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 3h3j_1_A DATA FIRST_RESID 4 DATA SEQUENCE FKGNKVVLIG NGAVGSSYAF SLVNQSIVDE LVIIDLDTEK VRGDVMDLKH DATA SEQUENCE ATPYSPTTVR VKAGEYSDCH DADLVVICAG ARQKPGETRL DLVSKNLKIF DATA SEQUENCE KSIVGEVMAS KFDGIFLVAT NPVDILAYAT WKFSGLPKER VIGSGTILDS DATA SEQUENCE ARFRLLLSEA FDVAPRSVDA QIIGEHGDTE LPVWSHANIA GQPLKTLLEQ DATA SEQUENCE RPEGKAQIEQ IFVQTRDAAY DIIQAKGATY YGVAMGLARI TEAIFRNEDA DATA SEQUENCE VLTVSALLEG EYEEEDVYIG VPAVINRNGI RNVVEIPLND EEQSKFAHSA DATA SEQUENCE KTLKDIMAEA EEL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.807 175.800 0.012 0.000 0.967 4 F CA 0.000 58.007 58.000 0.012 0.000 1.383 4 F CB 0.000 39.006 39.000 0.010 0.000 1.145 5 K N 1.145 121.617 120.400 0.120 0.000 2.185 5 K HA 0.662 4.978 4.320 -0.006 0.000 0.271 5 K C 0.814 177.454 176.600 0.067 0.000 1.013 5 K CA -0.037 56.299 56.287 0.082 0.000 0.943 5 K CB 1.132 33.661 32.500 0.048 0.000 0.998 5 K HN 0.558 nan 8.250 nan 0.000 0.468 6 G N 1.551 110.378 108.800 0.046 0.000 2.494 6 G HA2 0.100 4.057 3.960 -0.006 0.000 0.270 6 G HA3 0.100 4.057 3.960 -0.006 0.000 0.270 6 G C -0.645 174.260 174.900 0.010 0.000 1.423 6 G CA -0.567 44.546 45.100 0.022 0.000 1.055 6 G HN 0.667 nan 8.290 nan 0.000 0.536 7 N N 0.271 118.937 118.700 -0.056 0.000 2.408 7 N HA 0.333 5.069 4.740 -0.006 0.000 0.280 7 N C -0.840 174.546 175.510 -0.206 0.000 1.002 7 N CA -0.320 52.648 53.050 -0.137 0.000 0.907 7 N CB 2.118 40.360 38.487 -0.408 0.000 1.161 7 N HN 0.482 nan 8.380 nan 0.000 0.488 8 K N 1.740 122.079 120.400 -0.101 0.000 2.413 8 K HA 0.471 4.787 4.320 -0.006 0.000 0.257 8 K C -1.422 175.172 176.600 -0.010 0.000 0.946 8 K CA -0.556 55.690 56.287 -0.067 0.000 0.823 8 K CB 1.163 33.650 32.500 -0.022 0.000 1.109 8 K HN 0.147 nan 8.250 nan 0.000 0.427 9 V N 4.351 124.242 119.914 -0.039 0.000 2.513 9 V HA 0.382 4.498 4.120 -0.006 0.000 0.299 9 V C -0.601 175.506 176.094 0.022 0.000 1.035 9 V CA -0.894 61.432 62.300 0.043 0.000 0.889 9 V CB 1.811 33.671 31.823 0.061 0.000 0.988 9 V HN 0.537 nan 8.190 nan 0.000 0.440 10 V N 5.838 125.762 119.914 0.016 0.000 2.384 10 V HA 0.400 4.516 4.120 -0.006 0.000 0.287 10 V C -0.317 175.779 176.094 0.003 0.000 1.020 10 V CA -0.570 61.714 62.300 -0.028 0.000 0.850 10 V CB 1.548 33.311 31.823 -0.100 0.000 0.987 10 V HN 0.657 nan 8.190 nan 0.000 0.436 11 L N 7.530 128.771 121.223 0.030 0.000 2.276 11 L HA 0.596 4.932 4.340 -0.006 0.000 0.286 11 L C -0.410 176.449 176.870 -0.019 0.000 1.061 11 L CA 0.347 55.222 54.840 0.058 0.000 0.807 11 L CB 0.799 42.937 42.059 0.130 0.000 1.177 11 L HN 0.534 nan 8.230 nan 0.000 0.429 12 I N 5.656 126.208 120.570 -0.030 0.000 2.354 12 I HA 0.635 4.802 4.170 -0.006 0.000 0.286 12 I C 0.338 176.438 176.117 -0.029 0.000 1.007 12 I CA -0.539 60.723 61.300 -0.063 0.000 1.167 12 I CB 1.201 39.153 38.000 -0.079 0.000 1.320 12 I HN 0.823 nan 8.210 nan 0.000 0.458 13 G N 4.223 113.009 108.800 -0.023 0.000 3.017 13 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.680 13 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.680 13 G C -0.736 174.171 174.900 0.011 0.000 1.179 13 G CA -0.850 44.250 45.100 0.001 0.000 1.142 13 G HN 0.721 nan 8.290 nan 0.000 0.489 14 N N 0.956 119.654 118.700 -0.002 0.000 2.635 14 N HA 0.479 5.216 4.740 -0.006 0.000 0.307 14 N C 1.222 176.719 175.510 -0.021 0.000 1.433 14 N CA 0.869 53.917 53.050 -0.003 0.000 0.973 14 N CB 0.090 38.567 38.487 -0.016 0.000 1.304 14 N HN 0.857 nan 8.380 nan 0.000 0.507 15 G N -0.763 108.024 108.800 -0.022 0.000 2.630 15 G HA2 0.457 4.413 3.960 -0.006 0.000 0.223 15 G HA3 0.457 4.413 3.960 -0.006 0.000 0.223 15 G C 1.025 175.866 174.900 -0.098 0.000 1.434 15 G CA 0.080 45.148 45.100 -0.053 0.000 1.057 15 G HN 0.304 nan 8.290 nan 0.000 0.570 16 A N -1.368 121.354 122.820 -0.165 0.000 1.892 16 A HA -0.055 4.262 4.320 -0.006 0.000 0.218 16 A C 2.528 179.995 177.584 -0.195 0.000 1.188 16 A CA 2.498 54.323 52.037 -0.354 0.000 0.631 16 A CB -0.899 17.825 19.000 -0.459 0.000 0.822 16 A HN 0.471 nan 8.150 nan 0.000 0.447 17 V N -0.435 119.463 119.914 -0.027 0.000 2.323 17 V HA -0.098 4.018 4.120 -0.006 0.000 0.244 17 V C 2.840 178.997 176.094 0.104 0.000 1.041 17 V CA 1.883 64.229 62.300 0.077 0.000 1.025 17 V CB -1.466 30.404 31.823 0.078 0.000 0.656 17 V HN 0.617 nan 8.190 nan 0.000 0.451 18 G N 0.360 109.204 108.800 0.074 0.000 2.421 18 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.216 18 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.216 18 G C 1.887 176.877 174.900 0.150 0.000 1.171 18 G CA 1.436 46.609 45.100 0.122 0.000 0.775 18 G HN 0.631 nan 8.290 nan 0.000 0.543 19 S N 0.190 115.929 115.700 0.065 0.000 2.406 19 S HA -0.012 4.455 4.470 -0.006 0.000 0.228 19 S C 2.390 177.066 174.600 0.125 0.000 1.020 19 S CA 1.609 59.842 58.200 0.055 0.000 0.965 19 S CB -0.234 62.951 63.200 -0.025 0.000 0.798 19 S HN 0.197 nan 8.310 nan 0.000 0.488 20 S N 0.739 116.529 115.700 0.150 0.000 2.368 20 S HA 0.004 4.470 4.470 -0.006 0.000 0.224 20 S C 1.489 176.282 174.600 0.322 0.000 1.029 20 S CA 1.046 59.414 58.200 0.281 0.000 0.988 20 S CB -0.626 62.746 63.200 0.287 0.000 0.838 20 S HN 0.701 nan 8.310 nan 0.000 0.462 21 Y N 2.639 123.030 120.300 0.151 0.000 2.181 21 Y HA -0.135 4.412 4.550 -0.006 0.000 0.288 21 Y C 2.354 178.322 175.900 0.113 0.000 1.146 21 Y CA 0.961 59.134 58.100 0.122 0.000 1.164 21 Y CB -0.900 37.614 38.460 0.090 0.000 0.982 21 Y HN 0.197 nan 8.280 nan 0.000 0.515 22 A N -0.015 122.814 122.820 0.015 0.000 1.908 22 A HA -0.225 4.091 4.320 -0.006 0.000 0.218 22 A C 2.184 179.773 177.584 0.008 0.000 1.181 22 A CA 1.704 53.688 52.037 -0.088 0.000 0.627 22 A CB -1.547 17.468 19.000 0.025 0.000 0.818 22 A HN 0.591 nan 8.150 nan 0.000 0.445 23 F N 0.793 120.715 119.950 -0.045 0.000 2.186 23 F HA -0.086 4.437 4.527 -0.007 0.000 0.299 23 F C 2.693 178.477 175.800 -0.026 0.000 1.090 23 F CA 1.253 59.245 58.000 -0.013 0.000 1.307 23 F CB -0.695 38.335 39.000 0.050 0.000 1.019 23 F HN 0.238 nan 8.300 nan 0.000 0.489 24 S N 0.215 115.884 115.700 -0.052 0.000 2.370 24 S HA -0.167 4.300 4.470 -0.006 0.000 0.226 24 S C 2.218 176.690 174.600 -0.214 0.000 1.033 24 S CA 1.508 59.616 58.200 -0.153 0.000 1.011 24 S CB -0.467 62.729 63.200 -0.007 0.000 0.852 24 S HN 0.430 nan 8.310 nan 0.000 0.457 25 L N 0.850 121.906 121.223 -0.278 0.000 2.141 25 L HA -0.046 4.291 4.340 -0.006 0.000 0.209 25 L C 2.363 179.126 176.870 -0.177 0.000 1.094 25 L CA 0.765 55.447 54.840 -0.263 0.000 0.763 25 L CB -0.560 41.276 42.059 -0.372 0.000 0.908 25 L HN 0.232 nan 8.230 nan 0.000 0.437 26 V N -0.033 119.792 119.914 -0.148 0.000 2.427 26 V HA -0.242 3.874 4.120 -0.006 0.000 0.248 26 V C 2.181 178.188 176.094 -0.145 0.000 1.051 26 V CA 1.626 63.870 62.300 -0.094 0.000 1.048 26 V CB -0.603 31.237 31.823 0.029 0.000 0.666 26 V HN 0.512 nan 8.190 nan 0.000 0.456 27 N N -0.129 118.408 118.700 -0.271 0.000 2.216 27 N HA -0.142 4.595 4.740 -0.006 0.000 0.183 27 N C 1.819 177.243 175.510 -0.143 0.000 1.017 27 N CA 1.224 54.123 53.050 -0.252 0.000 0.861 27 N CB -0.014 38.251 38.487 -0.370 0.000 0.986 27 N HN 0.604 nan 8.380 nan 0.000 0.428 28 Q N 0.003 119.724 119.800 -0.131 0.000 2.402 28 Q HA 0.171 4.508 4.340 -0.006 0.000 0.206 28 Q C 0.029 175.991 176.000 -0.063 0.000 0.919 28 Q CA -0.023 55.731 55.803 -0.081 0.000 0.923 28 Q CB 0.563 29.262 28.738 -0.064 0.000 1.048 28 Q HN 0.039 nan 8.270 nan 0.000 0.515 29 S N 0.374 116.028 115.700 -0.078 0.000 3.682 29 S HA -0.176 4.290 4.470 -0.006 0.000 0.354 29 S C 0.855 175.415 174.600 -0.066 0.000 1.034 29 S CA 0.171 58.330 58.200 -0.069 0.000 1.084 29 S CB -1.572 61.600 63.200 -0.046 0.000 0.903 29 S HN 0.398 nan 8.310 nan 0.000 0.470 30 I N -0.148 120.377 120.570 -0.075 0.000 2.252 30 I HA -0.099 4.067 4.170 -0.006 0.000 0.245 30 I C 1.245 177.278 176.117 -0.139 0.000 1.102 30 I CA 1.368 62.635 61.300 -0.054 0.000 1.385 30 I CB -0.062 37.931 38.000 -0.011 0.000 1.064 30 I HN 0.483 nan 8.210 nan 0.000 0.414 31 V N -2.207 117.577 119.914 -0.218 0.000 3.074 31 V HA 0.342 4.459 4.120 -0.006 0.000 0.314 31 V C 0.131 176.106 176.094 -0.199 0.000 1.117 31 V CA -0.702 61.403 62.300 -0.325 0.000 1.014 31 V CB 1.777 33.290 31.823 -0.516 0.000 1.057 31 V HN 0.262 nan 8.190 nan 0.000 0.438 32 D N -0.340 119.955 120.400 -0.176 0.000 2.360 32 D HA 0.115 4.752 4.640 -0.006 0.000 0.210 32 D C 0.279 176.522 176.300 -0.095 0.000 1.047 32 D CA 0.242 54.177 54.000 -0.107 0.000 0.854 32 D CB 1.267 42.023 40.800 -0.074 0.000 0.936 32 D HN 0.803 nan 8.370 nan 0.000 0.514 33 E N 0.292 120.421 120.200 -0.118 0.000 2.278 33 E HA 0.410 4.756 4.350 -0.006 0.000 0.272 33 E C -2.128 174.417 176.600 -0.092 0.000 0.890 33 E CA -0.872 55.476 56.400 -0.087 0.000 0.770 33 E CB 2.056 31.716 29.700 -0.066 0.000 1.212 33 E HN 0.018 nan 8.360 nan 0.000 0.415 34 L N 5.134 126.314 121.223 -0.072 0.000 2.381 34 L HA 0.553 4.889 4.340 -0.006 0.000 0.274 34 L C -1.871 174.974 176.870 -0.043 0.000 0.988 34 L CA -0.661 54.143 54.840 -0.059 0.000 0.824 34 L CB 1.790 43.806 42.059 -0.072 0.000 1.263 34 L HN 0.384 nan 8.230 nan 0.000 0.410 35 V N 6.196 126.089 119.914 -0.034 0.000 2.555 35 V HA 0.567 4.684 4.120 -0.006 0.000 0.302 35 V C -0.113 175.956 176.094 -0.043 0.000 1.038 35 V CA -0.473 61.803 62.300 -0.040 0.000 0.887 35 V CB 1.852 33.649 31.823 -0.044 0.000 0.991 35 V HN 0.619 nan 8.190 nan 0.000 0.434 36 I N 5.387 125.926 120.570 -0.052 0.000 2.436 36 I HA 0.550 4.716 4.170 -0.006 0.000 0.289 36 I C -0.848 175.216 176.117 -0.087 0.000 1.010 36 I CA -0.412 60.856 61.300 -0.053 0.000 1.098 36 I CB 1.949 39.928 38.000 -0.035 0.000 1.266 36 I HN 0.409 nan 8.210 nan 0.000 0.434 37 I N 5.284 125.784 120.570 -0.117 0.000 2.465 37 I HA 0.482 4.648 4.170 -0.006 0.000 0.291 37 I C -0.864 175.178 176.117 -0.125 0.000 1.014 37 I CA -0.359 60.836 61.300 -0.174 0.000 1.093 37 I CB 2.053 39.849 38.000 -0.340 0.000 1.267 37 I HN 0.549 nan 8.210 nan 0.000 0.431 38 D N 4.460 124.801 120.400 -0.098 0.000 2.654 38 D HA 0.299 4.935 4.640 -0.006 0.000 0.231 38 D C 0.457 176.734 176.300 -0.039 0.000 1.239 38 D CA -0.512 53.454 54.000 -0.056 0.000 0.790 38 D CB 2.391 43.168 40.800 -0.038 0.000 1.480 38 D HN 0.355 nan 8.370 nan 0.000 0.442 39 L N 0.440 121.655 121.223 -0.012 0.000 2.083 39 L HA -0.096 4.240 4.340 -0.006 0.000 0.209 39 L C 1.133 177.999 176.870 -0.007 0.000 1.083 39 L CA 0.984 55.825 54.840 0.002 0.000 0.752 39 L CB -0.168 41.900 42.059 0.015 0.000 0.899 39 L HN 0.330 nan 8.230 nan 0.000 0.433 40 D N 0.376 120.769 120.400 -0.012 0.000 2.508 40 D HA -0.012 4.624 4.640 -0.006 0.000 0.224 40 D C 1.445 177.732 176.300 -0.022 0.000 1.171 40 D CA 0.198 54.189 54.000 -0.015 0.000 1.006 40 D CB 0.746 41.536 40.800 -0.016 0.000 1.073 40 D HN 0.176 nan 8.370 nan 0.000 0.513 41 T N 0.115 114.657 114.554 -0.020 0.000 2.915 41 T HA -0.121 4.225 4.350 -0.006 0.000 0.269 41 T C 1.392 176.077 174.700 -0.025 0.000 1.071 41 T CA 0.656 62.741 62.100 -0.025 0.000 1.132 41 T CB 0.115 68.971 68.868 -0.020 0.000 0.878 41 T HN 0.184 nan 8.240 nan 0.000 0.479 42 E N 1.471 121.658 120.200 -0.021 0.000 2.072 42 E HA -0.044 4.302 4.350 -0.006 0.000 0.190 42 E C 2.167 178.750 176.600 -0.028 0.000 0.982 42 E CA 1.171 57.558 56.400 -0.022 0.000 0.803 42 E CB -0.261 29.428 29.700 -0.017 0.000 0.755 42 E HN 0.574 nan 8.360 nan 0.000 0.453 43 K N 1.055 121.436 120.400 -0.030 0.000 2.097 43 K HA -0.102 4.215 4.320 -0.006 0.000 0.206 43 K C 2.014 178.589 176.600 -0.043 0.000 1.049 43 K CA 1.009 57.273 56.287 -0.038 0.000 0.933 43 K CB -0.273 32.205 32.500 -0.038 0.000 0.717 43 K HN -0.087 nan 8.250 nan 0.000 0.442 44 V N 0.887 120.777 119.914 -0.040 0.000 2.261 44 V HA -0.220 3.896 4.120 -0.006 0.000 0.246 44 V C 2.567 178.632 176.094 -0.048 0.000 1.047 44 V CA 2.218 64.492 62.300 -0.044 0.000 1.015 44 V CB -0.592 31.204 31.823 -0.045 0.000 0.642 44 V HN 0.413 nan 8.190 nan 0.000 0.446 45 R N 0.259 120.734 120.500 -0.042 0.000 2.096 45 R HA -0.173 4.163 4.340 -0.006 0.000 0.240 45 R C 2.331 178.599 176.300 -0.053 0.000 1.139 45 R CA 1.994 58.069 56.100 -0.042 0.000 0.952 45 R CB -0.827 29.454 30.300 -0.031 0.000 0.854 45 R HN 0.554 nan 8.270 nan 0.000 0.436 46 G N 0.048 108.818 108.800 -0.050 0.000 2.404 46 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.215 46 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.215 46 G C 0.989 175.840 174.900 -0.082 0.000 1.174 46 G CA 0.941 46.007 45.100 -0.057 0.000 0.780 46 G HN 0.309 nan 8.290 nan 0.000 0.537 47 D N 0.028 120.381 120.400 -0.077 0.000 2.144 47 D HA -0.053 4.583 4.640 -0.006 0.000 0.200 47 D C 2.792 179.032 176.300 -0.101 0.000 0.978 47 D CA 0.434 54.381 54.000 -0.088 0.000 0.833 47 D CB -0.190 40.569 40.800 -0.068 0.000 0.961 47 D HN 0.150 nan 8.370 nan 0.000 0.470 48 V N 0.955 120.814 119.914 -0.091 0.000 2.343 48 V HA -0.251 3.865 4.120 -0.006 0.000 0.247 48 V C 2.524 178.521 176.094 -0.162 0.000 1.051 48 V CA 1.297 63.539 62.300 -0.096 0.000 1.036 48 V CB -0.333 31.447 31.823 -0.072 0.000 0.654 48 V HN 0.224 nan 8.190 nan 0.000 0.451 49 M N -0.523 118.958 119.600 -0.198 0.000 2.067 49 M HA -0.184 4.293 4.480 -0.006 0.000 0.260 49 M C 2.155 178.029 176.300 -0.711 0.000 1.069 49 M CA 2.200 57.271 55.300 -0.381 0.000 1.117 49 M CB -0.630 31.836 32.600 -0.223 0.000 1.334 49 M HN 0.312 nan 8.290 nan 0.000 0.407 50 D N 0.651 120.823 120.400 -0.381 0.000 2.104 50 D HA -0.124 4.512 4.640 -0.006 0.000 0.194 50 D C 1.959 178.138 176.300 -0.202 0.000 0.994 50 D CA 1.346 55.187 54.000 -0.264 0.000 0.830 50 D CB -0.121 40.592 40.800 -0.146 0.000 0.959 50 D HN 0.256 nan 8.370 nan 0.000 0.452 51 L N 0.179 121.309 121.223 -0.154 0.000 2.017 51 L HA -0.145 4.191 4.340 -0.006 0.000 0.208 51 L C 2.597 179.443 176.870 -0.039 0.000 1.073 51 L CA 1.143 55.958 54.840 -0.042 0.000 0.745 51 L CB -0.346 41.703 42.059 -0.017 0.000 0.894 51 L HN -0.009 nan 8.230 nan 0.000 0.432 52 K N -0.571 119.750 120.400 -0.131 0.000 2.152 52 K HA -0.193 4.124 4.320 -0.006 0.000 0.206 52 K C 1.878 178.506 176.600 0.047 0.000 1.048 52 K CA 1.523 57.774 56.287 -0.061 0.000 0.933 52 K CB -0.310 32.145 32.500 -0.076 0.000 0.721 52 K HN 0.563 nan 8.250 nan 0.000 0.447 53 H N -0.688 118.381 119.070 -0.002 0.000 2.524 53 H HA 0.020 4.572 4.556 -0.006 0.000 0.282 53 H C 1.871 177.210 175.328 0.017 0.000 1.016 53 H CA 0.290 56.334 56.048 -0.007 0.000 1.270 53 H CB 0.185 29.950 29.762 0.003 0.000 1.394 53 H HN 0.234 nan 8.280 nan 0.000 0.568 54 A N 0.756 123.674 122.820 0.163 0.000 2.072 54 A HA -0.102 4.214 4.320 -0.006 0.000 0.216 54 A C 2.437 180.089 177.584 0.113 0.000 1.156 54 A CA 1.119 53.278 52.037 0.203 0.000 0.701 54 A CB -0.594 18.590 19.000 0.307 0.000 0.816 54 A HN 0.493 nan 8.150 nan 0.000 0.458 55 T N -2.120 112.462 114.554 0.046 0.000 2.962 55 T HA -0.019 4.327 4.350 -0.006 0.000 0.270 55 T C -0.508 174.153 174.700 -0.065 0.000 1.088 55 T CA 1.166 63.267 62.100 0.001 0.000 1.127 55 T CB -1.234 67.628 68.868 -0.009 0.000 0.883 55 T HN 0.321 nan 8.240 nan 0.000 0.493 56 P HA 0.015 nan 4.420 nan 0.000 0.226 56 P C 0.220 177.330 177.300 -0.317 0.000 1.153 56 P CA 0.738 63.658 63.100 -0.301 0.000 0.777 56 P CB -0.198 31.208 31.700 -0.490 0.000 0.794 57 Y N -1.741 118.574 120.300 0.024 0.000 2.458 57 Y HA 0.235 4.781 4.550 -0.006 0.000 0.256 57 Y C 1.067 176.966 175.900 -0.002 0.000 1.159 57 Y CA -0.554 57.554 58.100 0.014 0.000 1.261 57 Y CB -0.806 37.667 38.460 0.023 0.000 1.119 57 Y HN -0.232 nan 8.280 nan 0.000 0.524 58 S N 2.450 118.207 115.700 0.095 0.000 2.560 58 S HA 0.000 4.467 4.470 -0.006 0.000 0.284 58 S C -1.263 173.354 174.600 0.027 0.000 1.327 58 S CA -0.767 57.455 58.200 0.037 0.000 1.055 58 S CB 0.785 63.985 63.200 -0.001 0.000 0.868 58 S HN 0.129 nan 8.310 nan 0.000 0.506 59 P HA -0.068 nan 4.420 nan 0.000 0.216 59 P C 0.674 177.975 177.300 0.003 0.000 1.153 59 P CA 1.310 64.415 63.100 0.007 0.000 0.858 59 P CB -0.026 31.670 31.700 -0.006 0.000 0.789 60 T N -6.669 107.880 114.554 -0.009 0.000 2.865 60 T HA 0.390 4.736 4.350 -0.006 0.000 0.294 60 T C -0.425 174.262 174.700 -0.022 0.000 1.119 60 T CA -0.836 61.256 62.100 -0.013 0.000 1.007 60 T CB 0.691 69.551 68.868 -0.014 0.000 1.225 60 T HN -0.315 nan 8.240 nan 0.000 0.515 61 T N 1.719 116.259 114.554 -0.024 0.000 2.905 61 T HA 0.401 4.748 4.350 -0.006 0.000 0.299 61 T C -0.159 174.517 174.700 -0.041 0.000 1.024 61 T CA -0.111 61.972 62.100 -0.030 0.000 1.151 61 T CB -0.145 68.708 68.868 -0.026 0.000 0.987 61 T HN 0.614 nan 8.240 nan 0.000 0.535 62 V N 5.280 125.170 119.914 -0.041 0.000 2.577 62 V HA 0.425 4.542 4.120 -0.006 0.000 0.303 62 V C 0.037 176.106 176.094 -0.043 0.000 1.042 62 V CA -0.995 61.274 62.300 -0.052 0.000 0.872 62 V CB 1.919 33.707 31.823 -0.059 0.000 0.998 62 V HN 0.744 nan 8.190 nan 0.000 0.423 63 R N 3.115 123.587 120.500 -0.046 0.000 2.255 63 R HA 0.746 5.082 4.340 -0.006 0.000 0.326 63 R C -1.124 175.151 176.300 -0.041 0.000 0.986 63 R CA -0.535 55.542 56.100 -0.037 0.000 0.847 63 R CB 2.041 32.322 30.300 -0.032 0.000 1.111 63 R HN 0.522 nan 8.270 nan 0.000 0.452 64 V N 4.292 124.184 119.914 -0.037 0.000 2.513 64 V HA 0.477 4.594 4.120 -0.006 0.000 0.299 64 V C -0.149 175.922 176.094 -0.039 0.000 1.035 64 V CA -0.674 61.602 62.300 -0.041 0.000 0.889 64 V CB 1.510 33.307 31.823 -0.042 0.000 0.988 64 V HN 0.784 nan 8.190 nan 0.000 0.440 65 K N 2.894 123.271 120.400 -0.038 0.000 2.556 65 K HA 0.857 5.173 4.320 -0.006 0.000 0.274 65 K C -0.939 175.637 176.600 -0.040 0.000 0.966 65 K CA -0.791 55.474 56.287 -0.036 0.000 0.865 65 K CB 2.478 34.962 32.500 -0.026 0.000 1.444 65 K HN 0.668 nan 8.250 nan 0.000 0.433 66 A N 0.796 123.592 122.820 -0.039 0.000 2.354 66 A HA 0.663 4.980 4.320 -0.006 0.000 0.269 66 A C 0.178 177.734 177.584 -0.046 0.000 1.109 66 A CA 0.373 52.383 52.037 -0.045 0.000 0.800 66 A CB 0.484 19.459 19.000 -0.041 0.000 1.045 66 A HN 0.872 nan 8.150 nan 0.000 0.489 67 G N 0.550 109.311 108.800 -0.065 0.000 2.949 67 G HA2 0.701 4.657 3.960 -0.006 0.000 0.285 67 G HA3 0.701 4.657 3.960 -0.006 0.000 0.285 67 G C -0.842 173.996 174.900 -0.103 0.000 1.395 67 G CA -0.338 44.721 45.100 -0.069 0.000 0.901 67 G HN 0.932 nan 8.290 nan 0.000 0.519 68 E N -1.845 118.297 120.200 -0.098 0.000 2.450 68 E HA 0.354 4.701 4.350 -0.006 0.000 0.272 68 E C -0.195 176.326 176.600 -0.131 0.000 0.967 68 E CA -0.969 55.348 56.400 -0.139 0.000 0.818 68 E CB 1.046 30.730 29.700 -0.027 0.000 1.401 68 E HN 0.312 nan 8.360 nan 0.000 0.450 69 Y N 0.997 121.299 120.300 0.004 0.000 2.193 69 Y HA -0.255 4.291 4.550 -0.007 0.000 0.285 69 Y C 2.878 178.802 175.900 0.039 0.000 1.166 69 Y CA 2.289 60.393 58.100 0.007 0.000 1.181 69 Y CB -0.356 38.105 38.460 0.003 0.000 0.976 69 Y HN 0.634 nan 8.280 nan 0.000 0.520 70 S N -0.599 115.210 115.700 0.182 0.000 2.419 70 S HA -0.207 4.260 4.470 -0.006 0.000 0.235 70 S C 1.488 176.219 174.600 0.218 0.000 1.019 70 S CA 1.508 59.803 58.200 0.158 0.000 0.982 70 S CB -0.431 62.824 63.200 0.092 0.000 0.789 70 S HN 0.425 nan 8.310 nan 0.000 0.490 71 D N 0.788 121.277 120.400 0.148 0.000 2.350 71 D HA 0.021 4.657 4.640 -0.006 0.000 0.216 71 D C 1.328 177.684 176.300 0.094 0.000 0.968 71 D CA 0.612 54.694 54.000 0.138 0.000 0.894 71 D CB -0.440 40.382 40.800 0.036 0.000 0.909 71 D HN 0.505 nan 8.370 nan 0.000 0.520 72 C N 1.238 120.605 119.300 0.112 0.000 2.539 72 C HA -0.033 4.423 4.460 -0.006 0.000 0.268 72 C C 2.498 177.594 174.990 0.178 0.000 1.395 72 C CA -0.335 58.727 59.018 0.074 0.000 1.757 72 C CB -1.280 26.466 27.740 0.010 0.000 1.851 72 C HN 0.506 nan 8.230 nan 0.000 0.545 73 H N 2.277 121.434 119.070 0.146 0.000 2.353 73 H HA -0.157 4.395 4.556 -0.006 0.000 0.298 73 H C 0.873 176.280 175.328 0.132 0.000 1.103 73 H CA 2.209 58.342 56.048 0.141 0.000 1.293 73 H CB -0.583 29.231 29.762 0.088 0.000 1.372 73 H HN 0.534 nan 8.280 nan 0.000 0.501 74 D N 0.500 120.531 120.400 -0.613 0.000 2.501 74 D HA 0.358 4.995 4.640 -0.006 0.000 0.224 74 D C 0.411 176.636 176.300 -0.125 0.000 1.202 74 D CA -0.079 53.713 54.000 -0.346 0.000 0.829 74 D CB -0.246 40.287 40.800 -0.446 0.000 1.023 74 D HN 0.533 nan 8.370 nan 0.000 0.499 75 A N 0.467 123.297 122.820 0.016 0.000 2.445 75 A HA 0.204 4.521 4.320 -0.006 0.000 0.242 75 A C 0.843 178.569 177.584 0.237 0.000 1.075 75 A CA -0.189 51.928 52.037 0.132 0.000 0.777 75 A CB 0.552 19.631 19.000 0.131 0.000 1.013 75 A HN 0.063 nan 8.150 nan 0.000 0.493 76 D N -0.109 120.427 120.400 0.227 0.000 2.277 76 D HA 0.117 4.753 4.640 -0.006 0.000 0.209 76 D C -0.157 176.325 176.300 0.303 0.000 0.970 76 D CA 0.954 55.102 54.000 0.247 0.000 0.874 76 D CB 0.253 41.291 40.800 0.398 0.000 0.982 76 D HN 0.327 nan 8.370 nan 0.000 0.504 77 L N 0.731 122.167 121.223 0.354 0.000 2.455 77 L HA 0.353 4.690 4.340 -0.006 0.000 0.264 77 L C -1.510 175.425 176.870 0.109 0.000 0.968 77 L CA -0.727 54.279 54.840 0.275 0.000 0.827 77 L CB 2.521 44.806 42.059 0.375 0.000 1.317 77 L HN -0.360 nan 8.230 nan 0.000 0.407 78 V N 5.422 125.293 119.914 -0.071 0.000 2.384 78 V HA 0.540 4.656 4.120 -0.006 0.000 0.287 78 V C -0.561 175.548 176.094 0.024 0.000 1.020 78 V CA -0.633 61.551 62.300 -0.193 0.000 0.850 78 V CB 1.821 33.246 31.823 -0.662 0.000 0.987 78 V HN 0.516 nan 8.190 nan 0.000 0.436 79 V N 6.851 126.789 119.914 0.040 0.000 2.370 79 V HA 0.497 4.613 4.120 -0.006 0.000 0.283 79 V C -0.114 175.988 176.094 0.013 0.000 1.023 79 V CA -0.390 61.922 62.300 0.020 0.000 0.857 79 V CB 1.579 33.350 31.823 -0.086 0.000 0.985 79 V HN 0.674 nan 8.190 nan 0.000 0.443 80 I N 4.423 125.018 120.570 0.043 0.000 2.328 80 I HA 0.324 4.490 4.170 -0.006 0.000 0.287 80 I C 0.117 176.278 176.117 0.074 0.000 1.012 80 I CA -0.090 61.226 61.300 0.026 0.000 1.195 80 I CB 1.212 39.171 38.000 -0.069 0.000 1.350 80 I HN 0.616 nan 8.210 nan 0.000 0.464 81 C N 5.167 124.496 119.300 0.047 0.000 2.976 81 C HA 0.529 4.986 4.460 -0.006 0.000 0.274 81 C C 1.125 176.162 174.990 0.079 0.000 1.487 81 C CA -0.527 58.529 59.018 0.063 0.000 1.789 81 C CB -0.935 26.824 27.740 0.031 0.000 2.771 81 C HN 0.781 nan 8.230 nan 0.000 0.551 82 A N 0.829 123.703 122.820 0.090 0.000 2.304 82 A HA 0.839 5.155 4.320 -0.006 0.000 0.301 82 A C 0.488 178.168 177.584 0.160 0.000 1.132 82 A CA 0.770 52.858 52.037 0.085 0.000 0.819 82 A CB 0.159 19.178 19.000 0.032 0.000 1.094 82 A HN 1.262 nan 8.150 nan 0.000 0.492 83 G N -0.903 107.967 108.800 0.116 0.000 2.343 83 G HA2 0.541 4.498 3.960 -0.006 0.000 0.465 83 G HA3 0.541 4.498 3.960 -0.006 0.000 0.465 83 G C -0.212 174.737 174.900 0.082 0.000 1.282 83 G CA -0.139 45.037 45.100 0.126 0.000 0.996 83 G HN 2.065 nan 8.290 nan 0.000 0.521 84 A N -0.172 122.690 122.820 0.070 0.000 2.388 84 A HA 0.758 5.074 4.320 -0.006 0.000 0.257 84 A C 0.909 178.521 177.584 0.046 0.000 1.095 84 A CA 0.877 52.943 52.037 0.049 0.000 0.791 84 A CB 0.162 19.186 19.000 0.041 0.000 1.029 84 A HN 1.385 nan 8.150 nan 0.000 0.489 85 R N 1.394 121.919 120.500 0.042 0.000 2.705 85 R HA 0.560 4.897 4.340 -0.006 0.000 0.246 85 R C -0.077 176.248 176.300 0.041 0.000 1.142 85 R CA -0.895 55.231 56.100 0.044 0.000 1.114 85 R CB 0.447 30.776 30.300 0.047 0.000 1.256 85 R HN 0.786 nan 8.270 nan 0.000 0.536 86 Q N 1.051 120.880 119.800 0.047 0.000 2.227 86 Q HA 0.308 4.644 4.340 -0.006 0.000 0.245 86 Q C -1.041 174.991 176.000 0.054 0.000 0.926 86 Q CA -0.774 55.061 55.803 0.052 0.000 0.895 86 Q CB 1.414 30.195 28.738 0.071 0.000 1.230 86 Q HN 0.473 nan 8.270 nan 0.000 0.450 87 K N 1.602 122.030 120.400 0.046 0.000 2.090 87 K HA 0.431 4.747 4.320 -0.006 0.000 0.249 87 K C -2.430 174.199 176.600 0.048 0.000 0.995 87 K CA -1.996 54.315 56.287 0.041 0.000 0.914 87 K CB 0.204 32.719 32.500 0.025 0.000 1.057 87 K HN 0.461 nan 8.250 nan 0.000 0.462 88 P HA -0.129 nan 4.420 nan 0.000 0.263 88 P C 0.630 177.932 177.300 0.004 0.000 1.175 88 P CA 1.240 64.360 63.100 0.034 0.000 0.761 88 P CB 0.332 32.046 31.700 0.023 0.000 0.794 89 G N 1.718 110.499 108.800 -0.033 0.000 2.268 89 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.240 89 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.240 89 G C -0.016 174.835 174.900 -0.081 0.000 1.010 89 G CA -0.185 44.868 45.100 -0.079 0.000 0.618 89 G HN 0.587 nan 8.290 nan 0.000 0.516 90 E N 1.314 121.502 120.200 -0.019 0.000 2.283 90 E HA 0.517 4.863 4.350 -0.006 0.000 0.271 90 E C 0.706 177.342 176.600 0.060 0.000 1.031 90 E CA 0.025 56.428 56.400 0.006 0.000 0.868 90 E CB 1.185 30.902 29.700 0.028 0.000 1.094 90 E HN 0.423 nan 8.360 nan 0.000 0.401 91 T N -1.096 113.489 114.554 0.051 0.000 2.862 91 T HA 0.254 4.601 4.350 -0.006 0.000 0.276 91 T C 0.926 175.672 174.700 0.076 0.000 0.974 91 T CA -0.653 61.514 62.100 0.113 0.000 0.966 91 T CB 1.163 70.066 68.868 0.058 0.000 1.072 91 T HN 0.418 nan 8.240 nan 0.000 0.538 92 R N -0.399 120.133 120.500 0.054 0.000 2.115 92 R HA 0.081 4.417 4.340 -0.006 0.000 0.226 92 R C 2.049 178.349 176.300 -0.001 0.000 1.100 92 R CA 0.426 56.535 56.100 0.015 0.000 0.980 92 R CB -0.582 29.709 30.300 -0.016 0.000 0.875 92 R HN 0.344 nan 8.270 nan 0.000 0.445 93 L N 1.473 122.692 121.223 -0.007 0.000 2.191 93 L HA -0.163 4.174 4.340 -0.006 0.000 0.212 93 L C 1.359 178.220 176.870 -0.016 0.000 1.103 93 L CA 1.677 56.505 54.840 -0.021 0.000 0.769 93 L CB -0.655 41.388 42.059 -0.027 0.000 0.908 93 L HN 0.103 nan 8.230 nan 0.000 0.438 94 D N -0.654 119.744 120.400 -0.004 0.000 2.265 94 D HA -0.148 4.489 4.640 -0.006 0.000 0.208 94 D C 2.079 178.378 176.300 -0.001 0.000 0.977 94 D CA 0.971 54.970 54.000 -0.002 0.000 0.871 94 D CB 0.073 40.876 40.800 0.005 0.000 0.925 94 D HN 0.338 nan 8.370 nan 0.000 0.485 95 L N 0.001 121.222 121.223 -0.003 0.000 2.558 95 L HA 0.004 4.340 4.340 -0.006 0.000 0.225 95 L C 2.182 179.044 176.870 -0.014 0.000 1.128 95 L CA -0.090 54.749 54.840 -0.002 0.000 0.868 95 L CB 0.084 42.144 42.059 0.001 0.000 1.006 95 L HN -0.125 nan 8.230 nan 0.000 0.454 96 V N -1.054 118.846 119.914 -0.024 0.000 2.252 96 V HA -0.304 3.813 4.120 -0.006 0.000 0.249 96 V C 2.496 178.581 176.094 -0.016 0.000 1.056 96 V CA 2.285 64.564 62.300 -0.036 0.000 1.022 96 V CB -0.998 30.801 31.823 -0.039 0.000 0.641 96 V HN 0.425 nan 8.190 nan 0.000 0.445 97 S N -0.455 115.245 115.700 -0.000 0.000 2.368 97 S HA -0.220 4.246 4.470 -0.006 0.000 0.224 97 S C 2.019 176.636 174.600 0.028 0.000 1.029 97 S CA 1.832 60.042 58.200 0.016 0.000 0.988 97 S CB -0.336 62.872 63.200 0.013 0.000 0.838 97 S HN 0.619 nan 8.310 nan 0.000 0.462 98 K N 1.392 121.807 120.400 0.025 0.000 2.026 98 K HA -0.026 4.290 4.320 -0.006 0.000 0.208 98 K C 1.714 178.350 176.600 0.059 0.000 1.048 98 K CA 1.518 57.827 56.287 0.037 0.000 0.929 98 K CB -0.170 32.349 32.500 0.032 0.000 0.713 98 K HN 0.362 nan 8.250 nan 0.000 0.439 99 N N -0.087 118.638 118.700 0.042 0.000 2.354 99 N HA -0.021 4.715 4.740 -0.006 0.000 0.179 99 N C 1.610 177.169 175.510 0.082 0.000 1.021 99 N CA 0.267 53.353 53.050 0.061 0.000 0.887 99 N CB 0.132 38.603 38.487 -0.026 0.000 0.974 99 N HN 0.087 nan 8.380 nan 0.000 0.437 100 L N 1.174 122.429 121.223 0.053 0.000 2.093 100 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 100 L C 2.469 179.475 176.870 0.227 0.000 1.085 100 L CA 1.118 56.048 54.840 0.150 0.000 0.755 100 L CB -0.235 41.899 42.059 0.126 0.000 0.904 100 L HN 0.170 nan 8.230 nan 0.000 0.435 101 K N 0.984 121.464 120.400 0.134 0.000 2.057 101 K HA -0.172 4.144 4.320 -0.006 0.000 0.207 101 K C 1.973 178.635 176.600 0.103 0.000 1.049 101 K CA 1.469 57.808 56.287 0.086 0.000 0.931 101 K CB -0.159 32.372 32.500 0.051 0.000 0.714 101 K HN 0.165 nan 8.250 nan 0.000 0.440 102 I N 0.179 120.843 120.570 0.158 0.000 2.179 102 I HA -0.240 3.927 4.170 -0.006 0.000 0.242 102 I C 1.855 178.098 176.117 0.211 0.000 1.088 102 I CA 1.110 62.513 61.300 0.171 0.000 1.357 102 I CB -0.262 37.861 38.000 0.205 0.000 1.051 102 I HN 0.113 nan 8.210 nan 0.000 0.409 103 F N 1.136 121.134 119.950 0.080 0.000 2.216 103 F HA -0.181 4.344 4.527 -0.005 0.000 0.300 103 F C 2.488 178.355 175.800 0.112 0.000 1.085 103 F CA 1.333 59.407 58.000 0.122 0.000 1.326 103 F CB -0.584 38.517 39.000 0.169 0.000 1.027 103 F HN -0.062 nan 8.300 nan 0.000 0.497 104 K N -0.457 120.028 120.400 0.142 0.000 2.103 104 K HA -0.188 4.128 4.320 -0.006 0.000 0.207 104 K C 2.549 179.019 176.600 -0.217 0.000 1.048 104 K CA 1.459 57.532 56.287 -0.357 0.000 0.930 104 K CB -0.277 31.924 32.500 -0.497 0.000 0.716 104 K HN 0.190 nan 8.250 nan 0.000 0.444 105 S N 0.435 116.066 115.700 -0.115 0.000 2.345 105 S HA -0.063 4.404 4.470 -0.006 0.000 0.219 105 S C 1.928 176.427 174.600 -0.169 0.000 1.031 105 S CA 0.954 59.076 58.200 -0.129 0.000 0.984 105 S CB -0.204 62.950 63.200 -0.076 0.000 0.874 105 S HN 0.298 nan 8.310 nan 0.000 0.451 106 I N 1.377 121.867 120.570 -0.134 0.000 2.142 106 I HA -0.133 4.033 4.170 -0.006 0.000 0.240 106 I C 2.346 178.377 176.117 -0.144 0.000 1.078 106 I CA 1.189 62.403 61.300 -0.143 0.000 1.343 106 I CB -0.520 37.370 38.000 -0.183 0.000 1.046 106 I HN 0.208 nan 8.210 nan 0.000 0.405 107 V N 1.145 120.982 119.914 -0.129 0.000 2.407 107 V HA -0.208 3.908 4.120 -0.006 0.000 0.248 107 V C 2.570 178.653 176.094 -0.018 0.000 1.055 107 V CA 2.098 64.361 62.300 -0.061 0.000 1.049 107 V CB -1.418 30.381 31.823 -0.041 0.000 0.662 107 V HN 0.592 nan 8.190 nan 0.000 0.455 108 G N -0.437 108.304 108.800 -0.097 0.000 2.402 108 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.216 108 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.216 108 G C 1.475 176.294 174.900 -0.136 0.000 1.162 108 G CA 0.536 45.573 45.100 -0.106 0.000 0.777 108 G HN 0.488 nan 8.290 nan 0.000 0.539 109 E N 0.429 120.453 120.200 -0.292 0.000 2.106 109 E HA -0.064 4.283 4.350 -0.006 0.000 0.192 109 E C 2.841 179.290 176.600 -0.251 0.000 0.984 109 E CA 0.623 56.727 56.400 -0.492 0.000 0.806 109 E CB -0.363 28.551 29.700 -1.309 0.000 0.750 109 E HN 0.339 nan 8.360 nan 0.000 0.458 110 V N 1.425 121.302 119.914 -0.062 0.000 2.307 110 V HA -0.241 3.875 4.120 -0.006 0.000 0.245 110 V C 2.347 178.566 176.094 0.208 0.000 1.045 110 V CA 1.389 63.781 62.300 0.153 0.000 1.024 110 V CB -0.387 31.552 31.823 0.194 0.000 0.651 110 V HN 0.241 nan 8.190 nan 0.000 0.449 111 M N 0.056 119.784 119.600 0.212 0.000 2.229 111 M HA -0.028 4.449 4.480 -0.006 0.000 0.264 111 M C 2.329 178.712 176.300 0.139 0.000 1.063 111 M CA 1.849 57.287 55.300 0.229 0.000 1.114 111 M CB -1.590 31.126 32.600 0.194 0.000 1.387 111 M HN 0.391 nan 8.290 nan 0.000 0.420 112 A N 0.283 123.146 122.820 0.072 0.000 2.067 112 A HA -0.090 4.226 4.320 -0.006 0.000 0.219 112 A C 2.330 179.959 177.584 0.075 0.000 1.158 112 A CA 1.822 53.885 52.037 0.044 0.000 0.661 112 A CB -0.796 18.199 19.000 -0.009 0.000 0.801 112 A HN 0.604 nan 8.150 nan 0.000 0.452 113 S N -1.734 114.039 115.700 0.121 0.000 2.561 113 S HA 0.008 4.474 4.470 -0.006 0.000 0.225 113 S C 0.796 175.507 174.600 0.184 0.000 0.977 113 S CA 0.967 59.262 58.200 0.160 0.000 0.926 113 S CB -0.006 63.321 63.200 0.212 0.000 0.769 113 S HN 0.423 nan 8.310 nan 0.000 0.533 114 K N -0.830 119.672 120.400 0.170 0.000 3.470 114 K HA -0.150 4.167 4.320 -0.006 0.000 0.305 114 K C -0.176 176.523 176.600 0.165 0.000 1.363 114 K CA 0.611 56.984 56.287 0.142 0.000 0.927 114 K CB -2.837 29.733 32.500 0.117 0.000 1.355 114 K HN 0.568 nan 8.250 nan 0.000 0.466 115 F N 2.685 122.673 119.950 0.062 0.000 2.623 115 F HA 0.010 4.533 4.527 -0.007 0.000 0.381 115 F C 0.854 176.648 175.800 -0.010 0.000 1.081 115 F CA 0.783 58.786 58.000 0.006 0.000 1.293 115 F CB 0.405 39.390 39.000 -0.025 0.000 1.006 115 F HN 0.116 nan 8.300 nan 0.000 0.578 116 D N 4.115 123.989 120.400 -0.876 0.000 2.940 116 D HA 0.269 4.906 4.640 -0.006 0.000 0.366 116 D C 0.240 176.007 176.300 -0.889 0.000 1.446 116 D CA 0.335 53.904 54.000 -0.718 0.000 0.780 116 D CB -0.121 40.501 40.800 -0.297 0.000 1.206 116 D HN 0.660 nan 8.370 nan 0.000 0.454 117 G N -0.341 107.409 108.800 -1.750 0.000 3.194 117 G HA2 0.592 4.548 3.960 -0.006 0.000 0.160 117 G HA3 0.592 4.548 3.960 -0.006 0.000 0.160 117 G C -0.229 174.435 174.900 -0.393 0.000 1.267 117 G CA -0.437 44.191 45.100 -0.786 0.000 0.962 117 G HN 0.170 nan 8.290 nan 0.000 0.612 118 I N 0.048 120.614 120.570 -0.008 0.000 2.493 118 I HA 0.418 4.584 4.170 -0.006 0.000 0.298 118 I C -1.203 175.016 176.117 0.170 0.000 0.998 118 I CA -0.486 60.872 61.300 0.097 0.000 1.137 118 I CB 2.254 40.282 38.000 0.047 0.000 1.310 118 I HN 0.144 nan 8.210 nan 0.000 0.445 119 F N 5.442 125.554 119.950 0.270 0.000 2.422 119 F HA 0.549 5.072 4.527 -0.006 0.000 0.333 119 F C -0.347 175.526 175.800 0.122 0.000 1.095 119 F CA -0.732 57.380 58.000 0.188 0.000 1.038 119 F CB 1.724 40.828 39.000 0.174 0.000 1.156 119 F HN 0.188 nan 8.300 nan 0.000 0.483 120 L N 4.560 125.958 121.223 0.291 0.000 2.404 120 L HA 0.674 5.010 4.340 -0.006 0.000 0.272 120 L C -1.485 175.460 176.870 0.124 0.000 0.980 120 L CA -0.579 54.358 54.840 0.161 0.000 0.836 120 L CB 1.528 43.639 42.059 0.086 0.000 1.238 120 L HN 0.325 nan 8.230 nan 0.000 0.408 121 V N 5.201 125.180 119.914 0.108 0.000 2.459 121 V HA 0.752 4.868 4.120 -0.006 0.000 0.295 121 V C 0.684 176.803 176.094 0.042 0.000 1.029 121 V CA 0.295 62.664 62.300 0.116 0.000 0.874 121 V CB 1.144 33.046 31.823 0.132 0.000 0.985 121 V HN 0.944 nan 8.190 nan 0.000 0.438 122 A N 2.783 125.632 122.820 0.048 0.000 2.074 122 A HA 0.248 4.564 4.320 -0.006 0.000 0.200 122 A C 1.130 178.729 177.584 0.025 0.000 1.335 122 A CA 0.215 52.251 52.037 -0.002 0.000 0.922 122 A CB -0.054 18.930 19.000 -0.027 0.000 0.972 122 A HN 0.672 nan 8.150 nan 0.000 0.475 123 T N 2.631 117.244 114.554 0.098 0.000 2.923 123 T HA 0.027 4.373 4.350 -0.006 0.000 0.309 123 T C 0.030 174.710 174.700 -0.033 0.000 1.059 123 T CA 0.340 62.485 62.100 0.076 0.000 1.133 123 T CB -0.002 68.990 68.868 0.207 0.000 1.053 123 T HN 0.354 nan 8.240 nan 0.000 0.530 124 N N 3.426 122.119 118.700 -0.012 0.000 2.508 124 N HA 0.337 5.073 4.740 -0.006 0.000 0.285 124 N C -2.543 172.926 175.510 -0.068 0.000 1.144 124 N CA -1.851 51.190 53.050 -0.016 0.000 0.978 124 N CB 1.266 39.774 38.487 0.035 0.000 1.180 124 N HN 0.333 nan 8.380 nan 0.000 0.484 125 P HA 0.039 nan 4.420 nan 0.000 0.282 125 P C 0.944 178.206 177.300 -0.064 0.000 1.274 125 P CA -0.179 62.898 63.100 -0.039 0.000 0.770 125 P CB 1.202 32.874 31.700 -0.047 0.000 0.867 126 V N 3.731 123.643 119.914 -0.003 0.000 2.407 126 V HA -0.202 3.915 4.120 -0.006 0.000 0.248 126 V C 1.589 177.646 176.094 -0.061 0.000 1.055 126 V CA 2.063 64.335 62.300 -0.048 0.000 1.049 126 V CB -0.701 31.097 31.823 -0.043 0.000 0.662 126 V HN 0.452 nan 8.190 nan 0.000 0.455 127 D N -0.149 120.243 120.400 -0.013 0.000 2.117 127 D HA -0.120 4.516 4.640 -0.006 0.000 0.198 127 D C 2.074 178.357 176.300 -0.028 0.000 0.982 127 D CA 1.819 55.828 54.000 0.016 0.000 0.828 127 D CB -0.005 40.814 40.800 0.032 0.000 0.967 127 D HN 0.487 nan 8.370 nan 0.000 0.464 128 I N 0.894 121.419 120.570 -0.075 0.000 2.353 128 I HA -0.190 3.976 4.170 -0.006 0.000 0.248 128 I C 2.458 178.478 176.117 -0.162 0.000 1.119 128 I CA 0.546 61.786 61.300 -0.099 0.000 1.417 128 I CB -0.024 37.908 38.000 -0.114 0.000 1.078 128 I HN -0.059 nan 8.210 nan 0.000 0.421 129 L N 0.276 121.341 121.223 -0.264 0.000 2.141 129 L HA -0.146 4.191 4.340 -0.006 0.000 0.209 129 L C 2.816 179.461 176.870 -0.374 0.000 1.094 129 L CA 1.031 55.588 54.840 -0.471 0.000 0.763 129 L CB -0.656 40.959 42.059 -0.741 0.000 0.908 129 L HN 0.229 nan 8.230 nan 0.000 0.437 130 A N -0.433 122.199 122.820 -0.314 0.000 1.877 130 A HA -0.293 4.023 4.320 -0.006 0.000 0.216 130 A C 2.178 179.301 177.584 -0.767 0.000 1.186 130 A CA 1.489 53.242 52.037 -0.473 0.000 0.620 130 A CB -0.925 17.785 19.000 -0.482 0.000 0.822 130 A HN 0.438 nan 8.150 nan 0.000 0.443 131 Y N 0.657 120.501 120.300 -0.761 0.000 2.114 131 Y HA -0.208 4.339 4.550 -0.005 0.000 0.282 131 Y C 2.686 178.436 175.900 -0.250 0.000 1.165 131 Y CA 1.727 59.586 58.100 -0.403 0.000 1.148 131 Y CB -0.423 37.993 38.460 -0.073 0.000 0.972 131 Y HN 0.324 nan 8.280 nan 0.000 0.504 132 A N -0.868 121.810 122.820 -0.236 0.000 1.902 132 A HA -0.207 4.110 4.320 -0.006 0.000 0.217 132 A C 2.210 179.341 177.584 -0.756 0.000 1.181 132 A CA 2.289 53.922 52.037 -0.672 0.000 0.623 132 A CB -1.333 17.268 19.000 -0.665 0.000 0.818 132 A HN 0.521 nan 8.150 nan 0.000 0.443 133 T N -1.656 112.677 114.554 -0.370 0.000 2.746 133 T HA -0.193 4.153 4.350 -0.006 0.000 0.267 133 T C 1.459 176.024 174.700 -0.226 0.000 1.039 133 T CA 1.512 63.452 62.100 -0.266 0.000 1.142 133 T CB -0.324 68.404 68.868 -0.234 0.000 0.866 133 T HN 0.764 nan 8.240 nan 0.000 0.444 134 W N 2.309 123.370 121.300 -0.399 0.000 2.354 134 W HA -0.059 4.599 4.660 -0.004 0.000 0.315 134 W C 2.100 178.472 176.519 -0.246 0.000 1.206 134 W CA 1.011 58.201 57.345 -0.258 0.000 1.290 134 W CB -0.225 29.084 29.460 -0.252 0.000 1.152 134 W HN -0.105 nan 8.180 nan 0.000 0.489 135 K N -0.070 120.026 120.400 -0.506 0.000 2.025 135 K HA -0.119 4.198 4.320 -0.006 0.000 0.207 135 K C 1.949 178.417 176.600 -0.220 0.000 1.049 135 K CA 1.447 57.380 56.287 -0.591 0.000 0.933 135 K CB -1.409 30.802 32.500 -0.481 0.000 0.714 135 K HN 0.160 nan 8.250 nan 0.000 0.438 136 F N 1.253 121.095 119.950 -0.180 0.000 2.216 136 F HA -0.128 4.396 4.527 -0.005 0.000 0.300 136 F C 2.511 178.238 175.800 -0.122 0.000 1.085 136 F CA 1.264 59.189 58.000 -0.125 0.000 1.326 136 F CB -1.346 37.605 39.000 -0.082 0.000 1.027 136 F HN 0.080 nan 8.300 nan 0.000 0.497 137 S N -0.898 114.821 115.700 0.033 0.000 2.446 137 S HA 0.253 4.720 4.470 -0.006 0.000 0.225 137 S C 2.010 176.630 174.600 0.034 0.000 1.016 137 S CA 0.622 58.869 58.200 0.079 0.000 0.943 137 S CB -0.357 62.935 63.200 0.155 0.000 0.786 137 S HN 0.548 nan 8.310 nan 0.000 0.508 138 G N 1.106 109.839 108.800 -0.112 0.000 2.168 138 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.263 138 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.263 138 G C 0.016 174.863 174.900 -0.088 0.000 0.977 138 G CA 0.548 45.550 45.100 -0.164 0.000 0.659 138 G HN 0.555 nan 8.290 nan 0.000 0.533 139 L N 0.932 122.167 121.223 0.019 0.000 2.453 139 L HA 0.377 4.713 4.340 -0.006 0.000 0.261 139 L C -1.383 175.616 176.870 0.215 0.000 1.179 139 L CA -2.017 52.904 54.840 0.136 0.000 0.813 139 L CB 0.443 42.658 42.059 0.260 0.000 1.110 139 L HN -0.079 nan 8.230 nan 0.000 0.466 140 P HA 0.005 nan 4.420 nan 0.000 0.269 140 P C -0.114 177.410 177.300 0.374 0.000 1.215 140 P CA -0.324 62.944 63.100 0.280 0.000 0.780 140 P CB 0.374 32.164 31.700 0.151 0.000 0.898 141 K N 1.510 122.114 120.400 0.339 0.000 2.152 141 K HA -0.208 4.109 4.320 -0.006 0.000 0.206 141 K C 0.993 177.642 176.600 0.081 0.000 1.048 141 K CA 1.673 58.008 56.287 0.080 0.000 0.933 141 K CB -0.437 31.916 32.500 -0.245 0.000 0.721 141 K HN 0.194 nan 8.250 nan 0.000 0.447 142 E N 1.026 121.271 120.200 0.075 0.000 2.209 142 E HA -0.101 4.245 4.350 -0.006 0.000 0.196 142 E C 1.346 177.999 176.600 0.088 0.000 0.993 142 E CA 1.118 57.548 56.400 0.050 0.000 0.819 142 E CB 0.013 29.730 29.700 0.029 0.000 0.745 142 E HN 0.358 nan 8.360 nan 0.000 0.477 143 R N -0.202 120.385 120.500 0.145 0.000 2.427 143 R HA 0.221 4.557 4.340 -0.006 0.000 0.262 143 R C -0.710 175.758 176.300 0.280 0.000 0.943 143 R CA -0.051 56.147 56.100 0.164 0.000 1.081 143 R CB 0.985 31.357 30.300 0.120 0.000 1.166 143 R HN -0.091 nan 8.270 nan 0.000 0.534 144 V N 2.010 122.109 119.914 0.308 0.000 2.482 144 V HA 0.430 4.546 4.120 -0.006 0.000 0.295 144 V C -0.501 175.785 176.094 0.320 0.000 1.026 144 V CA -0.687 61.823 62.300 0.350 0.000 0.856 144 V CB 2.015 34.053 31.823 0.359 0.000 1.001 144 V HN 0.101 nan 8.190 nan 0.000 0.424 145 I N 3.470 124.191 120.570 0.252 0.000 2.545 145 I HA 0.724 4.890 4.170 -0.006 0.000 0.292 145 I C 0.643 176.853 176.117 0.154 0.000 1.040 145 I CA -0.525 60.907 61.300 0.219 0.000 1.068 145 I CB 2.273 40.358 38.000 0.143 0.000 1.251 145 I HN 0.680 nan 8.210 nan 0.000 0.424 146 G N 1.839 110.731 108.800 0.154 0.000 2.389 146 G HA2 0.376 4.332 3.960 -0.006 0.000 0.328 146 G HA3 0.376 4.332 3.960 -0.006 0.000 0.328 146 G C 0.794 175.715 174.900 0.036 0.000 1.133 146 G CA -0.223 44.916 45.100 0.065 0.000 0.891 146 G HN 0.726 nan 8.290 nan 0.000 0.485 147 S N 1.059 116.745 115.700 -0.023 0.000 2.382 147 S HA 0.143 4.609 4.470 -0.006 0.000 0.228 147 S C 2.001 176.548 174.600 -0.088 0.000 1.027 147 S CA 1.151 59.316 58.200 -0.059 0.000 0.991 147 S CB -0.842 62.298 63.200 -0.101 0.000 0.823 147 S HN 2.285 nan 8.310 nan 0.000 0.469 148 G N 1.645 110.369 108.800 -0.127 0.000 2.596 148 G HA2 -0.402 3.554 3.960 -0.006 0.000 0.295 148 G HA3 -0.402 3.554 3.960 -0.006 0.000 0.295 148 G C 0.758 175.586 174.900 -0.119 0.000 1.240 148 G CA 1.557 46.607 45.100 -0.084 0.000 0.985 148 G HN 1.307 nan 8.290 nan 0.000 0.555 149 T N -0.757 113.800 114.554 0.006 0.000 3.252 149 T HA 0.361 4.708 4.350 -0.006 0.000 0.250 149 T C 2.203 176.925 174.700 0.036 0.000 1.123 149 T CA 1.096 63.230 62.100 0.056 0.000 1.006 149 T CB 0.187 69.101 68.868 0.076 0.000 0.992 149 T HN 0.837 nan 8.240 nan 0.000 0.547 150 I N 0.774 121.344 120.570 0.000 0.000 2.248 150 I HA -0.111 4.055 4.170 -0.006 0.000 0.248 150 I C 1.814 177.949 176.117 0.030 0.000 1.107 150 I CA 1.103 62.413 61.300 0.016 0.000 1.373 150 I CB -0.257 37.745 38.000 0.004 0.000 1.055 150 I HN 0.353 nan 8.210 nan 0.000 0.418 151 L N -0.037 121.193 121.223 0.011 0.000 2.168 151 L HA -0.027 4.309 4.340 -0.006 0.000 0.203 151 L C 1.848 178.769 176.870 0.085 0.000 1.078 151 L CA 1.748 56.614 54.840 0.043 0.000 0.780 151 L CB -0.924 41.148 42.059 0.022 0.000 0.939 151 L HN 0.257 nan 8.230 nan 0.000 0.451 152 D N -0.719 119.750 120.400 0.114 0.000 2.123 152 D HA -0.182 4.454 4.640 -0.006 0.000 0.196 152 D C 2.141 178.514 176.300 0.122 0.000 0.992 152 D CA 1.604 55.669 54.000 0.108 0.000 0.833 152 D CB -0.211 40.654 40.800 0.110 0.000 0.954 152 D HN 0.266 nan 8.370 nan 0.000 0.455 153 S N 0.291 116.064 115.700 0.121 0.000 2.370 153 S HA -0.205 4.262 4.470 -0.006 0.000 0.226 153 S C 2.154 176.847 174.600 0.156 0.000 1.033 153 S CA 1.105 59.403 58.200 0.163 0.000 1.011 153 S CB -0.484 62.790 63.200 0.124 0.000 0.852 153 S HN 0.402 nan 8.310 nan 0.000 0.457 154 A N 1.771 124.655 122.820 0.107 0.000 1.902 154 A HA -0.137 4.179 4.320 -0.006 0.000 0.217 154 A C 2.172 179.813 177.584 0.095 0.000 1.181 154 A CA 1.505 53.593 52.037 0.085 0.000 0.623 154 A CB -0.476 18.564 19.000 0.067 0.000 0.818 154 A HN 0.424 nan 8.150 nan 0.000 0.443 155 R N -2.042 118.525 120.500 0.111 0.000 2.081 155 R HA -0.078 4.259 4.340 -0.006 0.000 0.235 155 R C 1.990 178.395 176.300 0.174 0.000 1.131 155 R CA 1.448 57.614 56.100 0.110 0.000 0.960 155 R CB -0.492 29.858 30.300 0.082 0.000 0.856 155 R HN 0.529 nan 8.270 nan 0.000 0.436 156 F N 1.898 121.856 119.950 0.013 0.000 2.095 156 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 156 F C 2.081 177.886 175.800 0.009 0.000 1.104 156 F CA 1.573 59.574 58.000 0.002 0.000 1.232 156 F CB -0.250 38.731 39.000 -0.032 0.000 0.987 156 F HN -0.152 nan 8.300 nan 0.000 0.475 157 R N -0.205 120.296 120.500 0.001 0.000 2.081 157 R HA -0.169 4.167 4.340 -0.006 0.000 0.235 157 R C 2.318 178.597 176.300 -0.035 0.000 1.131 157 R CA 1.428 57.471 56.100 -0.094 0.000 0.960 157 R CB -0.906 29.376 30.300 -0.030 0.000 0.856 157 R HN 0.319 nan 8.270 nan 0.000 0.436 158 L N 1.293 122.529 121.223 0.021 0.000 2.012 158 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 158 L C 1.971 178.865 176.870 0.040 0.000 1.073 158 L CA 1.894 56.753 54.840 0.032 0.000 0.748 158 L CB -0.643 41.442 42.059 0.043 0.000 0.891 158 L HN 0.267 nan 8.230 nan 0.000 0.431 159 L N -0.601 120.659 121.223 0.062 0.000 2.093 159 L HA -0.240 4.096 4.340 -0.006 0.000 0.208 159 L C 2.674 179.591 176.870 0.078 0.000 1.085 159 L CA 0.871 55.760 54.840 0.082 0.000 0.755 159 L CB -0.405 41.737 42.059 0.137 0.000 0.904 159 L HN 0.268 nan 8.230 nan 0.000 0.435 160 L N -0.616 120.628 121.223 0.036 0.000 2.093 160 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 160 L C 2.857 179.827 176.870 0.167 0.000 1.085 160 L CA 1.458 56.359 54.840 0.102 0.000 0.755 160 L CB -0.616 41.390 42.059 -0.089 0.000 0.904 160 L HN 0.401 nan 8.230 nan 0.000 0.435 161 S N -0.622 115.121 115.700 0.072 0.000 2.423 161 S HA -0.178 4.288 4.470 -0.006 0.000 0.231 161 S C 1.673 176.319 174.600 0.077 0.000 1.014 161 S CA 1.094 59.338 58.200 0.074 0.000 0.965 161 S CB -0.248 62.971 63.200 0.031 0.000 0.785 161 S HN 0.505 nan 8.310 nan 0.000 0.495 162 E N 1.534 121.767 120.200 0.056 0.000 2.076 162 E HA 0.122 4.468 4.350 -0.006 0.000 0.190 162 E C 2.457 179.057 176.600 0.000 0.000 0.979 162 E CA 0.795 57.213 56.400 0.029 0.000 0.807 162 E CB -0.372 29.342 29.700 0.023 0.000 0.761 162 E HN 0.691 nan 8.360 nan 0.000 0.454 163 A N 0.483 123.295 122.820 -0.013 0.000 1.972 163 A HA -0.114 4.202 4.320 -0.006 0.000 0.219 163 A C 1.533 178.895 177.584 -0.370 0.000 1.169 163 A CA 1.138 53.065 52.037 -0.184 0.000 0.635 163 A CB -0.355 18.525 19.000 -0.201 0.000 0.810 163 A HN 0.198 nan 8.150 nan 0.000 0.446 164 F N -1.580 118.373 119.950 0.006 0.000 2.682 164 F HA 0.208 4.728 4.527 -0.012 0.000 0.308 164 F C 0.421 176.219 175.800 -0.004 0.000 1.093 164 F CA 0.140 58.140 58.000 0.000 0.000 1.244 164 F CB 0.534 39.530 39.000 -0.007 0.000 1.052 164 F HN 0.210 nan 8.300 nan 0.000 0.573 165 D N 1.476 121.945 120.400 0.115 0.000 2.718 165 D HA -0.146 4.490 4.640 -0.006 0.000 0.242 165 D C -0.683 175.659 176.300 0.070 0.000 1.123 165 D CA 0.859 54.900 54.000 0.067 0.000 0.690 165 D CB -0.879 39.946 40.800 0.042 0.000 1.059 165 D HN 0.190 nan 8.370 nan 0.000 0.429 166 V N -3.605 116.352 119.914 0.072 0.000 3.167 166 V HA 0.967 5.084 4.120 -0.006 0.000 0.310 166 V C 0.458 176.569 176.094 0.029 0.000 1.207 166 V CA -0.701 61.625 62.300 0.044 0.000 1.059 166 V CB 1.583 33.427 31.823 0.035 0.000 1.079 166 V HN 0.503 nan 8.190 nan 0.000 0.446 167 A N 1.227 124.056 122.820 0.015 0.000 2.531 167 A HA 0.498 4.815 4.320 -0.006 0.000 0.236 167 A C -1.320 176.267 177.584 0.005 0.000 1.062 167 A CA -0.303 51.739 52.037 0.009 0.000 0.760 167 A CB -0.467 18.536 19.000 0.004 0.000 0.995 167 A HN 0.846 nan 8.150 nan 0.000 0.501 168 P HA -0.221 nan 4.420 nan 0.000 0.216 168 P C 1.451 178.748 177.300 -0.006 0.000 1.150 168 P CA 1.709 64.809 63.100 0.000 0.000 0.837 168 P CB -0.035 31.669 31.700 0.007 0.000 0.786 169 R N -0.885 119.614 120.500 -0.002 0.000 2.293 169 R HA 0.046 4.382 4.340 -0.006 0.000 0.219 169 R C 1.233 177.527 176.300 -0.010 0.000 1.091 169 R CA 1.456 57.555 56.100 -0.002 0.000 1.004 169 R CB -0.987 29.314 30.300 0.002 0.000 0.865 169 R HN 0.016 nan 8.270 nan 0.000 0.469 170 S N 0.360 116.050 115.700 -0.017 0.000 2.556 170 S HA 0.181 4.647 4.470 -0.006 0.000 0.216 170 S C -0.058 174.510 174.600 -0.054 0.000 0.970 170 S CA -0.343 57.840 58.200 -0.028 0.000 0.912 170 S CB 0.830 64.016 63.200 -0.022 0.000 0.790 170 S HN 0.065 nan 8.310 nan 0.000 0.504 171 V N 2.782 122.660 119.914 -0.060 0.000 2.350 171 V HA 0.349 4.465 4.120 -0.006 0.000 0.276 171 V C -0.568 175.467 176.094 -0.098 0.000 1.028 171 V CA -0.899 61.338 62.300 -0.106 0.000 0.860 171 V CB 1.457 33.211 31.823 -0.114 0.000 0.990 171 V HN 0.087 nan 8.190 nan 0.000 0.453 172 D N 4.271 124.593 120.400 -0.129 0.000 2.412 172 D HA 0.692 5.328 4.640 -0.006 0.000 0.224 172 D C -0.268 175.919 176.300 -0.189 0.000 1.093 172 D CA 0.159 54.112 54.000 -0.080 0.000 0.850 172 D CB 1.375 42.160 40.800 -0.025 0.000 1.046 172 D HN 0.815 nan 8.370 nan 0.000 0.507 173 A N 3.626 126.416 122.820 -0.050 0.000 2.589 173 A HA 0.684 5.000 4.320 -0.006 0.000 0.296 173 A C -1.237 176.461 177.584 0.191 0.000 1.062 173 A CA -0.781 51.227 52.037 -0.048 0.000 0.686 173 A CB 1.527 20.271 19.000 -0.427 0.000 1.282 173 A HN 0.468 nan 8.150 nan 0.000 0.404 174 Q N 1.106 121.114 119.800 0.346 0.000 2.345 174 Q HA 0.564 4.901 4.340 -0.006 0.000 0.275 174 Q C -1.334 174.769 176.000 0.172 0.000 1.063 174 Q CA -0.783 55.173 55.803 0.255 0.000 0.819 174 Q CB 2.616 31.456 28.738 0.170 0.000 1.356 174 Q HN 0.617 nan 8.270 nan 0.000 0.418 175 I N 3.780 124.398 120.570 0.080 0.000 2.441 175 I HA 0.518 4.684 4.170 -0.006 0.000 0.295 175 I C 0.099 176.221 176.117 0.009 0.000 0.994 175 I CA -0.569 60.703 61.300 -0.047 0.000 1.144 175 I CB 1.244 39.225 38.000 -0.033 0.000 1.314 175 I HN 0.658 nan 8.210 nan 0.000 0.445 176 I N 1.595 122.166 120.570 0.003 0.000 3.294 176 I HA 1.018 5.185 4.170 -0.006 0.000 0.311 176 I C 0.381 176.550 176.117 0.087 0.000 1.111 176 I CA -0.678 60.658 61.300 0.061 0.000 0.976 176 I CB 2.078 40.105 38.000 0.045 0.000 1.260 176 I HN 0.689 nan 8.210 nan 0.000 0.474 177 G N 1.517 110.380 108.800 0.106 0.000 2.627 177 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.214 177 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.214 177 G C -0.572 174.281 174.900 -0.079 0.000 1.331 177 G CA 0.025 45.056 45.100 -0.115 0.000 0.891 177 G HN 1.167 nan 8.290 nan 0.000 0.539 178 E N -0.040 120.093 120.200 -0.112 0.000 2.502 178 E HA 0.092 4.439 4.350 -0.006 0.000 0.261 178 E C 0.299 176.912 176.600 0.022 0.000 0.974 178 E CA 0.057 56.427 56.400 -0.050 0.000 0.936 178 E CB 0.166 29.820 29.700 -0.077 0.000 0.926 178 E HN 0.703 nan 8.360 nan 0.000 0.459 179 H N 3.661 122.706 119.070 -0.043 0.000 3.224 179 H HA 0.351 4.904 4.556 -0.005 0.000 0.265 179 H C -0.009 175.289 175.328 -0.050 0.000 1.461 179 H CA 1.164 57.188 56.048 -0.040 0.000 1.509 179 H CB -0.344 29.398 29.762 -0.034 0.000 1.686 179 H HN 0.656 nan 8.280 nan 0.000 0.514 180 G N 3.173 111.813 108.800 -0.266 0.000 2.368 180 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.269 180 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.269 180 G C -0.086 174.757 174.900 -0.094 0.000 1.291 180 G CA -0.135 44.830 45.100 -0.226 0.000 0.903 180 G HN 0.355 nan 8.290 nan 0.000 0.483 181 D N 0.406 120.791 120.400 -0.025 0.000 2.264 181 D HA -0.033 4.603 4.640 -0.006 0.000 0.208 181 D C 2.447 178.790 176.300 0.070 0.000 0.966 181 D CA 2.010 56.030 54.000 0.035 0.000 0.864 181 D CB -0.130 40.708 40.800 0.063 0.000 0.933 181 D HN 0.573 nan 8.370 nan 0.000 0.499 182 T N -1.282 113.300 114.554 0.046 0.000 3.188 182 T HA 0.044 4.391 4.350 -0.006 0.000 0.250 182 T C 0.678 175.421 174.700 0.071 0.000 1.077 182 T CA -0.525 61.624 62.100 0.081 0.000 0.967 182 T CB -0.267 68.617 68.868 0.027 0.000 1.006 182 T HN 0.252 nan 8.240 nan 0.000 0.552 183 E N 2.058 122.308 120.200 0.083 0.000 2.422 183 E HA 0.384 4.730 4.350 -0.006 0.000 0.260 183 E C -0.224 176.469 176.600 0.155 0.000 1.108 183 E CA -0.854 55.603 56.400 0.095 0.000 0.943 183 E CB 0.468 30.218 29.700 0.084 0.000 0.961 183 E HN 0.602 nan 8.360 nan 0.000 0.443 184 L N -1.833 119.400 121.223 0.016 0.000 2.422 184 L HA 0.656 4.992 4.340 -0.006 0.000 0.264 184 L C -2.816 173.847 176.870 -0.346 0.000 0.984 184 L CA -2.844 51.865 54.840 -0.217 0.000 0.819 184 L CB 2.238 44.221 42.059 -0.126 0.000 1.330 184 L HN 0.370 nan 8.230 nan 0.000 0.410 185 P HA 0.154 nan 4.420 nan 0.000 0.279 185 P C -0.479 176.550 177.300 -0.452 0.000 1.239 185 P CA -0.294 62.293 63.100 -0.854 0.000 0.789 185 P CB 1.805 32.647 31.700 -1.430 0.000 0.933 186 V N 3.737 123.510 119.914 -0.236 0.000 2.174 186 V HA 0.101 4.218 4.120 -0.006 0.000 0.259 186 V C 1.000 177.162 176.094 0.113 0.000 1.261 186 V CA -0.121 62.177 62.300 -0.002 0.000 1.137 186 V CB -1.063 30.806 31.823 0.077 0.000 1.290 186 V HN 0.648 nan 8.190 nan 0.000 0.486 187 W N 1.565 122.945 121.300 0.133 0.000 2.465 187 W HA -0.150 4.490 4.660 -0.034 0.000 0.268 187 W C 2.590 179.164 176.519 0.091 0.000 1.242 187 W CA 0.933 58.361 57.345 0.138 0.000 1.248 187 W CB -0.029 29.488 29.460 0.096 0.000 1.118 187 W HN 0.652 nan 8.180 nan 0.000 0.587 188 S N -1.454 114.424 115.700 0.298 0.000 2.442 188 S HA -0.273 4.193 4.470 -0.006 0.000 0.236 188 S C 1.609 176.331 174.600 0.203 0.000 1.007 188 S CA 1.620 59.941 58.200 0.202 0.000 0.965 188 S CB -0.698 62.588 63.200 0.144 0.000 0.773 188 S HN 0.556 nan 8.310 nan 0.000 0.504 189 H N 1.176 120.312 119.070 0.109 0.000 2.545 189 H HA 0.468 5.018 4.556 -0.009 0.000 0.283 189 H C 0.968 176.332 175.328 0.060 0.000 0.997 189 H CA 0.366 56.454 56.048 0.066 0.000 1.269 189 H CB -0.206 29.583 29.762 0.046 0.000 1.451 189 H HN 0.460 nan 8.280 nan 0.000 0.508 190 A N 2.808 125.550 122.820 -0.129 0.000 2.573 190 A HA 0.046 4.362 4.320 -0.006 0.000 0.250 190 A C 0.073 177.500 177.584 -0.262 0.000 1.049 190 A CA 0.746 52.615 52.037 -0.281 0.000 0.767 190 A CB -0.493 18.439 19.000 -0.114 0.000 0.965 190 A HN 0.840 nan 8.150 nan 0.000 0.514 191 N N 1.458 119.939 118.700 -0.365 0.000 2.710 191 N HA 0.443 5.179 4.740 -0.006 0.000 0.257 191 N C -1.696 173.657 175.510 -0.261 0.000 1.327 191 N CA -0.727 52.159 53.050 -0.275 0.000 0.861 191 N CB 1.252 39.612 38.487 -0.212 0.000 1.532 191 N HN 0.355 nan 8.380 nan 0.000 0.499 192 I N 1.219 121.637 120.570 -0.253 0.000 2.390 192 I HA 0.368 4.534 4.170 -0.006 0.000 0.283 192 I C 0.850 176.887 176.117 -0.134 0.000 1.016 192 I CA -0.406 60.778 61.300 -0.194 0.000 1.151 192 I CB 1.301 39.165 38.000 -0.227 0.000 1.293 192 I HN 0.914 nan 8.210 nan 0.000 0.458 193 A N 4.777 127.541 122.820 -0.093 0.000 2.798 193 A HA -0.170 4.146 4.320 -0.006 0.000 0.282 193 A C 1.498 179.046 177.584 -0.059 0.000 1.464 193 A CA 1.188 53.189 52.037 -0.060 0.000 0.844 193 A CB -1.843 17.129 19.000 -0.047 0.000 1.006 193 A HN 1.702 nan 8.150 nan 0.000 0.577 194 G N -2.849 105.905 108.800 -0.077 0.000 2.195 194 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.224 194 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.224 194 G C -0.027 174.826 174.900 -0.079 0.000 0.990 194 G CA 0.475 45.537 45.100 -0.063 0.000 0.639 194 G HN 1.327 nan 8.290 nan 0.000 0.514 195 Q N 1.831 121.563 119.800 -0.113 0.000 2.274 195 Q HA 0.286 4.622 4.340 -0.006 0.000 0.280 195 Q C -2.244 173.664 176.000 -0.154 0.000 1.047 195 Q CA -0.785 54.937 55.803 -0.135 0.000 0.907 195 Q CB 1.006 29.626 28.738 -0.196 0.000 1.171 195 Q HN 0.311 nan 8.270 nan 0.000 0.381 196 P HA 0.035 nan 4.420 nan 0.000 0.280 196 P C 0.211 177.483 177.300 -0.048 0.000 1.386 196 P CA 0.109 63.178 63.100 -0.051 0.000 0.899 196 P CB 0.431 32.123 31.700 -0.013 0.000 1.098 197 L N 2.723 123.909 121.223 -0.062 0.000 2.017 197 L HA -0.182 4.154 4.340 -0.006 0.000 0.208 197 L C 2.620 179.596 176.870 0.176 0.000 1.073 197 L CA 1.742 56.564 54.840 -0.030 0.000 0.745 197 L CB -0.728 41.310 42.059 -0.036 0.000 0.894 197 L HN 0.330 nan 8.230 nan 0.000 0.432 198 K N -0.122 120.354 120.400 0.125 0.000 2.063 198 K HA -0.172 4.144 4.320 -0.006 0.000 0.208 198 K C 2.036 178.564 176.600 -0.119 0.000 1.048 198 K CA 1.939 58.087 56.287 -0.231 0.000 0.928 198 K CB -0.041 32.211 32.500 -0.413 0.000 0.713 198 K HN 0.211 nan 8.250 nan 0.000 0.442 199 T N 1.860 116.393 114.554 -0.034 0.000 2.708 199 T HA -0.117 4.229 4.350 -0.006 0.000 0.266 199 T C 1.797 176.507 174.700 0.016 0.000 1.037 199 T CA 1.359 63.448 62.100 -0.019 0.000 1.146 199 T CB -0.147 68.719 68.868 -0.004 0.000 0.865 199 T HN 0.160 nan 8.240 nan 0.000 0.435 200 L N 0.339 121.605 121.223 0.072 0.000 2.046 200 L HA -0.065 4.272 4.340 -0.006 0.000 0.208 200 L C 2.498 179.451 176.870 0.138 0.000 1.077 200 L CA 1.146 56.072 54.840 0.143 0.000 0.747 200 L CB -0.608 41.610 42.059 0.264 0.000 0.896 200 L HN 0.251 nan 8.230 nan 0.000 0.432 201 L N -0.536 120.778 121.223 0.152 0.000 2.083 201 L HA -0.209 4.127 4.340 -0.006 0.000 0.209 201 L C 2.470 179.324 176.870 -0.026 0.000 1.083 201 L CA 1.245 56.109 54.840 0.040 0.000 0.752 201 L CB -0.470 41.599 42.059 0.016 0.000 0.899 201 L HN 0.282 nan 8.230 nan 0.000 0.433 202 E N -0.315 119.856 120.200 -0.049 0.000 2.265 202 E HA -0.245 4.101 4.350 -0.006 0.000 0.196 202 E C 2.056 178.638 176.600 -0.031 0.000 0.996 202 E CA 0.736 57.101 56.400 -0.058 0.000 0.832 202 E CB -0.023 29.631 29.700 -0.077 0.000 0.756 202 E HN 0.586 nan 8.360 nan 0.000 0.491 203 Q N 0.197 119.989 119.800 -0.012 0.000 2.378 203 Q HA 0.003 4.339 4.340 -0.006 0.000 0.205 203 Q C 0.460 176.454 176.000 -0.010 0.000 0.954 203 Q CA 0.365 56.165 55.803 -0.005 0.000 0.901 203 Q CB 0.240 28.984 28.738 0.010 0.000 0.981 203 Q HN 0.119 nan 8.270 nan 0.000 0.483 204 R N 1.118 121.607 120.500 -0.018 0.000 2.577 204 R HA 0.224 4.560 4.340 -0.006 0.000 0.269 204 R C -2.408 173.878 176.300 -0.024 0.000 1.084 204 R CA -1.926 54.159 56.100 -0.026 0.000 1.163 204 R CB -0.302 29.971 30.300 -0.044 0.000 1.100 204 R HN -0.123 nan 8.270 nan 0.000 0.547 205 P HA -0.041 nan 4.420 nan 0.000 0.267 205 P C -0.782 176.506 177.300 -0.020 0.000 1.209 205 P CA 0.465 63.554 63.100 -0.019 0.000 0.763 205 P CB 0.437 32.127 31.700 -0.017 0.000 0.816 206 E N 1.853 122.042 120.200 -0.017 0.000 2.476 206 E HA -0.189 4.157 4.350 -0.006 0.000 0.251 206 E C 1.380 177.968 176.600 -0.020 0.000 1.130 206 E CA 1.135 57.525 56.400 -0.015 0.000 0.736 206 E CB -1.843 27.851 29.700 -0.010 0.000 1.298 206 E HN 0.766 nan 8.360 nan 0.000 0.400 207 G N 0.409 109.192 108.800 -0.028 0.000 2.422 207 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.218 207 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.218 207 G C 1.577 176.449 174.900 -0.047 0.000 1.146 207 G CA 1.130 46.206 45.100 -0.039 0.000 0.769 207 G HN 0.234 nan 8.290 nan 0.000 0.547 208 K N 0.850 121.223 120.400 -0.045 0.000 2.063 208 K HA 0.056 4.373 4.320 -0.006 0.000 0.208 208 K C 2.816 179.406 176.600 -0.017 0.000 1.048 208 K CA 1.288 57.546 56.287 -0.047 0.000 0.928 208 K CB -0.443 32.035 32.500 -0.036 0.000 0.713 208 K HN 0.261 nan 8.250 nan 0.000 0.442 209 A N 0.782 123.600 122.820 -0.004 0.000 1.877 209 A HA -0.252 4.064 4.320 -0.006 0.000 0.216 209 A C 2.082 179.686 177.584 0.035 0.000 1.186 209 A CA 1.634 53.682 52.037 0.017 0.000 0.620 209 A CB -0.525 18.481 19.000 0.011 0.000 0.822 209 A HN 0.366 nan 8.150 nan 0.000 0.443 210 Q N -0.510 119.302 119.800 0.020 0.000 2.084 210 Q HA -0.131 4.205 4.340 -0.006 0.000 0.202 210 Q C 2.057 178.113 176.000 0.093 0.000 0.978 210 Q CA 1.596 57.422 55.803 0.039 0.000 0.844 210 Q CB -0.380 28.359 28.738 0.001 0.000 0.898 210 Q HN 0.742 nan 8.270 nan 0.000 0.426 211 I N 0.676 121.273 120.570 0.045 0.000 2.163 211 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 211 I C 2.507 178.762 176.117 0.231 0.000 1.085 211 I CA 1.560 62.893 61.300 0.055 0.000 1.347 211 I CB -0.260 37.612 38.000 -0.213 0.000 1.044 211 I HN 0.289 nan 8.210 nan 0.000 0.408 212 E N 0.517 120.810 120.200 0.156 0.000 2.077 212 E HA -0.257 4.089 4.350 -0.006 0.000 0.193 212 E C 2.242 178.983 176.600 0.236 0.000 0.989 212 E CA 1.157 57.686 56.400 0.215 0.000 0.800 212 E CB 0.052 29.833 29.700 0.134 0.000 0.746 212 E HN 0.327 nan 8.360 nan 0.000 0.452 213 Q N 0.253 120.154 119.800 0.168 0.000 2.170 213 Q HA -0.109 4.228 4.340 -0.006 0.000 0.203 213 Q C 2.328 178.436 176.000 0.179 0.000 0.976 213 Q CA 1.098 56.983 55.803 0.137 0.000 0.858 213 Q CB -0.183 28.609 28.738 0.090 0.000 0.907 213 Q HN 0.488 nan 8.270 nan 0.000 0.433 214 I N -0.272 120.462 120.570 0.274 0.000 2.226 214 I HA -0.253 3.913 4.170 -0.006 0.000 0.245 214 I C 2.056 178.401 176.117 0.380 0.000 1.100 214 I CA 0.964 62.472 61.300 0.348 0.000 1.374 214 I CB -0.252 38.042 38.000 0.490 0.000 1.057 214 I HN 0.071 nan 8.210 nan 0.000 0.413 215 F N 0.904 121.024 119.950 0.284 0.000 2.163 215 F HA -0.094 4.445 4.527 0.020 0.000 0.297 215 F C 2.264 178.108 175.800 0.073 0.000 1.094 215 F CA 1.149 59.228 58.000 0.131 0.000 1.290 215 F CB -0.458 38.626 39.000 0.140 0.000 1.017 215 F HN -0.253 nan 8.300 nan 0.000 0.483 216 V N 0.673 120.538 119.914 -0.081 0.000 2.332 216 V HA -0.348 3.769 4.120 -0.006 0.000 0.248 216 V C 2.331 178.324 176.094 -0.168 0.000 1.055 216 V CA 2.396 64.586 62.300 -0.184 0.000 1.038 216 V CB -0.761 31.059 31.823 -0.005 0.000 0.651 216 V HN 0.406 nan 8.190 nan 0.000 0.450 217 Q N -0.922 118.844 119.800 -0.056 0.000 2.224 217 Q HA -0.153 4.183 4.340 -0.006 0.000 0.203 217 Q C 2.277 178.238 176.000 -0.064 0.000 0.970 217 Q CA 1.845 57.631 55.803 -0.029 0.000 0.865 217 Q CB -0.227 28.531 28.738 0.033 0.000 0.922 217 Q HN 0.660 nan 8.270 nan 0.000 0.445 218 T N 0.426 114.918 114.554 -0.103 0.000 2.698 218 T HA -0.136 4.211 4.350 -0.006 0.000 0.260 218 T C 1.698 176.239 174.700 -0.264 0.000 1.044 218 T CA 0.973 63.000 62.100 -0.122 0.000 1.149 218 T CB -0.166 68.666 68.868 -0.061 0.000 0.864 218 T HN 0.247 nan 8.240 nan 0.000 0.419 219 R N 0.941 121.123 120.500 -0.530 0.000 2.105 219 R HA -0.130 4.206 4.340 -0.006 0.000 0.239 219 R C 0.778 176.904 176.300 -0.290 0.000 1.135 219 R CA 1.701 57.501 56.100 -0.499 0.000 0.967 219 R CB -0.112 29.725 30.300 -0.770 0.000 0.861 219 R HN 0.258 nan 8.270 nan 0.000 0.442 220 D N -0.593 119.690 120.400 -0.194 0.000 2.363 220 D HA 0.138 4.775 4.640 -0.006 0.000 0.214 220 D C 1.115 177.353 176.300 -0.104 0.000 1.093 220 D CA 0.431 54.413 54.000 -0.031 0.000 0.837 220 D CB 0.765 41.637 40.800 0.119 0.000 0.948 220 D HN 0.279 nan 8.370 nan 0.000 0.507 221 A N 1.220 123.947 122.820 -0.155 0.000 1.917 221 A HA -0.171 4.145 4.320 -0.006 0.000 0.219 221 A C 2.309 179.810 177.584 -0.139 0.000 1.182 221 A CA 2.101 54.075 52.037 -0.106 0.000 0.633 221 A CB -0.564 18.389 19.000 -0.078 0.000 0.819 221 A HN 0.262 nan 8.150 nan 0.000 0.448 222 A N -1.162 121.491 122.820 -0.278 0.000 1.908 222 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 222 A C 2.079 179.548 177.584 -0.192 0.000 1.181 222 A CA 1.745 53.615 52.037 -0.279 0.000 0.627 222 A CB -0.851 17.895 19.000 -0.422 0.000 0.818 222 A HN 0.609 nan 8.150 nan 0.000 0.445 223 Y N 0.741 121.014 120.300 -0.045 0.000 2.181 223 Y HA -0.163 4.380 4.550 -0.011 0.000 0.288 223 Y C 2.258 178.142 175.900 -0.026 0.000 1.146 223 Y CA 0.922 59.001 58.100 -0.036 0.000 1.164 223 Y CB -0.820 37.614 38.460 -0.044 0.000 0.982 223 Y HN 0.297 nan 8.280 nan 0.000 0.515 224 D N 0.138 120.606 120.400 0.114 0.000 2.117 224 D HA -0.160 4.476 4.640 -0.006 0.000 0.197 224 D C 2.261 178.580 176.300 0.031 0.000 0.987 224 D CA 1.419 55.455 54.000 0.059 0.000 0.829 224 D CB -0.433 40.387 40.800 0.033 0.000 0.961 224 D HN 0.330 nan 8.370 nan 0.000 0.460 225 I N 0.517 121.091 120.570 0.006 0.000 2.252 225 I HA -0.198 3.969 4.170 -0.006 0.000 0.245 225 I C 2.384 178.504 176.117 0.004 0.000 1.102 225 I CA 0.610 61.904 61.300 -0.011 0.000 1.385 225 I CB -0.081 37.891 38.000 -0.047 0.000 1.064 225 I HN -0.069 nan 8.210 nan 0.000 0.414 226 I N 0.157 120.741 120.570 0.023 0.000 2.286 226 I HA -0.303 3.863 4.170 -0.006 0.000 0.248 226 I C 2.579 178.725 176.117 0.048 0.000 1.115 226 I CA 1.181 62.508 61.300 0.044 0.000 1.392 226 I CB -0.211 37.831 38.000 0.070 0.000 1.065 226 I HN 0.233 nan 8.210 nan 0.000 0.418 227 Q N 0.530 120.361 119.800 0.053 0.000 2.124 227 Q HA -0.149 4.187 4.340 -0.006 0.000 0.202 227 Q C 2.205 178.225 176.000 0.033 0.000 0.977 227 Q CA 2.132 57.961 55.803 0.042 0.000 0.850 227 Q CB -0.317 28.446 28.738 0.042 0.000 0.901 227 Q HN 0.566 nan 8.270 nan 0.000 0.429 228 A N 0.305 123.143 122.820 0.029 0.000 1.935 228 A HA -0.062 4.254 4.320 -0.006 0.000 0.214 228 A C 1.485 179.087 177.584 0.030 0.000 1.178 228 A CA 1.557 53.609 52.037 0.026 0.000 0.640 228 A CB -0.046 18.967 19.000 0.021 0.000 0.825 228 A HN 0.379 nan 8.150 nan 0.000 0.447 229 K N -3.595 116.824 120.400 0.032 0.000 2.582 229 K HA 0.430 4.746 4.320 -0.006 0.000 0.204 229 K C 0.806 177.445 176.600 0.065 0.000 1.221 229 K CA 0.637 56.952 56.287 0.047 0.000 1.048 229 K CB 0.199 32.726 32.500 0.046 0.000 1.011 229 K HN 0.838 nan 8.250 nan 0.000 0.597 230 G N 0.377 109.210 108.800 0.055 0.000 2.241 230 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.244 230 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.244 230 G C 0.206 175.152 174.900 0.077 0.000 0.998 230 G CA -0.038 45.100 45.100 0.063 0.000 0.621 230 G HN 0.958 nan 8.290 nan 0.000 0.519 231 A N -1.560 121.317 122.820 0.095 0.000 2.586 231 A HA 0.939 5.255 4.320 -0.006 0.000 0.291 231 A C -0.226 177.392 177.584 0.057 0.000 1.062 231 A CA 0.835 52.941 52.037 0.115 0.000 0.666 231 A CB 0.684 19.790 19.000 0.178 0.000 1.281 231 A HN 1.968 nan 8.150 nan 0.000 0.421 232 T N -1.528 113.047 114.554 0.035 0.000 2.888 232 T HA 0.737 5.083 4.350 -0.006 0.000 0.284 232 T C -0.009 174.681 174.700 -0.018 0.000 1.017 232 T CA 0.410 62.428 62.100 -0.137 0.000 1.022 232 T CB 1.115 69.935 68.868 -0.080 0.000 1.013 232 T HN 1.666 nan 8.240 nan 0.000 0.465 233 Y N -0.768 119.456 120.300 -0.128 0.000 2.466 233 Y HA 0.287 4.834 4.550 -0.005 0.000 0.285 233 Y C 1.464 177.322 175.900 -0.070 0.000 1.088 233 Y CA -0.726 57.289 58.100 -0.142 0.000 1.039 233 Y CB -0.287 38.036 38.460 -0.228 0.000 1.363 233 Y HN 0.514 nan 8.280 nan 0.000 0.570 234 Y N 2.282 122.590 120.300 0.014 0.000 2.200 234 Y HA 0.091 4.637 4.550 -0.007 0.000 0.290 234 Y C 2.618 178.556 175.900 0.064 0.000 1.137 234 Y CA 1.441 59.589 58.100 0.081 0.000 1.163 234 Y CB -0.980 37.489 38.460 0.015 0.000 0.988 234 Y HN 0.329 nan 8.280 nan 0.000 0.518 235 G N -0.756 108.141 108.800 0.162 0.000 2.421 235 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.216 235 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.216 235 G C 1.949 176.911 174.900 0.103 0.000 1.171 235 G CA 1.190 46.357 45.100 0.111 0.000 0.775 235 G HN 0.342 nan 8.290 nan 0.000 0.543 236 V N 1.264 121.232 119.914 0.089 0.000 2.427 236 V HA 0.032 4.148 4.120 -0.006 0.000 0.248 236 V C 3.133 179.291 176.094 0.107 0.000 1.051 236 V CA 2.364 64.704 62.300 0.066 0.000 1.048 236 V CB -0.579 31.268 31.823 0.041 0.000 0.666 236 V HN 0.437 nan 8.190 nan 0.000 0.456 237 A N -0.426 122.501 122.820 0.180 0.000 1.883 237 A HA -0.269 4.047 4.320 -0.006 0.000 0.217 237 A C 2.189 179.929 177.584 0.261 0.000 1.186 237 A CA 2.536 54.734 52.037 0.267 0.000 0.624 237 A CB -0.680 18.518 19.000 0.331 0.000 0.822 237 A HN 0.584 nan 8.150 nan 0.000 0.444 238 M N 0.213 119.933 119.600 0.200 0.000 2.117 238 M HA -0.035 4.441 4.480 -0.006 0.000 0.262 238 M C 1.981 178.359 176.300 0.130 0.000 1.065 238 M CA 1.848 57.239 55.300 0.151 0.000 1.114 238 M CB -0.790 31.880 32.600 0.116 0.000 1.361 238 M HN 0.347 nan 8.290 nan 0.000 0.408 239 G N -0.291 108.572 108.800 0.106 0.000 2.418 239 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.217 239 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.217 239 G C 1.476 176.424 174.900 0.081 0.000 1.158 239 G CA 1.031 46.176 45.100 0.075 0.000 0.771 239 G HN 0.487 nan 8.290 nan 0.000 0.545 240 L N 0.644 121.918 121.223 0.085 0.000 2.083 240 L HA -0.022 4.314 4.340 -0.006 0.000 0.209 240 L C 3.378 180.387 176.870 0.232 0.000 1.083 240 L CA 0.981 55.849 54.840 0.047 0.000 0.752 240 L CB -0.333 41.613 42.059 -0.188 0.000 0.899 240 L HN 0.294 nan 8.230 nan 0.000 0.433 241 A N 0.065 123.090 122.820 0.340 0.000 1.898 241 A HA -0.240 4.076 4.320 -0.006 0.000 0.216 241 A C 2.335 180.033 177.584 0.190 0.000 1.181 241 A CA 1.708 53.933 52.037 0.313 0.000 0.620 241 A CB -0.454 18.657 19.000 0.186 0.000 0.819 241 A HN 0.284 nan 8.150 nan 0.000 0.442 242 R N 0.401 120.984 120.500 0.139 0.000 2.083 242 R HA -0.074 4.263 4.340 -0.006 0.000 0.237 242 R C 1.715 178.077 176.300 0.103 0.000 1.137 242 R CA 2.056 58.217 56.100 0.101 0.000 0.951 242 R CB -0.863 29.483 30.300 0.077 0.000 0.851 242 R HN 0.546 nan 8.270 nan 0.000 0.434 243 I N -0.200 120.432 120.570 0.104 0.000 2.286 243 I HA -0.254 3.912 4.170 -0.006 0.000 0.248 243 I C 1.848 178.038 176.117 0.121 0.000 1.115 243 I CA 1.777 63.131 61.300 0.089 0.000 1.392 243 I CB -0.381 37.660 38.000 0.069 0.000 1.065 243 I HN 0.235 nan 8.210 nan 0.000 0.418 244 T N -0.234 114.437 114.554 0.194 0.000 2.777 244 T HA -0.217 4.129 4.350 -0.006 0.000 0.266 244 T C 1.807 176.685 174.700 0.296 0.000 1.040 244 T CA 1.422 63.699 62.100 0.295 0.000 1.141 244 T CB -0.211 68.899 68.868 0.404 0.000 0.868 244 T HN 0.431 nan 8.240 nan 0.000 0.444 245 E N 1.032 121.356 120.200 0.207 0.000 2.058 245 E HA -0.158 4.189 4.350 -0.006 0.000 0.194 245 E C 2.425 179.099 176.600 0.123 0.000 0.997 245 E CA 1.099 57.598 56.400 0.164 0.000 0.801 245 E CB -0.233 29.532 29.700 0.108 0.000 0.746 245 E HN 0.462 nan 8.360 nan 0.000 0.450 246 A N 0.956 123.827 122.820 0.084 0.000 1.940 246 A HA -0.184 4.132 4.320 -0.006 0.000 0.219 246 A C 2.136 179.725 177.584 0.008 0.000 1.176 246 A CA 1.434 53.497 52.037 0.043 0.000 0.631 246 A CB -0.591 18.428 19.000 0.032 0.000 0.814 246 A HN 0.346 nan 8.150 nan 0.000 0.446 247 I N -2.173 118.384 120.570 -0.022 0.000 2.133 247 I HA -0.199 3.968 4.170 -0.006 0.000 0.238 247 I C 2.110 178.086 176.117 -0.235 0.000 1.074 247 I CA 1.390 62.580 61.300 -0.182 0.000 1.342 247 I CB -0.383 37.422 38.000 -0.325 0.000 1.053 247 I HN 0.293 nan 8.210 nan 0.000 0.404 248 F N 0.637 120.609 119.950 0.035 0.000 2.407 248 F HA -0.012 4.511 4.527 -0.006 0.000 0.299 248 F C 2.035 177.846 175.800 0.019 0.000 1.097 248 F CA 0.760 58.776 58.000 0.026 0.000 1.422 248 F CB -0.170 38.848 39.000 0.029 0.000 1.067 248 F HN -0.081 nan 8.300 nan 0.000 0.539 249 R N 0.258 120.844 120.500 0.144 0.000 2.388 249 R HA 0.061 4.397 4.340 -0.006 0.000 0.247 249 R C 0.053 176.378 176.300 0.041 0.000 0.931 249 R CA -0.117 56.035 56.100 0.087 0.000 1.082 249 R CB -1.175 29.171 30.300 0.076 0.000 1.135 249 R HN 0.120 nan 8.270 nan 0.000 0.525 250 N N 2.166 120.873 118.700 0.012 0.000 2.686 250 N HA -0.195 4.541 4.740 -0.006 0.000 0.261 250 N C 0.310 175.818 175.510 -0.003 0.000 1.001 250 N CA 0.635 53.678 53.050 -0.012 0.000 0.764 250 N CB -0.540 37.941 38.487 -0.009 0.000 0.898 250 N HN 0.390 nan 8.380 nan 0.000 0.544 251 E N 0.117 120.318 120.200 0.001 0.000 2.230 251 E HA -0.066 4.281 4.350 -0.006 0.000 0.192 251 E C -0.184 176.417 176.600 0.001 0.000 0.987 251 E CA 0.436 56.841 56.400 0.007 0.000 0.841 251 E CB 0.090 29.799 29.700 0.016 0.000 0.783 251 E HN 0.475 nan 8.360 nan 0.000 0.481 252 D N 0.057 120.454 120.400 -0.005 0.000 2.772 252 D HA -0.172 4.464 4.640 -0.006 0.000 0.233 252 D C -0.593 175.706 176.300 -0.002 0.000 1.143 252 D CA 1.010 55.006 54.000 -0.007 0.000 0.700 252 D CB -1.334 39.461 40.800 -0.008 0.000 1.076 252 D HN 0.230 nan 8.370 nan 0.000 0.430 253 A N -0.269 122.553 122.820 0.003 0.000 2.354 253 A HA 0.530 4.846 4.320 -0.006 0.000 0.269 253 A C 0.569 178.157 177.584 0.006 0.000 1.109 253 A CA -0.421 51.620 52.037 0.008 0.000 0.800 253 A CB 1.081 20.091 19.000 0.016 0.000 1.045 253 A HN 0.078 nan 8.150 nan 0.000 0.489 254 V N 3.847 123.765 119.914 0.006 0.000 2.408 254 V HA 0.343 4.459 4.120 -0.006 0.000 0.267 254 V C -0.009 176.093 176.094 0.013 0.000 1.047 254 V CA 0.320 62.622 62.300 0.004 0.000 0.937 254 V CB -0.096 31.724 31.823 -0.005 0.000 0.999 254 V HN 0.668 nan 8.190 nan 0.000 0.472 255 L N 4.113 125.346 121.223 0.015 0.000 2.388 255 L HA 0.568 4.904 4.340 -0.006 0.000 0.264 255 L C 0.212 177.096 176.870 0.023 0.000 0.998 255 L CA -0.746 54.108 54.840 0.024 0.000 0.817 255 L CB 2.748 44.824 42.059 0.029 0.000 1.338 255 L HN 0.642 nan 8.230 nan 0.000 0.414 256 T N 0.256 114.828 114.554 0.030 0.000 2.723 256 T HA 0.536 4.883 4.350 -0.006 0.000 0.297 256 T C -0.200 174.517 174.700 0.028 0.000 0.925 256 T CA -0.583 61.534 62.100 0.029 0.000 1.030 256 T CB 0.576 69.466 68.868 0.038 0.000 0.905 256 T HN 0.466 nan 8.240 nan 0.000 0.502 257 V N 0.083 120.013 119.914 0.027 0.000 3.141 257 V HA 0.793 4.910 4.120 -0.006 0.000 0.312 257 V C 0.032 176.153 176.094 0.046 0.000 1.157 257 V CA -1.207 61.112 62.300 0.032 0.000 1.041 257 V CB 1.706 33.552 31.823 0.039 0.000 1.071 257 V HN 0.784 nan 8.190 nan 0.000 0.441 258 S N 1.310 117.054 115.700 0.074 0.000 2.455 258 S HA 0.732 5.198 4.470 -0.006 0.000 0.278 258 S C -0.014 174.697 174.600 0.184 0.000 1.216 258 S CA 0.335 58.618 58.200 0.139 0.000 1.055 258 S CB -0.649 62.657 63.200 0.177 0.000 0.939 258 S HN 1.773 nan 8.310 nan 0.000 0.494 259 A N 4.472 127.268 122.820 -0.039 0.000 2.423 259 A HA 0.721 5.038 4.320 -0.006 0.000 0.304 259 A C -0.872 176.170 177.584 -0.903 0.000 1.104 259 A CA -0.841 50.970 52.037 -0.377 0.000 0.757 259 A CB 0.985 19.870 19.000 -0.193 0.000 1.313 259 A HN 0.780 nan 8.150 nan 0.000 0.423 260 L N 1.594 121.974 121.223 -1.406 0.000 2.360 260 L HA 0.419 4.756 4.340 -0.006 0.000 0.276 260 L C -0.666 175.904 176.870 -0.499 0.000 1.121 260 L CA 0.309 54.459 54.840 -1.150 0.000 0.845 260 L CB -0.062 41.270 42.059 -1.211 0.000 1.143 260 L HN 0.537 nan 8.230 nan 0.000 0.452 261 L N 5.845 126.895 121.223 -0.288 0.000 2.307 261 L HA 0.425 4.761 4.340 -0.006 0.000 0.282 261 L C 0.212 177.027 176.870 -0.090 0.000 1.051 261 L CA -0.316 54.459 54.840 -0.109 0.000 0.804 261 L CB 0.975 43.050 42.059 0.027 0.000 1.197 261 L HN 0.642 nan 8.230 nan 0.000 0.431 262 E N 2.516 122.679 120.200 -0.061 0.000 4.044 262 E HA 0.304 4.650 4.350 -0.006 0.000 0.216 262 E C 0.630 177.223 176.600 -0.012 0.000 1.104 262 E CA 0.101 56.481 56.400 -0.033 0.000 1.383 262 E CB 1.174 30.849 29.700 -0.042 0.000 1.195 262 E HN 1.026 nan 8.360 nan 0.000 0.442 263 G N 1.291 110.093 108.800 0.005 0.000 2.481 263 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.200 263 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.200 263 G C 0.142 175.036 174.900 -0.009 0.000 1.012 263 G CA -0.718 44.383 45.100 0.001 0.000 0.676 263 G HN 0.268 nan 8.290 nan 0.000 0.488 264 E N 0.016 120.206 120.200 -0.016 0.000 2.413 264 E HA 0.482 4.828 4.350 -0.006 0.000 0.263 264 E C 0.468 177.094 176.600 0.043 0.000 1.015 264 E CA -0.000 56.350 56.400 -0.083 0.000 0.916 264 E CB -0.055 29.611 29.700 -0.057 0.000 0.947 264 E HN 0.493 nan 8.360 nan 0.000 0.440 265 Y N 0.564 120.816 120.300 -0.080 0.000 4.538 265 Y HA -0.356 4.191 4.550 -0.005 0.000 0.225 265 Y C 0.191 176.105 175.900 0.024 0.000 1.074 265 Y CA 1.057 59.100 58.100 -0.095 0.000 1.942 265 Y CB -2.381 35.926 38.460 -0.255 0.000 1.618 265 Y HN 0.785 nan 8.280 nan 0.000 0.642 266 E N -1.650 118.607 120.200 0.095 0.000 2.637 266 E HA -0.242 4.104 4.350 -0.006 0.000 0.265 266 E C -0.176 176.494 176.600 0.117 0.000 1.073 266 E CA 0.939 57.390 56.400 0.085 0.000 0.778 266 E CB -0.642 29.101 29.700 0.072 0.000 1.362 266 E HN 0.556 nan 8.360 nan 0.000 0.413 267 E N 0.374 120.662 120.200 0.147 0.000 2.312 267 E HA 0.519 4.865 4.350 -0.006 0.000 0.267 267 E C -0.151 176.494 176.600 0.076 0.000 0.894 267 E CA -0.408 56.065 56.400 0.123 0.000 0.773 267 E CB 1.717 31.525 29.700 0.180 0.000 1.241 267 E HN 0.156 nan 8.360 nan 0.000 0.432 268 E N 0.169 120.397 120.200 0.048 0.000 2.393 268 E HA 0.241 4.587 4.350 -0.006 0.000 0.273 268 E C -1.241 175.383 176.600 0.040 0.000 0.918 268 E CA -0.818 55.604 56.400 0.036 0.000 0.773 268 E CB 1.568 31.293 29.700 0.043 0.000 1.275 268 E HN 0.373 nan 8.360 nan 0.000 0.451 269 D N 0.628 121.066 120.400 0.063 0.000 2.697 269 D HA -0.161 4.475 4.640 -0.006 0.000 0.238 269 D C -1.734 174.631 176.300 0.109 0.000 1.152 269 D CA 0.782 54.879 54.000 0.162 0.000 0.666 269 D CB -0.527 40.379 40.800 0.177 0.000 1.037 269 D HN 0.219 nan 8.370 nan 0.000 0.423 270 V N 1.148 121.105 119.914 0.073 0.000 2.924 270 V HA 0.449 4.566 4.120 -0.006 0.000 0.300 270 V C -1.361 174.771 176.094 0.064 0.000 1.227 270 V CA -0.926 61.386 62.300 0.021 0.000 0.954 270 V CB 1.493 33.274 31.823 -0.070 0.000 1.055 270 V HN 0.070 nan 8.190 nan 0.000 0.429 271 Y N 6.075 126.398 120.300 0.037 0.000 2.316 271 Y HA 0.758 5.304 4.550 -0.007 0.000 0.331 271 Y C 0.327 176.204 175.900 -0.040 0.000 1.083 271 Y CA 0.242 58.343 58.100 0.002 0.000 1.206 271 Y CB 1.553 40.039 38.460 0.043 0.000 1.195 271 Y HN 0.694 nan 8.280 nan 0.000 0.497 272 I N 1.059 121.658 120.570 0.048 0.000 2.984 272 I HA 0.510 4.676 4.170 -0.006 0.000 0.303 272 I C -0.431 175.707 176.117 0.034 0.000 1.381 272 I CA -0.878 60.423 61.300 0.001 0.000 0.988 272 I CB 1.933 39.857 38.000 -0.127 0.000 1.307 272 I HN 0.658 nan 8.210 nan 0.000 0.460 273 G N 4.640 113.463 108.800 0.037 0.000 2.354 273 G HA2 0.520 4.476 3.960 -0.006 0.000 0.266 273 G HA3 0.520 4.476 3.960 -0.006 0.000 0.266 273 G C -0.762 174.182 174.900 0.073 0.000 1.242 273 G CA 0.063 45.196 45.100 0.056 0.000 0.923 273 G HN 0.829 nan 8.290 nan 0.000 0.476 274 V N 0.174 120.109 119.914 0.034 0.000 3.147 274 V HA 0.731 4.847 4.120 -0.006 0.000 0.306 274 V C -2.683 173.416 176.094 0.008 0.000 1.209 274 V CA -2.740 59.553 62.300 -0.012 0.000 1.023 274 V CB 2.281 34.096 31.823 -0.014 0.000 1.059 274 V HN 0.561 nan 8.190 nan 0.000 0.435 275 P HA 0.474 nan 4.420 nan 0.000 0.268 275 P C -0.522 176.788 177.300 0.018 0.000 1.204 275 P CA 0.510 63.616 63.100 0.010 0.000 0.768 275 P CB 1.223 32.919 31.700 -0.006 0.000 0.842 276 A N 3.240 126.065 122.820 0.008 0.000 2.515 276 A HA 0.499 4.815 4.320 -0.006 0.000 0.298 276 A C -0.845 176.736 177.584 -0.004 0.000 1.059 276 A CA -0.715 51.322 52.037 0.000 0.000 0.698 276 A CB 1.407 20.404 19.000 -0.005 0.000 1.289 276 A HN 0.270 nan 8.150 nan 0.000 0.404 277 V N 3.238 123.146 119.914 -0.011 0.000 2.455 277 V HA 0.259 4.375 4.120 -0.006 0.000 0.273 277 V C -0.309 175.778 176.094 -0.010 0.000 1.045 277 V CA -0.088 62.206 62.300 -0.011 0.000 0.976 277 V CB 0.650 32.463 31.823 -0.017 0.000 0.993 277 V HN 0.580 nan 8.190 nan 0.000 0.475 278 I N 5.929 126.496 120.570 -0.006 0.000 2.378 278 I HA 0.550 4.716 4.170 -0.006 0.000 0.291 278 I C -0.019 176.087 176.117 -0.018 0.000 0.992 278 I CA -0.335 60.959 61.300 -0.009 0.000 1.154 278 I CB 1.447 39.448 38.000 0.002 0.000 1.315 278 I HN 0.879 nan 8.210 nan 0.000 0.448 279 N N 4.735 123.415 118.700 -0.033 0.000 3.418 279 N HA 0.318 5.055 4.740 -0.006 0.000 0.316 279 N C 0.462 175.920 175.510 -0.086 0.000 1.601 279 N CA -0.777 52.245 53.050 -0.046 0.000 0.805 279 N CB 0.641 39.107 38.487 -0.034 0.000 1.873 279 N HN 0.176 nan 8.380 nan 0.000 0.615 280 R N -0.527 119.916 120.500 -0.096 0.000 2.249 280 R HA 0.074 4.410 4.340 -0.006 0.000 0.230 280 R C 0.396 176.606 176.300 -0.149 0.000 1.121 280 R CA 1.504 57.510 56.100 -0.156 0.000 0.997 280 R CB -0.984 29.249 30.300 -0.111 0.000 0.867 280 R HN 0.701 nan 8.270 nan 0.000 0.465 281 N N -0.946 117.697 118.700 -0.094 0.000 2.280 281 N HA 0.190 4.926 4.740 -0.006 0.000 0.192 281 N C 0.046 175.524 175.510 -0.054 0.000 1.109 281 N CA 0.721 53.728 53.050 -0.072 0.000 0.855 281 N CB 1.058 39.517 38.487 -0.047 0.000 0.974 281 N HN 0.376 nan 8.380 nan 0.000 0.482 282 G N 0.355 109.118 108.800 -0.061 0.000 2.501 282 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.213 282 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.213 282 G C -0.608 174.284 174.900 -0.013 0.000 1.158 282 G CA -0.519 44.565 45.100 -0.027 0.000 1.079 282 G HN 0.088 nan 8.290 nan 0.000 0.586 283 I N 2.514 123.087 120.570 0.006 0.000 2.421 283 I HA 0.239 4.405 4.170 -0.006 0.000 0.291 283 I C 1.859 177.967 176.117 -0.016 0.000 1.089 283 I CA -0.083 61.214 61.300 -0.006 0.000 1.354 283 I CB 1.189 39.183 38.000 -0.010 0.000 1.413 283 I HN 0.635 nan 8.210 nan 0.000 0.513 284 R N 6.218 126.707 120.500 -0.020 0.000 2.073 284 R HA -0.022 4.314 4.340 -0.006 0.000 0.229 284 R C 0.170 176.454 176.300 -0.027 0.000 1.120 284 R CA 1.131 57.217 56.100 -0.022 0.000 0.967 284 R CB 0.238 30.525 30.300 -0.022 0.000 0.862 284 R HN 0.883 nan 8.270 nan 0.000 0.436 285 N N -1.844 116.838 118.700 -0.030 0.000 2.935 285 N HA 0.027 4.763 4.740 -0.006 0.000 0.248 285 N C -1.358 174.131 175.510 -0.036 0.000 1.276 285 N CA -0.653 52.374 53.050 -0.038 0.000 0.906 285 N CB 1.605 40.069 38.487 -0.038 0.000 1.564 285 N HN -0.210 nan 8.380 nan 0.000 0.500 286 V N 0.919 120.809 119.914 -0.041 0.000 2.686 286 V HA 0.175 4.292 4.120 -0.006 0.000 0.295 286 V C 0.325 176.405 176.094 -0.023 0.000 1.055 286 V CA -0.506 61.784 62.300 -0.017 0.000 1.050 286 V CB 1.311 33.134 31.823 -0.000 0.000 0.984 286 V HN 0.462 nan 8.190 nan 0.000 0.482 287 V N 4.556 124.471 119.914 0.001 0.000 2.432 287 V HA 0.280 4.396 4.120 -0.006 0.000 0.275 287 V C 0.217 176.290 176.094 -0.034 0.000 1.043 287 V CA -0.407 61.877 62.300 -0.027 0.000 0.925 287 V CB 1.310 33.121 31.823 -0.020 0.000 0.985 287 V HN 0.935 nan 8.190 nan 0.000 0.466 288 E N 5.116 125.212 120.200 -0.172 0.000 2.055 288 E HA 0.499 4.846 4.350 -0.006 0.000 0.274 288 E C -0.471 175.972 176.600 -0.262 0.000 0.949 288 E CA -0.438 55.706 56.400 -0.427 0.000 0.775 288 E CB 0.936 30.325 29.700 -0.520 0.000 1.097 288 E HN 0.751 nan 8.360 nan 0.000 0.404 289 I N 1.434 121.925 120.570 -0.132 0.000 2.707 289 I HA 0.679 4.845 4.170 -0.006 0.000 0.309 289 I C -2.321 173.766 176.117 -0.051 0.000 1.001 289 I CA -2.738 58.523 61.300 -0.066 0.000 1.129 289 I CB 1.547 39.526 38.000 -0.035 0.000 1.308 289 I HN 0.299 nan 8.210 nan 0.000 0.466 290 P HA 0.368 nan 4.420 nan 0.000 0.276 290 P C -1.159 176.149 177.300 0.013 0.000 1.230 290 P CA -0.106 62.980 63.100 -0.024 0.000 0.776 290 P CB 1.303 32.991 31.700 -0.019 0.000 0.888 291 L N 2.971 124.208 121.223 0.022 0.000 2.346 291 L HA 0.371 4.707 4.340 -0.006 0.000 0.274 291 L C 0.990 177.882 176.870 0.038 0.000 1.007 291 L CA -1.065 53.796 54.840 0.035 0.000 0.818 291 L CB 1.608 43.685 42.059 0.030 0.000 1.284 291 L HN 0.429 nan 8.230 nan 0.000 0.424 292 N N 0.242 118.972 118.700 0.049 0.000 2.327 292 N HA 0.021 4.757 4.740 -0.006 0.000 0.257 292 N C 0.294 175.830 175.510 0.043 0.000 1.281 292 N CA -0.345 52.732 53.050 0.046 0.000 0.942 292 N CB 0.466 38.987 38.487 0.056 0.000 1.199 292 N HN 0.460 nan 8.380 nan 0.000 0.532 293 D N -0.603 119.818 120.400 0.036 0.000 2.123 293 D HA -0.211 4.425 4.640 -0.006 0.000 0.196 293 D C 1.292 177.614 176.300 0.036 0.000 0.992 293 D CA 1.335 55.355 54.000 0.033 0.000 0.833 293 D CB -0.097 40.718 40.800 0.024 0.000 0.954 293 D HN 0.842 nan 8.370 nan 0.000 0.455 294 E N 0.981 121.203 120.200 0.035 0.000 2.077 294 E HA -0.203 4.143 4.350 -0.006 0.000 0.193 294 E C 1.720 178.345 176.600 0.041 0.000 0.989 294 E CA 1.093 57.511 56.400 0.031 0.000 0.800 294 E CB 0.129 29.848 29.700 0.032 0.000 0.746 294 E HN 0.275 nan 8.360 nan 0.000 0.452 295 E N 0.166 120.398 120.200 0.052 0.000 2.072 295 E HA -0.188 4.159 4.350 -0.006 0.000 0.190 295 E C 2.285 178.940 176.600 0.092 0.000 0.982 295 E CA 1.135 57.570 56.400 0.058 0.000 0.803 295 E CB -0.006 29.723 29.700 0.048 0.000 0.755 295 E HN 0.350 nan 8.360 nan 0.000 0.453 296 Q N 0.377 120.226 119.800 0.082 0.000 2.061 296 Q HA -0.159 4.177 4.340 -0.006 0.000 0.204 296 Q C 2.386 178.464 176.000 0.131 0.000 0.984 296 Q CA 1.617 57.486 55.803 0.109 0.000 0.846 296 Q CB -0.099 28.686 28.738 0.078 0.000 0.902 296 Q HN 0.106 nan 8.270 nan 0.000 0.421 297 S N 0.938 116.690 115.700 0.087 0.000 2.353 297 S HA -0.168 4.298 4.470 -0.006 0.000 0.222 297 S C 1.784 176.440 174.600 0.092 0.000 1.035 297 S CA 1.393 59.636 58.200 0.072 0.000 1.025 297 S CB -0.144 63.075 63.200 0.031 0.000 0.902 297 S HN 0.289 nan 8.310 nan 0.000 0.440 298 K N 0.056 120.506 120.400 0.083 0.000 2.097 298 K HA -0.009 4.307 4.320 -0.006 0.000 0.205 298 K C 1.863 178.536 176.600 0.122 0.000 1.050 298 K CA 1.098 57.436 56.287 0.085 0.000 0.938 298 K CB -0.280 32.241 32.500 0.035 0.000 0.718 298 K HN 0.280 nan 8.250 nan 0.000 0.442 299 F N 1.672 121.622 119.950 -0.000 0.000 2.134 299 F HA -0.189 4.328 4.527 -0.016 0.000 0.299 299 F C 2.210 178.007 175.800 -0.005 0.000 1.097 299 F CA 1.392 59.372 58.000 -0.034 0.000 1.264 299 F CB -0.240 38.708 39.000 -0.086 0.000 1.001 299 F HN -0.025 nan 8.300 nan 0.000 0.479 300 A N -0.950 121.974 122.820 0.174 0.000 1.933 300 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 300 A C 1.984 179.574 177.584 0.011 0.000 1.175 300 A CA 1.971 54.063 52.037 0.092 0.000 0.628 300 A CB -1.333 17.745 19.000 0.130 0.000 0.814 300 A HN 0.647 nan 8.150 nan 0.000 0.444 301 H N -0.516 118.524 119.070 -0.049 0.000 2.387 301 H HA -0.062 4.501 4.556 0.013 0.000 0.299 301 H C 2.385 177.645 175.328 -0.113 0.000 1.090 301 H CA 1.894 57.905 56.048 -0.061 0.000 1.332 301 H CB -0.125 29.617 29.762 -0.033 0.000 1.386 301 H HN 0.403 nan 8.280 nan 0.000 0.516 302 S N -0.682 114.912 115.700 -0.177 0.000 2.355 302 S HA -0.119 4.348 4.470 -0.006 0.000 0.222 302 S C 2.390 176.782 174.600 -0.347 0.000 1.031 302 S CA 1.045 59.075 58.200 -0.284 0.000 0.993 302 S CB -0.736 62.285 63.200 -0.298 0.000 0.859 302 S HN 0.642 nan 8.310 nan 0.000 0.453 303 A N 1.630 124.202 122.820 -0.412 0.000 1.883 303 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 303 A C 2.111 179.562 177.584 -0.222 0.000 1.186 303 A CA 2.070 53.909 52.037 -0.330 0.000 0.624 303 A CB -0.800 18.025 19.000 -0.292 0.000 0.822 303 A HN 0.647 nan 8.150 nan 0.000 0.444 304 K N -0.969 119.312 120.400 -0.198 0.000 2.063 304 K HA -0.154 4.163 4.320 -0.006 0.000 0.208 304 K C 2.006 178.485 176.600 -0.201 0.000 1.048 304 K CA 1.913 58.101 56.287 -0.164 0.000 0.928 304 K CB -0.420 32.003 32.500 -0.129 0.000 0.713 304 K HN 0.431 nan 8.250 nan 0.000 0.442 305 T N 1.959 116.339 114.554 -0.290 0.000 2.684 305 T HA -0.142 4.204 4.350 -0.006 0.000 0.267 305 T C 1.803 176.391 174.700 -0.186 0.000 1.036 305 T CA 1.586 63.527 62.100 -0.266 0.000 1.148 305 T CB -0.152 68.520 68.868 -0.328 0.000 0.863 305 T HN 0.175 nan 8.240 nan 0.000 0.436 306 L N 0.276 121.386 121.223 -0.188 0.000 2.027 306 L HA -0.075 4.261 4.340 -0.006 0.000 0.206 306 L C 2.677 179.447 176.870 -0.167 0.000 1.074 306 L CA 1.398 56.141 54.840 -0.163 0.000 0.745 306 L CB -0.441 41.521 42.059 -0.162 0.000 0.898 306 L HN 0.197 nan 8.230 nan 0.000 0.433 307 K N -0.198 120.102 120.400 -0.167 0.000 2.097 307 K HA -0.164 4.152 4.320 -0.006 0.000 0.206 307 K C 1.688 178.211 176.600 -0.127 0.000 1.049 307 K CA 1.352 57.544 56.287 -0.159 0.000 0.933 307 K CB -0.148 32.276 32.500 -0.128 0.000 0.717 307 K HN 0.255 nan 8.250 nan 0.000 0.442 308 D N 0.991 121.323 120.400 -0.114 0.000 2.117 308 D HA -0.110 4.526 4.640 -0.006 0.000 0.197 308 D C 1.846 178.097 176.300 -0.083 0.000 0.987 308 D CA 0.974 54.921 54.000 -0.088 0.000 0.829 308 D CB -0.109 40.640 40.800 -0.084 0.000 0.961 308 D HN 0.168 nan 8.370 nan 0.000 0.460 309 I N 0.579 121.091 120.570 -0.096 0.000 2.252 309 I HA -0.238 3.928 4.170 -0.006 0.000 0.245 309 I C 2.345 178.411 176.117 -0.086 0.000 1.102 309 I CA 0.806 62.056 61.300 -0.083 0.000 1.385 309 I CB -0.194 37.755 38.000 -0.085 0.000 1.064 309 I HN -0.020 nan 8.210 nan 0.000 0.414 310 M N 0.347 119.874 119.600 -0.122 0.000 2.213 310 M HA -0.131 4.345 4.480 -0.006 0.000 0.263 310 M C 2.483 178.731 176.300 -0.086 0.000 1.062 310 M CA 1.757 56.974 55.300 -0.137 0.000 1.105 310 M CB -0.633 31.809 32.600 -0.263 0.000 1.385 310 M HN 0.238 nan 8.290 nan 0.000 0.417 311 A N 1.153 123.927 122.820 -0.077 0.000 2.019 311 A HA -0.178 4.138 4.320 -0.006 0.000 0.219 311 A C 2.056 179.625 177.584 -0.025 0.000 1.164 311 A CA 1.806 53.817 52.037 -0.044 0.000 0.644 311 A CB -0.729 18.246 19.000 -0.042 0.000 0.805 311 A HN 0.704 nan 8.150 nan 0.000 0.449 312 E N -0.349 119.833 120.200 -0.030 0.000 2.472 312 E HA 0.364 4.711 4.350 -0.006 0.000 0.196 312 E C 0.614 177.209 176.600 -0.008 0.000 1.033 312 E CA 0.327 56.717 56.400 -0.017 0.000 0.886 312 E CB -0.069 29.618 29.700 -0.022 0.000 0.944 312 E HN 0.387 nan 8.360 nan 0.000 0.492 313 A N 2.056 124.871 122.820 -0.009 0.000 2.395 313 A HA 0.045 4.362 4.320 -0.006 0.000 0.286 313 A C 0.994 178.596 177.584 0.030 0.000 1.193 313 A CA -0.368 51.674 52.037 0.007 0.000 0.852 313 A CB 0.593 19.594 19.000 0.002 0.000 1.118 313 A HN 0.151 nan 8.150 nan 0.000 0.524 314 E N 2.189 122.407 120.200 0.031 0.000 2.086 314 E HA -0.223 4.123 4.350 -0.006 0.000 0.200 314 E C 1.325 177.963 176.600 0.063 0.000 1.012 314 E CA 2.090 58.512 56.400 0.038 0.000 0.812 314 E CB 0.036 29.752 29.700 0.027 0.000 0.743 314 E HN 0.836 nan 8.360 nan 0.000 0.453 315 E N -0.219 120.035 120.200 0.089 0.000 2.338 315 E HA -0.037 4.309 4.350 -0.006 0.000 0.197 315 E C 0.591 177.336 176.600 0.242 0.000 1.007 315 E CA 0.060 56.550 56.400 0.150 0.000 0.849 315 E CB -0.027 29.791 29.700 0.197 0.000 0.774 315 E HN 0.064 nan 8.360 nan 0.000 0.506 316 L N 0.000 121.328 121.223 0.174 0.000 2.949 316 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 316 L CA 0.000 54.947 54.840 0.178 0.000 0.813 316 L CB 0.000 42.116 42.059 0.095 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502