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_B 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 EELK 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 0.000 175.808 175.800 0.014 0.000 0.967 4 F CA 0.000 58.008 58.000 0.014 0.000 1.383 4 F CB 0.000 39.007 39.000 0.011 0.000 1.145 5 K N 0.700 121.181 120.400 0.134 0.000 2.168 5 K HA 0.761 5.080 4.320 -0.001 0.000 0.258 5 K C 0.605 177.250 176.600 0.075 0.000 1.010 5 K CA -0.040 56.303 56.287 0.093 0.000 0.929 5 K CB 1.245 33.780 32.500 0.058 0.000 0.998 5 K HN 0.288 nan 8.250 nan 0.000 0.479 6 G N 0.971 109.800 108.800 0.049 0.000 2.494 6 G HA2 0.135 4.095 3.960 -0.001 0.000 0.270 6 G HA3 0.135 4.095 3.960 -0.001 0.000 0.270 6 G C -0.922 173.986 174.900 0.012 0.000 1.423 6 G CA -1.077 44.037 45.100 0.024 0.000 1.055 6 G HN 0.794 nan 8.290 nan 0.000 0.536 7 N N -0.165 118.503 118.700 -0.054 0.000 2.419 7 N HA 0.419 5.159 4.740 -0.001 0.000 0.277 7 N C -0.668 174.721 175.510 -0.202 0.000 1.006 7 N CA -0.374 52.592 53.050 -0.140 0.000 0.923 7 N CB 1.876 40.106 38.487 -0.428 0.000 1.140 7 N HN 0.363 nan 8.380 nan 0.000 0.488 8 K N 2.423 122.767 120.400 -0.093 0.000 2.426 8 K HA 0.445 4.764 4.320 -0.001 0.000 0.254 8 K C -1.671 174.934 176.600 0.008 0.000 0.936 8 K CA -0.585 55.666 56.287 -0.059 0.000 0.801 8 K CB 1.325 33.813 32.500 -0.019 0.000 1.139 8 K HN 0.197 nan 8.250 nan 0.000 0.424 9 V N 4.344 124.245 119.914 -0.023 0.000 2.459 9 V HA 0.386 4.506 4.120 -0.001 0.000 0.295 9 V C -0.625 175.485 176.094 0.027 0.000 1.029 9 V CA -0.875 61.459 62.300 0.056 0.000 0.874 9 V CB 1.783 33.652 31.823 0.076 0.000 0.985 9 V HN 0.542 nan 8.190 nan 0.000 0.438 10 V N 5.958 125.880 119.914 0.014 0.000 2.384 10 V HA 0.415 4.534 4.120 -0.001 0.000 0.287 10 V C -0.331 175.760 176.094 -0.005 0.000 1.020 10 V CA -0.589 61.692 62.300 -0.031 0.000 0.850 10 V CB 1.595 33.356 31.823 -0.103 0.000 0.987 10 V HN 0.669 nan 8.190 nan 0.000 0.436 11 L N 7.439 128.678 121.223 0.025 0.000 2.276 11 L HA 0.601 4.941 4.340 -0.001 0.000 0.286 11 L C -0.439 176.419 176.870 -0.020 0.000 1.061 11 L CA 0.368 55.241 54.840 0.054 0.000 0.807 11 L CB 0.791 42.929 42.059 0.133 0.000 1.177 11 L HN 0.540 nan 8.230 nan 0.000 0.429 12 I N 5.824 126.376 120.570 -0.031 0.000 2.354 12 I HA 0.648 4.817 4.170 -0.001 0.000 0.286 12 I C 0.368 176.469 176.117 -0.027 0.000 1.007 12 I CA -0.471 60.792 61.300 -0.061 0.000 1.167 12 I CB 1.139 39.095 38.000 -0.073 0.000 1.320 12 I HN 0.834 nan 8.210 nan 0.000 0.458 13 G N 4.268 113.055 108.800 -0.022 0.000 3.373 13 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.685 13 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.685 13 G C -0.750 174.157 174.900 0.013 0.000 1.166 13 G CA -0.850 44.252 45.100 0.003 0.000 1.063 13 G HN 0.713 nan 8.290 nan 0.000 0.481 14 N N 1.019 119.719 118.700 -0.000 0.000 2.535 14 N HA 0.471 5.211 4.740 -0.001 0.000 0.294 14 N C 1.228 176.726 175.510 -0.020 0.000 1.408 14 N CA 0.894 53.943 53.050 -0.002 0.000 0.927 14 N CB 0.138 38.615 38.487 -0.015 0.000 1.276 14 N HN 0.879 nan 8.380 nan 0.000 0.505 15 G N -0.670 108.119 108.800 -0.019 0.000 2.666 15 G HA2 0.439 4.399 3.960 -0.001 0.000 0.207 15 G HA3 0.439 4.399 3.960 -0.001 0.000 0.207 15 G C 1.031 175.873 174.900 -0.096 0.000 1.481 15 G CA 0.146 45.216 45.100 -0.050 0.000 1.071 15 G HN 0.300 nan 8.290 nan 0.000 0.572 16 A N -1.375 121.350 122.820 -0.158 0.000 1.883 16 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 16 A C 2.552 180.021 177.584 -0.191 0.000 1.186 16 A CA 2.406 54.230 52.037 -0.354 0.000 0.624 16 A CB -0.908 17.811 19.000 -0.468 0.000 0.822 16 A HN 0.452 nan 8.150 nan 0.000 0.444 17 V N -0.264 119.640 119.914 -0.016 0.000 2.270 17 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 17 V C 2.853 179.015 176.094 0.112 0.000 1.043 17 V CA 1.971 64.324 62.300 0.088 0.000 1.014 17 V CB -1.534 30.342 31.823 0.088 0.000 0.645 17 V HN 0.613 nan 8.190 nan 0.000 0.447 18 G N 0.262 109.111 108.800 0.082 0.000 2.421 18 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.216 18 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.216 18 G C 1.900 176.894 174.900 0.157 0.000 1.171 18 G CA 1.469 46.648 45.100 0.132 0.000 0.775 18 G HN 0.634 nan 8.290 nan 0.000 0.543 19 S N 0.282 116.023 115.700 0.068 0.000 2.402 19 S HA -0.035 4.434 4.470 -0.001 0.000 0.229 19 S C 2.403 177.075 174.600 0.120 0.000 1.021 19 S CA 1.695 59.925 58.200 0.051 0.000 0.974 19 S CB -0.312 62.870 63.200 -0.031 0.000 0.800 19 S HN 0.202 nan 8.310 nan 0.000 0.484 20 S N 0.706 116.494 115.700 0.146 0.000 2.383 20 S HA -0.010 4.459 4.470 -0.001 0.000 0.227 20 S C 1.496 176.288 174.600 0.320 0.000 1.026 20 S CA 1.113 59.481 58.200 0.280 0.000 0.981 20 S CB -0.642 62.737 63.200 0.299 0.000 0.818 20 S HN 0.714 nan 8.310 nan 0.000 0.472 21 Y N 2.606 122.999 120.300 0.154 0.000 2.181 21 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 21 Y C 2.359 178.329 175.900 0.117 0.000 1.146 21 Y CA 0.901 59.076 58.100 0.125 0.000 1.164 21 Y CB -0.902 37.614 38.460 0.093 0.000 0.982 21 Y HN 0.194 nan 8.280 nan 0.000 0.515 22 A N 0.038 122.866 122.820 0.014 0.000 1.908 22 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 22 A C 2.179 179.777 177.584 0.022 0.000 1.181 22 A CA 1.725 53.718 52.037 -0.075 0.000 0.627 22 A CB -1.550 17.469 19.000 0.032 0.000 0.818 22 A HN 0.585 nan 8.150 nan 0.000 0.445 23 F N 1.336 121.260 119.950 -0.045 0.000 2.186 23 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 23 F C 2.561 178.342 175.800 -0.033 0.000 1.090 23 F CA 1.265 59.255 58.000 -0.016 0.000 1.307 23 F CB -0.637 38.391 39.000 0.047 0.000 1.019 23 F HN 0.202 nan 8.300 nan 0.000 0.489 24 S N 0.730 116.401 115.700 -0.049 0.000 2.370 24 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 24 S C 2.215 176.688 174.600 -0.212 0.000 1.033 24 S CA 1.510 59.614 58.200 -0.159 0.000 1.011 24 S CB -0.550 62.629 63.200 -0.036 0.000 0.852 24 S HN 0.381 nan 8.310 nan 0.000 0.457 25 L N 0.963 122.021 121.223 -0.275 0.000 2.131 25 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 25 L C 2.245 179.013 176.870 -0.171 0.000 1.092 25 L CA 0.762 55.447 54.840 -0.258 0.000 0.759 25 L CB -0.661 41.182 42.059 -0.360 0.000 0.903 25 L HN 0.210 nan 8.230 nan 0.000 0.435 26 V N -0.100 119.731 119.914 -0.138 0.000 2.427 26 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 26 V C 2.172 178.184 176.094 -0.137 0.000 1.051 26 V CA 1.620 63.869 62.300 -0.085 0.000 1.048 26 V CB -0.599 31.248 31.823 0.040 0.000 0.666 26 V HN 0.508 nan 8.190 nan 0.000 0.456 27 N N -0.147 118.395 118.700 -0.264 0.000 2.216 27 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 27 N C 1.816 177.238 175.510 -0.146 0.000 1.017 27 N CA 1.218 54.116 53.050 -0.254 0.000 0.861 27 N CB -0.001 38.256 38.487 -0.383 0.000 0.986 27 N HN 0.600 nan 8.380 nan 0.000 0.428 28 Q N -0.045 119.676 119.800 -0.133 0.000 2.396 28 Q HA 0.175 4.514 4.340 -0.001 0.000 0.209 28 Q C 0.027 175.987 176.000 -0.066 0.000 0.906 28 Q CA -0.033 55.719 55.803 -0.084 0.000 0.927 28 Q CB 0.609 29.306 28.738 -0.068 0.000 1.069 28 Q HN 0.036 nan 8.270 nan 0.000 0.523 29 S N 0.416 116.068 115.700 -0.080 0.000 3.682 29 S HA -0.176 4.294 4.470 -0.001 0.000 0.354 29 S C 0.878 175.436 174.600 -0.069 0.000 1.034 29 S CA 0.153 58.310 58.200 -0.072 0.000 1.084 29 S CB -1.568 61.603 63.200 -0.049 0.000 0.903 29 S HN 0.405 nan 8.310 nan 0.000 0.470 30 I N -0.194 120.330 120.570 -0.077 0.000 2.226 30 I HA -0.114 4.056 4.170 -0.001 0.000 0.245 30 I C 1.271 177.296 176.117 -0.154 0.000 1.100 30 I CA 1.462 62.725 61.300 -0.061 0.000 1.374 30 I CB -0.123 37.867 38.000 -0.016 0.000 1.057 30 I HN 0.486 nan 8.210 nan 0.000 0.413 31 V N -2.135 117.642 119.914 -0.228 0.000 3.074 31 V HA 0.331 4.450 4.120 -0.001 0.000 0.314 31 V C 0.196 176.169 176.094 -0.202 0.000 1.117 31 V CA -0.702 61.398 62.300 -0.334 0.000 1.014 31 V CB 1.817 33.313 31.823 -0.545 0.000 1.057 31 V HN 0.264 nan 8.190 nan 0.000 0.438 32 D N -0.209 120.085 120.400 -0.178 0.000 2.367 32 D HA 0.095 4.735 4.640 -0.001 0.000 0.207 32 D C 0.307 176.550 176.300 -0.096 0.000 1.034 32 D CA 0.294 54.228 54.000 -0.109 0.000 0.861 32 D CB 1.257 42.011 40.800 -0.077 0.000 0.943 32 D HN 0.800 nan 8.370 nan 0.000 0.515 33 E N 0.236 120.366 120.200 -0.117 0.000 2.278 33 E HA 0.421 4.770 4.350 -0.001 0.000 0.272 33 E C -2.104 174.443 176.600 -0.089 0.000 0.890 33 E CA -0.873 55.475 56.400 -0.085 0.000 0.770 33 E CB 2.023 31.684 29.700 -0.065 0.000 1.212 33 E HN 0.017 nan 8.360 nan 0.000 0.415 34 L N 5.137 126.319 121.223 -0.069 0.000 2.381 34 L HA 0.552 4.891 4.340 -0.001 0.000 0.274 34 L C -1.851 174.994 176.870 -0.041 0.000 0.988 34 L CA -0.679 54.128 54.840 -0.056 0.000 0.824 34 L CB 1.823 43.843 42.059 -0.066 0.000 1.263 34 L HN 0.393 nan 8.230 nan 0.000 0.410 35 V N 6.192 126.085 119.914 -0.034 0.000 2.555 35 V HA 0.553 4.673 4.120 -0.001 0.000 0.302 35 V C -0.082 175.986 176.094 -0.043 0.000 1.038 35 V CA -0.481 61.794 62.300 -0.041 0.000 0.887 35 V CB 1.802 33.597 31.823 -0.047 0.000 0.991 35 V HN 0.611 nan 8.190 nan 0.000 0.434 36 I N 5.438 125.978 120.570 -0.051 0.000 2.406 36 I HA 0.547 4.716 4.170 -0.001 0.000 0.290 36 I C -0.777 175.288 176.117 -0.088 0.000 0.999 36 I CA -0.414 60.855 61.300 -0.052 0.000 1.124 36 I CB 1.875 39.854 38.000 -0.035 0.000 1.289 36 I HN 0.414 nan 8.210 nan 0.000 0.441 37 I N 5.372 125.873 120.570 -0.116 0.000 2.465 37 I HA 0.477 4.646 4.170 -0.001 0.000 0.291 37 I C -0.862 175.180 176.117 -0.126 0.000 1.014 37 I CA -0.355 60.840 61.300 -0.175 0.000 1.093 37 I CB 2.023 39.821 38.000 -0.337 0.000 1.267 37 I HN 0.547 nan 8.210 nan 0.000 0.431 38 D N 4.434 124.773 120.400 -0.102 0.000 2.654 38 D HA 0.289 4.928 4.640 -0.001 0.000 0.231 38 D C 0.427 176.702 176.300 -0.041 0.000 1.239 38 D CA -0.512 53.453 54.000 -0.059 0.000 0.790 38 D CB 2.307 43.083 40.800 -0.040 0.000 1.480 38 D HN 0.345 nan 8.370 nan 0.000 0.442 39 L N 0.442 121.656 121.223 -0.014 0.000 2.079 39 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 39 L C 1.129 177.994 176.870 -0.007 0.000 1.081 39 L CA 1.018 55.858 54.840 0.000 0.000 0.752 39 L CB -0.162 41.906 42.059 0.014 0.000 0.896 39 L HN 0.345 nan 8.230 nan 0.000 0.433 40 D N 0.329 120.722 120.400 -0.012 0.000 2.508 40 D HA -0.014 4.626 4.640 -0.001 0.000 0.224 40 D C 1.414 177.701 176.300 -0.022 0.000 1.171 40 D CA 0.212 54.203 54.000 -0.015 0.000 1.006 40 D CB 0.742 41.533 40.800 -0.016 0.000 1.073 40 D HN 0.187 nan 8.370 nan 0.000 0.513 41 T N 0.144 114.685 114.554 -0.021 0.000 2.915 41 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 41 T C 1.413 176.098 174.700 -0.026 0.000 1.071 41 T CA 0.603 62.688 62.100 -0.025 0.000 1.132 41 T CB 0.121 68.977 68.868 -0.020 0.000 0.878 41 T HN 0.168 nan 8.240 nan 0.000 0.479 42 E N 1.348 121.535 120.200 -0.022 0.000 2.072 42 E HA -0.011 4.338 4.350 -0.001 0.000 0.190 42 E C 2.180 178.763 176.600 -0.028 0.000 0.982 42 E CA 0.801 57.188 56.400 -0.022 0.000 0.803 42 E CB -0.240 29.449 29.700 -0.017 0.000 0.755 42 E HN 0.556 nan 8.360 nan 0.000 0.453 43 K N 0.882 121.264 120.400 -0.030 0.000 2.097 43 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 43 K C 2.118 178.692 176.600 -0.043 0.000 1.050 43 K CA 0.654 56.918 56.287 -0.037 0.000 0.938 43 K CB 0.134 32.611 32.500 -0.038 0.000 0.718 43 K HN -0.067 nan 8.250 nan 0.000 0.442 44 V N 1.202 121.092 119.914 -0.040 0.000 2.287 44 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 44 V C 2.513 178.578 176.094 -0.048 0.000 1.053 44 V CA 2.031 64.305 62.300 -0.045 0.000 1.027 44 V CB -0.559 31.237 31.823 -0.046 0.000 0.646 44 V HN 0.387 nan 8.190 nan 0.000 0.447 45 R N 0.214 120.688 120.500 -0.043 0.000 2.083 45 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 45 R C 2.379 178.647 176.300 -0.053 0.000 1.137 45 R CA 1.971 58.045 56.100 -0.043 0.000 0.951 45 R CB -0.846 29.436 30.300 -0.031 0.000 0.851 45 R HN 0.544 nan 8.270 nan 0.000 0.434 46 G N 0.211 108.981 108.800 -0.050 0.000 2.418 46 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 46 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 46 G C 0.996 175.846 174.900 -0.082 0.000 1.158 46 G CA 0.984 46.050 45.100 -0.057 0.000 0.771 46 G HN 0.327 nan 8.290 nan 0.000 0.545 47 D N 0.033 120.386 120.400 -0.079 0.000 2.149 47 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 47 D C 2.790 179.028 176.300 -0.104 0.000 0.972 47 D CA 0.454 54.399 54.000 -0.090 0.000 0.835 47 D CB -0.161 40.597 40.800 -0.070 0.000 0.966 47 D HN 0.159 nan 8.370 nan 0.000 0.476 48 V N 1.116 120.973 119.914 -0.094 0.000 2.343 48 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 48 V C 2.548 178.540 176.094 -0.170 0.000 1.051 48 V CA 1.346 63.586 62.300 -0.101 0.000 1.036 48 V CB -0.341 31.437 31.823 -0.075 0.000 0.654 48 V HN 0.218 nan 8.190 nan 0.000 0.451 49 M N -0.542 118.935 119.600 -0.205 0.000 2.086 49 M HA -0.185 4.294 4.480 -0.001 0.000 0.261 49 M C 2.148 178.017 176.300 -0.718 0.000 1.067 49 M CA 2.179 57.242 55.300 -0.394 0.000 1.116 49 M CB -0.666 31.800 32.600 -0.222 0.000 1.348 49 M HN 0.312 nan 8.290 nan 0.000 0.407 50 D N 0.692 120.867 120.400 -0.375 0.000 2.123 50 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 50 D C 1.954 178.133 176.300 -0.202 0.000 0.992 50 D CA 1.315 55.162 54.000 -0.254 0.000 0.833 50 D CB -0.080 40.632 40.800 -0.146 0.000 0.954 50 D HN 0.260 nan 8.370 nan 0.000 0.455 51 L N 0.074 121.199 121.223 -0.163 0.000 2.027 51 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 51 L C 2.561 179.402 176.870 -0.050 0.000 1.074 51 L CA 1.104 55.912 54.840 -0.054 0.000 0.745 51 L CB -0.299 41.745 42.059 -0.024 0.000 0.898 51 L HN -0.039 nan 8.230 nan 0.000 0.433 52 K N -0.599 119.715 120.400 -0.143 0.000 2.113 52 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 52 K C 1.844 178.465 176.600 0.035 0.000 1.047 52 K CA 1.565 57.806 56.287 -0.075 0.000 0.928 52 K CB -0.297 32.146 32.500 -0.094 0.000 0.716 52 K HN 0.529 nan 8.250 nan 0.000 0.446 53 H N -1.052 118.017 119.070 -0.003 0.000 2.546 53 H HA 0.048 4.603 4.556 -0.001 0.000 0.277 53 H C 1.747 177.086 175.328 0.017 0.000 1.004 53 H CA 0.200 56.244 56.048 -0.007 0.000 1.231 53 H CB 0.239 30.002 29.762 0.002 0.000 1.382 53 H HN 0.242 nan 8.280 nan 0.000 0.580 54 A N 0.645 123.559 122.820 0.157 0.000 2.044 54 A HA -0.091 4.228 4.320 -0.001 0.000 0.213 54 A C 2.442 180.092 177.584 0.109 0.000 1.169 54 A CA 0.939 53.095 52.037 0.198 0.000 0.724 54 A CB -0.556 18.626 19.000 0.304 0.000 0.840 54 A HN 0.471 nan 8.150 nan 0.000 0.463 55 T N -1.703 112.878 114.554 0.044 0.000 2.929 55 T HA -0.052 4.297 4.350 -0.001 0.000 0.271 55 T C -0.481 174.179 174.700 -0.068 0.000 1.085 55 T CA 1.385 63.484 62.100 -0.002 0.000 1.125 55 T CB -1.357 67.504 68.868 -0.012 0.000 0.874 55 T HN 0.327 nan 8.240 nan 0.000 0.494 56 P HA 0.010 nan 4.420 nan 0.000 0.226 56 P C 0.193 177.283 177.300 -0.349 0.000 1.153 56 P CA 0.754 63.664 63.100 -0.317 0.000 0.777 56 P CB -0.221 31.177 31.700 -0.503 0.000 0.794 57 Y N -1.812 118.502 120.300 0.023 0.000 2.458 57 Y HA 0.254 4.803 4.550 -0.001 0.000 0.256 57 Y C 1.045 176.943 175.900 -0.003 0.000 1.159 57 Y CA -0.572 57.535 58.100 0.012 0.000 1.261 57 Y CB -0.743 37.730 38.460 0.021 0.000 1.119 57 Y HN -0.235 nan 8.280 nan 0.000 0.524 58 S N 2.532 118.283 115.700 0.086 0.000 2.568 58 S HA 0.012 4.481 4.470 -0.001 0.000 0.282 58 S C -1.258 173.356 174.600 0.024 0.000 1.338 58 S CA -0.783 57.436 58.200 0.032 0.000 1.045 58 S CB 0.816 64.014 63.200 -0.004 0.000 0.873 58 S HN 0.127 nan 8.310 nan 0.000 0.516 59 P HA -0.048 nan 4.420 nan 0.000 0.216 59 P C 0.671 177.970 177.300 -0.000 0.000 1.153 59 P CA 1.236 64.339 63.100 0.005 0.000 0.858 59 P CB -0.068 31.628 31.700 -0.008 0.000 0.789 60 T N -6.246 108.301 114.554 -0.012 0.000 2.887 60 T HA 0.396 4.746 4.350 -0.001 0.000 0.292 60 T C -0.354 174.331 174.700 -0.025 0.000 1.087 60 T CA -0.794 61.297 62.100 -0.016 0.000 1.009 60 T CB 0.636 69.494 68.868 -0.018 0.000 1.203 60 T HN -0.310 nan 8.240 nan 0.000 0.518 61 T N 1.809 116.347 114.554 -0.027 0.000 2.866 61 T HA 0.385 4.735 4.350 -0.001 0.000 0.293 61 T C -0.102 174.572 174.700 -0.042 0.000 1.005 61 T CA -0.100 61.981 62.100 -0.032 0.000 1.162 61 T CB -0.192 68.659 68.868 -0.030 0.000 0.968 61 T HN 0.598 nan 8.240 nan 0.000 0.530 62 V N 5.482 125.370 119.914 -0.043 0.000 2.531 62 V HA 0.479 4.598 4.120 -0.001 0.000 0.301 62 V C -0.073 175.995 176.094 -0.044 0.000 1.034 62 V CA -1.116 61.153 62.300 -0.053 0.000 0.865 62 V CB 1.822 33.609 31.823 -0.059 0.000 0.995 62 V HN 0.628 nan 8.190 nan 0.000 0.424 63 R N 3.152 123.624 120.500 -0.047 0.000 2.255 63 R HA 0.658 4.997 4.340 -0.001 0.000 0.326 63 R C -0.856 175.419 176.300 -0.042 0.000 0.986 63 R CA -0.580 55.497 56.100 -0.038 0.000 0.847 63 R CB 1.628 31.908 30.300 -0.033 0.000 1.111 63 R HN 0.508 nan 8.270 nan 0.000 0.452 64 V N 4.151 124.042 119.914 -0.038 0.000 2.513 64 V HA 0.545 4.664 4.120 -0.001 0.000 0.299 64 V C 0.075 176.144 176.094 -0.040 0.000 1.035 64 V CA -0.733 61.542 62.300 -0.042 0.000 0.889 64 V CB 1.791 33.588 31.823 -0.043 0.000 0.988 64 V HN 0.717 nan 8.190 nan 0.000 0.440 65 K N 2.893 123.269 120.400 -0.040 0.000 2.536 65 K HA 0.883 5.203 4.320 -0.001 0.000 0.269 65 K C -0.883 175.692 176.600 -0.041 0.000 0.965 65 K CA -0.796 55.468 56.287 -0.037 0.000 0.860 65 K CB 2.351 34.835 32.500 -0.028 0.000 1.423 65 K HN 0.693 nan 8.250 nan 0.000 0.438 66 A N 1.075 123.870 122.820 -0.041 0.000 2.401 66 A HA 0.639 4.959 4.320 -0.001 0.000 0.259 66 A C 0.180 177.735 177.584 -0.048 0.000 1.103 66 A CA 0.397 52.405 52.037 -0.047 0.000 0.789 66 A CB 0.352 19.326 19.000 -0.043 0.000 1.035 66 A HN 0.867 nan 8.150 nan 0.000 0.491 67 G N 0.559 109.318 108.800 -0.068 0.000 3.015 67 G HA2 0.696 4.656 3.960 -0.001 0.000 0.281 67 G HA3 0.696 4.656 3.960 -0.001 0.000 0.281 67 G C -0.822 174.015 174.900 -0.105 0.000 1.386 67 G CA -0.284 44.773 45.100 -0.072 0.000 0.959 67 G HN 0.960 nan 8.290 nan 0.000 0.522 68 E N -1.837 118.304 120.200 -0.098 0.000 2.456 68 E HA 0.342 4.692 4.350 -0.001 0.000 0.276 68 E C -0.240 176.287 176.600 -0.123 0.000 0.981 68 E CA -0.952 55.366 56.400 -0.137 0.000 0.814 68 E CB 1.005 30.687 29.700 -0.030 0.000 1.382 68 E HN 0.313 nan 8.360 nan 0.000 0.459 69 Y N 0.992 121.294 120.300 0.005 0.000 2.193 69 Y HA -0.253 4.296 4.550 -0.001 0.000 0.285 69 Y C 2.818 178.743 175.900 0.042 0.000 1.166 69 Y CA 2.334 60.439 58.100 0.008 0.000 1.181 69 Y CB -0.380 38.082 38.460 0.004 0.000 0.976 69 Y HN 0.628 nan 8.280 nan 0.000 0.520 70 S N -0.754 115.061 115.700 0.192 0.000 2.440 70 S HA -0.194 4.276 4.470 -0.001 0.000 0.238 70 S C 1.430 176.181 174.600 0.252 0.000 1.010 70 S CA 1.447 59.751 58.200 0.174 0.000 0.972 70 S CB -0.362 62.900 63.200 0.103 0.000 0.774 70 S HN 0.430 nan 8.310 nan 0.000 0.501 71 D N 0.762 121.262 120.400 0.166 0.000 2.348 71 D HA 0.055 4.694 4.640 -0.001 0.000 0.216 71 D C 1.288 177.629 176.300 0.069 0.000 0.970 71 D CA 0.507 54.592 54.000 0.141 0.000 0.889 71 D CB -0.347 40.473 40.800 0.034 0.000 0.912 71 D HN 0.488 nan 8.370 nan 0.000 0.524 72 C N 1.308 120.668 119.300 0.099 0.000 2.539 72 C HA -0.033 4.426 4.460 -0.001 0.000 0.268 72 C C 2.508 177.587 174.990 0.149 0.000 1.395 72 C CA -0.313 58.738 59.018 0.054 0.000 1.757 72 C CB -1.268 26.472 27.740 0.000 0.000 1.851 72 C HN 0.505 nan 8.230 nan 0.000 0.545 73 H N 2.154 121.311 119.070 0.146 0.000 2.353 73 H HA -0.161 4.394 4.556 -0.001 0.000 0.298 73 H C 0.860 176.267 175.328 0.132 0.000 1.103 73 H CA 2.170 58.303 56.048 0.140 0.000 1.293 73 H CB -0.593 29.222 29.762 0.088 0.000 1.372 73 H HN 0.535 nan 8.280 nan 0.000 0.501 74 D N 0.535 120.568 120.400 -0.611 0.000 2.538 74 D HA 0.361 5.001 4.640 -0.001 0.000 0.231 74 D C 0.357 176.585 176.300 -0.120 0.000 1.229 74 D CA -0.116 53.701 54.000 -0.304 0.000 0.828 74 D CB -0.258 40.334 40.800 -0.347 0.000 1.035 74 D HN 0.528 nan 8.370 nan 0.000 0.495 75 A N 0.386 123.210 122.820 0.006 0.000 2.407 75 A HA 0.215 4.534 4.320 -0.001 0.000 0.248 75 A C 0.819 178.544 177.584 0.235 0.000 1.082 75 A CA -0.193 51.917 52.037 0.121 0.000 0.785 75 A CB 0.574 19.639 19.000 0.109 0.000 1.020 75 A HN 0.079 nan 8.150 nan 0.000 0.489 76 D N -0.174 120.363 120.400 0.229 0.000 2.277 76 D HA 0.120 4.760 4.640 -0.001 0.000 0.209 76 D C -0.256 176.215 176.300 0.286 0.000 0.970 76 D CA 0.892 55.035 54.000 0.239 0.000 0.874 76 D CB 0.314 41.343 40.800 0.383 0.000 0.982 76 D HN 0.319 nan 8.370 nan 0.000 0.504 77 L N 0.963 122.391 121.223 0.341 0.000 2.470 77 L HA 0.343 4.682 4.340 -0.001 0.000 0.268 77 L C -1.470 175.456 176.870 0.094 0.000 0.964 77 L CA -0.704 54.290 54.840 0.257 0.000 0.839 77 L CB 2.412 44.687 42.059 0.359 0.000 1.276 77 L HN -0.363 nan 8.230 nan 0.000 0.403 78 V N 5.643 125.493 119.914 -0.106 0.000 2.384 78 V HA 0.538 4.658 4.120 -0.001 0.000 0.287 78 V C -0.516 175.565 176.094 -0.022 0.000 1.020 78 V CA -0.615 61.537 62.300 -0.247 0.000 0.850 78 V CB 1.841 33.196 31.823 -0.780 0.000 0.987 78 V HN 0.516 nan 8.190 nan 0.000 0.436 79 V N 6.949 126.872 119.914 0.015 0.000 2.347 79 V HA 0.495 4.615 4.120 -0.001 0.000 0.280 79 V C -0.125 175.971 176.094 0.003 0.000 1.021 79 V CA -0.375 61.928 62.300 0.005 0.000 0.847 79 V CB 1.500 33.267 31.823 -0.093 0.000 0.990 79 V HN 0.668 nan 8.190 nan 0.000 0.444 80 I N 4.434 125.028 120.570 0.040 0.000 2.328 80 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 80 I C 0.135 176.300 176.117 0.081 0.000 1.012 80 I CA -0.126 61.188 61.300 0.022 0.000 1.195 80 I CB 1.274 39.220 38.000 -0.090 0.000 1.350 80 I HN 0.616 nan 8.210 nan 0.000 0.464 81 C N 5.005 124.336 119.300 0.052 0.000 2.976 81 C HA 0.508 4.968 4.460 -0.001 0.000 0.274 81 C C 1.193 176.235 174.990 0.088 0.000 1.487 81 C CA -0.557 58.504 59.018 0.070 0.000 1.789 81 C CB -0.959 26.802 27.740 0.035 0.000 2.771 81 C HN 0.780 nan 8.230 nan 0.000 0.551 82 A N 0.927 123.806 122.820 0.098 0.000 2.327 82 A HA 0.781 5.100 4.320 -0.001 0.000 0.283 82 A C 0.573 178.256 177.584 0.166 0.000 1.127 82 A CA 0.877 52.969 52.037 0.091 0.000 0.810 82 A CB -0.004 19.018 19.000 0.037 0.000 1.066 82 A HN 1.259 nan 8.150 nan 0.000 0.492 83 G N -0.764 108.106 108.800 0.118 0.000 2.347 83 G HA2 0.543 4.503 3.960 -0.001 0.000 0.341 83 G HA3 0.543 4.503 3.960 -0.001 0.000 0.341 83 G C -0.212 174.738 174.900 0.083 0.000 1.287 83 G CA -0.140 45.035 45.100 0.125 0.000 0.984 83 G HN 2.055 nan 8.290 nan 0.000 0.526 84 A N -0.029 122.834 122.820 0.072 0.000 2.371 84 A HA 0.759 5.079 4.320 -0.001 0.000 0.257 84 A C 0.834 178.447 177.584 0.048 0.000 1.089 84 A CA 0.771 52.838 52.037 0.051 0.000 0.794 84 A CB 0.430 19.455 19.000 0.043 0.000 1.029 84 A HN 1.439 nan 8.150 nan 0.000 0.488 85 R N 1.971 122.498 120.500 0.044 0.000 2.856 85 R HA 0.441 4.781 4.340 -0.001 0.000 0.258 85 R C -0.572 175.755 176.300 0.045 0.000 1.066 85 R CA -0.590 55.539 56.100 0.047 0.000 1.045 85 R CB 0.835 31.166 30.300 0.052 0.000 1.178 85 R HN 0.886 nan 8.270 nan 0.000 0.499 86 Q N 1.944 121.775 119.800 0.051 0.000 2.306 86 Q HA 0.287 4.626 4.340 -0.001 0.000 0.241 86 Q C -0.959 175.074 176.000 0.055 0.000 0.948 86 Q CA -0.442 55.394 55.803 0.056 0.000 0.886 86 Q CB 1.292 30.077 28.738 0.078 0.000 1.227 86 Q HN 0.466 nan 8.270 nan 0.000 0.457 87 K N 1.563 121.991 120.400 0.045 0.000 2.090 87 K HA 0.436 4.755 4.320 -0.001 0.000 0.249 87 K C -2.446 174.179 176.600 0.043 0.000 0.995 87 K CA -2.062 54.249 56.287 0.039 0.000 0.914 87 K CB 0.223 32.738 32.500 0.024 0.000 1.057 87 K HN 0.455 nan 8.250 nan 0.000 0.462 88 P HA -0.082 nan 4.420 nan 0.000 0.262 88 P C 0.493 177.789 177.300 -0.007 0.000 1.182 88 P CA 1.034 64.150 63.100 0.026 0.000 0.761 88 P CB 0.247 31.958 31.700 0.019 0.000 0.795 89 G N 1.470 110.241 108.800 -0.048 0.000 2.176 89 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.253 89 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.253 89 G C -0.065 174.785 174.900 -0.084 0.000 0.979 89 G CA -0.272 44.774 45.100 -0.090 0.000 0.641 89 G HN 0.560 nan 8.290 nan 0.000 0.530 90 E N 0.593 120.770 120.200 -0.039 0.000 2.221 90 E HA 0.578 4.927 4.350 -0.001 0.000 0.268 90 E C 0.477 177.103 176.600 0.043 0.000 0.933 90 E CA -0.098 56.298 56.400 -0.006 0.000 0.809 90 E CB 1.571 31.285 29.700 0.023 0.000 1.190 90 E HN 0.342 nan 8.360 nan 0.000 0.406 91 T N -1.136 113.442 114.554 0.041 0.000 2.936 91 T HA 0.314 4.663 4.350 -0.001 0.000 0.282 91 T C 0.938 175.682 174.700 0.072 0.000 1.003 91 T CA -0.670 61.492 62.100 0.105 0.000 1.005 91 T CB 1.360 70.262 68.868 0.056 0.000 1.097 91 T HN 0.409 nan 8.240 nan 0.000 0.532 92 R N 0.041 120.576 120.500 0.059 0.000 2.096 92 R HA 0.068 4.408 4.340 -0.001 0.000 0.235 92 R C 2.243 178.544 176.300 0.001 0.000 1.127 92 R CA 1.225 57.336 56.100 0.019 0.000 0.968 92 R CB -0.755 29.538 30.300 -0.012 0.000 0.861 92 R HN 0.591 nan 8.270 nan 0.000 0.440 93 L N 0.806 122.026 121.223 -0.005 0.000 2.275 93 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 93 L C 1.094 177.956 176.870 -0.015 0.000 1.119 93 L CA 0.671 55.499 54.840 -0.021 0.000 0.790 93 L CB -0.350 41.692 42.059 -0.028 0.000 0.919 93 L HN 0.069 nan 8.230 nan 0.000 0.443 94 D N 0.378 120.777 120.400 -0.003 0.000 2.403 94 D HA -0.055 4.584 4.640 -0.001 0.000 0.227 94 D C 1.708 178.009 176.300 0.001 0.000 0.995 94 D CA 1.002 55.002 54.000 -0.001 0.000 0.928 94 D CB 0.204 41.007 40.800 0.005 0.000 0.887 94 D HN 0.393 nan 8.370 nan 0.000 0.529 95 L N -0.638 120.583 121.223 -0.003 0.000 2.858 95 L HA 0.057 4.396 4.340 -0.001 0.000 0.251 95 L C 2.145 179.007 176.870 -0.013 0.000 1.149 95 L CA -0.033 54.806 54.840 -0.002 0.000 0.955 95 L CB 0.379 42.439 42.059 0.002 0.000 1.289 95 L HN -0.132 nan 8.230 nan 0.000 0.542 96 V N -3.312 116.588 119.914 -0.023 0.000 2.332 96 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 96 V C 2.423 178.509 176.094 -0.013 0.000 1.055 96 V CA 2.080 64.359 62.300 -0.035 0.000 1.038 96 V CB -1.088 30.712 31.823 -0.039 0.000 0.651 96 V HN 0.327 nan 8.190 nan 0.000 0.450 97 S N 1.257 116.958 115.700 0.000 0.000 2.351 97 S HA -0.217 4.252 4.470 -0.001 0.000 0.220 97 S C 1.946 176.563 174.600 0.028 0.000 1.035 97 S CA 2.263 60.472 58.200 0.015 0.000 1.031 97 S CB -0.442 62.766 63.200 0.012 0.000 0.928 97 S HN 0.843 nan 8.310 nan 0.000 0.433 98 K N 1.554 121.970 120.400 0.026 0.000 2.057 98 K HA -0.046 4.274 4.320 -0.001 0.000 0.207 98 K C 1.594 178.231 176.600 0.062 0.000 1.049 98 K CA 1.629 57.940 56.287 0.040 0.000 0.931 98 K CB -0.490 32.031 32.500 0.036 0.000 0.714 98 K HN 0.381 nan 8.250 nan 0.000 0.440 99 N N 0.958 119.686 118.700 0.046 0.000 2.270 99 N HA 0.001 4.740 4.740 -0.001 0.000 0.181 99 N C 1.843 177.404 175.510 0.086 0.000 1.016 99 N CA 0.318 53.406 53.050 0.064 0.000 0.870 99 N CB -0.069 38.403 38.487 -0.026 0.000 0.979 99 N HN 0.045 nan 8.380 nan 0.000 0.431 100 L N 1.283 122.539 121.223 0.054 0.000 2.083 100 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 100 L C 2.199 179.200 176.870 0.219 0.000 1.083 100 L CA 1.214 56.147 54.840 0.155 0.000 0.752 100 L CB -0.215 41.923 42.059 0.131 0.000 0.899 100 L HN 0.125 nan 8.230 nan 0.000 0.433 101 K N 0.250 120.728 120.400 0.131 0.000 2.009 101 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 101 K C 2.046 178.711 176.600 0.110 0.000 1.049 101 K CA 1.526 57.866 56.287 0.087 0.000 0.929 101 K CB -0.244 32.291 32.500 0.057 0.000 0.714 101 K HN 0.222 nan 8.250 nan 0.000 0.440 102 I N 0.017 120.685 120.570 0.164 0.000 2.226 102 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 102 I C 2.002 178.253 176.117 0.225 0.000 1.100 102 I CA 1.186 62.593 61.300 0.179 0.000 1.374 102 I CB -0.261 37.864 38.000 0.208 0.000 1.057 102 I HN 0.038 nan 8.210 nan 0.000 0.413 103 F N 1.488 121.492 119.950 0.090 0.000 2.216 103 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 103 F C 2.465 178.344 175.800 0.132 0.000 1.085 103 F CA 1.399 59.480 58.000 0.136 0.000 1.326 103 F CB -0.607 38.500 39.000 0.177 0.000 1.027 103 F HN -0.010 nan 8.300 nan 0.000 0.497 104 K N 0.214 120.709 120.400 0.159 0.000 2.032 104 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 104 K C 2.342 178.824 176.600 -0.198 0.000 1.048 104 K CA 1.967 58.061 56.287 -0.321 0.000 0.927 104 K CB -0.929 31.335 32.500 -0.392 0.000 0.712 104 K HN 0.098 nan 8.250 nan 0.000 0.441 105 S N -0.352 115.287 115.700 -0.102 0.000 2.345 105 S HA -0.011 4.458 4.470 -0.001 0.000 0.220 105 S C 1.977 176.485 174.600 -0.153 0.000 1.031 105 S CA 1.276 59.407 58.200 -0.116 0.000 0.996 105 S CB -0.372 62.791 63.200 -0.063 0.000 0.882 105 S HN 0.381 nan 8.310 nan 0.000 0.445 106 I N 1.278 121.780 120.570 -0.114 0.000 2.127 106 I HA -0.149 4.020 4.170 -0.001 0.000 0.241 106 I C 2.304 178.342 176.117 -0.132 0.000 1.075 106 I CA 1.252 62.477 61.300 -0.126 0.000 1.334 106 I CB -0.546 37.352 38.000 -0.171 0.000 1.040 106 I HN 0.200 nan 8.210 nan 0.000 0.405 107 V N 1.150 120.998 119.914 -0.111 0.000 2.490 107 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 107 V C 2.529 178.614 176.094 -0.014 0.000 1.061 107 V CA 2.021 64.295 62.300 -0.043 0.000 1.064 107 V CB -1.380 30.418 31.823 -0.042 0.000 0.670 107 V HN 0.601 nan 8.190 nan 0.000 0.461 108 G N -0.472 108.270 108.800 -0.096 0.000 2.404 108 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 108 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.215 108 G C 1.477 176.287 174.900 -0.150 0.000 1.174 108 G CA 0.508 45.541 45.100 -0.111 0.000 0.780 108 G HN 0.457 nan 8.290 nan 0.000 0.537 109 E N 0.430 120.441 120.200 -0.315 0.000 2.110 109 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 109 E C 2.865 179.280 176.600 -0.310 0.000 0.988 109 E CA 0.743 56.816 56.400 -0.544 0.000 0.804 109 E CB -0.488 28.359 29.700 -1.421 0.000 0.745 109 E HN 0.325 nan 8.360 nan 0.000 0.458 110 V N 1.307 121.150 119.914 -0.118 0.000 2.307 110 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 110 V C 2.342 178.547 176.094 0.186 0.000 1.045 110 V CA 1.474 63.845 62.300 0.118 0.000 1.024 110 V CB -0.413 31.516 31.823 0.177 0.000 0.651 110 V HN 0.246 nan 8.190 nan 0.000 0.449 111 M N 0.074 119.791 119.600 0.194 0.000 2.279 111 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 111 M C 2.300 178.678 176.300 0.131 0.000 1.062 111 M CA 1.822 57.252 55.300 0.215 0.000 1.099 111 M CB -1.619 31.087 32.600 0.177 0.000 1.394 111 M HN 0.401 nan 8.290 nan 0.000 0.426 112 A N 0.198 123.058 122.820 0.067 0.000 2.067 112 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 112 A C 2.335 179.962 177.584 0.072 0.000 1.158 112 A CA 1.806 53.866 52.037 0.039 0.000 0.661 112 A CB -0.746 18.244 19.000 -0.016 0.000 0.801 112 A HN 0.597 nan 8.150 nan 0.000 0.452 113 S N -1.366 114.405 115.700 0.118 0.000 2.561 113 S HA 0.040 4.509 4.470 -0.001 0.000 0.225 113 S C 0.798 175.508 174.600 0.182 0.000 0.977 113 S CA 0.857 59.151 58.200 0.157 0.000 0.926 113 S CB -0.293 63.033 63.200 0.210 0.000 0.769 113 S HN 0.555 nan 8.310 nan 0.000 0.533 114 K N -0.763 119.739 120.400 0.170 0.000 3.434 114 K HA -0.161 4.158 4.320 -0.001 0.000 0.303 114 K C -0.195 176.509 176.600 0.173 0.000 1.351 114 K CA 0.539 56.913 56.287 0.145 0.000 0.900 114 K CB -2.516 30.053 32.500 0.114 0.000 1.385 114 K HN 0.507 nan 8.250 nan 0.000 0.477 115 F N 2.601 122.589 119.950 0.064 0.000 2.635 115 F HA 0.003 4.530 4.527 -0.001 0.000 0.379 115 F C 0.770 176.571 175.800 0.003 0.000 1.094 115 F CA 0.910 58.917 58.000 0.012 0.000 1.300 115 F CB 0.480 39.467 39.000 -0.022 0.000 1.035 115 F HN 0.132 nan 8.300 nan 0.000 0.581 116 D N 4.054 123.933 120.400 -0.870 0.000 3.078 116 D HA 0.286 4.925 4.640 -0.001 0.000 0.363 116 D C 0.125 175.912 176.300 -0.855 0.000 1.391 116 D CA 0.304 53.883 54.000 -0.702 0.000 0.754 116 D CB -0.143 40.487 40.800 -0.282 0.000 1.238 116 D HN 0.672 nan 8.370 nan 0.000 0.500 117 G N -0.310 107.480 108.800 -1.682 0.000 3.247 117 G HA2 0.611 4.570 3.960 -0.001 0.000 0.163 117 G HA3 0.611 4.570 3.960 -0.001 0.000 0.163 117 G C -0.342 174.341 174.900 -0.361 0.000 1.206 117 G CA -0.471 44.169 45.100 -0.767 0.000 0.918 117 G HN 0.181 nan 8.290 nan 0.000 0.625 118 I N 0.054 120.631 120.570 0.013 0.000 2.530 118 I HA 0.418 4.587 4.170 -0.001 0.000 0.297 118 I C -1.289 174.940 176.117 0.187 0.000 1.011 118 I CA -0.489 60.881 61.300 0.116 0.000 1.107 118 I CB 2.344 40.371 38.000 0.044 0.000 1.285 118 I HN 0.114 nan 8.210 nan 0.000 0.436 119 F N 5.562 125.671 119.950 0.265 0.000 2.421 119 F HA 0.520 5.046 4.527 -0.001 0.000 0.337 119 F C -0.305 175.563 175.800 0.115 0.000 1.105 119 F CA -0.607 57.502 58.000 0.182 0.000 1.049 119 F CB 1.634 40.734 39.000 0.168 0.000 1.139 119 F HN 0.173 nan 8.300 nan 0.000 0.479 120 L N 5.776 127.164 121.223 0.276 0.000 2.372 120 L HA 0.709 5.049 4.340 -0.001 0.000 0.274 120 L C -1.308 175.640 176.870 0.131 0.000 0.988 120 L CA -0.791 54.144 54.840 0.159 0.000 0.833 120 L CB 1.491 43.599 42.059 0.080 0.000 1.236 120 L HN 0.394 nan 8.230 nan 0.000 0.410 121 V N 4.288 124.274 119.914 0.120 0.000 2.513 121 V HA 0.909 5.029 4.120 -0.001 0.000 0.299 121 V C 0.281 176.408 176.094 0.055 0.000 1.035 121 V CA 0.506 62.887 62.300 0.135 0.000 0.889 121 V CB 1.543 33.503 31.823 0.227 0.000 0.988 121 V HN 0.974 nan 8.190 nan 0.000 0.440 122 A N 3.606 126.462 122.820 0.061 0.000 2.211 122 A HA 0.362 4.681 4.320 -0.001 0.000 0.208 122 A C 1.081 178.684 177.584 0.032 0.000 1.250 122 A CA 0.540 52.580 52.037 0.006 0.000 0.935 122 A CB -0.267 18.718 19.000 -0.024 0.000 0.982 122 A HN 0.863 nan 8.150 nan 0.000 0.490 123 T N 2.547 117.163 114.554 0.104 0.000 2.946 123 T HA 0.078 4.427 4.350 -0.001 0.000 0.312 123 T C 0.052 174.732 174.700 -0.034 0.000 1.066 123 T CA 0.156 62.302 62.100 0.077 0.000 1.138 123 T CB 0.118 69.107 68.868 0.201 0.000 1.014 123 T HN 0.332 nan 8.240 nan 0.000 0.544 124 N N 3.508 122.203 118.700 -0.008 0.000 2.515 124 N HA 0.303 5.042 4.740 -0.001 0.000 0.279 124 N C -2.469 173.001 175.510 -0.066 0.000 1.164 124 N CA -1.798 51.244 53.050 -0.013 0.000 0.982 124 N CB 1.081 39.589 38.487 0.036 0.000 1.170 124 N HN 0.354 nan 8.380 nan 0.000 0.474 125 P HA 0.026 nan 4.420 nan 0.000 0.282 125 P C 0.913 178.174 177.300 -0.065 0.000 1.274 125 P CA -0.157 62.920 63.100 -0.038 0.000 0.770 125 P CB 1.229 32.901 31.700 -0.047 0.000 0.867 126 V N 3.859 123.770 119.914 -0.006 0.000 2.407 126 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 126 V C 1.649 177.709 176.094 -0.056 0.000 1.055 126 V CA 2.048 64.320 62.300 -0.046 0.000 1.049 126 V CB -0.721 31.083 31.823 -0.031 0.000 0.662 126 V HN 0.450 nan 8.190 nan 0.000 0.455 127 D N -0.056 120.340 120.400 -0.007 0.000 2.117 127 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 127 D C 2.066 178.354 176.300 -0.019 0.000 0.982 127 D CA 1.913 55.927 54.000 0.023 0.000 0.828 127 D CB -0.032 40.790 40.800 0.037 0.000 0.967 127 D HN 0.493 nan 8.370 nan 0.000 0.464 128 I N 0.850 121.378 120.570 -0.070 0.000 2.353 128 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 128 I C 2.503 178.526 176.117 -0.158 0.000 1.119 128 I CA 0.483 61.727 61.300 -0.094 0.000 1.417 128 I CB -0.052 37.880 38.000 -0.112 0.000 1.078 128 I HN -0.061 nan 8.210 nan 0.000 0.421 129 L N 0.428 121.492 121.223 -0.265 0.000 2.141 129 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 129 L C 2.813 179.457 176.870 -0.378 0.000 1.094 129 L CA 1.177 55.728 54.840 -0.482 0.000 0.763 129 L CB -0.621 40.990 42.059 -0.746 0.000 0.908 129 L HN 0.245 nan 8.230 nan 0.000 0.437 130 A N -0.693 121.940 122.820 -0.312 0.000 1.898 130 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 130 A C 2.159 179.294 177.584 -0.748 0.000 1.181 130 A CA 1.311 53.070 52.037 -0.464 0.000 0.620 130 A CB -0.835 17.883 19.000 -0.470 0.000 0.819 130 A HN 0.451 nan 8.150 nan 0.000 0.442 131 Y N 0.697 120.580 120.300 -0.696 0.000 2.128 131 Y HA -0.165 4.384 4.550 -0.001 0.000 0.284 131 Y C 2.642 178.388 175.900 -0.257 0.000 1.154 131 Y CA 1.582 59.453 58.100 -0.383 0.000 1.149 131 Y CB -0.396 38.033 38.460 -0.052 0.000 0.976 131 Y HN 0.315 nan 8.280 nan 0.000 0.505 132 A N -0.813 121.855 122.820 -0.253 0.000 1.933 132 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 132 A C 2.197 179.275 177.584 -0.844 0.000 1.175 132 A CA 2.244 53.850 52.037 -0.718 0.000 0.628 132 A CB -1.296 17.283 19.000 -0.701 0.000 0.814 132 A HN 0.520 nan 8.150 nan 0.000 0.444 133 T N -1.716 112.593 114.554 -0.409 0.000 2.777 133 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 133 T C 1.463 176.011 174.700 -0.253 0.000 1.040 133 T CA 1.425 63.348 62.100 -0.295 0.000 1.141 133 T CB -0.316 68.394 68.868 -0.264 0.000 0.868 133 T HN 0.756 nan 8.240 nan 0.000 0.444 134 W N 2.650 123.697 121.300 -0.422 0.000 2.354 134 W HA -0.096 4.564 4.660 -0.000 0.000 0.315 134 W C 1.972 178.335 176.519 -0.260 0.000 1.206 134 W CA 1.009 58.186 57.345 -0.279 0.000 1.290 134 W CB -0.205 29.096 29.460 -0.265 0.000 1.152 134 W HN -0.070 nan 8.180 nan 0.000 0.489 135 K N -0.130 119.928 120.400 -0.569 0.000 2.002 135 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 135 K C 1.926 178.382 176.600 -0.239 0.000 1.048 135 K CA 1.680 57.590 56.287 -0.629 0.000 0.930 135 K CB -1.622 30.583 32.500 -0.492 0.000 0.714 135 K HN 0.159 nan 8.250 nan 0.000 0.438 136 F N 1.747 121.573 119.950 -0.206 0.000 2.161 136 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 136 F C 2.711 178.427 175.800 -0.140 0.000 1.089 136 F CA 1.395 59.310 58.000 -0.142 0.000 1.282 136 F CB -1.523 37.420 39.000 -0.095 0.000 1.010 136 F HN 0.117 nan 8.300 nan 0.000 0.485 137 S N -0.783 114.927 115.700 0.018 0.000 2.425 137 S HA 0.239 4.708 4.470 -0.001 0.000 0.225 137 S C 2.026 176.641 174.600 0.025 0.000 1.024 137 S CA 0.802 59.035 58.200 0.055 0.000 0.951 137 S CB -0.291 62.972 63.200 0.104 0.000 0.796 137 S HN 0.601 nan 8.310 nan 0.000 0.498 138 G N 0.923 109.655 108.800 -0.113 0.000 2.179 138 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 138 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 138 G C 0.019 174.884 174.900 -0.059 0.000 0.977 138 G CA 0.409 45.427 45.100 -0.136 0.000 0.641 138 G HN 0.555 nan 8.290 nan 0.000 0.533 139 L N 1.230 122.478 121.223 0.042 0.000 2.436 139 L HA 0.360 4.700 4.340 -0.001 0.000 0.265 139 L C -1.403 175.621 176.870 0.258 0.000 1.168 139 L CA -1.931 53.004 54.840 0.159 0.000 0.815 139 L CB 0.399 42.621 42.059 0.272 0.000 1.109 139 L HN -0.078 nan 8.230 nan 0.000 0.462 140 P HA -0.022 nan 4.420 nan 0.000 0.268 140 P C -0.083 177.429 177.300 0.354 0.000 1.208 140 P CA -0.192 63.074 63.100 0.277 0.000 0.777 140 P CB 0.387 32.175 31.700 0.147 0.000 0.875 141 K N 1.575 122.144 120.400 0.281 0.000 2.147 141 K HA -0.195 4.124 4.320 -0.001 0.000 0.205 141 K C 1.058 177.681 176.600 0.038 0.000 1.049 141 K CA 1.600 57.884 56.287 -0.004 0.000 0.936 141 K CB -0.407 31.906 32.500 -0.311 0.000 0.722 141 K HN 0.197 nan 8.250 nan 0.000 0.446 142 E N 0.949 121.179 120.200 0.050 0.000 2.209 142 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 142 E C 1.381 178.026 176.600 0.075 0.000 0.993 142 E CA 1.024 57.445 56.400 0.035 0.000 0.819 142 E CB 0.044 29.756 29.700 0.021 0.000 0.745 142 E HN 0.301 nan 8.360 nan 0.000 0.477 143 R N -0.021 120.559 120.500 0.134 0.000 2.468 143 R HA 0.217 4.557 4.340 -0.001 0.000 0.280 143 R C -0.700 175.762 176.300 0.270 0.000 0.963 143 R CA 0.006 56.200 56.100 0.158 0.000 1.083 143 R CB 1.044 31.419 30.300 0.125 0.000 1.200 143 R HN -0.062 nan 8.270 nan 0.000 0.541 144 V N 2.284 122.372 119.914 0.291 0.000 2.443 144 V HA 0.437 4.556 4.120 -0.001 0.000 0.293 144 V C -0.367 175.908 176.094 0.303 0.000 1.021 144 V CA -0.624 61.873 62.300 0.329 0.000 0.848 144 V CB 2.079 34.101 31.823 0.333 0.000 0.998 144 V HN 0.088 nan 8.190 nan 0.000 0.424 145 I N 3.447 124.160 120.570 0.240 0.000 2.509 145 I HA 0.732 4.901 4.170 -0.001 0.000 0.293 145 I C 0.654 176.861 176.117 0.150 0.000 1.020 145 I CA -0.552 60.876 61.300 0.212 0.000 1.088 145 I CB 2.270 40.353 38.000 0.138 0.000 1.267 145 I HN 0.675 nan 8.210 nan 0.000 0.430 146 G N 1.746 110.637 108.800 0.152 0.000 2.389 146 G HA2 0.370 4.329 3.960 -0.001 0.000 0.328 146 G HA3 0.370 4.329 3.960 -0.001 0.000 0.328 146 G C 0.795 175.718 174.900 0.038 0.000 1.133 146 G CA -0.195 44.946 45.100 0.067 0.000 0.891 146 G HN 0.734 nan 8.290 nan 0.000 0.485 147 S N 1.241 116.929 115.700 -0.019 0.000 2.382 147 S HA 0.122 4.591 4.470 -0.001 0.000 0.228 147 S C 2.026 176.575 174.600 -0.085 0.000 1.027 147 S CA 1.290 59.455 58.200 -0.057 0.000 0.991 147 S CB -0.868 62.271 63.200 -0.102 0.000 0.823 147 S HN 2.336 nan 8.310 nan 0.000 0.469 148 G N 1.507 110.238 108.800 -0.116 0.000 2.611 148 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.301 148 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.301 148 G C 0.737 175.571 174.900 -0.110 0.000 1.233 148 G CA 1.599 46.657 45.100 -0.069 0.000 0.993 148 G HN 1.384 nan 8.290 nan 0.000 0.553 149 T N -0.810 113.750 114.554 0.009 0.000 3.272 149 T HA 0.411 4.760 4.350 -0.001 0.000 0.250 149 T C 2.152 176.872 174.700 0.033 0.000 1.082 149 T CA 1.025 63.160 62.100 0.057 0.000 0.968 149 T CB 0.258 69.172 68.868 0.078 0.000 1.015 149 T HN 0.833 nan 8.240 nan 0.000 0.563 150 I N 0.874 121.442 120.570 -0.004 0.000 2.248 150 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 150 I C 1.814 177.946 176.117 0.025 0.000 1.107 150 I CA 1.095 62.402 61.300 0.012 0.000 1.373 150 I CB -0.259 37.742 38.000 0.001 0.000 1.055 150 I HN 0.366 nan 8.210 nan 0.000 0.418 151 L N 0.028 121.252 121.223 0.003 0.000 2.127 151 L HA -0.051 4.289 4.340 -0.001 0.000 0.203 151 L C 1.843 178.764 176.870 0.084 0.000 1.080 151 L CA 1.802 56.666 54.840 0.039 0.000 0.768 151 L CB -0.953 41.117 42.059 0.018 0.000 0.924 151 L HN 0.267 nan 8.230 nan 0.000 0.444 152 D N -0.844 119.625 120.400 0.115 0.000 2.117 152 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 152 D C 2.148 178.520 176.300 0.120 0.000 0.987 152 D CA 1.538 55.603 54.000 0.109 0.000 0.829 152 D CB -0.136 40.732 40.800 0.113 0.000 0.961 152 D HN 0.261 nan 8.370 nan 0.000 0.460 153 S N 0.156 115.927 115.700 0.118 0.000 2.370 153 S HA -0.182 4.287 4.470 -0.001 0.000 0.226 153 S C 2.139 176.829 174.600 0.150 0.000 1.033 153 S CA 1.048 59.343 58.200 0.157 0.000 1.011 153 S CB -0.416 62.854 63.200 0.116 0.000 0.852 153 S HN 0.385 nan 8.310 nan 0.000 0.457 154 A N 1.747 124.628 122.820 0.103 0.000 1.902 154 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 154 A C 2.152 179.790 177.584 0.091 0.000 1.181 154 A CA 1.502 53.587 52.037 0.081 0.000 0.623 154 A CB -0.471 18.568 19.000 0.065 0.000 0.818 154 A HN 0.429 nan 8.150 nan 0.000 0.443 155 R N -2.035 118.529 120.500 0.107 0.000 2.081 155 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 155 R C 1.987 178.388 176.300 0.169 0.000 1.131 155 R CA 1.457 57.621 56.100 0.107 0.000 0.960 155 R CB -0.480 29.868 30.300 0.080 0.000 0.856 155 R HN 0.540 nan 8.270 nan 0.000 0.436 156 F N 1.878 121.833 119.950 0.009 0.000 2.102 156 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 156 F C 2.044 177.846 175.800 0.004 0.000 1.105 156 F CA 1.513 59.512 58.000 -0.003 0.000 1.239 156 F CB -0.212 38.765 39.000 -0.038 0.000 0.991 156 F HN -0.169 nan 8.300 nan 0.000 0.474 157 R N -0.146 120.347 120.500 -0.012 0.000 2.081 157 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 157 R C 2.310 178.585 176.300 -0.042 0.000 1.131 157 R CA 1.437 57.474 56.100 -0.105 0.000 0.960 157 R CB -0.884 29.393 30.300 -0.038 0.000 0.856 157 R HN 0.326 nan 8.270 nan 0.000 0.436 158 L N 1.302 122.535 121.223 0.017 0.000 1.994 158 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 158 L C 1.982 178.875 176.870 0.038 0.000 1.071 158 L CA 1.857 56.715 54.840 0.029 0.000 0.745 158 L CB -0.689 41.395 42.059 0.041 0.000 0.892 158 L HN 0.259 nan 8.230 nan 0.000 0.431 159 L N -0.454 120.806 121.223 0.061 0.000 2.083 159 L HA -0.263 4.076 4.340 -0.001 0.000 0.209 159 L C 2.702 179.623 176.870 0.085 0.000 1.083 159 L CA 1.023 55.914 54.840 0.084 0.000 0.752 159 L CB -0.465 41.678 42.059 0.140 0.000 0.899 159 L HN 0.282 nan 8.230 nan 0.000 0.433 160 L N -0.590 120.654 121.223 0.035 0.000 2.093 160 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 160 L C 2.875 179.845 176.870 0.166 0.000 1.085 160 L CA 1.460 56.359 54.840 0.098 0.000 0.755 160 L CB -0.637 41.345 42.059 -0.129 0.000 0.904 160 L HN 0.404 nan 8.230 nan 0.000 0.435 161 S N -0.576 115.164 115.700 0.067 0.000 2.399 161 S HA -0.194 4.276 4.470 -0.001 0.000 0.231 161 S C 1.684 176.333 174.600 0.081 0.000 1.022 161 S CA 1.188 59.431 58.200 0.071 0.000 0.983 161 S CB -0.288 62.929 63.200 0.029 0.000 0.803 161 S HN 0.507 nan 8.310 nan 0.000 0.480 162 E N 1.554 121.793 120.200 0.065 0.000 2.076 162 E HA 0.110 4.460 4.350 -0.001 0.000 0.190 162 E C 2.453 179.063 176.600 0.018 0.000 0.979 162 E CA 0.821 57.245 56.400 0.040 0.000 0.807 162 E CB -0.367 29.353 29.700 0.032 0.000 0.761 162 E HN 0.697 nan 8.360 nan 0.000 0.454 163 A N 0.408 123.241 122.820 0.021 0.000 1.969 163 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 163 A C 1.501 178.898 177.584 -0.311 0.000 1.169 163 A CA 1.075 53.037 52.037 -0.125 0.000 0.635 163 A CB -0.307 18.630 19.000 -0.105 0.000 0.810 163 A HN 0.184 nan 8.150 nan 0.000 0.445 164 F N -1.352 118.601 119.950 0.005 0.000 2.682 164 F HA 0.205 4.732 4.527 0.000 0.000 0.308 164 F C 0.392 176.190 175.800 -0.004 0.000 1.093 164 F CA 0.033 58.033 58.000 -0.000 0.000 1.244 164 F CB 0.474 39.470 39.000 -0.007 0.000 1.052 164 F HN 0.213 nan 8.300 nan 0.000 0.573 165 D N 1.562 122.030 120.400 0.114 0.000 2.746 165 D HA -0.151 4.488 4.640 -0.001 0.000 0.241 165 D C -0.692 175.650 176.300 0.070 0.000 1.140 165 D CA 0.872 54.912 54.000 0.066 0.000 0.707 165 D CB -0.807 40.015 40.800 0.036 0.000 1.034 165 D HN 0.192 nan 8.370 nan 0.000 0.423 166 V N -3.198 116.759 119.914 0.072 0.000 3.160 166 V HA 0.963 5.083 4.120 -0.001 0.000 0.310 166 V C 0.456 176.567 176.094 0.028 0.000 1.181 166 V CA -0.713 61.614 62.300 0.044 0.000 1.047 166 V CB 1.595 33.441 31.823 0.038 0.000 1.068 166 V HN 0.543 nan 8.190 nan 0.000 0.441 167 A N 1.503 124.332 122.820 0.015 0.000 2.540 167 A HA 0.479 4.798 4.320 -0.001 0.000 0.239 167 A C -1.287 176.298 177.584 0.002 0.000 1.061 167 A CA -0.183 51.859 52.037 0.008 0.000 0.758 167 A CB -0.502 18.500 19.000 0.003 0.000 0.991 167 A HN 0.857 nan 8.150 nan 0.000 0.502 168 P HA -0.159 nan 4.420 nan 0.000 0.216 168 P C 1.281 178.575 177.300 -0.009 0.000 1.150 168 P CA 1.251 64.349 63.100 -0.004 0.000 0.843 168 P CB 0.039 31.742 31.700 0.005 0.000 0.787 169 R N -0.787 119.711 120.500 -0.004 0.000 2.293 169 R HA 0.033 4.373 4.340 -0.001 0.000 0.219 169 R C 1.436 177.729 176.300 -0.011 0.000 1.091 169 R CA 0.965 57.063 56.100 -0.003 0.000 1.004 169 R CB -0.536 29.764 30.300 0.001 0.000 0.865 169 R HN 0.201 nan 8.270 nan 0.000 0.469 170 S N -0.001 115.688 115.700 -0.019 0.000 2.556 170 S HA 0.107 4.576 4.470 -0.001 0.000 0.216 170 S C 0.253 174.818 174.600 -0.058 0.000 0.970 170 S CA -0.139 58.043 58.200 -0.030 0.000 0.912 170 S CB 0.788 63.975 63.200 -0.023 0.000 0.790 170 S HN -0.085 nan 8.310 nan 0.000 0.504 171 V N 2.928 122.803 119.914 -0.065 0.000 2.350 171 V HA 0.322 4.441 4.120 -0.001 0.000 0.276 171 V C -0.508 175.525 176.094 -0.103 0.000 1.028 171 V CA -0.856 61.376 62.300 -0.114 0.000 0.860 171 V CB 1.349 33.098 31.823 -0.124 0.000 0.990 171 V HN 0.103 nan 8.190 nan 0.000 0.453 172 D N 4.462 124.784 120.400 -0.130 0.000 2.396 172 D HA 0.669 5.309 4.640 -0.001 0.000 0.225 172 D C -0.222 175.982 176.300 -0.159 0.000 1.121 172 D CA 0.179 54.136 54.000 -0.073 0.000 0.853 172 D CB 1.327 42.111 40.800 -0.026 0.000 1.043 172 D HN 0.776 nan 8.370 nan 0.000 0.500 173 A N 3.654 126.449 122.820 -0.042 0.000 2.594 173 A HA 0.693 5.012 4.320 -0.001 0.000 0.295 173 A C -1.158 176.544 177.584 0.197 0.000 1.071 173 A CA -0.781 51.240 52.037 -0.026 0.000 0.685 173 A CB 1.552 20.306 19.000 -0.410 0.000 1.285 173 A HN 0.475 nan 8.150 nan 0.000 0.405 174 Q N 1.051 121.055 119.800 0.340 0.000 2.359 174 Q HA 0.578 4.917 4.340 -0.001 0.000 0.274 174 Q C -1.328 174.763 176.000 0.152 0.000 1.074 174 Q CA -0.811 55.136 55.803 0.241 0.000 0.810 174 Q CB 2.617 31.445 28.738 0.150 0.000 1.342 174 Q HN 0.603 nan 8.270 nan 0.000 0.427 175 I N 3.682 124.291 120.570 0.064 0.000 2.404 175 I HA 0.510 4.680 4.170 -0.001 0.000 0.293 175 I C 0.081 176.199 176.117 0.002 0.000 0.992 175 I CA -0.571 60.695 61.300 -0.057 0.000 1.149 175 I CB 1.213 39.188 38.000 -0.041 0.000 1.315 175 I HN 0.658 nan 8.210 nan 0.000 0.446 176 I N 1.687 122.255 120.570 -0.003 0.000 3.206 176 I HA 1.018 5.187 4.170 -0.001 0.000 0.313 176 I C 0.385 176.555 176.117 0.088 0.000 1.103 176 I CA -0.651 60.682 61.300 0.055 0.000 0.985 176 I CB 2.126 40.143 38.000 0.030 0.000 1.240 176 I HN 0.689 nan 8.210 nan 0.000 0.464 177 G N 1.711 110.580 108.800 0.113 0.000 2.587 177 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.212 177 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.212 177 G C -0.558 174.300 174.900 -0.070 0.000 1.327 177 G CA 0.060 45.100 45.100 -0.100 0.000 0.898 177 G HN 1.187 nan 8.290 nan 0.000 0.551 178 E N -0.024 120.112 120.200 -0.108 0.000 2.502 178 E HA 0.106 4.455 4.350 -0.001 0.000 0.261 178 E C 0.311 176.920 176.600 0.016 0.000 0.974 178 E CA 0.041 56.411 56.400 -0.050 0.000 0.936 178 E CB 0.164 29.817 29.700 -0.078 0.000 0.926 178 E HN 0.712 nan 8.360 nan 0.000 0.459 179 H N 3.758 122.803 119.070 -0.042 0.000 3.224 179 H HA 0.347 4.902 4.556 -0.001 0.000 0.265 179 H C -0.050 175.248 175.328 -0.051 0.000 1.461 179 H CA 1.142 57.166 56.048 -0.040 0.000 1.509 179 H CB -0.376 29.367 29.762 -0.033 0.000 1.686 179 H HN 0.648 nan 8.280 nan 0.000 0.514 180 G N 2.884 111.524 108.800 -0.268 0.000 2.351 180 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.279 180 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.279 180 G C -0.097 174.741 174.900 -0.103 0.000 1.297 180 G CA -0.185 44.776 45.100 -0.232 0.000 0.886 180 G HN 0.324 nan 8.290 nan 0.000 0.493 181 D N 0.355 120.735 120.400 -0.032 0.000 2.263 181 D HA -0.048 4.591 4.640 -0.001 0.000 0.208 181 D C 2.398 178.737 176.300 0.065 0.000 0.971 181 D CA 2.024 56.042 54.000 0.031 0.000 0.867 181 D CB -0.111 40.729 40.800 0.066 0.000 0.929 181 D HN 0.575 nan 8.370 nan 0.000 0.492 182 T N -1.593 112.987 114.554 0.043 0.000 3.163 182 T HA 0.060 4.410 4.350 -0.001 0.000 0.252 182 T C 0.648 175.389 174.700 0.068 0.000 1.056 182 T CA -0.574 61.573 62.100 0.078 0.000 0.947 182 T CB -0.220 68.670 68.868 0.037 0.000 1.016 182 T HN 0.250 nan 8.240 nan 0.000 0.554 183 E N 2.127 122.372 120.200 0.074 0.000 2.422 183 E HA 0.348 4.697 4.350 -0.001 0.000 0.260 183 E C -0.217 176.480 176.600 0.161 0.000 1.108 183 E CA -0.750 55.703 56.400 0.089 0.000 0.943 183 E CB 0.396 30.140 29.700 0.073 0.000 0.961 183 E HN 0.612 nan 8.360 nan 0.000 0.443 184 L N -1.817 119.423 121.223 0.029 0.000 2.422 184 L HA 0.654 4.993 4.340 -0.001 0.000 0.264 184 L C -2.809 173.872 176.870 -0.316 0.000 0.984 184 L CA -2.859 51.869 54.840 -0.187 0.000 0.819 184 L CB 2.220 44.208 42.059 -0.119 0.000 1.330 184 L HN 0.369 nan 8.230 nan 0.000 0.410 185 P HA 0.143 nan 4.420 nan 0.000 0.278 185 P C -0.480 176.542 177.300 -0.463 0.000 1.238 185 P CA -0.286 62.304 63.100 -0.850 0.000 0.794 185 P CB 1.804 32.633 31.700 -1.450 0.000 0.955 186 V N 3.641 123.402 119.914 -0.256 0.000 2.174 186 V HA 0.100 4.220 4.120 -0.001 0.000 0.259 186 V C 1.049 177.204 176.094 0.102 0.000 1.261 186 V CA -0.111 62.179 62.300 -0.017 0.000 1.137 186 V CB -1.051 30.807 31.823 0.059 0.000 1.290 186 V HN 0.653 nan 8.190 nan 0.000 0.486 187 W N 1.588 122.960 121.300 0.121 0.000 2.465 187 W HA -0.161 4.497 4.660 -0.003 0.000 0.268 187 W C 2.592 179.163 176.519 0.087 0.000 1.242 187 W CA 0.990 58.415 57.345 0.133 0.000 1.248 187 W CB 0.012 29.525 29.460 0.087 0.000 1.118 187 W HN 0.652 nan 8.180 nan 0.000 0.587 188 S N -1.541 114.337 115.700 0.296 0.000 2.474 188 S HA -0.247 4.223 4.470 -0.001 0.000 0.235 188 S C 1.582 176.302 174.600 0.199 0.000 0.997 188 S CA 1.541 59.861 58.200 0.200 0.000 0.949 188 S CB -0.654 62.631 63.200 0.142 0.000 0.766 188 S HN 0.549 nan 8.310 nan 0.000 0.517 189 H N 0.942 120.077 119.070 0.108 0.000 2.481 189 H HA 0.468 5.022 4.556 -0.003 0.000 0.291 189 H C 0.941 176.303 175.328 0.057 0.000 1.009 189 H CA 0.368 56.455 56.048 0.064 0.000 1.282 189 H CB -0.178 29.610 29.762 0.043 0.000 1.457 189 H HN 0.453 nan 8.280 nan 0.000 0.525 190 A N 2.910 125.648 122.820 -0.137 0.000 2.573 190 A HA 0.056 4.375 4.320 -0.001 0.000 0.250 190 A C 0.072 177.495 177.584 -0.267 0.000 1.049 190 A CA 0.705 52.574 52.037 -0.280 0.000 0.767 190 A CB -0.531 18.394 19.000 -0.124 0.000 0.965 190 A HN 0.834 nan 8.150 nan 0.000 0.514 191 N N 1.402 119.880 118.700 -0.370 0.000 2.708 191 N HA 0.473 5.212 4.740 -0.001 0.000 0.257 191 N C -1.682 173.666 175.510 -0.270 0.000 1.373 191 N CA -0.737 52.142 53.050 -0.285 0.000 0.843 191 N CB 1.318 39.672 38.487 -0.221 0.000 1.503 191 N HN 0.336 nan 8.380 nan 0.000 0.504 192 I N 1.069 121.487 120.570 -0.254 0.000 2.405 192 I HA 0.378 4.547 4.170 -0.001 0.000 0.280 192 I C 0.698 176.738 176.117 -0.128 0.000 1.027 192 I CA -0.333 60.852 61.300 -0.192 0.000 1.161 192 I CB 1.253 39.121 38.000 -0.220 0.000 1.300 192 I HN 0.913 nan 8.210 nan 0.000 0.463 193 A N 4.669 127.434 122.820 -0.091 0.000 2.826 193 A HA -0.136 4.184 4.320 -0.001 0.000 0.274 193 A C 1.479 179.029 177.584 -0.056 0.000 1.443 193 A CA 1.103 53.105 52.037 -0.058 0.000 0.833 193 A CB -1.857 17.117 19.000 -0.044 0.000 1.023 193 A HN 1.718 nan 8.150 nan 0.000 0.600 194 G N -2.750 106.005 108.800 -0.075 0.000 2.195 194 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.224 194 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.224 194 G C -0.020 174.837 174.900 -0.072 0.000 0.990 194 G CA 0.543 45.607 45.100 -0.060 0.000 0.639 194 G HN 1.336 nan 8.290 nan 0.000 0.514 195 Q N 1.738 121.476 119.800 -0.103 0.000 2.289 195 Q HA 0.317 4.656 4.340 -0.001 0.000 0.273 195 Q C -2.271 173.644 176.000 -0.142 0.000 1.029 195 Q CA -0.993 54.740 55.803 -0.116 0.000 0.896 195 Q CB 1.161 29.802 28.738 -0.162 0.000 1.182 195 Q HN 0.295 nan 8.270 nan 0.000 0.385 196 P HA 0.052 nan 4.420 nan 0.000 0.280 196 P C 0.240 177.513 177.300 -0.045 0.000 1.386 196 P CA 0.049 63.120 63.100 -0.049 0.000 0.899 196 P CB 0.483 32.178 31.700 -0.009 0.000 1.098 197 L N 2.679 123.855 121.223 -0.078 0.000 2.017 197 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 197 L C 2.585 179.551 176.870 0.159 0.000 1.073 197 L CA 1.770 56.566 54.840 -0.074 0.000 0.745 197 L CB -0.742 41.252 42.059 -0.108 0.000 0.894 197 L HN 0.340 nan 8.230 nan 0.000 0.432 198 K N -0.077 120.384 120.400 0.101 0.000 2.057 198 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 198 K C 2.043 178.569 176.600 -0.123 0.000 1.049 198 K CA 1.860 58.004 56.287 -0.238 0.000 0.931 198 K CB -0.029 32.210 32.500 -0.436 0.000 0.714 198 K HN 0.187 nan 8.250 nan 0.000 0.440 199 T N 1.910 116.442 114.554 -0.036 0.000 2.708 199 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 199 T C 1.782 176.493 174.700 0.018 0.000 1.037 199 T CA 1.406 63.495 62.100 -0.019 0.000 1.146 199 T CB -0.151 68.716 68.868 -0.002 0.000 0.865 199 T HN 0.160 nan 8.240 nan 0.000 0.435 200 L N 0.372 121.643 121.223 0.080 0.000 2.046 200 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 200 L C 2.512 179.462 176.870 0.133 0.000 1.077 200 L CA 1.197 56.129 54.840 0.154 0.000 0.747 200 L CB -0.671 41.573 42.059 0.308 0.000 0.896 200 L HN 0.252 nan 8.230 nan 0.000 0.432 201 L N -0.474 120.840 121.223 0.151 0.000 2.046 201 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 201 L C 2.495 179.347 176.870 -0.030 0.000 1.077 201 L CA 1.307 56.167 54.840 0.033 0.000 0.747 201 L CB -0.503 41.567 42.059 0.017 0.000 0.896 201 L HN 0.274 nan 8.230 nan 0.000 0.432 202 E N -0.267 119.902 120.200 -0.051 0.000 2.204 202 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 202 E C 2.151 178.731 176.600 -0.034 0.000 0.990 202 E CA 0.898 57.262 56.400 -0.060 0.000 0.821 202 E CB -0.035 29.620 29.700 -0.076 0.000 0.750 202 E HN 0.558 nan 8.360 nan 0.000 0.477 203 Q N 0.205 119.995 119.800 -0.016 0.000 2.369 203 Q HA -0.029 4.311 4.340 -0.001 0.000 0.206 203 Q C 0.422 176.413 176.000 -0.015 0.000 0.963 203 Q CA 0.478 56.275 55.803 -0.010 0.000 0.894 203 Q CB 0.137 28.879 28.738 0.005 0.000 0.965 203 Q HN 0.119 nan 8.270 nan 0.000 0.475 204 R N 1.080 121.566 120.500 -0.024 0.000 2.577 204 R HA 0.212 4.551 4.340 -0.001 0.000 0.269 204 R C -2.382 173.901 176.300 -0.029 0.000 1.084 204 R CA -1.931 54.150 56.100 -0.032 0.000 1.163 204 R CB -0.272 29.997 30.300 -0.053 0.000 1.100 204 R HN -0.108 nan 8.270 nan 0.000 0.547 205 P HA -0.078 nan 4.420 nan 0.000 0.265 205 P C -0.702 176.585 177.300 -0.022 0.000 1.193 205 P CA 0.428 63.516 63.100 -0.021 0.000 0.765 205 P CB 0.397 32.085 31.700 -0.019 0.000 0.823 206 E N 1.569 121.758 120.200 -0.018 0.000 2.365 206 E HA -0.225 4.124 4.350 -0.001 0.000 0.237 206 E C 1.431 178.020 176.600 -0.019 0.000 1.238 206 E CA 1.152 57.543 56.400 -0.015 0.000 0.718 206 E CB -1.814 27.880 29.700 -0.009 0.000 1.218 206 E HN 0.789 nan 8.360 nan 0.000 0.387 207 G N 0.592 109.375 108.800 -0.028 0.000 2.422 207 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 207 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 207 G C 1.525 176.399 174.900 -0.044 0.000 1.146 207 G CA 1.004 46.081 45.100 -0.038 0.000 0.769 207 G HN 0.303 nan 8.290 nan 0.000 0.547 208 K N 0.443 120.818 120.400 -0.042 0.000 2.103 208 K HA -0.012 4.307 4.320 -0.001 0.000 0.207 208 K C 2.926 179.518 176.600 -0.013 0.000 1.048 208 K CA 1.035 57.295 56.287 -0.044 0.000 0.930 208 K CB -0.204 32.274 32.500 -0.036 0.000 0.716 208 K HN 0.281 nan 8.250 nan 0.000 0.444 209 A N 1.256 124.076 122.820 -0.000 0.000 1.902 209 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 209 A C 2.019 179.626 177.584 0.039 0.000 1.181 209 A CA 1.433 53.483 52.037 0.020 0.000 0.623 209 A CB -0.446 18.562 19.000 0.014 0.000 0.818 209 A HN 0.321 nan 8.150 nan 0.000 0.443 210 Q N -0.584 119.231 119.800 0.026 0.000 2.079 210 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 210 Q C 2.030 178.091 176.000 0.102 0.000 0.974 210 Q CA 1.396 57.228 55.803 0.047 0.000 0.840 210 Q CB -0.324 28.420 28.738 0.010 0.000 0.898 210 Q HN 0.731 nan 8.270 nan 0.000 0.430 211 I N 0.862 121.465 120.570 0.056 0.000 2.208 211 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 211 I C 2.497 178.759 176.117 0.242 0.000 1.097 211 I CA 1.318 62.659 61.300 0.069 0.000 1.363 211 I CB -0.242 37.641 38.000 -0.196 0.000 1.051 211 I HN 0.302 nan 8.210 nan 0.000 0.413 212 E N 0.358 120.656 120.200 0.164 0.000 2.072 212 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 212 E C 2.254 178.996 176.600 0.236 0.000 0.985 212 E CA 0.951 57.483 56.400 0.220 0.000 0.801 212 E CB 0.105 29.888 29.700 0.137 0.000 0.750 212 E HN 0.382 nan 8.360 nan 0.000 0.452 213 Q N 0.350 120.253 119.800 0.171 0.000 2.124 213 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 213 Q C 2.303 178.412 176.000 0.182 0.000 0.977 213 Q CA 1.026 56.913 55.803 0.140 0.000 0.850 213 Q CB -0.155 28.640 28.738 0.095 0.000 0.901 213 Q HN 0.460 nan 8.270 nan 0.000 0.429 214 I N -0.199 120.536 120.570 0.274 0.000 2.226 214 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 214 I C 2.129 178.479 176.117 0.388 0.000 1.100 214 I CA 0.980 62.490 61.300 0.350 0.000 1.374 214 I CB -0.313 37.980 38.000 0.488 0.000 1.057 214 I HN 0.083 nan 8.210 nan 0.000 0.413 215 F N 1.029 121.157 119.950 0.295 0.000 2.163 215 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 215 F C 2.297 178.149 175.800 0.086 0.000 1.094 215 F CA 1.239 59.331 58.000 0.152 0.000 1.290 215 F CB -0.470 38.629 39.000 0.165 0.000 1.017 215 F HN -0.247 nan 8.300 nan 0.000 0.483 216 V N 0.506 120.386 119.914 -0.056 0.000 2.407 216 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 216 V C 2.276 178.271 176.094 -0.165 0.000 1.055 216 V CA 2.312 64.508 62.300 -0.173 0.000 1.049 216 V CB -0.717 31.106 31.823 0.000 0.000 0.662 216 V HN 0.408 nan 8.190 nan 0.000 0.455 217 Q N -0.915 118.850 119.800 -0.057 0.000 2.230 217 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 217 Q C 2.283 178.241 176.000 -0.069 0.000 0.963 217 Q CA 1.770 57.555 55.803 -0.030 0.000 0.866 217 Q CB -0.233 28.525 28.738 0.032 0.000 0.931 217 Q HN 0.649 nan 8.270 nan 0.000 0.452 218 T N 0.702 115.197 114.554 -0.099 0.000 2.639 218 T HA -0.176 4.173 4.350 -0.001 0.000 0.261 218 T C 1.706 176.246 174.700 -0.266 0.000 1.053 218 T CA 1.156 63.182 62.100 -0.123 0.000 1.158 218 T CB -0.224 68.610 68.868 -0.058 0.000 0.863 218 T HN 0.253 nan 8.240 nan 0.000 0.413 219 R N 0.945 121.128 120.500 -0.529 0.000 2.103 219 R HA -0.144 4.195 4.340 -0.001 0.000 0.242 219 R C 0.786 176.901 176.300 -0.308 0.000 1.142 219 R CA 1.837 57.646 56.100 -0.486 0.000 0.960 219 R CB -0.184 29.684 30.300 -0.721 0.000 0.858 219 R HN 0.286 nan 8.270 nan 0.000 0.439 220 D N -0.581 119.694 120.400 -0.210 0.000 2.358 220 D HA 0.126 4.766 4.640 -0.001 0.000 0.224 220 D C 0.990 177.214 176.300 -0.127 0.000 1.123 220 D CA 0.396 54.360 54.000 -0.060 0.000 0.833 220 D CB 0.795 41.671 40.800 0.127 0.000 0.946 220 D HN 0.301 nan 8.370 nan 0.000 0.505 221 A N 1.101 123.814 122.820 -0.177 0.000 1.877 221 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 221 A C 2.309 179.802 177.584 -0.153 0.000 1.186 221 A CA 1.864 53.830 52.037 -0.118 0.000 0.620 221 A CB -0.512 18.438 19.000 -0.084 0.000 0.822 221 A HN 0.261 nan 8.150 nan 0.000 0.443 222 A N -1.083 121.562 122.820 -0.291 0.000 1.908 222 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 222 A C 2.071 179.545 177.584 -0.185 0.000 1.181 222 A CA 1.767 53.640 52.037 -0.274 0.000 0.627 222 A CB -0.843 17.919 19.000 -0.397 0.000 0.818 222 A HN 0.603 nan 8.150 nan 0.000 0.445 223 Y N 0.571 120.843 120.300 -0.046 0.000 2.200 223 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 223 Y C 2.234 178.118 175.900 -0.027 0.000 1.137 223 Y CA 0.856 58.934 58.100 -0.037 0.000 1.163 223 Y CB -0.825 37.609 38.460 -0.045 0.000 0.988 223 Y HN 0.292 nan 8.280 nan 0.000 0.518 224 D N 0.059 120.523 120.400 0.107 0.000 2.117 224 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 224 D C 2.252 178.570 176.300 0.030 0.000 0.987 224 D CA 1.329 55.363 54.000 0.057 0.000 0.829 224 D CB -0.382 40.437 40.800 0.031 0.000 0.961 224 D HN 0.319 nan 8.370 nan 0.000 0.460 225 I N 0.510 121.082 120.570 0.003 0.000 2.252 225 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 225 I C 2.335 178.452 176.117 0.000 0.000 1.102 225 I CA 0.580 61.871 61.300 -0.015 0.000 1.385 225 I CB -0.077 37.891 38.000 -0.053 0.000 1.064 225 I HN -0.063 nan 8.210 nan 0.000 0.414 226 I N 0.444 121.027 120.570 0.022 0.000 2.286 226 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 226 I C 2.713 178.858 176.117 0.047 0.000 1.115 226 I CA 1.360 62.685 61.300 0.043 0.000 1.392 226 I CB -0.371 37.673 38.000 0.074 0.000 1.065 226 I HN 0.366 nan 8.210 nan 0.000 0.418 227 Q N 1.207 121.038 119.800 0.052 0.000 2.084 227 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 227 Q C 2.263 178.282 176.000 0.031 0.000 0.978 227 Q CA 1.938 57.766 55.803 0.040 0.000 0.844 227 Q CB -0.046 28.716 28.738 0.040 0.000 0.898 227 Q HN 0.542 nan 8.270 nan 0.000 0.426 228 A N 1.315 124.151 122.820 0.027 0.000 1.898 228 A HA -0.125 4.195 4.320 -0.001 0.000 0.214 228 A C 1.702 179.302 177.584 0.027 0.000 1.183 228 A CA 1.564 53.615 52.037 0.023 0.000 0.622 228 A CB -0.058 18.953 19.000 0.019 0.000 0.824 228 A HN 0.503 nan 8.150 nan 0.000 0.444 229 K N -3.706 116.710 120.400 0.027 0.000 2.554 229 K HA 0.446 4.765 4.320 -0.001 0.000 0.211 229 K C 0.803 177.438 176.600 0.059 0.000 1.226 229 K CA 0.654 56.966 56.287 0.041 0.000 1.025 229 K CB 0.310 32.832 32.500 0.036 0.000 1.021 229 K HN 0.839 nan 8.250 nan 0.000 0.600 230 G N 0.330 109.161 108.800 0.051 0.000 2.234 230 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.235 230 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.235 230 G C 0.177 175.122 174.900 0.075 0.000 0.997 230 G CA -0.126 45.010 45.100 0.061 0.000 0.623 230 G HN 0.941 nan 8.290 nan 0.000 0.514 231 A N -1.371 121.500 122.820 0.086 0.000 2.597 231 A HA 0.919 5.238 4.320 -0.001 0.000 0.292 231 A C -0.254 177.347 177.584 0.029 0.000 1.057 231 A CA 0.839 52.944 52.037 0.112 0.000 0.674 231 A CB 0.716 19.837 19.000 0.201 0.000 1.278 231 A HN 1.967 nan 8.150 nan 0.000 0.416 232 T N -1.298 113.261 114.554 0.008 0.000 2.888 232 T HA 0.734 5.083 4.350 -0.001 0.000 0.284 232 T C -0.010 174.655 174.700 -0.058 0.000 1.017 232 T CA 0.371 62.368 62.100 -0.172 0.000 1.022 232 T CB 1.069 69.884 68.868 -0.088 0.000 1.013 232 T HN 1.650 nan 8.240 nan 0.000 0.465 233 Y N -0.660 119.562 120.300 -0.130 0.000 2.463 233 Y HA 0.297 4.847 4.550 -0.001 0.000 0.288 233 Y C 1.392 177.257 175.900 -0.059 0.000 1.041 233 Y CA -0.740 57.280 58.100 -0.133 0.000 1.054 233 Y CB -0.292 38.039 38.460 -0.215 0.000 1.380 233 Y HN 0.516 nan 8.280 nan 0.000 0.581 234 Y N 2.209 122.520 120.300 0.019 0.000 2.220 234 Y HA 0.129 4.678 4.550 -0.001 0.000 0.291 234 Y C 2.635 178.577 175.900 0.070 0.000 1.129 234 Y CA 1.393 59.549 58.100 0.093 0.000 1.161 234 Y CB -0.969 37.510 38.460 0.031 0.000 0.997 234 Y HN 0.305 nan 8.280 nan 0.000 0.522 235 G N -0.619 108.285 108.800 0.172 0.000 2.446 235 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 235 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 235 G C 1.960 176.924 174.900 0.107 0.000 1.168 235 G CA 1.332 46.501 45.100 0.115 0.000 0.771 235 G HN 0.352 nan 8.290 nan 0.000 0.551 236 V N 1.204 121.175 119.914 0.094 0.000 2.427 236 V HA 0.064 4.183 4.120 -0.001 0.000 0.248 236 V C 3.131 179.293 176.094 0.114 0.000 1.051 236 V CA 2.310 64.651 62.300 0.069 0.000 1.048 236 V CB -0.621 31.226 31.823 0.040 0.000 0.666 236 V HN 0.448 nan 8.190 nan 0.000 0.456 237 A N -0.265 122.668 122.820 0.188 0.000 1.883 237 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 237 A C 2.205 179.953 177.584 0.273 0.000 1.186 237 A CA 2.684 54.889 52.037 0.281 0.000 0.624 237 A CB -0.703 18.502 19.000 0.341 0.000 0.822 237 A HN 0.606 nan 8.150 nan 0.000 0.444 238 M N 0.082 119.804 119.600 0.204 0.000 2.175 238 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 238 M C 1.964 178.343 176.300 0.131 0.000 1.063 238 M CA 1.765 57.156 55.300 0.152 0.000 1.119 238 M CB -0.728 31.941 32.600 0.115 0.000 1.377 238 M HN 0.341 nan 8.290 nan 0.000 0.415 239 G N -0.175 108.691 108.800 0.109 0.000 2.418 239 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 239 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 239 G C 1.480 176.430 174.900 0.084 0.000 1.158 239 G CA 0.973 46.118 45.100 0.076 0.000 0.771 239 G HN 0.479 nan 8.290 nan 0.000 0.545 240 L N 0.716 121.995 121.223 0.093 0.000 2.046 240 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 240 L C 3.412 180.433 176.870 0.251 0.000 1.077 240 L CA 1.024 55.904 54.840 0.066 0.000 0.747 240 L CB -0.390 41.581 42.059 -0.146 0.000 0.896 240 L HN 0.303 nan 8.230 nan 0.000 0.432 241 A N 0.144 123.175 122.820 0.351 0.000 1.902 241 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 241 A C 2.340 180.037 177.584 0.187 0.000 1.181 241 A CA 1.927 54.144 52.037 0.300 0.000 0.623 241 A CB -0.484 18.619 19.000 0.172 0.000 0.818 241 A HN 0.305 nan 8.150 nan 0.000 0.443 242 R N 0.338 120.921 120.500 0.138 0.000 2.081 242 R HA -0.020 4.319 4.340 -0.001 0.000 0.235 242 R C 1.733 178.093 176.300 0.100 0.000 1.131 242 R CA 1.893 58.053 56.100 0.099 0.000 0.960 242 R CB -0.796 29.549 30.300 0.075 0.000 0.856 242 R HN 0.555 nan 8.270 nan 0.000 0.436 243 I N -0.141 120.491 120.570 0.103 0.000 2.226 243 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 243 I C 1.816 178.003 176.117 0.117 0.000 1.100 243 I CA 1.773 63.125 61.300 0.087 0.000 1.374 243 I CB -0.472 37.569 38.000 0.068 0.000 1.057 243 I HN 0.219 nan 8.210 nan 0.000 0.413 244 T N -0.079 114.589 114.554 0.189 0.000 2.746 244 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 244 T C 1.798 176.675 174.700 0.295 0.000 1.039 244 T CA 1.599 63.872 62.100 0.288 0.000 1.142 244 T CB -0.260 68.848 68.868 0.399 0.000 0.866 244 T HN 0.448 nan 8.240 nan 0.000 0.444 245 E N 0.976 121.300 120.200 0.206 0.000 2.051 245 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 245 E C 2.432 179.106 176.600 0.124 0.000 0.991 245 E CA 1.043 57.541 56.400 0.165 0.000 0.799 245 E CB -0.233 29.531 29.700 0.108 0.000 0.748 245 E HN 0.471 nan 8.360 nan 0.000 0.449 246 A N 0.915 123.785 122.820 0.084 0.000 1.940 246 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 246 A C 2.120 179.710 177.584 0.010 0.000 1.176 246 A CA 1.345 53.408 52.037 0.044 0.000 0.631 246 A CB -0.563 18.457 19.000 0.033 0.000 0.814 246 A HN 0.333 nan 8.150 nan 0.000 0.446 247 I N -2.059 118.499 120.570 -0.020 0.000 2.133 247 I HA -0.206 3.963 4.170 -0.001 0.000 0.238 247 I C 2.098 178.087 176.117 -0.213 0.000 1.074 247 I CA 1.426 62.623 61.300 -0.173 0.000 1.342 247 I CB -0.404 37.400 38.000 -0.327 0.000 1.053 247 I HN 0.294 nan 8.210 nan 0.000 0.404 248 F N 0.550 120.522 119.950 0.036 0.000 2.502 248 F HA -0.020 4.506 4.527 -0.001 0.000 0.298 248 F C 2.030 177.842 175.800 0.021 0.000 1.111 248 F CA 0.750 58.767 58.000 0.028 0.000 1.445 248 F CB -0.190 38.828 39.000 0.030 0.000 1.081 248 F HN -0.075 nan 8.300 nan 0.000 0.558 249 R N 0.204 120.798 120.500 0.156 0.000 2.388 249 R HA 0.068 4.407 4.340 -0.001 0.000 0.247 249 R C 0.061 176.391 176.300 0.049 0.000 0.931 249 R CA -0.109 56.048 56.100 0.096 0.000 1.082 249 R CB -1.182 29.166 30.300 0.081 0.000 1.135 249 R HN 0.130 nan 8.270 nan 0.000 0.525 250 N N 1.972 120.686 118.700 0.023 0.000 2.714 250 N HA -0.192 4.548 4.740 -0.001 0.000 0.253 250 N C 0.288 175.800 175.510 0.003 0.000 1.024 250 N CA 0.676 53.725 53.050 -0.002 0.000 0.726 250 N CB -0.632 37.856 38.487 0.001 0.000 0.908 250 N HN 0.388 nan 8.380 nan 0.000 0.542 251 E N 0.065 120.269 120.200 0.006 0.000 2.230 251 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 251 E C -0.194 176.408 176.600 0.003 0.000 0.987 251 E CA 0.451 56.857 56.400 0.010 0.000 0.841 251 E CB 0.100 29.811 29.700 0.018 0.000 0.783 251 E HN 0.468 nan 8.360 nan 0.000 0.481 252 D N -0.059 120.340 120.400 -0.003 0.000 2.772 252 D HA -0.168 4.472 4.640 -0.001 0.000 0.233 252 D C -0.698 175.600 176.300 -0.002 0.000 1.143 252 D CA 0.994 54.990 54.000 -0.006 0.000 0.700 252 D CB -1.317 39.479 40.800 -0.007 0.000 1.076 252 D HN 0.232 nan 8.370 nan 0.000 0.430 253 A N -0.299 122.523 122.820 0.003 0.000 2.327 253 A HA 0.560 4.879 4.320 -0.001 0.000 0.283 253 A C 0.536 178.123 177.584 0.005 0.000 1.127 253 A CA -0.443 51.599 52.037 0.008 0.000 0.810 253 A CB 1.122 20.131 19.000 0.016 0.000 1.066 253 A HN 0.077 nan 8.150 nan 0.000 0.492 254 V N 3.760 123.677 119.914 0.004 0.000 2.408 254 V HA 0.344 4.464 4.120 -0.001 0.000 0.267 254 V C -0.019 176.082 176.094 0.010 0.000 1.047 254 V CA 0.287 62.588 62.300 0.002 0.000 0.937 254 V CB -0.027 31.792 31.823 -0.007 0.000 0.999 254 V HN 0.671 nan 8.190 nan 0.000 0.472 255 L N 4.035 125.266 121.223 0.013 0.000 2.388 255 L HA 0.572 4.911 4.340 -0.001 0.000 0.264 255 L C 0.274 177.156 176.870 0.020 0.000 0.998 255 L CA -0.761 54.092 54.840 0.022 0.000 0.817 255 L CB 2.676 44.751 42.059 0.027 0.000 1.338 255 L HN 0.650 nan 8.230 nan 0.000 0.414 256 T N 0.289 114.858 114.554 0.026 0.000 2.727 256 T HA 0.521 4.870 4.350 -0.001 0.000 0.295 256 T C -0.156 174.559 174.700 0.026 0.000 0.915 256 T CA -0.570 61.545 62.100 0.025 0.000 1.066 256 T CB 0.489 69.377 68.868 0.033 0.000 0.891 256 T HN 0.472 nan 8.240 nan 0.000 0.516 257 V N -0.051 119.879 119.914 0.027 0.000 3.167 257 V HA 0.804 4.923 4.120 -0.001 0.000 0.310 257 V C -0.008 176.115 176.094 0.048 0.000 1.207 257 V CA -1.245 61.074 62.300 0.032 0.000 1.059 257 V CB 1.639 33.485 31.823 0.038 0.000 1.079 257 V HN 0.773 nan 8.190 nan 0.000 0.446 258 S N 1.015 116.762 115.700 0.078 0.000 2.448 258 S HA 0.764 5.233 4.470 -0.001 0.000 0.279 258 S C -0.075 174.639 174.600 0.190 0.000 1.195 258 S CA 0.327 58.612 58.200 0.142 0.000 1.051 258 S CB -0.460 62.845 63.200 0.175 0.000 0.948 258 S HN 1.770 nan 8.310 nan 0.000 0.493 259 A N 4.453 127.258 122.820 -0.026 0.000 2.454 259 A HA 0.706 5.025 4.320 -0.001 0.000 0.302 259 A C -0.851 176.194 177.584 -0.899 0.000 1.079 259 A CA -0.832 50.986 52.037 -0.364 0.000 0.731 259 A CB 1.002 19.888 19.000 -0.190 0.000 1.299 259 A HN 0.795 nan 8.150 nan 0.000 0.413 260 L N 1.718 122.038 121.223 -1.504 0.000 2.410 260 L HA 0.398 4.737 4.340 -0.001 0.000 0.273 260 L C -0.634 175.928 176.870 -0.513 0.000 1.152 260 L CA 0.403 54.527 54.840 -1.195 0.000 0.855 260 L CB -0.065 41.257 42.059 -1.229 0.000 1.129 260 L HN 0.539 nan 8.230 nan 0.000 0.463 261 L N 5.805 126.858 121.223 -0.284 0.000 2.307 261 L HA 0.426 4.765 4.340 -0.001 0.000 0.282 261 L C 0.221 177.037 176.870 -0.090 0.000 1.051 261 L CA -0.321 54.454 54.840 -0.107 0.000 0.804 261 L CB 1.024 43.102 42.059 0.032 0.000 1.197 261 L HN 0.648 nan 8.230 nan 0.000 0.431 262 E N 2.363 122.524 120.200 -0.065 0.000 4.044 262 E HA 0.302 4.651 4.350 -0.001 0.000 0.216 262 E C 0.635 177.228 176.600 -0.013 0.000 1.104 262 E CA 0.085 56.465 56.400 -0.033 0.000 1.383 262 E CB 1.095 30.767 29.700 -0.045 0.000 1.195 262 E HN 1.022 nan 8.360 nan 0.000 0.442 263 G N 1.222 110.024 108.800 0.004 0.000 2.380 263 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.197 263 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.197 263 G C 0.140 175.033 174.900 -0.012 0.000 1.001 263 G CA -0.703 44.398 45.100 0.001 0.000 0.668 263 G HN 0.266 nan 8.290 nan 0.000 0.483 264 E N -0.164 120.024 120.200 -0.020 0.000 2.415 264 E HA 0.490 4.839 4.350 -0.001 0.000 0.262 264 E C 0.528 177.152 176.600 0.041 0.000 1.038 264 E CA -0.074 56.273 56.400 -0.088 0.000 0.921 264 E CB -0.037 29.616 29.700 -0.077 0.000 0.950 264 E HN 0.468 nan 8.360 nan 0.000 0.438 265 Y N 0.481 120.737 120.300 -0.074 0.000 4.538 265 Y HA -0.359 4.191 4.550 -0.001 0.000 0.225 265 Y C 0.170 176.088 175.900 0.031 0.000 1.074 265 Y CA 1.106 59.156 58.100 -0.084 0.000 1.942 265 Y CB -2.355 35.968 38.460 -0.229 0.000 1.618 265 Y HN 0.775 nan 8.280 nan 0.000 0.642 266 E N -1.765 118.492 120.200 0.095 0.000 2.637 266 E HA -0.244 4.106 4.350 -0.001 0.000 0.265 266 E C -0.170 176.501 176.600 0.118 0.000 1.073 266 E CA 0.925 57.377 56.400 0.086 0.000 0.778 266 E CB -0.684 29.060 29.700 0.075 0.000 1.362 266 E HN 0.554 nan 8.360 nan 0.000 0.413 267 E N 0.617 120.906 120.200 0.148 0.000 2.312 267 E HA 0.451 4.800 4.350 -0.001 0.000 0.267 267 E C 0.064 176.711 176.600 0.079 0.000 0.894 267 E CA -0.451 56.023 56.400 0.124 0.000 0.773 267 E CB 1.728 31.534 29.700 0.177 0.000 1.241 267 E HN 0.324 nan 8.360 nan 0.000 0.432 268 E N -0.258 119.974 120.200 0.052 0.000 2.408 268 E HA 0.401 4.750 4.350 -0.001 0.000 0.275 268 E C -0.996 175.635 176.600 0.052 0.000 0.935 268 E CA -0.837 55.589 56.400 0.043 0.000 0.775 268 E CB 1.372 31.099 29.700 0.047 0.000 1.277 268 E HN 0.231 nan 8.360 nan 0.000 0.455 269 D N -0.284 120.165 120.400 0.082 0.000 2.705 269 D HA -0.165 4.474 4.640 -0.001 0.000 0.240 269 D C -1.685 174.700 176.300 0.141 0.000 1.137 269 D CA 1.086 55.201 54.000 0.191 0.000 0.677 269 D CB -0.558 40.358 40.800 0.193 0.000 1.049 269 D HN 0.470 nan 8.370 nan 0.000 0.427 270 V N 1.106 121.085 119.914 0.108 0.000 2.950 270 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 270 V C -1.448 174.700 176.094 0.088 0.000 1.297 270 V CA -0.919 61.407 62.300 0.043 0.000 0.962 270 V CB 1.471 33.259 31.823 -0.058 0.000 1.081 270 V HN 0.068 nan 8.190 nan 0.000 0.432 271 Y N 6.078 126.412 120.300 0.055 0.000 2.313 271 Y HA 0.772 5.322 4.550 -0.001 0.000 0.332 271 Y C 0.325 176.208 175.900 -0.027 0.000 1.071 271 Y CA 0.157 58.267 58.100 0.017 0.000 1.169 271 Y CB 1.591 40.084 38.460 0.055 0.000 1.192 271 Y HN 0.696 nan 8.280 nan 0.000 0.487 272 I N 1.068 121.673 120.570 0.060 0.000 2.984 272 I HA 0.478 4.648 4.170 -0.001 0.000 0.303 272 I C -0.406 175.738 176.117 0.045 0.000 1.381 272 I CA -0.911 60.398 61.300 0.015 0.000 0.988 272 I CB 1.972 39.911 38.000 -0.103 0.000 1.307 272 I HN 0.669 nan 8.210 nan 0.000 0.460 273 G N 4.826 113.653 108.800 0.045 0.000 2.356 273 G HA2 0.509 4.468 3.960 -0.001 0.000 0.273 273 G HA3 0.509 4.468 3.960 -0.001 0.000 0.273 273 G C -0.703 174.242 174.900 0.075 0.000 1.213 273 G CA 0.025 45.161 45.100 0.061 0.000 0.955 273 G HN 0.738 nan 8.290 nan 0.000 0.454 274 V N 0.287 120.222 119.914 0.036 0.000 3.147 274 V HA 0.767 4.886 4.120 -0.001 0.000 0.306 274 V C -2.662 173.435 176.094 0.006 0.000 1.209 274 V CA -2.850 59.443 62.300 -0.012 0.000 1.023 274 V CB 2.346 34.165 31.823 -0.007 0.000 1.059 274 V HN 0.533 nan 8.190 nan 0.000 0.435 275 P HA 0.497 nan 4.420 nan 0.000 0.268 275 P C -0.556 176.754 177.300 0.017 0.000 1.204 275 P CA 0.445 63.550 63.100 0.008 0.000 0.768 275 P CB 1.243 32.938 31.700 -0.009 0.000 0.842 276 A N 3.150 125.973 122.820 0.006 0.000 2.549 276 A HA 0.466 4.785 4.320 -0.001 0.000 0.297 276 A C -0.848 176.733 177.584 -0.006 0.000 1.061 276 A CA -0.699 51.336 52.037 -0.002 0.000 0.690 276 A CB 1.337 20.334 19.000 -0.006 0.000 1.287 276 A HN 0.256 nan 8.150 nan 0.000 0.402 277 V N 3.591 123.498 119.914 -0.013 0.000 2.439 277 V HA 0.216 4.336 4.120 -0.001 0.000 0.271 277 V C -0.203 175.884 176.094 -0.012 0.000 1.040 277 V CA 0.006 62.299 62.300 -0.013 0.000 1.002 277 V CB 0.349 32.162 31.823 -0.018 0.000 1.000 277 V HN 0.574 nan 8.190 nan 0.000 0.477 278 I N 6.025 126.590 120.570 -0.007 0.000 2.354 278 I HA 0.532 4.701 4.170 -0.001 0.000 0.292 278 I C 0.045 176.152 176.117 -0.017 0.000 0.989 278 I CA -0.264 61.031 61.300 -0.009 0.000 1.188 278 I CB 1.410 39.410 38.000 0.001 0.000 1.342 278 I HN 0.877 nan 8.210 nan 0.000 0.457 279 N N 4.885 123.566 118.700 -0.032 0.000 3.387 279 N HA 0.327 5.066 4.740 -0.001 0.000 0.322 279 N C 0.509 175.971 175.510 -0.081 0.000 1.588 279 N CA -0.758 52.267 53.050 -0.043 0.000 0.778 279 N CB 0.627 39.096 38.487 -0.031 0.000 1.883 279 N HN 0.164 nan 8.380 nan 0.000 0.628 280 R N -0.429 120.018 120.500 -0.088 0.000 2.200 280 R HA 0.102 4.442 4.340 -0.001 0.000 0.234 280 R C 0.240 176.457 176.300 -0.138 0.000 1.127 280 R CA 1.584 57.599 56.100 -0.142 0.000 0.989 280 R CB -1.054 29.192 30.300 -0.091 0.000 0.869 280 R HN 0.699 nan 8.270 nan 0.000 0.459 281 N N -0.798 117.850 118.700 -0.087 0.000 2.398 281 N HA 0.199 4.938 4.740 -0.001 0.000 0.188 281 N C 0.325 175.804 175.510 -0.051 0.000 1.122 281 N CA 0.682 53.692 53.050 -0.067 0.000 0.866 281 N CB 1.107 39.568 38.487 -0.044 0.000 0.970 281 N HN 0.400 nan 8.380 nan 0.000 0.462 282 G N 0.675 109.440 108.800 -0.059 0.000 2.594 282 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 282 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 282 G C -0.638 174.254 174.900 -0.015 0.000 1.163 282 G CA -0.652 44.431 45.100 -0.028 0.000 1.074 282 G HN 0.084 nan 8.290 nan 0.000 0.589 283 I N 2.557 123.128 120.570 0.001 0.000 2.363 283 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 283 I C 1.803 177.907 176.117 -0.021 0.000 1.075 283 I CA -0.116 61.178 61.300 -0.011 0.000 1.333 283 I CB 1.290 39.279 38.000 -0.017 0.000 1.415 283 I HN 0.626 nan 8.210 nan 0.000 0.502 284 R N 6.042 126.529 120.500 -0.023 0.000 2.062 284 R HA -0.024 4.316 4.340 -0.001 0.000 0.229 284 R C 0.183 176.464 176.300 -0.031 0.000 1.128 284 R CA 1.177 57.262 56.100 -0.025 0.000 0.960 284 R CB 0.227 30.513 30.300 -0.024 0.000 0.855 284 R HN 0.880 nan 8.270 nan 0.000 0.432 285 N N -1.789 116.890 118.700 -0.034 0.000 2.745 285 N HA 0.038 4.778 4.740 -0.001 0.000 0.256 285 N C -1.323 174.162 175.510 -0.041 0.000 1.268 285 N CA -0.656 52.369 53.050 -0.043 0.000 0.887 285 N CB 1.667 40.128 38.487 -0.042 0.000 1.575 285 N HN -0.204 nan 8.380 nan 0.000 0.496 286 V N 0.891 120.777 119.914 -0.046 0.000 2.614 286 V HA 0.169 4.289 4.120 -0.001 0.000 0.291 286 V C 0.316 176.393 176.094 -0.030 0.000 1.049 286 V CA -0.496 61.792 62.300 -0.022 0.000 1.038 286 V CB 1.281 33.102 31.823 -0.004 0.000 0.980 286 V HN 0.462 nan 8.190 nan 0.000 0.481 287 V N 4.650 124.561 119.914 -0.005 0.000 2.383 287 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 287 V C 0.252 176.322 176.094 -0.041 0.000 1.036 287 V CA -0.426 61.854 62.300 -0.033 0.000 0.889 287 V CB 1.292 33.101 31.823 -0.024 0.000 0.985 287 V HN 0.900 nan 8.190 nan 0.000 0.459 288 E N 4.997 125.090 120.200 -0.178 0.000 2.055 288 E HA 0.444 4.793 4.350 -0.001 0.000 0.274 288 E C -0.472 175.970 176.600 -0.264 0.000 0.949 288 E CA -0.377 55.761 56.400 -0.435 0.000 0.775 288 E CB 1.080 30.452 29.700 -0.547 0.000 1.097 288 E HN 0.746 nan 8.360 nan 0.000 0.404 289 I N 0.987 121.489 120.570 -0.114 0.000 2.676 289 I HA 0.624 4.793 4.170 -0.001 0.000 0.309 289 I C -2.345 173.749 176.117 -0.038 0.000 0.990 289 I CA -2.766 58.501 61.300 -0.054 0.000 1.168 289 I CB 1.182 39.164 38.000 -0.030 0.000 1.343 289 I HN 0.221 nan 8.210 nan 0.000 0.482 290 P HA 0.340 nan 4.420 nan 0.000 0.271 290 P C -1.047 176.263 177.300 0.016 0.000 1.220 290 P CA 0.028 63.117 63.100 -0.018 0.000 0.768 290 P CB 0.771 32.463 31.700 -0.012 0.000 0.848 291 L N 2.936 124.173 121.223 0.025 0.000 2.334 291 L HA 0.411 4.750 4.340 -0.001 0.000 0.276 291 L C 1.016 177.908 176.870 0.037 0.000 1.014 291 L CA -1.086 53.774 54.840 0.033 0.000 0.815 291 L CB 1.428 43.503 42.059 0.027 0.000 1.268 291 L HN 0.403 nan 8.230 nan 0.000 0.428 292 N N 0.158 118.886 118.700 0.047 0.000 2.327 292 N HA 0.029 4.768 4.740 -0.001 0.000 0.257 292 N C 0.287 175.822 175.510 0.042 0.000 1.281 292 N CA -0.374 52.703 53.050 0.044 0.000 0.942 292 N CB 0.410 38.929 38.487 0.054 0.000 1.199 292 N HN 0.456 nan 8.380 nan 0.000 0.532 293 D N -0.638 119.782 120.400 0.035 0.000 2.117 293 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 293 D C 1.301 177.622 176.300 0.035 0.000 0.987 293 D CA 1.355 55.374 54.000 0.032 0.000 0.829 293 D CB -0.159 40.655 40.800 0.023 0.000 0.961 293 D HN 0.840 nan 8.370 nan 0.000 0.460 294 E N 0.900 121.120 120.200 0.033 0.000 2.110 294 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 294 E C 1.708 178.330 176.600 0.037 0.000 0.988 294 E CA 1.011 57.428 56.400 0.028 0.000 0.804 294 E CB 0.140 29.856 29.700 0.027 0.000 0.745 294 E HN 0.277 nan 8.360 nan 0.000 0.458 295 E N 0.162 120.391 120.200 0.048 0.000 2.072 295 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 295 E C 2.274 178.927 176.600 0.089 0.000 0.982 295 E CA 1.085 57.518 56.400 0.054 0.000 0.803 295 E CB 0.012 29.738 29.700 0.044 0.000 0.755 295 E HN 0.336 nan 8.360 nan 0.000 0.453 296 Q N 0.383 120.231 119.800 0.081 0.000 2.061 296 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 296 Q C 2.470 178.549 176.000 0.132 0.000 0.984 296 Q CA 1.909 57.779 55.803 0.110 0.000 0.846 296 Q CB -0.220 28.565 28.738 0.079 0.000 0.902 296 Q HN 0.260 nan 8.270 nan 0.000 0.421 297 S N 0.878 116.630 115.700 0.087 0.000 2.356 297 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 297 S C 1.796 176.449 174.600 0.088 0.000 1.032 297 S CA 1.130 59.374 58.200 0.073 0.000 1.005 297 S CB -0.186 63.034 63.200 0.033 0.000 0.867 297 S HN 0.227 nan 8.310 nan 0.000 0.449 298 K N 0.034 120.481 120.400 0.078 0.000 2.057 298 K HA 0.042 4.361 4.320 -0.001 0.000 0.206 298 K C 1.897 178.565 176.600 0.114 0.000 1.050 298 K CA 1.377 57.711 56.287 0.080 0.000 0.935 298 K CB -0.394 32.124 32.500 0.030 0.000 0.715 298 K HN 0.423 nan 8.250 nan 0.000 0.439 299 F N 1.741 121.687 119.950 -0.007 0.000 2.134 299 F HA -0.188 4.339 4.527 0.000 0.000 0.299 299 F C 2.223 178.018 175.800 -0.009 0.000 1.097 299 F CA 1.344 59.320 58.000 -0.040 0.000 1.264 299 F CB -0.254 38.690 39.000 -0.094 0.000 1.001 299 F HN -0.024 nan 8.300 nan 0.000 0.479 300 A N -0.765 122.153 122.820 0.164 0.000 1.902 300 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 300 A C 2.009 179.593 177.584 0.000 0.000 1.181 300 A CA 2.054 54.141 52.037 0.082 0.000 0.623 300 A CB -1.407 17.670 19.000 0.128 0.000 0.818 300 A HN 0.646 nan 8.150 nan 0.000 0.443 301 H N -0.538 118.499 119.070 -0.055 0.000 2.387 301 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 301 H C 2.367 177.624 175.328 -0.118 0.000 1.090 301 H CA 1.841 57.849 56.048 -0.066 0.000 1.332 301 H CB -0.083 29.658 29.762 -0.035 0.000 1.386 301 H HN 0.421 nan 8.280 nan 0.000 0.516 302 S N -0.742 114.852 115.700 -0.176 0.000 2.368 302 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 302 S C 2.378 176.770 174.600 -0.346 0.000 1.029 302 S CA 0.952 58.985 58.200 -0.279 0.000 0.988 302 S CB -0.669 62.356 63.200 -0.291 0.000 0.838 302 S HN 0.631 nan 8.310 nan 0.000 0.462 303 A N 1.472 124.042 122.820 -0.415 0.000 1.902 303 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 303 A C 2.116 179.566 177.584 -0.225 0.000 1.181 303 A CA 1.946 53.782 52.037 -0.336 0.000 0.623 303 A CB -0.709 18.104 19.000 -0.312 0.000 0.818 303 A HN 0.637 nan 8.150 nan 0.000 0.443 304 K N -0.890 119.386 120.400 -0.207 0.000 2.057 304 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 304 K C 1.992 178.466 176.600 -0.210 0.000 1.049 304 K CA 1.803 57.986 56.287 -0.173 0.000 0.931 304 K CB -0.368 32.049 32.500 -0.138 0.000 0.714 304 K HN 0.425 nan 8.250 nan 0.000 0.440 305 T N 1.988 116.362 114.554 -0.300 0.000 2.684 305 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 305 T C 1.792 176.380 174.700 -0.186 0.000 1.036 305 T CA 1.563 63.502 62.100 -0.269 0.000 1.148 305 T CB -0.161 68.516 68.868 -0.319 0.000 0.863 305 T HN 0.167 nan 8.240 nan 0.000 0.436 306 L N 0.222 121.333 121.223 -0.187 0.000 2.027 306 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 306 L C 2.709 179.481 176.870 -0.164 0.000 1.074 306 L CA 1.377 56.121 54.840 -0.161 0.000 0.745 306 L CB -0.416 41.547 42.059 -0.160 0.000 0.898 306 L HN 0.190 nan 8.230 nan 0.000 0.433 307 K N -0.231 120.070 120.400 -0.164 0.000 2.147 307 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 307 K C 1.670 178.196 176.600 -0.125 0.000 1.049 307 K CA 1.287 57.481 56.287 -0.154 0.000 0.936 307 K CB -0.110 32.316 32.500 -0.124 0.000 0.722 307 K HN 0.262 nan 8.250 nan 0.000 0.446 308 D N 0.954 121.286 120.400 -0.113 0.000 2.117 308 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 308 D C 1.840 178.091 176.300 -0.082 0.000 0.987 308 D CA 1.020 54.967 54.000 -0.088 0.000 0.829 308 D CB -0.110 40.638 40.800 -0.086 0.000 0.961 308 D HN 0.154 nan 8.370 nan 0.000 0.460 309 I N 0.305 120.818 120.570 -0.094 0.000 2.315 309 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 309 I C 2.322 178.389 176.117 -0.084 0.000 1.117 309 I CA 0.721 61.972 61.300 -0.080 0.000 1.404 309 I CB -0.090 37.861 38.000 -0.083 0.000 1.071 309 I HN -0.051 nan 8.210 nan 0.000 0.419 310 M N 0.075 119.604 119.600 -0.118 0.000 2.159 310 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 310 M C 2.364 178.612 176.300 -0.087 0.000 1.063 310 M CA 1.856 57.074 55.300 -0.137 0.000 1.110 310 M CB -0.446 31.999 32.600 -0.259 0.000 1.374 310 M HN 0.261 nan 8.290 nan 0.000 0.411 311 A N -0.147 122.627 122.820 -0.076 0.000 2.119 311 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 311 A C 1.809 179.378 177.584 -0.025 0.000 1.153 311 A CA 1.181 53.192 52.037 -0.043 0.000 0.692 311 A CB -0.430 18.545 19.000 -0.041 0.000 0.799 311 A HN 0.523 nan 8.150 nan 0.000 0.458 312 E N -0.431 119.751 120.200 -0.031 0.000 2.481 312 E HA 0.244 4.593 4.350 -0.001 0.000 0.198 312 E C 0.349 176.943 176.600 -0.011 0.000 1.027 312 E CA 0.128 56.517 56.400 -0.019 0.000 0.900 312 E CB 0.277 29.963 29.700 -0.023 0.000 0.993 312 E HN 0.496 nan 8.360 nan 0.000 0.482 313 A N 2.418 125.232 122.820 -0.011 0.000 2.437 313 A HA 0.044 4.363 4.320 -0.001 0.000 0.303 313 A C 1.211 178.812 177.584 0.028 0.000 1.324 313 A CA -0.284 51.757 52.037 0.006 0.000 0.983 313 A CB -0.139 18.862 19.000 0.001 0.000 1.142 313 A HN 0.283 nan 8.150 nan 0.000 0.541 314 E N 2.213 122.429 120.200 0.027 0.000 2.160 314 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 314 E C 0.679 177.313 176.600 0.057 0.000 0.991 314 E CA 1.768 58.188 56.400 0.034 0.000 0.810 314 E CB -0.181 29.533 29.700 0.023 0.000 0.742 314 E HN 0.720 nan 8.360 nan 0.000 0.466 315 E N 0.973 121.217 120.200 0.073 0.000 2.204 315 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 315 E C 1.904 178.627 176.600 0.206 0.000 0.990 315 E CA 0.835 57.307 56.400 0.119 0.000 0.821 315 E CB -0.122 29.663 29.700 0.143 0.000 0.750 315 E HN 0.347 nan 8.360 nan 0.000 0.477 316 L N 0.004 121.330 121.223 0.171 0.000 2.552 316 L HA 0.026 4.366 4.340 -0.001 0.000 0.227 316 L C 0.786 177.756 176.870 0.166 0.000 1.146 316 L CA 0.488 55.447 54.840 0.198 0.000 0.858 316 L CB 0.019 42.152 42.059 0.124 0.000 0.969 316 L HN -0.003 nan 8.230 nan 0.000 0.451 317 K N 0.000 120.469 120.400 0.115 0.000 2.780 317 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.337 56.287 0.082 0.000 0.838 317 K CB 0.000 32.532 32.500 0.053 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543