0.000 0.443 233 F N 0.071 120.022 119.950 0.001 0.000 2.171 233 F HA -0.160 4.367 4.527 0.000 0.000 0.300 233 F C 2.180 177.980 175.800 -0.000 0.000 1.090 233 F CA 1.813 59.817 58.000 0.006 0.000 1.293 233 F CB -0.202 38.803 39.000 0.008 0.000 1.013 233 F HN 0.295 nan 8.300 nan 0.000 0.486 234 D N -0.125 120.371 120.400 0.160 0.000 2.123 234 D HA -0.124 4.516 4.640 0.000 0.000 0.200 234 D C 1.979 178.299 176.300 0.034 0.000 0.976 234 D CA 1.275 55.321 54.000 0.076 0.000 0.831 234 D CB -0.041 40.784 40.800 0.042 0.000 0.974 234 D HN 0.300 nan 8.370 nan 0.000 0.469 235 E N -0.372 119.840 120.200 0.019 0.000 2.072 235 E HA -0.099 4.251 4.350 0.000 0.000 0.190 235 E C 1.948 178.541 176.600 -0.011 0.000 0.982 235 E CA 0.770 57.169 56.400 -0.002 0.000 0.803 235 E CB 0.144 29.839 29.700 -0.009 0.000 0.755 235 E HN 0.082 nan 8.360 nan 0.000 0.453 236 K N -0.328 120.056 120.400 -0.026 0.000 2.296 236 K HA -0.021 4.299 4.320 0.000 0.000 0.200 236 K C 1.467 178.060 176.600 -0.012 0.000 1.048 236 K CA 0.589 56.851 56.287 -0.042 0.000 0.966 236 K CB 0.564 33.002 32.500 -0.103 0.000 0.754 236 K HN -0.038 nan 8.250 nan 0.000 0.466 237 V N -2.077 117.850 119.914 0.021 0.000 3.229 237 V HA 0.283 4.403 4.120 0.000 0.000 0.239 237 V C 0.222 176.337 176.094 0.034 0.000 1.390 237 V CA 0.177 62.509 62.300 0.054 0.000 1.231 237 V CB 1.057 32.962 31.823 0.137 0.000 1.025 237 V HN 0.268 nan 8.190 nan 0.000 0.461 238 G N 1.604 110.426 108.800 0.037 0.000 2.830 238 G HA2 -0.104 3.857 3.960 0.000 0.000 0.298 238 G HA3 -0.104 3.857 3.960 0.000 0.000 0.298 238 G C -0.578 174.323 174.900 0.001 0.000 1.031 238 G CA -0.134 44.970 45.100 0.006 0.000 1.179 238 G HN 0.326 nan 8.290 nan 0.000 0.527 239 V N 2.065 121.984 119.914 0.009 0.000 2.583 239 V HA 0.623 4.743 4.120 0.000 0.000 0.287 239 V C 1.669 177.729 176.094 -0.056 0.000 1.051 239 V CA 0.889 63.180 62.300 -0.014 0.000 1.010 239 V CB 1.568 33.384 31.823 -0.011 0.000 0.988 239 V HN 1.236 nan 8.190 nan 0.000 0.478 240 T N 0.013 114.522 114.554 -0.076 0.000 3.044 240 T HA 0.525 4.875 4.350 0.000 0.000 0.260 240 T C 0.464 175.080 174.700 -0.140 0.000 1.019 240 T CA 0.352 62.399 62.100 -0.088 0.000 0.921 240 T CB 0.413 69.235 68.868 -0.076 0.000 1.053 240 T HN 1.143 nan 8.240 nan 0.000 0.533 241 G N 0.508 109.200 108.800 -0.179 0.000 2.368 241 G HA2 0.532 4.492 3.960 0.000 0.000 0.293 241 G HA3 0.532 4.492 3.960 0.000 0.000 0.293 241 G C -2.519 172.240 174.900 -0.235 0.000 1.467 241 G CA -0.973 43.915 45.100 -0.354 0.000 0.804 241 G HN 0.274 nan 8.290 nan 0.000 0.535 242 L N -0.630 120.413 121.223 -0.300 0.000 2.393 242 L HA 0.798 5.138 4.340 0.000 0.000 0.260 242 L C -0.314 176.483 176.870 -0.121 0.000 1.002 242 L CA -0.999 53.721 54.840 -0.201 0.000 0.818 242 L CB 2.470 44.370 42.059 -0.265 0.000 1.369 242 L HN 0.464 nan 8.230 nan 0.000 0.412 243 V N 2.482 122.360 119.914 -0.060 0.000 2.540 243 V HA 0.517 4.637 4.120 0.000 0.000 0.302 243 V C -0.976 175.089 176.094 -0.048 0.000 1.035 243 V CA -0.556 61.752 62.300 0.013 0.000 0.873 243 V CB 2.015 33.890 31.823 0.087 0.000 0.992 243 V HN 0.502 nan 8.190 nan 0.000 0.428 244 L N 5.592 126.792 121.223 -0.038 0.000 2.295 244 L HA 0.675 5.015 4.340 0.000 0.000 0.281 244 L C 0.509 177.395 176.870 0.027 0.000 1.018 244 L CA 0.331 55.151 54.840 -0.034 0.000 0.841 244 L CB 1.530 43.551 42.059 -0.063 0.000 1.218 244 L HN 0.917 nan 8.230 nan 0.000 0.424 245 T N 0.570 115.131 114.554 0.012 0.000 2.902 245 T HA 0.473 4.823 4.350 0.000 0.000 0.280 245 T C 0.331 175.046 174.700 0.025 0.000 0.992 245 T CA -0.540 61.573 62.100 0.022 0.000 1.015 245 T CB 1.061 69.933 68.868 0.006 0.000 1.044 245 T HN 0.617 nan 8.240 nan 0.000 0.520 246 K N -0.138 120.278 120.400 0.028 0.000 3.230 246 K HA -0.132 4.188 4.320 0.000 0.000 0.285 246 K C 0.806 177.425 176.600 0.032 0.000 1.196 246 K CA 0.468 56.769 56.287 0.025 0.000 0.838 246 K CB -2.076 30.433 32.500 0.015 0.000 1.262 246 K HN 0.596 nan 8.250 nan 0.000 0.492 247 L N 1.007 122.258 121.223 0.047 0.000 2.622 247 L HA -0.127 4.213 4.340 0.000 0.000 0.233 247 L C 1.952 178.849 176.870 0.045 0.000 1.156 247 L CA 1.084 55.958 54.840 0.055 0.000 0.866 247 L CB -0.300 41.811 42.059 0.085 0.000 0.980 247 L HN 0.333 nan 8.230 nan 0.000 0.448 248 D N -0.638 119.785 120.400 0.037 0.000 2.363 248 D HA -0.034 4.606 4.640 0.000 0.000 0.220 248 D C 1.176 177.489 176.300 0.023 0.000 0.994 248 D CA 0.406 54.424 54.000 0.029 0.000 0.890 248 D CB -0.138 40.678 40.800 0.027 0.000 0.906 248 D HN 0.189 nan 8.370 nan 0.000 0.530 249 G N 1.325 110.138 108.800 0.022 0.000 2.516 249 G HA2 0.193 4.153 3.960 0.000 0.000 0.276 249 G HA3 0.193 4.153 3.960 0.000 0.000 0.276 249 G C 0.367 175.277 174.900 0.017 0.000 1.390 249 G CA 0.224 45.334 45.100 0.017 0.000 1.050 249 G HN 0.169 nan 8.290 nan 0.000 0.519 250 D N -1.738 118.669 120.400 0.013 0.000 2.474 250 D HA 0.315 4.955 4.640 0.000 0.000 0.213 250 D C 1.300 177.606 176.300 0.010 0.000 1.120 250 D CA 0.215 54.222 54.000 0.012 0.000 0.836 250 D CB -0.359 40.446 40.800 0.009 0.000 1.019 250 D HN 0.521 nan 8.370 nan 0.000 0.507 251 A N 1.116 123.942 122.820 0.009 0.000 2.586 251 A HA 0.054 4.374 4.320 0.000 0.000 0.231 251 A C 1.402 178.991 177.584 0.008 0.000 1.055 251 A CA -0.040 52.000 52.037 0.006 0.000 0.756 251 A CB 0.457 19.461 19.000 0.006 0.000 0.988 251 A HN 0.039 nan 8.150 nan 0.000 0.509 252 R N 1.430 121.931 120.500 0.002 0.000 2.153 252 R HA 0.057 4.397 4.340 0.000 0.000 0.218 252 R C 1.498 177.801 176.300 0.005 0.000 1.072 252 R CA 1.049 57.149 56.100 0.000 0.000 0.990 252 R CB -0.670 29.623 30.300 -0.012 0.000 0.889 252 R HN 1.792 nan 8.270 nan 0.000 0.452 253 G N -0.300 108.503 108.800 0.005 0.000 2.132 253 G HA2 -0.231 3.729 3.960 0.000 0.000 0.228 253 G HA3 -0.231 3.729 3.960 0.000 0.000 0.228 253 G C 0.912 175.808 174.900 -0.007 0.000 1.000 253 G CA 0.385 45.492 45.100 0.012 0.000 0.693 253 G HN 0.481 nan 8.290 nan 0.000 0.515 254 G N 0.226 109.010 108.800 -0.028 0.000 2.470 254 G HA2 0.237 4.197 3.960 0.000 0.000 0.220 254 G HA3 0.237 4.197 3.960 0.000 0.000 0.220 254 G C 1.856 176.726 174.900 -0.049 0.000 1.121 254 G CA 2.046 47.115 45.100 -0.052 0.000 0.766 254 G HN 1.606 nan 8.290 nan 0.000 0.553 255 A N 0.907 123.705 122.820 -0.037 0.000 2.070 255 A HA 0.313 4.633 4.320 0.000 0.000 0.220 255 A C 2.695 180.250 177.584 -0.048 0.000 1.159 255 A CA 1.887 53.902 52.037 -0.037 0.000 0.656 255 A CB -0.428 18.553 19.000 -0.032 0.000 0.800 255 A HN 0.642 nan 8.150 nan 0.000 0.453 256 A N -0.561 122.228 122.820 -0.052 0.000 1.930 256 A HA 0.047 4.367 4.320 0.000 0.000 0.217 256 A C 2.051 179.596 177.584 -0.065 0.000 1.175 256 A CA 1.548 53.536 52.037 -0.082 0.000 0.627 256 A CB -0.456 18.500 19.000 -0.073 0.000 0.815 256 A HN 0.583 nan 8.150 nan 0.000 0.443 257 L N 0.257 121.454 121.223 -0.044 0.000 2.027 257 L HA -0.092 4.248 4.340 0.000 0.000 0.206 257 L C 2.560 179.430 176.870 -0.000 0.000 1.074 257 L CA 2.598 57.420 54.840 -0.031 0.000 0.745 257 L CB -0.773 41.237 42.059 -0.083 0.000 0.898 257 L HN 0.328 nan 8.230 nan 0.000 0.433 258 S N 0.227 115.914 115.700 -0.022 0.000 2.365 258 S HA -0.234 4.236 4.470 0.000 0.000 0.225 258 S C 2.105 176.727 174.600 0.036 0.000 1.039 258 S CA 1.330 59.532 58.200 0.003 0.000 1.033 258 S CB -0.934 62.257 63.200 -0.016 0.000 0.887 258 S HN 0.647 nan 8.310 nan 0.000 0.447 259 A N 1.514 124.330 122.820 -0.007 0.000 1.930 259 A HA -0.063 4.257 4.320 0.000 0.000 0.217 259 A C 2.151 179.716 177.584 -0.030 0.000 1.175 259 A CA 1.515 53.538 52.037 -0.024 0.000 0.627 259 A CB -0.485 18.475 19.000 -0.067 0.000 0.815 259 A HN 0.427 nan 8.150 nan 0.000 0.443 260 R N -1.564 118.914 120.500 -0.036 0.000 2.093 260 R HA -0.119 4.222 4.340 0.000 0.000 0.224 260 R C 2.226 178.526 176.300 0.001 0.000 1.101 260 R CA 1.142 57.213 56.100 -0.049 0.000 0.979 260 R CB -0.458 29.802 30.300 -0.066 0.000 0.877 260 R HN 0.771 nan 8.270 nan 0.000 0.441 261 H N -0.165 118.885 119.070 -0.033 0.000 2.352 261 H HA -0.117 4.439 4.556 0.000 0.000 0.299 261 H C 1.635 176.955 175.328 -0.014 0.000 1.097 261 H CA 1.896 57.937 56.048 -0.011 0.000 1.311 261 H CB 0.195 29.960 29.762 0.005 0.000 1.377 261 H HN 0.172 nan 8.280 nan 0.000 0.504 262 V N 1.044 120.978 119.914 0.033 0.000 3.354 262 V HA -0.069 4.052 4.120 0.000 0.000 0.258 262 V C 2.156 178.222 176.094 -0.046 0.000 1.159 262 V CA 1.718 64.015 62.300 -0.005 0.000 1.125 262 V CB -0.099 31.767 31.823 0.071 0.000 0.774 262 V HN 0.757 nan 8.190 nan 0.000 0.464 263 T N -4.333 110.189 114.554 -0.054 0.000 3.018 263 T HA 0.284 4.634 4.350 0.000 0.000 0.246 263 T C 1.657 176.307 174.700 -0.084 0.000 1.026 263 T CA 0.894 62.958 62.100 -0.061 0.000 1.081 263 T CB 0.493 69.325 68.868 -0.060 0.000 0.970 263 T HN 1.124 nan 8.240 nan 0.000 0.475 264 G N 2.183 110.925 108.800 -0.097 0.000 2.153 264 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 264 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 264 G C -0.079 174.755 174.900 -0.111 0.000 0.994 264 G CA 0.177 45.217 45.100 -0.099 0.000 0.698 264 G HN 0.611 nan 8.290 nan 0.000 0.521 265 K N 0.757 121.074 120.400 -0.139 0.000 2.110 265 K HA 0.496 4.816 4.320 0.000 0.000 0.263 265 K C -2.259 174.171 176.600 -0.284 0.000 0.975 265 K CA -2.227 53.941 56.287 -0.198 0.000 0.895 265 K CB 1.623 34.003 32.500 -0.199 0.000 1.060 265 K HN 0.106 nan 8.250 nan 0.000 0.448 266 P HA 0.139 nan 4.420 nan 0.000 0.268 266 P C -0.202 176.701 177.300 -0.663 0.000 1.205 266 P CA 0.041 62.835 63.100 -0.509 0.000 0.771 266 P CB 0.385 31.679 31.700 -0.676 0.000 0.858 267 I N 3.645 123.898 120.570 -0.528 0.000 2.291 267 I HA 0.071 4.241 4.170 0.000 0.000 0.292 267 I C 1.133 176.976 176.117 -0.457 0.000 1.064 267 I CA -0.400 60.514 61.300 -0.643 0.000 1.269 267 I CB 0.116 37.407 38.000 -1.182 0.000 1.418 267 I HN 0.310 nan 8.210 nan 0.000 0.485 268 Y N 5.540 125.656 120.300 -0.306 0.000 2.243 268 Y HA 0.123 4.673 4.550 0.000 0.000 0.293 268 Y C 0.509 176.025 175.900 -0.640 0.000 1.124 268 Y CA 0.814 58.629 58.100 -0.474 0.000 1.159 268 Y CB -0.041 38.130 38.460 -0.482 0.000 1.008 268 Y HN 0.314 nan 8.280 nan 0.000 0.527 269 F N -1.651 118.353 119.950 0.091 0.000 2.599 269 F HA 0.683 5.211 4.527 0.000 0.000 0.311 269 F C -0.295 175.551 175.800 0.077 0.000 1.076 269 F CA -1.879 56.154 58.000 0.055 0.000 0.937 269 F CB 1.240 40.237 39.000 -0.004 0.000 1.282 269 F HN -0.292 nan 8.300 nan 0.000 0.460 270 A N 0.740 123.757 122.820 0.329 0.000 2.330 270 A HA 0.748 5.068 4.320 0.000 0.000 0.327 270 A C -0.196 177.486 177.584 0.163 0.000 1.155 270 A CA -0.510 51.678 52.037 0.251 0.000 0.803 270 A CB 0.738 19.904 19.000 0.275 0.000 1.208 270 A HN 0.957 nan 8.150 nan 0.000 0.477 271 G N 0.287 109.153 108.800 0.109 0.000 2.319 271 G HA2 0.502 4.462 3.960 0.000 0.000 0.308 271 G HA3 0.502 4.462 3.960 0.000 0.000 0.308 271 G C 0.278 175.216 174.900 0.063 0.000 1.117 271 G CA 0.255 45.394 45.100 0.064 0.000 0.903 271 G HN 1.656 nan 8.290 nan 0.000 0.436 272 V N -0.101 119.846 119.914 0.055 0.000 3.252 272 V HA 0.614 4.734 4.120 0.000 0.000 0.320 272 V C 0.403 176.519 176.094 0.037 0.000 1.459 272 V CA 0.444 62.776 62.300 0.052 0.000 1.095 272 V CB -0.830 31.031 31.823 0.064 0.000 0.997 272 V HN 1.124 nan 8.190 nan 0.000 0.469 273 S N -0.987 114.730 115.700 0.029 0.000 2.656 273 S HA 0.376 4.846 4.470 0.000 0.000 0.265 273 S C -0.090 174.519 174.600 0.016 0.000 1.132 273 S CA -0.024 58.189 58.200 0.021 0.000 0.819 273 S CB 1.201 64.414 63.200 0.022 0.000 1.119 273 S HN 0.168 nan 8.310 nan 0.000 0.476 274 E N 0.265 120.473 120.200 0.012 0.000 2.478 274 E HA 0.160 4.510 4.350 0.000 0.000 0.194 274 E C -0.091 176.514 176.600 0.007 0.000 1.045 274 E CA 0.259 56.664 56.400 0.009 0.000 0.868 274 E CB 0.152 29.857 29.700 0.008 0.000 0.885 274 E HN 0.378 nan 8.360 nan 0.000 0.505 275 K N 0.756 121.161 120.400 0.009 0.000 2.095 275 K HA 0.167 4.487 4.320 0.000 0.000 0.252 275 K C -1.999 174.606 176.600 0.008 0.000 0.977 275 K CA -1.960 54.332 56.287 0.008 0.000 0.900 275 K CB 1.054 33.560 32.500 0.010 0.000 1.060 275 K HN -0.280 nan 8.250 nan 0.000 0.449 276 P HA -0.139 nan 4.420 nan 0.000 0.221 276 P C 0.076 177.383 177.300 0.012 0.000 1.145 276 P CA 1.163 64.267 63.100 0.006 0.000 0.795 276 P CB 0.297 32.001 31.700 0.007 0.000 0.775 277 E N -0.728 119.482 120.200 0.018 0.000 2.347 277 E HA 0.027 4.377 4.350 0.000 0.000 0.196 277 E C 1.714 178.334 176.600 0.032 0.000 1.008 277 E CA 0.658 57.075 56.400 0.029 0.000 0.852 277 E CB -1.084 28.633 29.700 0.028 0.000 0.783 277 E HN 0.150 nan 8.360 nan 0.000 0.505 278 G N 0.890 109.703 108.800 0.022 0.000 3.353 278 G HA2 0.256 4.216 3.960 0.000 0.000 0.247 278 G HA3 0.256 4.216 3.960 0.000 0.000 0.247 278 G C -0.506 174.407 174.900 0.023 0.000 1.025 278 G CA -0.166 44.950 45.100 0.027 0.000 1.863 278 G HN 0.012 nan 8.290 nan 0.000 0.635 279 L N -0.510 120.724 121.223 0.019 0.000 2.381 279 L HA 0.694 5.034 4.340 0.000 0.000 0.268 279 L C -0.692 176.211 176.870 0.056 0.000 0.997 279 L CA -0.758 54.077 54.840 -0.008 0.000 0.818 279 L CB 2.244 44.212 42.059 -0.153 0.000 1.310 279 L HN 0.210 nan 8.230 nan 0.000 0.416 280 E N 4.129 124.402 120.200 0.122 0.000 2.356 280 E HA 0.442 4.793 4.350 0.000 0.000 0.275 280 E C -2.625 174.100 176.600 0.208 0.000 0.904 280 E CA -2.026 54.480 56.400 0.175 0.000 0.757 280 E CB 2.067 31.883 29.700 0.192 0.000 1.232 280 E HN 0.351 nan 8.360 nan 0.000 0.442 281 P HA -0.033 nan 4.420 nan 0.000 0.267 281 P C -0.882 176.290 177.300 -0.212 0.000 1.200 281 P CA 0.027 63.036 63.100 -0.151 0.000 0.772 281 P CB 0.286 31.774 31.700 -0.352 0.000 0.855 282 F N 3.196 122.935 119.950 -0.351 0.000 2.427 282 F HA 0.326 4.853 4.527 0.000 0.000 0.352 282 F C -0.635 174.942 175.800 -0.372 0.000 1.100 282 F CA -0.094 57.767 58.000 -0.231 0.000 1.191 282 F CB 0.257 39.168 39.000 -0.148 0.000 1.128 282 F HN 0.230 nan 8.300 nan 0.000 0.533 283 Y N 7.741 127.560 120.300 -0.801 0.000 2.555 283 Y HA 0.321 4.871 4.550 0.000 0.000 0.326 283 Y C -1.807 173.631 175.900 -0.770 0.000 0.984 283 Y CA -2.137 55.631 58.100 -0.555 0.000 1.298 283 Y CB 0.953 39.242 38.460 -0.285 0.000 1.094 283 Y HN 0.501 nan 8.280 nan 0.000 0.500 284 P HA -0.244 nan 4.420 nan 0.000 0.217 284 P C 1.467 178.659 177.300 -0.180 0.000 1.148 284 P CA 1.542 64.486 63.100 -0.260 0.000 0.828 284 P CB 0.469 32.162 31.700 -0.011 0.000 0.783 285 E N -0.379 119.760 120.200 -0.101 0.000 2.077 285 E HA -0.213 4.137 4.350 0.000 0.000 0.193 285 E C 2.102 178.664 176.600 -0.062 0.000 0.989 285 E CA 0.960 57.328 56.400 -0.054 0.000 0.800 285 E CB -0.091 29.647 29.700 0.063 0.000 0.746 285 E HN 0.127 nan 8.360 nan 0.000 0.452 286 R N -0.128 120.318 120.500 -0.090 0.000 2.092 286 R HA -0.126 4.214 4.340 0.000 0.000 0.231 286 R C 2.433 178.683 176.300 -0.084 0.000 1.119 286 R CA 0.908 56.963 56.100 -0.076 0.000 0.970 286 R CB -0.227 30.020 30.300 -0.088 0.000 0.864 286 R HN 0.194 nan 8.270 nan 0.000 0.440 287 L N 0.386 121.519 121.223 -0.150 0.000 2.240 287 L HA 0.048 4.388 4.340 0.000 0.000 0.211 287 L C 2.152 178.973 176.870 -0.081 0.000 1.106 287 L CA 1.107 55.908 54.840 -0.066 0.000 0.793 287 L CB -0.264 41.819 42.059 0.040 0.000 0.927 287 L HN 0.081 nan 8.230 nan 0.000 0.446 288 A N -0.458 122.262 122.820 -0.167 0.000 1.858 288 A HA -0.114 4.206 4.320 0.000 0.000 0.216 288 A C 2.349 179.824 177.584 -0.181 0.000 1.190 288 A CA 1.658 53.520 52.037 -0.291 0.000 0.617 288 A CB -1.576 17.041 19.000 -0.638 0.000 0.827 288 A HN 0.456 nan 8.150 nan 0.000 0.443 289 G N -0.734 108.039 108.800 -0.045 0.000 2.440 289 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 289 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 289 G C 1.757 176.688 174.900 0.052 0.000 1.154 289 G CA 1.147 46.326 45.100 0.132 0.000 0.767 289 G HN 0.574 nan 8.290 nan 0.000 0.552 290 R N 0.122 120.630 120.500 0.013 0.000 2.081 290 R HA 0.032 4.372 4.340 0.000 0.000 0.235 290 R C 2.554 178.852 176.300 -0.003 0.000 1.131 290 R CA 1.171 57.276 56.100 0.009 0.000 0.960 290 R CB -0.340 29.966 30.300 0.009 0.000 0.856 290 R HN 0.426 nan 8.270 nan 0.000 0.436 291 I N 0.955 121.510 120.570 -0.025 0.000 2.226 291 I HA -0.281 3.889 4.170 0.000 0.000 0.245 291 I C 1.898 177.994 176.117 -0.035 0.000 1.100 291 I CA 1.185 62.458 61.300 -0.045 0.000 1.374 291 I CB -0.077 37.869 38.000 -0.090 0.000 1.057 291 I HN 0.234 nan 8.210 nan 0.000 0.413 292 L N 0.275 121.489 121.223 -0.015 0.000 2.554 292 L HA 0.113 4.453 4.340 0.000 0.000 0.226 292 L C 1.460 178.348 176.870 0.030 0.000 1.137 292 L CA -0.263 54.588 54.840 0.017 0.000 0.863 292 L CB -0.792 41.308 42.059 0.068 0.000 0.985 292 L HN 0.186 nan 8.230 nan 0.000 0.451 293 G N 0.000 108.815 108.800 0.024 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.113 45.100 0.021 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925