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 2wea_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 A N 0.413 123.272 122.820 0.066 0.000 2.281 2 A HA 1.010 5.338 4.320 0.014 0.000 0.329 2 A C 0.347 178.010 177.584 0.132 0.000 1.122 2 A CA 0.226 52.311 52.037 0.081 0.000 0.850 2 A CB 0.859 19.904 19.000 0.075 0.000 1.207 2 A HN 2.633 nan 8.150 nan 0.000 0.495 3 S N -0.895 114.888 115.700 0.139 0.000 2.611 3 S HA 0.860 5.339 4.470 0.014 0.000 0.268 3 S C -0.487 174.244 174.600 0.219 0.000 1.156 3 S CA -0.058 58.284 58.200 0.235 0.000 0.817 3 S CB 1.079 64.369 63.200 0.151 0.000 1.122 3 S HN 2.414 nan 8.310 nan 0.000 0.466 4 G N -0.404 108.621 108.800 0.375 0.000 2.601 4 G HA2 0.562 4.530 3.960 0.014 0.000 0.291 4 G HA3 0.562 4.530 3.960 0.014 0.000 0.291 4 G C -2.071 173.124 174.900 0.492 0.000 1.456 4 G CA -0.410 44.883 45.100 0.322 0.000 0.804 4 G HN 1.296 nan 8.290 nan 0.000 0.499 5 V N 0.665 120.797 119.914 0.363 0.000 2.378 5 V HA 0.711 4.839 4.120 0.014 0.000 0.288 5 V C 0.466 176.728 176.094 0.280 0.000 1.016 5 V CA -0.488 62.033 62.300 0.369 0.000 0.840 5 V CB 1.093 33.096 31.823 0.300 0.000 0.994 5 V HN 1.292 nan 8.190 nan 0.000 0.431 6 A N 3.502 126.521 122.820 0.331 0.000 2.276 6 A HA 0.718 5.046 4.320 0.014 0.000 0.316 6 A C 0.295 177.964 177.584 0.143 0.000 1.229 6 A CA -0.341 51.826 52.037 0.216 0.000 0.851 6 A CB 0.564 19.724 19.000 0.267 0.000 1.165 6 A HN 0.699 nan 8.150 nan 0.000 0.513 7 T N 3.113 117.706 114.554 0.065 0.000 2.771 7 T HA 0.404 4.762 4.350 0.014 0.000 0.291 7 T C 0.229 174.932 174.700 0.005 0.000 0.954 7 T CA -0.307 61.818 62.100 0.042 0.000 1.045 7 T CB 0.286 69.172 68.868 0.031 0.000 0.917 7 T HN 0.861 nan 8.240 nan 0.000 0.484 8 N N 1.042 119.762 118.700 0.033 0.000 2.430 8 N HA 0.614 5.363 4.740 0.014 0.000 0.298 8 N C -1.144 174.423 175.510 0.095 0.000 1.130 8 N CA -0.744 52.341 53.050 0.058 0.000 0.894 8 N CB 1.208 39.783 38.487 0.147 0.000 1.209 8 N HN 0.331 nan 8.380 nan 0.000 0.503 9 T N 0.757 115.364 114.554 0.087 0.000 2.928 9 T HA 0.470 4.829 4.350 0.014 0.000 0.296 9 T C -2.930 171.726 174.700 -0.073 0.000 1.000 9 T CA -1.006 61.111 62.100 0.027 0.000 0.989 9 T CB 1.912 70.765 68.868 -0.025 0.000 1.005 9 T HN 0.513 nan 8.240 nan 0.000 0.442 10 P HA 0.234 nan 4.420 nan 0.000 0.275 10 P C 0.329 177.437 177.300 -0.319 0.000 1.228 10 P CA -0.281 62.451 63.100 -0.614 0.000 0.786 10 P CB 0.475 31.762 31.700 -0.688 0.000 0.927 11 T N -0.931 113.452 114.554 -0.285 0.000 2.771 11 T HA 0.491 4.850 4.350 0.014 0.000 0.290 11 T C 0.550 175.155 174.700 -0.159 0.000 1.005 11 T CA -0.718 61.284 62.100 -0.163 0.000 0.944 11 T CB -0.131 68.675 68.868 -0.103 0.000 1.147 11 T HN 0.486 nan 8.240 nan 0.000 0.534 12 A N 0.732 123.488 122.820 -0.108 0.000 2.567 12 A HA 0.238 4.566 4.320 0.014 0.000 0.240 12 A C 0.907 178.417 177.584 -0.123 0.000 1.053 12 A CA 0.411 52.385 52.037 -0.105 0.000 0.755 12 A CB -1.551 17.409 19.000 -0.067 0.000 0.978 12 A HN 1.037 nan 8.150 nan 0.000 0.507 13 N N 0.622 119.214 118.700 -0.181 0.000 2.753 13 N HA -0.187 4.561 4.740 0.014 0.000 0.251 13 N C -0.584 174.764 175.510 -0.271 0.000 1.097 13 N CA 0.805 53.663 53.050 -0.321 0.000 0.786 13 N CB -0.953 37.197 38.487 -0.562 0.000 1.137 13 N HN 0.830 nan 8.380 nan 0.000 0.566 14 D N -1.404 118.894 120.400 -0.170 0.000 2.772 14 D HA -0.207 4.441 4.640 0.014 0.000 0.233 14 D C 1.054 177.376 176.300 0.035 0.000 1.143 14 D CA 1.110 55.006 54.000 -0.174 0.000 0.700 14 D CB -0.888 39.952 40.800 0.066 0.000 1.076 14 D HN 0.582 nan 8.370 nan 0.000 0.430 15 E N 0.921 121.165 120.200 0.073 0.000 2.153 15 E HA -0.169 4.189 4.350 0.014 0.000 0.194 15 E C 0.744 177.430 176.600 0.144 0.000 0.988 15 E CA 1.587 58.115 56.400 0.213 0.000 0.811 15 E CB 0.428 30.230 29.700 0.171 0.000 0.746 15 E HN 0.793 nan 8.360 nan 0.000 0.466 16 E N -2.245 117.967 120.200 0.021 0.000 2.454 16 E HA 0.329 4.687 4.350 0.014 0.000 0.279 16 E C -1.406 175.128 176.600 -0.109 0.000 1.029 16 E CA -0.891 55.570 56.400 0.102 0.000 0.831 16 E CB 0.601 30.373 29.700 0.120 0.000 1.405 16 E HN -0.109 nan 8.360 nan 0.000 0.463 17 Y N 0.522 120.876 120.300 0.090 0.000 2.376 17 Y HA 0.466 5.024 4.550 0.014 0.000 0.340 17 Y C -0.053 175.862 175.900 0.025 0.000 0.965 17 Y CA -0.922 57.215 58.100 0.061 0.000 1.078 17 Y CB 1.807 40.323 38.460 0.094 0.000 1.193 17 Y HN 0.521 nan 8.280 nan 0.000 0.452 18 I N -0.350 120.262 120.570 0.070 0.000 2.562 18 I HA 0.892 5.070 4.170 0.014 0.000 0.301 18 I C -0.791 175.272 176.117 -0.090 0.000 1.003 18 I CA -0.549 60.745 61.300 -0.009 0.000 1.127 18 I CB 2.322 40.305 38.000 -0.028 0.000 1.304 18 I HN 0.450 nan 8.210 nan 0.000 0.446 19 T N 5.224 119.649 114.554 -0.215 0.000 2.921 19 T HA 0.466 4.824 4.350 0.014 0.000 0.297 19 T C -2.778 171.802 174.700 -0.200 0.000 1.013 19 T CA -1.026 60.865 62.100 -0.349 0.000 0.990 19 T CB 1.992 70.228 68.868 -1.053 0.000 1.023 19 T HN 0.527 nan 8.240 nan 0.000 0.447 20 P HA 0.436 nan 4.420 nan 0.000 0.275 20 P C -1.118 176.148 177.300 -0.058 0.000 1.227 20 P CA -0.368 62.690 63.100 -0.071 0.000 0.781 20 P CB 0.880 32.547 31.700 -0.055 0.000 0.906 21 V N 2.859 122.739 119.914 -0.056 0.000 2.668 21 V HA 0.249 4.377 4.120 0.014 0.000 0.304 21 V C 0.018 176.055 176.094 -0.094 0.000 1.071 21 V CA -0.395 61.847 62.300 -0.097 0.000 0.894 21 V CB 2.190 33.938 31.823 -0.124 0.000 1.008 21 V HN 0.468 nan 8.190 nan 0.000 0.425 22 T N 6.461 120.957 114.554 -0.097 0.000 2.733 22 T HA 0.634 4.992 4.350 0.014 0.000 0.294 22 T C -0.202 174.452 174.700 -0.077 0.000 0.956 22 T CA 0.042 62.104 62.100 -0.063 0.000 0.987 22 T CB 0.288 69.131 68.868 -0.042 0.000 0.920 22 T HN 0.409 nan 8.240 nan 0.000 0.470 23 I N 2.375 122.911 120.570 -0.056 0.000 2.382 23 I HA 0.422 4.600 4.170 0.014 0.000 0.286 23 I C 1.114 177.263 176.117 0.053 0.000 1.002 23 I CA -0.678 60.577 61.300 -0.076 0.000 1.135 23 I CB 1.471 39.346 38.000 -0.208 0.000 1.288 23 I HN 0.861 nan 8.210 nan 0.000 0.448 24 G N 4.391 113.229 108.800 0.064 0.000 2.341 24 G HA2 -0.177 3.791 3.960 0.014 0.000 0.292 24 G HA3 -0.177 3.791 3.960 0.014 0.000 0.292 24 G C 1.032 175.978 174.900 0.077 0.000 1.021 24 G CA 0.709 45.879 45.100 0.116 0.000 0.905 24 G HN 1.460 nan 8.290 nan 0.000 0.508 25 G N -2.590 106.236 108.800 0.043 0.000 2.205 25 G HA2 -0.134 3.834 3.960 0.014 0.000 0.261 25 G HA3 -0.134 3.834 3.960 0.014 0.000 0.261 25 G C 0.447 175.364 174.900 0.028 0.000 0.980 25 G CA 0.969 46.086 45.100 0.029 0.000 0.632 25 G HN 1.681 nan 8.290 nan 0.000 0.533 26 T N 2.049 116.631 114.554 0.047 0.000 2.767 26 T HA 0.552 4.911 4.350 0.014 0.000 0.288 26 T C 0.224 174.939 174.700 0.024 0.000 0.963 26 T CA 0.278 62.404 62.100 0.043 0.000 1.019 26 T CB 1.581 70.495 68.868 0.077 0.000 0.923 26 T HN 0.192 nan 8.240 nan 0.000 0.468 27 T N 4.925 119.483 114.554 0.007 0.000 2.749 27 T HA 0.455 4.813 4.350 0.014 0.000 0.295 27 T C -0.288 174.406 174.700 -0.010 0.000 0.936 27 T CA -0.544 61.549 62.100 -0.011 0.000 1.060 27 T CB 0.180 69.037 68.868 -0.017 0.000 0.904 27 T HN 0.138 nan 8.240 nan 0.000 0.500 28 L N 3.814 125.024 121.223 -0.022 0.000 2.330 28 L HA 0.481 4.829 4.340 0.014 0.000 0.271 28 L C 0.266 177.112 176.870 -0.040 0.000 1.013 28 L CA -0.685 54.141 54.840 -0.023 0.000 0.816 28 L CB 1.415 43.460 42.059 -0.023 0.000 1.287 28 L HN 0.454 nan 8.230 nan 0.000 0.435 29 N N 2.869 121.542 118.700 -0.044 0.000 2.462 29 N HA 0.472 5.220 4.740 0.014 0.000 0.242 29 N C -1.035 174.447 175.510 -0.046 0.000 1.010 29 N CA -0.132 52.888 53.050 -0.049 0.000 0.939 29 N CB 0.728 39.182 38.487 -0.056 0.000 1.127 29 N HN 0.394 nan 8.380 nan 0.000 0.509 30 L N 1.232 122.443 121.223 -0.020 0.000 2.334 30 L HA 0.443 4.791 4.340 0.014 0.000 0.272 30 L C 0.595 177.512 176.870 0.078 0.000 1.020 30 L CA -1.033 53.806 54.840 -0.001 0.000 0.812 30 L CB 1.241 43.300 42.059 0.001 0.000 1.264 30 L HN 0.317 nan 8.230 nan 0.000 0.439 31 N N 1.613 120.350 118.700 0.060 0.000 2.437 31 N HA 0.203 4.951 4.740 0.014 0.000 0.243 31 N C -0.988 174.650 175.510 0.213 0.000 1.041 31 N CA -0.267 52.863 53.050 0.134 0.000 0.940 31 N CB 0.232 38.781 38.487 0.102 0.000 1.133 31 N HN 0.179 nan 8.380 nan 0.000 0.506 32 F N 1.629 121.507 119.950 -0.120 0.000 2.495 32 F HA 0.182 4.718 4.527 0.015 0.000 0.365 32 F C 0.872 176.618 175.800 -0.090 0.000 1.090 32 F CA -0.531 57.313 58.000 -0.261 0.000 1.235 32 F CB 0.543 39.122 39.000 -0.702 0.000 1.119 32 F HN 0.366 nan 8.300 nan 0.000 0.562 33 D N 1.761 122.184 120.400 0.039 0.000 2.473 33 D HA 0.124 4.772 4.640 0.014 0.000 0.253 33 D C 0.756 177.134 176.300 0.130 0.000 1.233 33 D CA -0.319 53.760 54.000 0.132 0.000 0.908 33 D CB 1.095 41.994 40.800 0.165 0.000 1.170 33 D HN 0.548 nan 8.370 nan 0.000 0.558 34 T N -0.068 114.592 114.554 0.177 0.000 3.163 34 T HA 0.107 4.465 4.350 0.014 0.000 0.260 34 T C 1.497 176.494 174.700 0.496 0.000 1.156 34 T CA 0.520 62.779 62.100 0.265 0.000 1.072 34 T CB 0.116 69.078 68.868 0.157 0.000 0.937 34 T HN 0.311 nan 8.240 nan 0.000 0.528 35 G N 0.148 109.212 108.800 0.440 0.000 3.189 35 G HA2 0.381 4.349 3.960 0.014 0.000 0.225 35 G HA3 0.381 4.349 3.960 0.014 0.000 0.225 35 G C 0.144 175.383 174.900 0.564 0.000 1.159 35 G CA -0.122 45.301 45.100 0.538 0.000 0.763 35 G HN 0.584 nan 8.290 nan 0.000 0.549 36 S N -1.206 114.741 115.700 0.413 0.000 2.548 36 S HA 0.631 5.110 4.470 0.014 0.000 0.286 36 S C 0.248 174.985 174.600 0.228 0.000 1.098 36 S CA 0.149 58.551 58.200 0.336 0.000 0.930 36 S CB 1.840 65.229 63.200 0.316 0.000 1.070 36 S HN 0.396 nan 8.310 nan 0.000 0.480 37 A N 2.688 125.615 122.820 0.178 0.000 2.503 37 A HA 0.439 4.767 4.320 0.014 0.000 0.263 37 A C -0.421 177.202 177.584 0.066 0.000 1.258 37 A CA -0.203 51.904 52.037 0.115 0.000 0.936 37 A CB -0.253 18.812 19.000 0.108 0.000 1.070 37 A HN 0.724 nan 8.150 nan 0.000 0.522 38 D N -0.487 119.957 120.400 0.074 0.000 2.181 38 D HA 0.475 5.123 4.640 0.014 0.000 0.248 38 D C -0.736 175.527 176.300 -0.062 0.000 1.020 38 D CA 0.026 54.031 54.000 0.008 0.000 0.891 38 D CB 1.868 42.700 40.800 0.053 0.000 1.187 38 D HN 0.164 nan 8.370 nan 0.000 0.443 39 L N 4.160 125.292 121.223 -0.151 0.000 2.337 39 L HA 0.439 4.787 4.340 0.014 0.000 0.269 39 L C -1.334 175.385 176.870 -0.251 0.000 1.018 39 L CA -0.628 54.079 54.840 -0.221 0.000 0.876 39 L CB 0.204 42.139 42.059 -0.207 0.000 1.236 39 L HN 0.493 nan 8.230 nan 0.000 0.436 40 W N 6.110 127.185 121.300 -0.375 0.000 2.689 40 W HA 0.731 5.399 4.660 0.014 0.000 0.340 40 W C -1.724 174.682 176.519 -0.189 0.000 1.060 40 W CA -0.973 56.091 57.345 -0.468 0.000 1.218 40 W CB 1.248 30.173 29.460 -0.892 0.000 1.410 40 W HN 0.247 nan 8.180 nan 0.000 0.528 41 V N 0.348 120.392 119.914 0.217 0.000 2.925 41 V HA 0.557 4.685 4.120 0.014 0.000 0.311 41 V C -0.810 175.544 176.094 0.434 0.000 1.104 41 V CA -1.248 61.155 62.300 0.172 0.000 0.954 41 V CB 1.695 33.552 31.823 0.057 0.000 1.022 41 V HN 0.493 nan 8.190 nan 0.000 0.427 42 F N 2.917 122.965 119.950 0.163 0.000 2.563 42 F HA 0.581 5.117 4.527 0.014 0.000 0.363 42 F C 1.174 177.080 175.800 0.175 0.000 1.123 42 F CA 1.346 59.442 58.000 0.160 0.000 1.307 42 F CB 1.056 40.042 39.000 -0.024 0.000 1.115 42 F HN 1.027 nan 8.300 nan 0.000 0.592 43 S N -0.708 115.158 115.700 0.276 0.000 2.671 43 S HA 0.366 4.844 4.470 0.014 0.000 0.277 43 S C 0.423 175.092 174.600 0.115 0.000 1.165 43 S CA -0.163 58.158 58.200 0.202 0.000 0.822 43 S CB 1.234 64.563 63.200 0.214 0.000 1.150 43 S HN 0.618 nan 8.310 nan 0.000 0.479 44 T N -1.423 113.149 114.554 0.030 0.000 3.155 44 T HA 0.101 4.459 4.350 0.014 0.000 0.264 44 T C 0.860 175.571 174.700 0.019 0.000 1.160 44 T CA 1.066 63.170 62.100 0.007 0.000 1.075 44 T CB -0.647 68.186 68.868 -0.060 0.000 0.921 44 T HN 0.723 nan 8.240 nan 0.000 0.533 45 E N 0.432 120.656 120.200 0.040 0.000 2.435 45 E HA 0.233 4.591 4.350 0.014 0.000 0.195 45 E C 0.413 177.036 176.600 0.040 0.000 1.029 45 E CA -0.135 56.295 56.400 0.050 0.000 0.865 45 E CB 0.015 29.769 29.700 0.090 0.000 0.833 45 E HN 0.537 nan 8.360 nan 0.000 0.510 46 L N 1.881 123.129 121.223 0.043 0.000 2.466 46 L HA 0.185 4.533 4.340 0.014 0.000 0.257 46 L C -2.076 174.817 176.870 0.038 0.000 1.189 46 L CA -2.132 52.723 54.840 0.025 0.000 0.813 46 L CB -0.038 42.037 42.059 0.027 0.000 1.118 46 L HN -0.230 nan 8.230 nan 0.000 0.471 47 P HA -0.030 nan 4.420 nan 0.000 0.266 47 P C -0.038 177.298 177.300 0.061 0.000 1.195 47 P CA 0.087 63.211 63.100 0.040 0.000 0.768 47 P CB 0.772 32.495 31.700 0.037 0.000 0.838 48 A N 3.164 126.018 122.820 0.056 0.000 1.948 48 A HA -0.234 4.094 4.320 0.014 0.000 0.220 48 A C 2.183 179.818 177.584 0.085 0.000 1.177 48 A CA 2.474 54.551 52.037 0.066 0.000 0.636 48 A CB -1.725 17.305 19.000 0.049 0.000 0.815 48 A HN 0.624 nan 8.150 nan 0.000 0.449 49 S N -0.515 115.231 115.700 0.077 0.000 2.399 49 S HA -0.235 4.243 4.470 0.014 0.000 0.231 49 S C 1.779 176.455 174.600 0.128 0.000 1.022 49 S CA 1.432 59.684 58.200 0.088 0.000 0.983 49 S CB -0.517 62.725 63.200 0.070 0.000 0.803 49 S HN 0.721 nan 8.310 nan 0.000 0.480 50 Q N 0.517 120.400 119.800 0.138 0.000 2.389 50 Q HA 0.087 4.435 4.340 0.014 0.000 0.204 50 Q C 2.185 178.363 176.000 0.296 0.000 0.944 50 Q CA 0.689 56.611 55.803 0.199 0.000 0.908 50 Q CB -0.139 28.682 28.738 0.138 0.000 1.002 50 Q HN 0.727 nan 8.270 nan 0.000 0.493 51 Q N 0.141 120.085 119.800 0.240 0.000 2.245 51 Q HA 0.045 4.393 4.340 0.014 0.000 0.201 51 Q C 0.288 176.456 176.000 0.281 0.000 0.955 51 Q CA 0.083 56.053 55.803 0.278 0.000 0.870 51 Q CB 0.375 29.222 28.738 0.182 0.000 0.945 51 Q HN 0.091 nan 8.270 nan 0.000 0.461 52 S N 0.066 115.894 115.700 0.213 0.000 2.552 52 S HA 0.207 4.685 4.470 0.014 0.000 0.289 52 S C 1.010 175.686 174.600 0.127 0.000 1.304 52 S CA 0.699 58.984 58.200 0.142 0.000 1.063 52 S CB 0.624 63.884 63.200 0.101 0.000 0.848 52 S HN 0.648 nan 8.310 nan 0.000 0.499 53 G N 1.990 110.797 108.800 0.012 0.000 2.143 53 G HA2 -0.209 3.759 3.960 0.014 0.000 0.249 53 G HA3 -0.209 3.759 3.960 0.014 0.000 0.249 53 G C -0.252 174.416 174.900 -0.386 0.000 0.981 53 G CA 0.260 45.270 45.100 -0.150 0.000 0.665 53 G HN 0.819 nan 8.290 nan 0.000 0.528 54 H N -0.639 118.387 119.070 -0.073 0.000 2.928 54 H HA 0.690 5.255 4.556 0.014 0.000 0.371 54 H C -0.269 175.020 175.328 -0.066 0.000 1.186 54 H CA -0.127 55.831 56.048 -0.150 0.000 1.134 54 H CB 1.756 31.347 29.762 -0.286 0.000 1.824 54 H HN 0.165 nan 8.280 nan 0.000 0.554 55 S N 1.171 116.909 115.700 0.064 0.000 2.562 55 S HA 0.490 4.968 4.470 0.014 0.000 0.275 55 S C -0.520 174.150 174.600 0.116 0.000 1.281 55 S CA -0.734 57.504 58.200 0.064 0.000 1.045 55 S CB 0.819 64.035 63.200 0.027 0.000 0.962 55 S HN 0.478 nan 8.310 nan 0.000 0.503 56 V N 1.121 121.112 119.914 0.128 0.000 2.876 56 V HA 0.613 4.741 4.120 0.014 0.000 0.312 56 V C -1.114 175.081 176.094 0.168 0.000 1.085 56 V CA -1.151 61.258 62.300 0.181 0.000 0.945 56 V CB 1.251 33.182 31.823 0.180 0.000 1.017 56 V HN 0.775 nan 8.190 nan 0.000 0.428 57 Y N 3.783 124.114 120.300 0.053 0.000 2.377 57 Y HA 0.551 5.109 4.550 0.013 0.000 0.330 57 Y C 0.160 176.036 175.900 -0.039 0.000 1.108 57 Y CA -0.372 57.727 58.100 -0.003 0.000 1.308 57 Y CB 1.040 39.498 38.460 -0.003 0.000 1.216 57 Y HN 0.974 nan 8.280 nan 0.000 0.518 58 N N 8.439 126.808 118.700 -0.551 0.000 2.626 58 N HA 0.356 5.104 4.740 0.014 0.000 0.242 58 N C -2.295 172.658 175.510 -0.928 0.000 1.005 58 N CA -2.504 50.208 53.050 -0.563 0.000 0.905 58 N CB 1.271 39.602 38.487 -0.260 0.000 1.128 58 N HN 0.361 nan 8.380 nan 0.000 0.512 59 P HA -0.096 nan 4.420 nan 0.000 0.223 59 P C 1.059 178.008 177.300 -0.585 0.000 1.151 59 P CA 0.786 63.150 63.100 -1.227 0.000 0.787 59 P CB 0.155 30.688 31.700 -1.945 0.000 0.788 60 S N 0.313 115.773 115.700 -0.400 0.000 2.400 60 S HA -0.134 4.344 4.470 0.014 0.000 0.232 60 S C 2.151 176.681 174.600 -0.118 0.000 1.025 60 S CA 1.271 59.363 58.200 -0.180 0.000 0.993 60 S CB -1.267 61.860 63.200 -0.122 0.000 0.808 60 S HN 0.167 nan 8.310 nan 0.000 0.478 61 A N 1.543 124.276 122.820 -0.145 0.000 1.930 61 A HA 0.141 4.470 4.320 0.014 0.000 0.215 61 A C 2.372 179.932 177.584 -0.040 0.000 1.176 61 A CA 1.648 53.638 52.037 -0.078 0.000 0.632 61 A CB -0.625 18.329 19.000 -0.076 0.000 0.819 61 A HN 0.791 nan 8.150 nan 0.000 0.445 62 T N -4.807 109.720 114.554 -0.044 0.000 2.993 62 T HA 0.378 4.737 4.350 0.014 0.000 0.260 62 T C 0.921 175.669 174.700 0.080 0.000 0.939 62 T CA 0.535 62.653 62.100 0.029 0.000 0.886 62 T CB -0.264 68.641 68.868 0.061 0.000 1.209 62 T HN 0.514 nan 8.240 nan 0.000 0.518 63 G N 1.310 110.151 108.800 0.067 0.000 2.476 63 G HA2 0.548 4.517 3.960 0.014 0.000 0.269 63 G HA3 0.548 4.517 3.960 0.014 0.000 0.269 63 G C -0.919 174.146 174.900 0.276 0.000 1.195 63 G CA -0.777 44.450 45.100 0.212 0.000 0.843 63 G HN 0.357 nan 8.290 nan 0.000 0.545 64 K N 1.104 121.684 120.400 0.300 0.000 2.293 64 K HA 0.175 4.504 4.320 0.014 0.000 0.267 64 K C -0.095 176.632 176.600 0.212 0.000 1.010 64 K CA -0.350 56.065 56.287 0.213 0.000 0.875 64 K CB 2.168 34.730 32.500 0.103 0.000 1.106 64 K HN 0.661 nan 8.250 nan 0.000 0.450 65 E N 3.769 124.054 120.200 0.141 0.000 2.360 65 E HA 0.038 4.396 4.350 0.014 0.000 0.269 65 E C -0.768 175.666 176.600 -0.276 0.000 1.022 65 E CA -0.301 55.920 56.400 -0.299 0.000 0.887 65 E CB 0.585 30.142 29.700 -0.238 0.000 0.990 65 E HN 0.420 nan 8.360 nan 0.000 0.426 66 L N 4.306 125.285 121.223 -0.406 0.000 2.315 66 L HA 0.172 4.520 4.340 0.014 0.000 0.278 66 L C 0.366 177.131 176.870 -0.176 0.000 1.088 66 L CA -0.466 54.127 54.840 -0.413 0.000 0.899 66 L CB 0.914 42.476 42.059 -0.828 0.000 1.277 66 L HN 0.432 nan 8.230 nan 0.000 0.431 67 S N 1.916 117.576 115.700 -0.066 0.000 2.549 67 S HA 0.316 4.794 4.470 0.014 0.000 0.286 67 S C 1.289 175.984 174.600 0.158 0.000 1.314 67 S CA 0.846 59.056 58.200 0.017 0.000 1.062 67 S CB 0.567 63.774 63.200 0.012 0.000 0.865 67 S HN 0.981 nan 8.310 nan 0.000 0.498 68 G N 3.159 112.020 108.800 0.102 0.000 2.199 68 G HA2 -0.247 3.721 3.960 0.014 0.000 0.254 68 G HA3 -0.247 3.721 3.960 0.014 0.000 0.254 68 G C -0.116 174.829 174.900 0.076 0.000 0.982 68 G CA 0.356 45.502 45.100 0.076 0.000 0.632 68 G HN 0.685 nan 8.290 nan 0.000 0.529 69 Y N 1.867 122.139 120.300 -0.045 0.000 2.301 69 Y HA 0.577 5.135 4.550 0.013 0.000 0.325 69 Y C 1.185 177.091 175.900 0.009 0.000 1.203 69 Y CA 0.335 58.427 58.100 -0.014 0.000 1.255 69 Y CB 1.627 40.079 38.460 -0.013 0.000 1.232 69 Y HN 0.410 nan 8.280 nan 0.000 0.501 70 T N -0.256 114.392 114.554 0.156 0.000 2.812 70 T HA 0.710 5.068 4.350 0.014 0.000 0.294 70 T C -1.387 173.446 174.700 0.221 0.000 1.159 70 T CA -0.978 61.185 62.100 0.105 0.000 1.008 70 T CB 2.132 70.978 68.868 -0.036 0.000 1.289 70 T HN 0.798 nan 8.240 nan 0.000 0.514 71 W N 0.045 121.343 121.300 -0.004 0.000 3.213 71 W HA 0.711 5.379 4.660 0.013 0.000 0.318 71 W C -1.743 174.738 176.519 -0.064 0.000 1.248 71 W CA -0.923 56.411 57.345 -0.018 0.000 1.187 71 W CB 0.672 30.138 29.460 0.010 0.000 1.403 71 W HN 1.346 nan 8.180 nan 0.000 0.556 72 S N 1.843 117.581 115.700 0.063 0.000 2.542 72 S HA 0.750 5.228 4.470 0.014 0.000 0.276 72 S C -1.135 173.481 174.600 0.027 0.000 1.148 72 S CA -0.915 57.189 58.200 -0.161 0.000 0.886 72 S CB 1.455 64.517 63.200 -0.229 0.000 1.109 72 S HN 0.993 nan 8.310 nan 0.000 0.458 73 I N -0.182 120.381 120.570 -0.013 0.000 2.647 73 I HA 0.910 5.088 4.170 0.014 0.000 0.295 73 I C -0.784 175.269 176.117 -0.106 0.000 1.078 73 I CA -0.878 60.398 61.300 -0.039 0.000 1.048 73 I CB 2.411 40.441 38.000 0.049 0.000 1.239 73 I HN 0.819 nan 8.210 nan 0.000 0.421 74 S N 3.491 119.058 115.700 -0.221 0.000 2.571 74 S HA 0.691 5.170 4.470 0.014 0.000 0.284 74 S C -1.355 173.084 174.600 -0.270 0.000 1.128 74 S CA -0.646 57.484 58.200 -0.118 0.000 0.970 74 S CB 1.190 64.354 63.200 -0.059 0.000 1.039 74 S HN 0.599 nan 8.310 nan 0.000 0.485 75 Y N 0.795 121.172 120.300 0.128 0.000 2.487 75 Y HA 0.626 5.185 4.550 0.015 0.000 0.337 75 Y C 1.643 177.587 175.900 0.074 0.000 1.076 75 Y CA -0.532 57.642 58.100 0.123 0.000 1.115 75 Y CB 1.486 40.032 38.460 0.144 0.000 1.235 75 Y HN 0.845 nan 8.280 nan 0.000 0.468 76 G N 0.192 109.127 108.800 0.226 0.000 2.498 76 G HA2 -0.241 3.727 3.960 0.014 0.000 0.219 76 G HA3 -0.241 3.727 3.960 0.014 0.000 0.219 76 G C 0.999 175.953 174.900 0.090 0.000 1.119 76 G CA 1.085 46.258 45.100 0.121 0.000 0.766 76 G HN 0.794 nan 8.290 nan 0.000 0.552 77 D N -0.441 120.023 120.400 0.107 0.000 2.355 77 D HA 0.149 4.797 4.640 0.014 0.000 0.218 77 D C 1.725 178.050 176.300 0.041 0.000 1.004 77 D CA 0.927 54.953 54.000 0.043 0.000 0.880 77 D CB -0.464 40.337 40.800 0.001 0.000 0.911 77 D HN 0.510 nan 8.370 nan 0.000 0.528 78 G N -0.408 108.441 108.800 0.083 0.000 2.176 78 G HA2 -0.242 3.726 3.960 0.014 0.000 0.232 78 G HA3 -0.242 3.726 3.960 0.014 0.000 0.232 78 G C 0.340 175.291 174.900 0.086 0.000 0.986 78 G CA 0.199 45.339 45.100 0.067 0.000 0.643 78 G HN 0.439 nan 8.290 nan 0.000 0.522 79 S N 0.020 115.791 115.700 0.119 0.000 2.614 79 S HA 0.789 5.267 4.470 0.014 0.000 0.265 79 S C 0.458 175.267 174.600 0.349 0.000 1.303 79 S CA 0.549 58.827 58.200 0.130 0.000 1.000 79 S CB 1.575 64.692 63.200 -0.139 0.000 0.935 79 S HN 1.846 nan 8.310 nan 0.000 0.551 80 S N -0.785 115.168 115.700 0.421 0.000 2.595 80 S HA 0.828 5.306 4.470 0.014 0.000 0.270 80 S C -1.265 173.454 174.600 0.199 0.000 1.145 80 S CA -0.669 57.719 58.200 0.314 0.000 0.825 80 S CB 1.225 64.484 63.200 0.098 0.000 1.107 80 S HN 1.311 nan 8.310 nan 0.000 0.461 81 A N 0.604 123.354 122.820 -0.117 0.000 2.604 81 A HA 0.969 5.297 4.320 0.014 0.000 0.295 81 A C -0.498 176.634 177.584 -0.753 0.000 1.067 81 A CA -0.165 51.572 52.037 -0.501 0.000 0.683 81 A CB 1.086 19.448 19.000 -1.064 0.000 1.281 81 A HN 2.402 nan 8.150 nan 0.000 0.407 82 S N -0.391 114.650 115.700 -1.098 0.000 2.588 82 S HA 0.978 5.456 4.470 0.014 0.000 0.269 82 S C -0.128 173.551 174.600 -1.535 0.000 1.157 82 S CA 0.116 57.348 58.200 -1.614 0.000 0.824 82 S CB 1.124 63.842 63.200 -0.804 0.000 1.126 82 S HN 2.704 nan 8.310 nan 0.000 0.464 83 G N 0.873 108.652 108.800 -1.701 0.000 2.392 83 G HA2 0.469 4.438 3.960 0.014 0.000 0.260 83 G HA3 0.469 4.438 3.960 0.014 0.000 0.260 83 G C -1.633 173.090 174.900 -0.296 0.000 1.226 83 G CA -0.267 44.454 45.100 -0.631 0.000 0.913 83 G HN 1.215 nan 8.290 nan 0.000 0.483 84 N N -2.327 116.519 118.700 0.244 0.000 2.906 84 N HA 0.770 5.518 4.740 0.014 0.000 0.327 84 N C -1.224 174.537 175.510 0.418 0.000 1.344 84 N CA -0.896 52.316 53.050 0.270 0.000 0.823 84 N CB 2.537 41.090 38.487 0.110 0.000 1.351 84 N HN 0.520 nan 8.380 nan 0.000 0.604 85 V N -0.085 119.882 119.914 0.088 0.000 2.841 85 V HA 0.578 4.706 4.120 0.014 0.000 0.310 85 V C -1.527 174.362 176.094 -0.341 0.000 1.090 85 V CA -0.663 61.672 62.300 0.059 0.000 0.930 85 V CB 1.263 33.134 31.823 0.079 0.000 1.014 85 V HN 0.595 nan 8.190 nan 0.000 0.425 86 F N 0.574 120.582 119.950 0.096 0.000 2.599 86 F HA 0.717 5.252 4.527 0.014 0.000 0.311 86 F C 0.421 176.238 175.800 0.029 0.000 1.076 86 F CA -0.691 57.359 58.000 0.085 0.000 0.937 86 F CB 2.381 41.508 39.000 0.211 0.000 1.282 86 F HN 0.560 nan 8.300 nan 0.000 0.460 87 T N -1.521 113.149 114.554 0.194 0.000 2.929 87 T HA 0.733 5.091 4.350 0.014 0.000 0.284 87 T C -1.153 173.632 174.700 0.141 0.000 1.014 87 T CA -0.408 61.753 62.100 0.102 0.000 1.051 87 T CB 2.254 71.141 68.868 0.032 0.000 1.028 87 T HN 0.585 nan 8.240 nan 0.000 0.485 88 D N -0.195 120.249 120.400 0.074 0.000 2.713 88 D HA 0.313 4.961 4.640 0.014 0.000 0.306 88 D C -0.947 175.368 176.300 0.025 0.000 1.299 88 D CA -0.419 53.628 54.000 0.079 0.000 0.823 88 D CB 2.040 42.897 40.800 0.094 0.000 1.353 88 D HN 0.750 nan 8.370 nan 0.000 0.447 89 S N -0.056 115.658 115.700 0.023 0.000 2.499 89 S HA 0.601 5.079 4.470 0.014 0.000 0.275 89 S C -0.261 174.292 174.600 -0.079 0.000 1.257 89 S CA -0.480 57.691 58.200 -0.049 0.000 1.050 89 S CB 0.924 64.112 63.200 -0.019 0.000 0.937 89 S HN 0.253 nan 8.310 nan 0.000 0.490 90 V N 3.629 123.486 119.914 -0.094 0.000 2.482 90 V HA 0.458 4.586 4.120 0.014 0.000 0.295 90 V C -0.274 175.787 176.094 -0.055 0.000 1.026 90 V CA -0.526 61.722 62.300 -0.087 0.000 0.856 90 V CB 1.918 33.705 31.823 -0.060 0.000 1.001 90 V HN 1.048 nan 8.190 nan 0.000 0.424 91 T N 4.518 119.001 114.554 -0.119 0.000 2.779 91 T HA 0.669 5.027 4.350 0.014 0.000 0.280 91 T C -0.545 174.033 174.700 -0.204 0.000 0.987 91 T CA -0.439 61.600 62.100 -0.102 0.000 0.966 91 T CB 1.684 70.512 68.868 -0.066 0.000 0.933 91 T HN 0.326 nan 8.240 nan 0.000 0.442 92 V N 2.419 122.178 119.914 -0.259 0.000 2.525 92 V HA 0.638 4.766 4.120 0.014 0.000 0.299 92 V C 0.924 176.957 176.094 -0.101 0.000 1.034 92 V CA -0.401 61.710 62.300 -0.316 0.000 0.863 92 V CB 1.374 32.673 31.823 -0.874 0.000 0.999 92 V HN 1.179 nan 8.190 nan 0.000 0.423 93 G N 3.605 112.410 108.800 0.008 0.000 2.283 93 G HA2 0.022 3.991 3.960 0.014 0.000 0.280 93 G HA3 0.022 3.991 3.960 0.014 0.000 0.280 93 G C 1.227 176.183 174.900 0.093 0.000 1.029 93 G CA 0.953 46.117 45.100 0.107 0.000 0.840 93 G HN 2.370 nan 8.290 nan 0.000 0.505 94 G N -3.213 105.614 108.800 0.045 0.000 2.179 94 G HA2 -0.069 3.900 3.960 0.014 0.000 0.260 94 G HA3 -0.069 3.900 3.960 0.014 0.000 0.260 94 G C 0.415 175.347 174.900 0.054 0.000 0.977 94 G CA 0.549 45.676 45.100 0.045 0.000 0.641 94 G HN 1.666 nan 8.290 nan 0.000 0.533 95 V N 2.072 122.030 119.914 0.074 0.000 2.364 95 V HA 0.563 4.691 4.120 0.014 0.000 0.272 95 V C 0.535 176.690 176.094 0.102 0.000 1.036 95 V CA 0.109 62.467 62.300 0.096 0.000 0.880 95 V CB 1.445 33.354 31.823 0.143 0.000 0.991 95 V HN 0.270 nan 8.190 nan 0.000 0.460 96 T N 4.763 119.327 114.554 0.017 0.000 2.767 96 T HA 0.601 4.959 4.350 0.014 0.000 0.284 96 T C 0.207 174.807 174.700 -0.167 0.000 0.973 96 T CA -0.226 61.825 62.100 -0.083 0.000 0.996 96 T CB 1.403 70.144 68.868 -0.212 0.000 0.927 96 T HN 0.839 nan 8.240 nan 0.000 0.456 97 A N 4.220 126.971 122.820 -0.116 0.000 2.260 97 A HA 0.477 4.805 4.320 0.014 0.000 0.312 97 A C -0.004 177.438 177.584 -0.235 0.000 1.321 97 A CA -0.679 51.249 52.037 -0.182 0.000 0.928 97 A CB 0.081 18.996 19.000 -0.142 0.000 1.158 97 A HN 0.875 nan 8.150 nan 0.000 0.542 98 H N 1.157 120.210 119.070 -0.028 0.000 2.511 98 H HA 0.373 4.938 4.556 0.014 0.000 0.346 98 H C 1.370 176.684 175.328 -0.023 0.000 1.128 98 H CA 0.986 57.026 56.048 -0.014 0.000 1.342 98 H CB 1.406 31.160 29.762 -0.014 0.000 1.470 98 H HN 1.208 nan 8.280 nan 0.000 0.546 99 G N 2.597 111.458 108.800 0.101 0.000 2.179 99 G HA2 -0.295 3.673 3.960 0.014 0.000 0.257 99 G HA3 -0.295 3.673 3.960 0.014 0.000 0.257 99 G C 0.389 175.294 174.900 0.008 0.000 1.010 99 G CA 0.556 45.686 45.100 0.050 0.000 0.736 99 G HN 0.638 nan 8.290 nan 0.000 0.513 100 Q N 0.505 120.301 119.800 -0.006 0.000 2.332 100 Q HA 0.658 5.006 4.340 0.014 0.000 0.263 100 Q C 0.551 176.534 176.000 -0.028 0.000 0.979 100 Q CA 0.480 56.267 55.803 -0.025 0.000 0.885 100 Q CB 0.860 29.589 28.738 -0.015 0.000 1.218 100 Q HN 1.221 nan 8.270 nan 0.000 0.405 101 A N 4.067 126.865 122.820 -0.037 0.000 2.454 101 A HA 0.467 4.795 4.320 0.014 0.000 0.260 101 A C -0.787 176.756 177.584 -0.068 0.000 1.106 101 A CA -0.462 51.551 52.037 -0.039 0.000 0.780 101 A CB 0.290 19.266 19.000 -0.040 0.000 1.044 101 A HN 0.563 nan 8.150 nan 0.000 0.498 102 V N 4.401 124.284 119.914 -0.051 0.000 2.378 102 V HA 0.221 4.350 4.120 0.014 0.000 0.288 102 V C -0.059 176.024 176.094 -0.017 0.000 1.016 102 V CA -0.406 61.820 62.300 -0.124 0.000 0.840 102 V CB 1.304 32.950 31.823 -0.295 0.000 0.994 102 V HN 0.965 nan 8.190 nan 0.000 0.431 103 Q N 3.592 123.291 119.800 -0.168 0.000 2.406 103 Q HA 0.577 4.925 4.340 0.014 0.000 0.242 103 Q C 0.246 176.301 176.000 0.091 0.000 1.036 103 Q CA -0.219 55.388 55.803 -0.326 0.000 0.904 103 Q CB 1.373 29.336 28.738 -1.292 0.000 1.244 103 Q HN 0.883 nan 8.270 nan 0.000 0.478 104 A N 2.178 125.307 122.820 0.515 0.000 2.409 104 A HA 0.553 4.882 4.320 0.014 0.000 0.262 104 A C 0.117 178.107 177.584 0.677 0.000 1.113 104 A CA -0.374 52.011 52.037 0.580 0.000 0.790 104 A CB 0.426 19.799 19.000 0.621 0.000 1.046 104 A HN 0.753 nan 8.150 nan 0.000 0.496 105 A N 2.167 125.311 122.820 0.539 0.000 2.401 105 A HA 0.448 4.776 4.320 0.014 0.000 0.259 105 A C 0.669 178.317 177.584 0.106 0.000 1.103 105 A CA -0.150 52.087 52.037 0.333 0.000 0.789 105 A CB 0.248 19.323 19.000 0.125 0.000 1.035 105 A HN 0.943 nan 8.150 nan 0.000 0.491 106 Q N -0.225 119.546 119.800 -0.048 0.000 2.391 106 Q HA 0.113 4.461 4.340 0.014 0.000 0.243 106 Q C 0.295 176.216 176.000 -0.132 0.000 0.874 106 Q CA 0.279 56.041 55.803 -0.070 0.000 0.950 106 Q CB 0.662 29.354 28.738 -0.078 0.000 1.103 106 Q HN 0.808 nan 8.270 nan 0.000 0.544 107 Q N 1.311 120.975 119.800 -0.227 0.000 2.315 107 Q HA 0.484 4.832 4.340 0.014 0.000 0.273 107 Q C -1.695 174.144 176.000 -0.268 0.000 1.053 107 Q CA -0.667 55.009 55.803 -0.212 0.000 0.817 107 Q CB 2.220 30.830 28.738 -0.213 0.000 1.326 107 Q HN 0.307 nan 8.270 nan 0.000 0.423 108 I N -0.180 120.289 120.570 -0.168 0.000 2.752 108 I HA 0.574 4.753 4.170 0.014 0.000 0.295 108 I C -0.114 176.044 176.117 0.068 0.000 1.219 108 I CA -0.876 60.363 61.300 -0.101 0.000 1.030 108 I CB 2.234 40.137 38.000 -0.162 0.000 1.259 108 I HN 0.608 nan 8.210 nan 0.000 0.423 109 S N 3.712 119.539 115.700 0.213 0.000 2.655 109 S HA 0.620 5.098 4.470 0.014 0.000 0.265 109 S C 1.369 176.067 174.600 0.163 0.000 1.240 109 S CA -0.049 58.246 58.200 0.160 0.000 0.986 109 S CB 1.590 64.877 63.200 0.145 0.000 0.985 109 S HN 1.068 nan 8.310 nan 0.000 0.562 110 A N 0.729 123.601 122.820 0.087 0.000 1.892 110 A HA -0.171 4.158 4.320 0.014 0.000 0.218 110 A C 2.325 179.945 177.584 0.061 0.000 1.188 110 A CA 1.757 53.840 52.037 0.076 0.000 0.631 110 A CB -1.187 17.837 19.000 0.039 0.000 0.822 110 A HN 0.801 nan 8.150 nan 0.000 0.447 111 Q N -1.227 118.543 119.800 -0.050 0.000 2.135 111 Q HA -0.170 4.178 4.340 0.014 0.000 0.204 111 Q C 1.837 177.792 176.000 -0.075 0.000 0.981 111 Q CA 1.525 57.239 55.803 -0.148 0.000 0.856 111 Q CB -0.485 28.044 28.738 -0.348 0.000 0.902 111 Q HN 0.774 nan 8.270 nan 0.000 0.425 112 F N 0.871 120.949 119.950 0.214 0.000 2.234 112 F HA -0.059 4.476 4.527 0.014 0.000 0.296 112 F C 2.506 178.563 175.800 0.429 0.000 1.089 112 F CA 0.657 58.869 58.000 0.353 0.000 1.343 112 F CB -0.473 38.779 39.000 0.419 0.000 1.040 112 F HN 0.086 nan 8.300 nan 0.000 0.498 113 Q N 0.312 120.400 119.800 0.479 0.000 2.030 113 Q HA -0.281 4.067 4.340 0.014 0.000 0.204 113 Q C 2.110 178.340 176.000 0.384 0.000 0.986 113 Q CA 1.965 58.028 55.803 0.433 0.000 0.843 113 Q CB -0.554 28.343 28.738 0.266 0.000 0.904 113 Q HN 0.523 nan 8.270 nan 0.000 0.420 114 Q N 0.524 120.473 119.800 0.249 0.000 2.234 114 Q HA -0.129 4.219 4.340 0.014 0.000 0.206 114 Q C 0.202 176.297 176.000 0.158 0.000 0.980 114 Q CA 0.634 56.537 55.803 0.166 0.000 0.869 114 Q CB 0.020 28.816 28.738 0.097 0.000 0.912 114 Q HN 0.175 nan 8.270 nan 0.000 0.436 115 D N 0.198 120.730 120.400 0.221 0.000 2.411 115 D HA 0.005 4.653 4.640 0.014 0.000 0.225 115 D C 0.435 176.827 176.300 0.154 0.000 1.156 115 D CA -0.055 54.046 54.000 0.168 0.000 0.874 115 D CB 0.934 41.852 40.800 0.196 0.000 1.034 115 D HN 0.113 nan 8.370 nan 0.000 0.502 116 T N 0.488 115.025 114.554 -0.028 0.000 3.129 116 T HA 0.012 4.370 4.350 0.014 0.000 0.251 116 T C 1.159 175.695 174.700 -0.274 0.000 1.117 116 T CA -0.124 61.773 62.100 -0.339 0.000 1.034 116 T CB -0.016 68.651 68.868 -0.335 0.000 0.968 116 T HN 0.130 nan 8.240 nan 0.000 0.526 117 N N 2.672 121.312 118.700 -0.101 0.000 2.396 117 N HA 0.033 4.781 4.740 0.014 0.000 0.180 117 N C 0.384 175.856 175.510 -0.062 0.000 1.028 117 N CA 0.598 53.601 53.050 -0.079 0.000 0.893 117 N CB -0.148 38.317 38.487 -0.037 0.000 0.967 117 N HN 0.831 nan 8.380 nan 0.000 0.440 118 N N -1.017 117.669 118.700 -0.024 0.000 2.380 118 N HA 0.242 4.990 4.740 0.014 0.000 0.290 118 N C -1.033 174.443 175.510 -0.056 0.000 1.236 118 N CA -0.611 52.426 53.050 -0.022 0.000 0.780 118 N CB 1.180 39.678 38.487 0.018 0.000 1.438 118 N HN -0.310 nan 8.380 nan 0.000 0.491 119 D N -0.869 119.470 120.400 -0.102 0.000 2.462 119 D HA 0.363 5.011 4.640 0.014 0.000 0.221 119 D C 0.236 176.512 176.300 -0.039 0.000 1.173 119 D CA 0.274 54.164 54.000 -0.184 0.000 0.831 119 D CB 0.312 41.075 40.800 -0.060 0.000 1.001 119 D HN 0.831 nan 8.370 nan 0.000 0.499 120 G N 0.062 108.732 108.800 -0.217 0.000 2.346 120 G HA2 0.186 4.154 3.960 0.014 0.000 0.294 120 G HA3 0.186 4.154 3.960 0.014 0.000 0.294 120 G C -2.118 172.367 174.900 -0.693 0.000 1.294 120 G CA -1.000 43.612 45.100 -0.813 0.000 0.962 120 G HN 0.021 nan 8.290 nan 0.000 0.508 121 L N -0.268 120.372 121.223 -0.972 0.000 2.381 121 L HA 0.812 5.160 4.340 0.014 0.000 0.268 121 L C -0.298 176.321 176.870 -0.418 0.000 0.997 121 L CA -0.645 53.891 54.840 -0.506 0.000 0.818 121 L CB 1.896 43.738 42.059 -0.362 0.000 1.310 121 L HN 0.754 nan 8.230 nan 0.000 0.416 122 L N 2.022 123.053 121.223 -0.320 0.000 2.316 122 L HA 0.795 5.143 4.340 0.014 0.000 0.280 122 L C 0.244 176.877 176.870 -0.394 0.000 1.006 122 L CA -0.257 54.307 54.840 -0.460 0.000 0.836 122 L CB 1.203 42.771 42.059 -0.818 0.000 1.221 122 L HN 0.699 nan 8.230 nan 0.000 0.418 123 G N 4.564 113.227 108.800 -0.229 0.000 2.415 123 G HA2 0.454 4.422 3.960 0.014 0.000 0.269 123 G HA3 0.454 4.422 3.960 0.014 0.000 0.269 123 G C 0.025 174.851 174.900 -0.124 0.000 1.209 123 G CA -0.426 44.620 45.100 -0.091 0.000 0.835 123 G HN 0.731 nan 8.290 nan 0.000 0.534 124 L N 1.343 122.530 121.223 -0.060 0.000 3.298 124 L HA 0.320 4.669 4.340 0.014 0.000 0.296 124 L C 1.457 178.492 176.870 0.276 0.000 1.237 124 L CA -0.302 54.490 54.840 -0.079 0.000 1.038 124 L CB 0.233 41.976 42.059 -0.527 0.000 1.423 124 L HN 0.611 nan 8.230 nan 0.000 0.605 125 A N -0.104 122.901 122.820 0.307 0.000 2.251 125 A HA 0.529 4.857 4.320 0.014 0.000 0.278 125 A C -0.347 177.313 177.584 0.127 0.000 1.206 125 A CA -0.204 52.055 52.037 0.370 0.000 0.822 125 A CB 0.070 19.318 19.000 0.412 0.000 1.187 125 A HN 0.063 nan 8.150 nan 0.000 0.504 126 F N 0.012 119.994 119.950 0.053 0.000 2.471 126 F HA 0.160 4.695 4.527 0.014 0.000 0.353 126 F C 1.825 177.637 175.800 0.020 0.000 1.113 126 F CA 0.791 58.789 58.000 -0.002 0.000 1.262 126 F CB 0.713 39.624 39.000 -0.148 0.000 1.146 126 F HN 0.477 nan 8.300 nan 0.000 0.578 127 S N 0.358 116.169 115.700 0.184 0.000 2.442 127 S HA -0.187 4.291 4.470 0.014 0.000 0.236 127 S C 2.201 176.850 174.600 0.080 0.000 1.007 127 S CA 1.132 59.397 58.200 0.108 0.000 0.965 127 S CB -0.464 62.783 63.200 0.078 0.000 0.773 127 S HN 0.782 nan 8.310 nan 0.000 0.504 128 S N 2.325 118.075 115.700 0.082 0.000 2.440 128 S HA -0.106 4.372 4.470 0.014 0.000 0.238 128 S C 1.483 176.082 174.600 -0.002 0.000 1.010 128 S CA 1.125 59.338 58.200 0.022 0.000 0.972 128 S CB -0.867 62.322 63.200 -0.018 0.000 0.774 128 S HN 0.802 nan 8.310 nan 0.000 0.501 129 I N -1.309 119.264 120.570 0.005 0.000 3.941 129 I HA 0.324 4.502 4.170 0.014 0.000 0.335 129 I C 0.311 176.445 176.117 0.029 0.000 1.402 129 I CA -0.742 60.546 61.300 -0.019 0.000 1.112 129 I CB -0.318 37.618 38.000 -0.106 0.000 1.043 129 I HN 0.075 nan 8.210 nan 0.000 0.395 130 N N 2.941 121.669 118.700 0.047 0.000 2.458 130 N HA -0.072 4.676 4.740 0.014 0.000 0.258 130 N C 1.070 176.620 175.510 0.066 0.000 1.219 130 N CA 1.168 54.253 53.050 0.059 0.000 0.902 130 N CB 1.156 39.675 38.487 0.053 0.000 1.076 130 N HN 0.408 nan 8.380 nan 0.000 0.455 131 T N -0.252 114.357 114.554 0.093 0.000 3.107 131 T HA 0.089 4.447 4.350 0.014 0.000 0.249 131 T C 0.808 175.595 174.700 0.145 0.000 1.096 131 T CA -0.287 61.881 62.100 0.114 0.000 1.012 131 T CB -0.159 68.801 68.868 0.154 0.000 0.977 131 T HN 0.160 nan 8.240 nan 0.000 0.527 132 V N 2.978 122.982 119.914 0.150 0.000 2.585 132 V HA 0.203 4.331 4.120 0.014 0.000 0.296 132 V C 0.085 176.254 176.094 0.125 0.000 1.035 132 V CA -0.104 62.312 62.300 0.195 0.000 1.084 132 V CB 0.753 32.699 31.823 0.205 0.000 0.953 132 V HN 0.513 nan 8.190 nan 0.000 0.483 133 Q N 7.069 126.919 119.800 0.082 0.000 2.306 133 Q HA 0.391 4.739 4.340 0.014 0.000 0.265 133 Q C -1.934 173.865 176.000 -0.335 0.000 1.022 133 Q CA -2.077 53.681 55.803 -0.075 0.000 0.853 133 Q CB 1.998 30.697 28.738 -0.064 0.000 1.327 133 Q HN 0.413 nan 8.270 nan 0.000 0.449 134 P HA 0.025 nan 4.420 nan 0.000 0.251 134 P C -0.461 176.717 177.300 -0.204 0.000 1.223 134 P CA 0.536 63.432 63.100 -0.341 0.000 0.796 134 P CB 0.969 32.457 31.700 -0.353 0.000 1.068 135 Q N 0.271 119.980 119.800 -0.152 0.000 2.304 135 Q HA 0.342 4.691 4.340 0.014 0.000 0.270 135 Q C -0.050 176.038 176.000 0.147 0.000 1.035 135 Q CA -0.631 55.203 55.803 0.052 0.000 0.781 135 Q CB 2.209 31.031 28.738 0.140 0.000 1.261 135 Q HN -0.004 nan 8.270 nan 0.000 0.444 136 S N 2.349 118.101 115.700 0.087 0.000 2.579 136 S HA 0.215 4.693 4.470 0.014 0.000 0.275 136 S C 0.013 174.667 174.600 0.090 0.000 1.345 136 S CA -0.536 57.717 58.200 0.089 0.000 1.031 136 S CB 0.990 64.223 63.200 0.055 0.000 0.892 136 S HN 0.457 nan 8.310 nan 0.000 0.529 137 Q N 0.827 120.671 119.800 0.073 0.000 2.306 137 Q HA 0.481 4.829 4.340 0.014 0.000 0.269 137 Q C -0.135 175.879 176.000 0.024 0.000 1.053 137 Q CA -0.649 55.180 55.803 0.043 0.000 0.879 137 Q CB 1.599 30.353 28.738 0.027 0.000 1.344 137 Q HN 0.942 nan 8.270 nan 0.000 0.464 138 T N -1.942 112.614 114.554 0.005 0.000 2.882 138 T HA 0.390 4.748 4.350 0.014 0.000 0.287 138 T C 0.565 175.259 174.700 -0.010 0.000 0.992 138 T CA -0.672 61.427 62.100 -0.002 0.000 1.076 138 T CB 0.693 69.545 68.868 -0.027 0.000 0.961 138 T HN 0.620 nan 8.240 nan 0.000 0.490 139 T N 0.947 115.509 114.554 0.013 0.000 2.748 139 T HA 0.150 4.509 4.350 0.014 0.000 0.304 139 T C 0.901 175.604 174.700 0.005 0.000 1.041 139 T CA -0.631 61.483 62.100 0.024 0.000 1.033 139 T CB 0.078 68.995 68.868 0.081 0.000 0.995 139 T HN 0.560 nan 8.240 nan 0.000 0.536 140 F N 1.126 121.002 119.950 -0.124 0.000 2.091 140 F HA -0.081 4.454 4.527 0.014 0.000 0.299 140 F C 1.791 177.545 175.800 -0.077 0.000 1.103 140 F CA 1.551 59.456 58.000 -0.160 0.000 1.228 140 F CB -0.622 38.206 39.000 -0.288 0.000 0.984 140 F HN 0.649 nan 8.300 nan 0.000 0.477 141 F N 1.469 121.316 119.950 -0.172 0.000 2.102 141 F HA -0.172 4.364 4.527 0.014 0.000 0.298 141 F C 2.264 177.994 175.800 -0.117 0.000 1.105 141 F CA 2.126 60.054 58.000 -0.121 0.000 1.239 141 F CB -0.948 38.111 39.000 0.099 0.000 0.991 141 F HN -0.054 nan 8.300 nan 0.000 0.474 142 D N -0.466 119.814 120.400 -0.199 0.000 2.178 142 D HA -0.136 4.512 4.640 0.014 0.000 0.201 142 D C 2.262 178.399 176.300 -0.273 0.000 0.980 142 D CA 1.775 55.615 54.000 -0.265 0.000 0.842 142 D CB -0.441 40.316 40.800 -0.072 0.000 0.948 142 D HN 0.303 nan 8.370 nan 0.000 0.472 143 T N 0.351 114.744 114.554 -0.267 0.000 2.746 143 T HA -0.110 4.248 4.350 0.014 0.000 0.267 143 T C 2.058 176.571 174.700 -0.313 0.000 1.039 143 T CA 1.573 63.518 62.100 -0.257 0.000 1.142 143 T CB -0.081 68.639 68.868 -0.245 0.000 0.866 143 T HN 0.185 nan 8.240 nan 0.000 0.444 144 V N -0.087 119.545 119.914 -0.470 0.000 3.650 144 V HA 0.317 4.445 4.120 0.014 0.000 0.271 144 V C 2.107 178.027 176.094 -0.290 0.000 1.281 144 V CA 0.596 62.660 62.300 -0.394 0.000 1.120 144 V CB -0.514 30.977 31.823 -0.553 0.000 0.856 144 V HN 0.317 nan 8.190 nan 0.000 0.443 145 K N 2.684 122.841 120.400 -0.404 0.000 2.059 145 K HA -0.257 4.072 4.320 0.014 0.000 0.212 145 K C 2.218 178.719 176.600 -0.165 0.000 1.050 145 K CA 2.602 58.647 56.287 -0.405 0.000 0.927 145 K CB -0.447 31.653 32.500 -0.667 0.000 0.714 145 K HN 0.730 nan 8.250 nan 0.000 0.447 146 S N -0.640 114.978 115.700 -0.137 0.000 2.515 146 S HA -0.002 4.476 4.470 0.014 0.000 0.231 146 S C 1.662 176.242 174.600 -0.034 0.000 0.987 146 S CA 1.059 59.221 58.200 -0.064 0.000 0.936 146 S CB 0.170 63.337 63.200 -0.055 0.000 0.766 146 S HN 0.284 nan 8.310 nan 0.000 0.528 147 S N 1.148 116.821 115.700 -0.045 0.000 2.501 147 S HA 0.347 4.826 4.470 0.014 0.000 0.220 147 S C 0.687 175.301 174.600 0.024 0.000 0.997 147 S CA -0.170 58.023 58.200 -0.013 0.000 0.919 147 S CB -0.321 62.864 63.200 -0.025 0.000 0.778 147 S HN 0.444 nan 8.310 nan 0.000 0.523 148 L N 0.867 122.115 121.223 0.041 0.000 2.476 148 L HA 0.209 4.557 4.340 0.014 0.000 0.264 148 L C 1.714 178.651 176.870 0.113 0.000 1.224 148 L CA -0.382 54.527 54.840 0.115 0.000 0.821 148 L CB 0.207 42.384 42.059 0.197 0.000 1.101 148 L HN 0.146 nan 8.230 nan 0.000 0.488 149 A N 1.623 124.528 122.820 0.141 0.000 1.930 149 A HA -0.064 4.264 4.320 0.014 0.000 0.217 149 A C 0.751 178.414 177.584 0.131 0.000 1.175 149 A CA 1.206 53.316 52.037 0.121 0.000 0.627 149 A CB -0.098 18.978 19.000 0.126 0.000 0.815 149 A HN 0.792 nan 8.150 nan 0.000 0.443 150 Q N -1.049 118.858 119.800 0.177 0.000 2.359 150 Q HA 0.333 4.681 4.340 0.014 0.000 0.274 150 Q C -2.847 173.286 176.000 0.222 0.000 1.074 150 Q CA -2.256 53.649 55.803 0.169 0.000 0.810 150 Q CB 2.637 31.476 28.738 0.168 0.000 1.342 150 Q HN 0.095 nan 8.270 nan 0.000 0.427 151 P HA 0.104 nan 4.420 nan 0.000 0.225 151 P C -1.289 176.315 177.300 0.506 0.000 1.813 151 P CA -0.001 63.258 63.100 0.265 0.000 1.013 151 P CB -0.293 31.489 31.700 0.136 0.000 1.961 152 L N -0.132 121.426 121.223 0.558 0.000 2.568 152 L HA 0.835 5.183 4.340 0.014 0.000 0.257 152 L C -0.875 176.136 176.870 0.236 0.000 1.024 152 L CA -1.568 53.478 54.840 0.343 0.000 0.854 152 L CB 1.095 43.214 42.059 0.101 0.000 1.460 152 L HN -0.012 nan 8.230 nan 0.000 0.409 153 F N -1.092 118.686 119.950 -0.286 0.000 2.650 153 F HA 1.076 5.611 4.527 0.013 0.000 0.320 153 F C -0.526 174.999 175.800 -0.458 0.000 1.091 153 F CA -0.741 56.957 58.000 -0.502 0.000 0.962 153 F CB 1.452 39.867 39.000 -0.974 0.000 1.363 153 F HN 0.923 nan 8.300 nan 0.000 0.482 154 A N 0.969 123.550 122.820 -0.399 0.000 2.587 154 A HA 0.823 5.151 4.320 0.014 0.000 0.293 154 A C -2.066 175.201 177.584 -0.528 0.000 1.087 154 A CA -0.738 50.951 52.037 -0.579 0.000 0.692 154 A CB 1.811 20.373 19.000 -0.731 0.000 1.291 154 A HN 1.671 nan 8.150 nan 0.000 0.407 155 V N 0.197 119.702 119.914 -0.681 0.000 2.808 155 V HA 0.805 4.933 4.120 0.014 0.000 0.308 155 V C -0.711 175.106 176.094 -0.461 0.000 1.099 155 V CA 0.189 62.127 62.300 -0.603 0.000 0.920 155 V CB 1.781 33.255 31.823 -0.581 0.000 1.014 155 V HN 2.038 nan 8.190 nan 0.000 0.425 156 A N 7.643 130.285 122.820 -0.296 0.000 2.323 156 A HA 0.795 5.123 4.320 0.014 0.000 0.305 156 A C -0.979 176.473 177.584 -0.220 0.000 1.275 156 A CA -0.500 51.479 52.037 -0.097 0.000 0.804 156 A CB 0.545 19.603 19.000 0.096 0.000 1.152 156 A HN 0.848 nan 8.150 nan 0.000 0.487 157 L N 2.250 123.319 121.223 -0.258 0.000 2.325 157 L HA 0.543 4.891 4.340 0.014 0.000 0.279 157 L C 0.180 177.004 176.870 -0.077 0.000 1.054 157 L CA -0.419 54.207 54.840 -0.356 0.000 0.804 157 L CB 1.611 43.262 42.059 -0.679 0.000 1.200 157 L HN 0.658 nan 8.230 nan 0.000 0.436 158 K N 0.147 120.614 120.400 0.112 0.000 2.400 158 K HA 0.379 4.707 4.320 0.014 0.000 0.246 158 K C -1.201 175.576 176.600 0.295 0.000 0.995 158 K CA -1.132 55.259 56.287 0.175 0.000 0.840 158 K CB 2.183 34.753 32.500 0.116 0.000 1.293 158 K HN 0.409 nan 8.250 nan 0.000 0.445 159 H N 2.481 121.625 119.070 0.124 0.000 2.782 159 H HA 0.036 4.596 4.556 0.006 0.000 0.285 159 H C -0.414 174.944 175.328 0.050 0.000 1.093 159 H CA 0.608 56.714 56.048 0.097 0.000 1.410 159 H CB 0.335 30.137 29.762 0.067 0.000 1.439 159 H HN 0.392 nan 8.280 nan 0.000 0.469 160 Q N 2.539 122.127 119.800 -0.353 0.000 2.453 160 Q HA -0.271 4.077 4.340 0.014 0.000 0.294 160 Q C -0.767 175.139 176.000 -0.156 0.000 1.295 160 Q CA 1.138 56.737 55.803 -0.340 0.000 0.853 160 Q CB -1.559 26.854 28.738 -0.543 0.000 1.193 160 Q HN 0.873 nan 8.270 nan 0.000 0.461 161 Q N -0.718 119.050 119.800 -0.053 0.000 2.534 161 Q HA 0.529 4.877 4.340 0.014 0.000 0.290 161 Q C -2.592 173.426 176.000 0.031 0.000 0.991 161 Q CA -1.813 53.981 55.803 -0.014 0.000 0.783 161 Q CB 2.516 31.258 28.738 0.007 0.000 1.470 161 Q HN -0.069 nan 8.270 nan 0.000 0.406 162 P HA 0.238 nan 4.420 nan 0.000 0.274 162 P C -0.727 176.604 177.300 0.050 0.000 1.231 162 P CA 0.064 63.189 63.100 0.041 0.000 0.790 162 P CB 0.991 32.702 31.700 0.019 0.000 0.951 163 G N -0.071 108.761 108.800 0.054 0.000 3.176 163 G HA2 0.688 4.657 3.960 0.014 0.000 0.272 163 G HA3 0.688 4.657 3.960 0.014 0.000 0.272 163 G C -0.995 173.893 174.900 -0.020 0.000 1.349 163 G CA -0.689 44.415 45.100 0.006 0.000 0.953 163 G HN 0.519 nan 8.290 nan 0.000 0.559 164 V N -3.294 116.570 119.914 -0.084 0.000 3.007 164 V HA 0.757 4.885 4.120 0.014 0.000 0.311 164 V C -1.760 174.180 176.094 -0.257 0.000 1.120 164 V CA -1.367 60.898 62.300 -0.059 0.000 0.980 164 V CB 1.671 33.515 31.823 0.035 0.000 1.033 164 V HN 0.636 nan 8.190 nan 0.000 0.429 165 Y N 1.110 121.392 120.300 -0.030 0.000 2.356 165 Y HA 0.569 5.128 4.550 0.014 0.000 0.334 165 Y C -0.040 175.827 175.900 -0.055 0.000 0.958 165 Y CA -0.420 57.621 58.100 -0.099 0.000 1.196 165 Y CB 1.330 39.777 38.460 -0.022 0.000 1.137 165 Y HN 0.679 nan 8.280 nan 0.000 0.485 166 D N 4.282 124.638 120.400 -0.074 0.000 2.280 166 D HA 0.206 4.854 4.640 0.014 0.000 0.243 166 D C -0.933 175.307 176.300 -0.101 0.000 1.129 166 D CA 0.035 54.017 54.000 -0.030 0.000 0.848 166 D CB 0.845 41.407 40.800 -0.398 0.000 1.107 166 D HN 0.256 nan 8.370 nan 0.000 0.471 167 F N 0.266 120.445 119.950 0.381 0.000 2.427 167 F HA 0.411 4.946 4.527 0.013 0.000 0.346 167 F C 1.487 177.568 175.800 0.468 0.000 1.120 167 F CA -0.357 57.892 58.000 0.415 0.000 1.033 167 F CB 2.022 41.271 39.000 0.413 0.000 1.126 167 F HN 0.545 nan 8.300 nan 0.000 0.462 168 G N 2.860 111.983 108.800 0.539 0.000 2.176 168 G HA2 -0.268 3.700 3.960 0.014 0.000 0.253 168 G HA3 -0.268 3.700 3.960 0.014 0.000 0.253 168 G C -0.358 174.834 174.900 0.487 0.000 0.979 168 G CA 0.273 45.655 45.100 0.469 0.000 0.641 168 G HN 1.019 nan 8.290 nan 0.000 0.530 169 F N -1.530 118.528 119.950 0.180 0.000 2.741 169 F HA 0.767 5.302 4.527 0.013 0.000 0.311 169 F C -1.092 174.799 175.800 0.151 0.000 1.149 169 F CA -2.744 55.343 58.000 0.145 0.000 0.930 169 F CB 0.692 39.770 39.000 0.131 0.000 1.312 169 F HN 0.051 nan 8.300 nan 0.000 0.450 170 I N 2.292 122.794 120.570 -0.113 0.000 2.336 170 I HA 0.249 4.427 4.170 0.014 0.000 0.292 170 I C -0.833 175.211 176.117 -0.122 0.000 0.991 170 I CA -0.438 60.796 61.300 -0.111 0.000 1.227 170 I CB 1.294 39.363 38.000 0.114 0.000 1.366 170 I HN 0.535 nan 8.210 nan 0.000 0.466 171 D N 4.624 124.900 120.400 -0.206 0.000 2.456 171 D HA 0.160 4.808 4.640 0.014 0.000 0.219 171 D C 0.766 176.886 176.300 -0.300 0.000 1.126 171 D CA -0.045 53.871 54.000 -0.141 0.000 0.890 171 D CB 1.136 41.854 40.800 -0.136 0.000 1.025 171 D HN 0.379 nan 8.370 nan 0.000 0.511 172 S N 1.230 116.779 115.700 -0.251 0.000 2.507 172 S HA -0.144 4.334 4.470 0.014 0.000 0.235 172 S C 1.886 175.995 174.600 -0.818 0.000 0.988 172 S CA 0.918 58.722 58.200 -0.661 0.000 0.944 172 S CB -0.024 62.956 63.200 -0.367 0.000 0.762 172 S HN 0.635 nan 8.310 nan 0.000 0.526 173 S N 0.931 116.355 115.700 -0.460 0.000 2.561 173 S HA 0.119 4.597 4.470 0.014 0.000 0.225 173 S C 1.353 175.718 174.600 -0.391 0.000 0.977 173 S CA 0.304 58.287 58.200 -0.362 0.000 0.926 173 S CB -0.089 62.996 63.200 -0.192 0.000 0.769 173 S HN 0.205 nan 8.310 nan 0.000 0.533 174 K N 0.872 120.946 120.400 -0.543 0.000 2.444 174 K HA 0.203 4.531 4.320 0.014 0.000 0.193 174 K C -0.356 176.061 176.600 -0.305 0.000 1.024 174 K CA 0.124 56.141 56.287 -0.450 0.000 1.077 174 K CB -0.110 31.975 32.500 -0.691 0.000 0.833 174 K HN 0.815 nan 8.250 nan 0.000 0.517 175 Y N -3.204 116.884 120.300 -0.352 0.000 2.625 175 Y HA 0.436 4.994 4.550 0.013 0.000 0.338 175 Y C -0.494 175.321 175.900 -0.141 0.000 1.123 175 Y CA -1.361 56.613 58.100 -0.209 0.000 1.046 175 Y CB 0.571 38.913 38.460 -0.197 0.000 1.299 175 Y HN -0.314 nan 8.280 nan 0.000 0.464 176 T N 2.348 116.951 114.554 0.082 0.000 2.845 176 T HA 0.590 4.948 4.350 0.014 0.000 0.288 176 T C 0.474 175.241 174.700 0.112 0.000 0.980 176 T CA 0.496 62.613 62.100 0.029 0.000 1.071 176 T CB 0.710 69.602 68.868 0.040 0.000 0.941 176 T HN 1.502 nan 8.240 nan 0.000 0.487 177 G N 2.953 111.784 108.800 0.052 0.000 2.698 177 G HA2 -0.168 3.800 3.960 0.014 0.000 0.233 177 G HA3 -0.168 3.800 3.960 0.014 0.000 0.233 177 G C -0.204 174.794 174.900 0.164 0.000 1.352 177 G CA -0.583 44.564 45.100 0.078 0.000 0.879 177 G HN 0.845 nan 8.290 nan 0.000 0.567 178 S N -0.542 115.217 115.700 0.099 0.000 2.617 178 S HA 0.647 5.125 4.470 0.014 0.000 0.283 178 S C 0.735 175.278 174.600 -0.094 0.000 1.189 178 S CA -0.615 57.640 58.200 0.092 0.000 1.036 178 S CB 1.315 64.543 63.200 0.047 0.000 1.014 178 S HN 0.650 nan 8.310 nan 0.000 0.522 179 L N 1.957 123.050 121.223 -0.217 0.000 2.439 179 L HA 0.258 4.606 4.340 0.014 0.000 0.269 179 L C 0.384 176.999 176.870 -0.426 0.000 1.179 179 L CA 0.084 54.603 54.840 -0.535 0.000 0.828 179 L CB 0.363 42.009 42.059 -0.688 0.000 1.106 179 L HN 0.546 nan 8.230 nan 0.000 0.467 180 T N 1.538 115.761 114.554 -0.552 0.000 2.779 180 T HA 0.449 4.807 4.350 0.014 0.000 0.280 180 T C -0.720 173.765 174.700 -0.358 0.000 0.987 180 T CA -0.380 61.532 62.100 -0.314 0.000 0.966 180 T CB 0.569 69.301 68.868 -0.227 0.000 0.933 180 T HN 0.129 nan 8.240 nan 0.000 0.442 181 Y N 1.269 121.519 120.300 -0.083 0.000 2.376 181 Y HA 0.616 5.175 4.550 0.015 0.000 0.325 181 Y C 1.048 176.951 175.900 0.004 0.000 1.199 181 Y CA -0.388 57.670 58.100 -0.068 0.000 1.206 181 Y CB 1.767 40.181 38.460 -0.076 0.000 1.229 181 Y HN 0.497 nan 8.280 nan 0.000 0.480 182 T N 0.800 115.469 114.554 0.192 0.000 2.916 182 T HA 0.567 4.925 4.350 0.014 0.000 0.305 182 T C -0.284 174.519 174.700 0.172 0.000 1.119 182 T CA -0.632 61.569 62.100 0.169 0.000 1.008 182 T CB 0.794 69.769 68.868 0.179 0.000 1.129 182 T HN 0.918 nan 8.240 nan 0.000 0.480 183 G N 1.710 110.602 108.800 0.152 0.000 2.491 183 G HA2 0.499 4.467 3.960 0.014 0.000 0.242 183 G HA3 0.499 4.467 3.960 0.014 0.000 0.242 183 G C -0.512 174.501 174.900 0.187 0.000 1.266 183 G CA -0.209 44.976 45.100 0.142 0.000 0.844 183 G HN 0.717 nan 8.290 nan 0.000 0.571 184 V N 2.295 122.319 119.914 0.183 0.000 2.483 184 V HA 0.241 4.369 4.120 0.014 0.000 0.295 184 V C -0.476 175.661 176.094 0.072 0.000 1.035 184 V CA -0.680 61.746 62.300 0.210 0.000 0.896 184 V CB 1.828 33.839 31.823 0.312 0.000 0.986 184 V HN 0.784 nan 8.190 nan 0.000 0.447 185 D N 3.678 124.112 120.400 0.056 0.000 2.412 185 D HA 0.164 4.812 4.640 0.014 0.000 0.224 185 D C 0.634 176.843 176.300 -0.151 0.000 1.093 185 D CA -0.477 53.495 54.000 -0.047 0.000 0.850 185 D CB 0.835 41.629 40.800 -0.010 0.000 1.046 185 D HN 0.607 nan 8.370 nan 0.000 0.507 186 N N 1.575 120.049 118.700 -0.378 0.000 2.314 186 N HA -0.105 4.643 4.740 0.014 0.000 0.200 186 N C 1.031 176.267 175.510 -0.458 0.000 1.135 186 N CA 0.026 52.661 53.050 -0.693 0.000 0.835 186 N CB -0.087 37.377 38.487 -1.706 0.000 0.989 186 N HN 0.196 nan 8.380 nan 0.000 0.478 187 S N -0.521 115.018 115.700 -0.268 0.000 2.442 187 S HA -0.108 4.370 4.470 0.014 0.000 0.236 187 S C 1.324 175.811 174.600 -0.188 0.000 1.007 187 S CA 0.684 58.766 58.200 -0.197 0.000 0.965 187 S CB -0.198 62.925 63.200 -0.128 0.000 0.773 187 S HN 0.219 nan 8.310 nan 0.000 0.504 188 Q N 0.316 119.995 119.800 -0.203 0.000 2.188 188 Q HA 0.308 4.656 4.340 0.014 0.000 0.212 188 Q C 1.244 176.935 176.000 -0.516 0.000 0.846 188 Q CA 0.491 56.129 55.803 -0.275 0.000 0.989 188 Q CB 0.419 29.053 28.738 -0.173 0.000 1.114 188 Q HN 0.769 nan 8.270 nan 0.000 0.488 189 G N 0.714 109.293 108.800 -0.368 0.000 2.184 189 G HA2 -0.281 3.687 3.960 0.014 0.000 0.264 189 G HA3 -0.281 3.687 3.960 0.014 0.000 0.264 189 G C -0.072 174.808 174.900 -0.033 0.000 0.975 189 G CA 0.163 45.109 45.100 -0.257 0.000 0.642 189 G HN 0.270 nan 8.290 nan 0.000 0.536 190 F N -1.193 118.843 119.950 0.145 0.000 2.450 190 F HA 0.692 5.228 4.527 0.014 0.000 0.328 190 F C 0.513 176.520 175.800 0.344 0.000 1.068 190 F CA -1.825 56.350 58.000 0.292 0.000 1.007 190 F CB 0.568 39.711 39.000 0.238 0.000 1.251 190 F HN 0.015 nan 8.300 nan 0.000 0.492 191 W N 1.596 123.348 121.300 0.753 0.000 1.606 191 W HA 0.356 5.025 4.660 0.015 0.000 0.455 191 W C 0.404 177.232 176.519 0.515 0.000 0.711 191 W CA -0.121 57.603 57.345 0.632 0.000 1.876 191 W CB 0.128 29.940 29.460 0.585 0.000 1.776 191 W HN 0.229 nan 8.180 nan 0.000 0.229 192 S N 2.995 119.017 115.700 0.536 0.000 2.525 192 S HA 0.715 5.194 4.470 0.014 0.000 0.278 192 S C -0.594 174.236 174.600 0.384 0.000 1.234 192 S CA -0.600 57.820 58.200 0.365 0.000 1.058 192 S CB 0.234 63.543 63.200 0.182 0.000 0.983 192 S HN 0.254 nan 8.310 nan 0.000 0.495 193 F N 2.077 122.124 119.950 0.162 0.000 2.643 193 F HA 0.668 5.203 4.527 0.013 0.000 0.314 193 F C -0.799 175.030 175.800 0.048 0.000 1.096 193 F CA -1.372 56.689 58.000 0.101 0.000 0.953 193 F CB 0.709 39.773 39.000 0.108 0.000 1.345 193 F HN 0.304 nan 8.300 nan 0.000 0.468 194 N N 1.056 119.817 118.700 0.101 0.000 2.443 194 N HA 0.555 5.303 4.740 0.014 0.000 0.295 194 N C -1.112 174.368 175.510 -0.051 0.000 1.076 194 N CA -0.523 52.500 53.050 -0.045 0.000 0.919 194 N CB 2.158 40.652 38.487 0.012 0.000 1.176 194 N HN 0.776 nan 8.380 nan 0.000 0.487 195 V N -0.990 118.774 119.914 -0.251 0.000 2.513 195 V HA 0.457 4.586 4.120 0.014 0.000 0.299 195 V C 0.326 176.278 176.094 -0.236 0.000 1.035 195 V CA -0.561 61.573 62.300 -0.278 0.000 0.889 195 V CB 1.994 33.545 31.823 -0.454 0.000 0.988 195 V HN 0.437 nan 8.190 nan 0.000 0.440 196 D N 2.300 122.618 120.400 -0.138 0.000 2.249 196 D HA 0.141 4.789 4.640 0.014 0.000 0.205 196 D C 0.879 177.134 176.300 -0.076 0.000 0.962 196 D CA 1.591 55.539 54.000 -0.086 0.000 0.860 196 D CB 0.913 41.679 40.800 -0.056 0.000 0.955 196 D HN 0.778 nan 8.370 nan 0.000 0.505 197 S N -1.383 114.259 115.700 -0.096 0.000 2.615 197 S HA 0.434 4.912 4.470 0.014 0.000 0.268 197 S C -1.995 172.599 174.600 -0.010 0.000 1.146 197 S CA -0.951 57.214 58.200 -0.058 0.000 0.818 197 S CB 0.598 63.732 63.200 -0.111 0.000 1.111 197 S HN 0.119 nan 8.310 nan 0.000 0.465 198 Y N -0.580 119.705 120.300 -0.024 0.000 2.605 198 Y HA 0.870 5.428 4.550 0.013 0.000 0.343 198 Y C -0.713 175.099 175.900 -0.146 0.000 1.036 198 Y CA -0.871 57.170 58.100 -0.099 0.000 1.065 198 Y CB 1.607 40.146 38.460 0.131 0.000 1.288 198 Y HN 0.484 nan 8.280 nan 0.000 0.481 199 T N 2.308 116.712 114.554 -0.251 0.000 2.965 199 T HA 0.687 5.045 4.350 0.014 0.000 0.306 199 T C -0.993 173.650 174.700 -0.095 0.000 0.991 199 T CA -0.477 61.498 62.100 -0.209 0.000 1.001 199 T CB 0.827 69.577 68.868 -0.197 0.000 0.984 199 T HN 0.942 nan 8.240 nan 0.000 0.446 200 A N 2.964 125.916 122.820 0.219 0.000 2.444 200 A HA 0.766 5.094 4.320 0.014 0.000 0.332 200 A C 1.236 178.959 177.584 0.232 0.000 1.430 200 A CA 0.231 52.533 52.037 0.441 0.000 0.975 200 A CB -0.664 18.725 19.000 0.647 0.000 1.147 200 A HN 1.362 nan 8.150 nan 0.000 0.524 201 G N 2.142 111.041 108.800 0.165 0.000 2.596 201 G HA2 -0.333 3.635 3.960 0.014 0.000 0.304 201 G HA3 -0.333 3.635 3.960 0.014 0.000 0.304 201 G C 1.268 176.164 174.900 -0.006 0.000 1.189 201 G CA 0.750 45.867 45.100 0.028 0.000 0.986 201 G HN 1.234 nan 8.290 nan 0.000 0.548 202 S N 1.439 117.121 115.700 -0.029 0.000 2.593 202 S HA 0.242 4.721 4.470 0.014 0.000 0.217 202 S C 0.840 175.422 174.600 -0.029 0.000 0.966 202 S CA 1.018 59.197 58.200 -0.034 0.000 0.914 202 S CB 0.204 63.379 63.200 -0.042 0.000 0.776 202 S HN 0.559 nan 8.310 nan 0.000 0.523 203 Q N 1.040 120.836 119.800 -0.006 0.000 2.333 203 Q HA 0.543 4.891 4.340 0.014 0.000 0.267 203 Q C -0.992 174.961 176.000 -0.078 0.000 1.012 203 Q CA -0.296 55.501 55.803 -0.010 0.000 0.824 203 Q CB 1.951 30.720 28.738 0.051 0.000 1.290 203 Q HN 0.089 nan 8.270 nan 0.000 0.449 204 S N 0.186 115.775 115.700 -0.185 0.000 2.568 204 S HA 0.929 5.407 4.470 0.014 0.000 0.302 204 S C -0.404 173.875 174.600 -0.535 0.000 1.082 204 S CA -0.666 57.282 58.200 -0.420 0.000 1.009 204 S CB 1.855 64.882 63.200 -0.289 0.000 1.069 204 S HN 0.770 nan 8.310 nan 0.000 0.500 205 G N 0.422 108.624 108.800 -0.997 0.000 2.650 205 G HA2 0.523 4.491 3.960 0.014 0.000 0.295 205 G HA3 0.523 4.491 3.960 0.014 0.000 0.295 205 G C -1.941 172.821 174.900 -0.231 0.000 1.397 205 G CA -0.768 44.021 45.100 -0.517 0.000 0.781 205 G HN 0.521 nan 8.290 nan 0.000 0.486 206 D N -0.137 120.339 120.400 0.127 0.000 2.400 206 D HA 0.414 5.063 4.640 0.014 0.000 0.238 206 D C 1.182 177.703 176.300 0.368 0.000 1.157 206 D CA 0.793 54.906 54.000 0.189 0.000 0.889 206 D CB 0.958 41.870 40.800 0.187 0.000 1.199 206 D HN 0.546 nan 8.370 nan 0.000 0.436 207 G N -0.393 108.524 108.800 0.194 0.000 2.653 207 G HA2 0.512 4.480 3.960 0.014 0.000 0.265 207 G HA3 0.512 4.480 3.960 0.014 0.000 0.265 207 G C -0.528 174.507 174.900 0.225 0.000 1.237 207 G CA -0.262 44.880 45.100 0.070 0.000 0.946 207 G HN 0.508 nan 8.290 nan 0.000 0.522 208 F N -2.702 117.305 119.950 0.095 0.000 3.194 208 F HA 0.646 5.181 4.527 0.013 0.000 0.327 208 F C -0.325 175.496 175.800 0.036 0.000 1.141 208 F CA -0.952 57.089 58.000 0.068 0.000 0.862 208 F CB 0.791 39.829 39.000 0.064 0.000 1.447 208 F HN 0.772 nan 8.300 nan 0.000 0.479 209 S N -0.171 115.714 115.700 0.308 0.000 2.648 209 S HA 1.028 5.506 4.470 0.014 0.000 0.305 209 S C -0.560 174.189 174.600 0.248 0.000 1.094 209 S CA -0.211 58.049 58.200 0.101 0.000 0.983 209 S CB 1.624 64.859 63.200 0.057 0.000 1.101 209 S HN 1.890 nan 8.310 nan 0.000 0.514 210 G N -0.210 108.573 108.800 -0.028 0.000 2.600 210 G HA2 0.605 4.573 3.960 0.014 0.000 0.293 210 G HA3 0.605 4.573 3.960 0.014 0.000 0.293 210 G C -1.447 173.486 174.900 0.055 0.000 1.408 210 G CA -0.665 44.556 45.100 0.202 0.000 0.782 210 G HN 1.402 nan 8.290 nan 0.000 0.482 211 I N -2.240 118.542 120.570 0.353 0.000 2.509 211 I HA 0.833 5.012 4.170 0.014 0.000 0.293 211 I C 0.216 176.703 176.117 0.618 0.000 1.020 211 I CA -1.308 60.245 61.300 0.422 0.000 1.088 211 I CB 2.343 40.467 38.000 0.206 0.000 1.267 211 I HN 0.701 nan 8.210 nan 0.000 0.430 212 A N 3.732 126.989 122.820 0.730 0.000 2.395 212 A HA 0.387 4.715 4.320 0.014 0.000 0.286 212 A C -0.575 177.373 177.584 0.608 0.000 1.193 212 A CA 0.073 52.498 52.037 0.648 0.000 0.852 212 A CB -0.152 19.076 19.000 0.380 0.000 1.118 212 A HN 0.751 nan 8.150 nan 0.000 0.524 213 D N 2.578 123.275 120.400 0.496 0.000 2.346 213 D HA 0.200 4.848 4.640 0.014 0.000 0.255 213 D C 1.280 177.778 176.300 0.330 0.000 1.276 213 D CA 0.281 54.517 54.000 0.392 0.000 0.941 213 D CB 0.794 41.774 40.800 0.301 0.000 1.199 213 D HN 0.446 nan 8.370 nan 0.000 0.537 214 T N -0.444 114.297 114.554 0.312 0.000 3.007 214 T HA -0.001 4.357 4.350 0.014 0.000 0.270 214 T C 1.781 176.636 174.700 0.259 0.000 1.107 214 T CA 0.852 63.109 62.100 0.262 0.000 1.118 214 T CB -0.008 69.021 68.868 0.268 0.000 0.889 214 T HN 0.299 nan 8.240 nan 0.000 0.506 215 G N 0.532 109.485 108.800 0.254 0.000 2.813 215 G HA2 0.188 4.156 3.960 0.014 0.000 0.209 215 G HA3 0.188 4.156 3.960 0.014 0.000 0.209 215 G C 0.391 175.413 174.900 0.202 0.000 1.150 215 G CA 0.001 45.241 45.100 0.234 0.000 0.785 215 G HN 0.506 nan 8.290 nan 0.000 0.535 216 T N 0.418 115.090 114.554 0.197 0.000 2.771 216 T HA 0.357 4.715 4.350 0.014 0.000 0.281 216 T C 1.401 176.197 174.700 0.160 0.000 0.982 216 T CA -0.340 61.848 62.100 0.145 0.000 0.978 216 T CB 1.816 70.752 68.868 0.113 0.000 0.930 216 T HN -0.021 nan 8.240 nan 0.000 0.447 217 T N 3.487 118.117 114.554 0.127 0.000 2.746 217 T HA 0.066 4.424 4.350 0.014 0.000 0.267 217 T C 0.947 175.731 174.700 0.138 0.000 1.039 217 T CA 1.110 63.305 62.100 0.159 0.000 1.142 217 T CB -0.104 68.808 68.868 0.074 0.000 0.866 217 T HN 0.345 nan 8.240 nan 0.000 0.444 218 L N 0.157 121.406 121.223 0.043 0.000 2.397 218 L HA 0.601 4.949 4.340 0.014 0.000 0.266 218 L C -0.528 176.344 176.870 0.003 0.000 1.040 218 L CA -1.317 53.530 54.840 0.011 0.000 0.800 218 L CB 0.633 42.645 42.059 -0.080 0.000 1.324 218 L HN 0.053 nan 8.230 nan 0.000 0.469 219 L N 1.880 123.070 121.223 -0.055 0.000 2.255 219 L HA 0.433 4.781 4.340 0.014 0.000 0.289 219 L C -0.876 175.824 176.870 -0.284 0.000 1.046 219 L CA 0.130 54.868 54.840 -0.169 0.000 0.816 219 L CB 0.384 42.331 42.059 -0.186 0.000 1.197 219 L HN 0.293 nan 8.230 nan 0.000 0.427 220 L N 6.788 127.819 121.223 -0.319 0.000 2.287 220 L HA 0.555 4.903 4.340 0.014 0.000 0.287 220 L C -0.499 176.106 176.870 -0.441 0.000 1.022 220 L CA -0.387 54.262 54.840 -0.318 0.000 0.814 220 L CB 1.239 43.150 42.059 -0.246 0.000 1.217 220 L HN 0.577 nan 8.230 nan 0.000 0.420 221 L N 1.106 122.068 121.223 -0.435 0.000 2.257 221 L HA 0.529 4.877 4.340 0.014 0.000 0.257 221 L C -0.518 176.099 176.870 -0.422 0.000 1.033 221 L CA -1.175 53.343 54.840 -0.536 0.000 0.835 221 L CB 1.897 43.585 42.059 -0.620 0.000 1.398 221 L HN 0.422 nan 8.230 nan 0.000 0.429 222 D N 0.538 120.656 120.400 -0.471 0.000 2.449 222 D HA -0.034 4.614 4.640 0.014 0.000 0.236 222 D C 0.480 176.646 176.300 -0.222 0.000 1.149 222 D CA 0.125 53.933 54.000 -0.319 0.000 0.878 222 D CB 0.904 41.515 40.800 -0.315 0.000 1.198 222 D HN 0.431 nan 8.370 nan 0.000 0.446 223 D N 0.312 120.631 120.400 -0.134 0.000 2.190 223 D HA -0.170 4.479 4.640 0.014 0.000 0.200 223 D C 1.955 178.230 176.300 -0.041 0.000 0.992 223 D CA 1.354 55.320 54.000 -0.057 0.000 0.854 223 D CB -0.111 40.676 40.800 -0.022 0.000 0.936 223 D HN 0.422 nan 8.370 nan 0.000 0.462 224 S N -0.007 115.656 115.700 -0.060 0.000 2.382 224 S HA -0.116 4.362 4.470 0.014 0.000 0.228 224 S C 2.224 176.803 174.600 -0.036 0.000 1.027 224 S CA 0.994 59.178 58.200 -0.026 0.000 0.991 224 S CB -0.598 62.594 63.200 -0.013 0.000 0.823 224 S HN 0.112 nan 8.310 nan 0.000 0.469 225 V N 1.663 121.497 119.914 -0.134 0.000 2.379 225 V HA -0.076 4.052 4.120 0.014 0.000 0.245 225 V C 2.690 178.718 176.094 -0.110 0.000 1.044 225 V CA 1.391 63.580 62.300 -0.185 0.000 1.036 225 V CB -0.791 30.738 31.823 -0.489 0.000 0.664 225 V HN 0.447 nan 8.190 nan 0.000 0.453 226 V N 0.042 119.879 119.914 -0.127 0.000 2.332 226 V HA -0.256 3.872 4.120 0.014 0.000 0.248 226 V C 2.589 178.685 176.094 0.002 0.000 1.055 226 V CA 2.411 64.676 62.300 -0.058 0.000 1.038 226 V CB -0.769 31.065 31.823 0.018 0.000 0.651 226 V HN 0.550 nan 8.190 nan 0.000 0.450 227 S N 0.184 115.898 115.700 0.024 0.000 2.368 227 S HA -0.284 4.194 4.470 0.014 0.000 0.225 227 S C 2.026 176.641 174.600 0.025 0.000 1.030 227 S CA 1.925 60.151 58.200 0.044 0.000 0.999 227 S CB -0.388 62.856 63.200 0.073 0.000 0.844 227 S HN 0.878 nan 8.310 nan 0.000 0.459 228 Q N -0.206 119.616 119.800 0.037 0.000 2.167 228 Q HA -0.173 4.175 4.340 0.014 0.000 0.202 228 Q C 1.965 177.968 176.000 0.005 0.000 0.970 228 Q CA 1.437 57.268 55.803 0.047 0.000 0.855 228 Q CB -0.624 28.178 28.738 0.107 0.000 0.911 228 Q HN 0.639 nan 8.270 nan 0.000 0.438 229 Y N 0.758 120.970 120.300 -0.146 0.000 2.133 229 Y HA -0.241 4.316 4.550 0.011 0.000 0.287 229 Y C 1.518 177.180 175.900 -0.398 0.000 1.134 229 Y CA 1.700 59.625 58.100 -0.292 0.000 1.133 229 Y CB -0.310 37.864 38.460 -0.476 0.000 0.987 229 Y HN 0.063 nan 8.280 nan 0.000 0.502 230 Y N 0.107 120.308 120.300 -0.165 0.000 2.509 230 Y HA -0.134 4.423 4.550 0.011 0.000 0.293 230 Y C 2.840 178.632 175.900 -0.179 0.000 1.133 230 Y CA 1.045 58.987 58.100 -0.263 0.000 1.283 230 Y CB -0.858 37.292 38.460 -0.517 0.000 1.001 230 Y HN 0.289 nan 8.280 nan 0.000 0.555 231 S N -0.252 115.425 115.700 -0.039 0.000 2.442 231 S HA -0.228 4.250 4.470 0.014 0.000 0.236 231 S C 1.467 176.027 174.600 -0.067 0.000 1.007 231 S CA 1.204 59.395 58.200 -0.016 0.000 0.965 231 S CB -0.353 62.843 63.200 -0.006 0.000 0.773 231 S HN 0.604 nan 8.310 nan 0.000 0.504 232 Q N 0.349 120.048 119.800 -0.169 0.000 2.360 232 Q HA 0.303 4.652 4.340 0.014 0.000 0.202 232 Q C -0.670 175.201 176.000 -0.214 0.000 0.915 232 Q CA -0.011 55.672 55.803 -0.199 0.000 0.943 232 Q CB 0.643 29.213 28.738 -0.280 0.000 1.064 232 Q HN 0.386 nan 8.270 nan 0.000 0.511 233 V N 1.162 120.972 119.914 -0.173 0.000 2.334 233 V HA 0.147 4.275 4.120 0.014 0.000 0.281 233 V C 0.029 176.122 176.094 -0.002 0.000 1.016 233 V CA -0.607 61.616 62.300 -0.128 0.000 0.832 233 V CB 1.538 33.303 31.823 -0.096 0.000 0.999 233 V HN 0.059 nan 8.190 nan 0.000 0.439 234 S N 4.105 119.798 115.700 -0.011 0.000 2.537 234 S HA 0.381 4.859 4.470 0.014 0.000 0.286 234 S C 1.422 176.074 174.600 0.087 0.000 1.299 234 S CA 0.945 59.163 58.200 0.031 0.000 1.067 234 S CB 0.170 63.380 63.200 0.016 0.000 0.864 234 S HN 1.789 nan 8.310 nan 0.000 0.494 235 G N 2.958 111.813 108.800 0.093 0.000 2.184 235 G HA2 -0.214 3.754 3.960 0.014 0.000 0.264 235 G HA3 -0.214 3.754 3.960 0.014 0.000 0.264 235 G C 0.331 175.329 174.900 0.162 0.000 0.975 235 G CA 0.215 45.382 45.100 0.112 0.000 0.642 235 G HN 1.496 nan 8.290 nan 0.000 0.536 236 A N 0.159 123.109 122.820 0.218 0.000 2.546 236 A HA 0.540 4.868 4.320 0.014 0.000 0.243 236 A C 0.606 178.333 177.584 0.238 0.000 1.063 236 A CA 1.454 53.672 52.037 0.303 0.000 0.757 236 A CB 0.083 19.314 19.000 0.384 0.000 0.991 236 A HN 1.587 nan 8.150 nan 0.000 0.503 237 Q N 1.798 121.694 119.800 0.159 0.000 2.435 237 Q HA 0.483 4.831 4.340 0.014 0.000 0.282 237 Q C -1.361 174.525 176.000 -0.190 0.000 1.020 237 Q CA -0.923 54.888 55.803 0.013 0.000 0.820 237 Q CB 1.072 29.806 28.738 -0.007 0.000 1.436 237 Q HN 0.729 nan 8.270 nan 0.000 0.395 238 Q N 0.980 120.545 119.800 -0.392 0.000 2.288 238 Q HA 0.287 4.635 4.340 0.014 0.000 0.254 238 Q C -1.115 174.721 176.000 -0.273 0.000 0.932 238 Q CA -0.077 55.423 55.803 -0.504 0.000 0.902 238 Q CB 0.912 29.265 28.738 -0.641 0.000 1.203 238 Q HN 0.493 nan 8.270 nan 0.000 0.415 239 D N 0.639 120.896 120.400 -0.239 0.000 2.402 239 D HA 0.074 4.722 4.640 0.014 0.000 0.252 239 D C 0.386 176.598 176.300 -0.148 0.000 1.294 239 D CA -0.349 53.555 54.000 -0.161 0.000 0.948 239 D CB 1.129 41.849 40.800 -0.134 0.000 1.202 239 D HN 0.507 nan 8.370 nan 0.000 0.561 240 S N 3.119 118.742 115.700 -0.129 0.000 2.447 240 S HA -0.127 4.351 4.470 0.014 0.000 0.233 240 S C 1.340 175.887 174.600 -0.088 0.000 1.006 240 S CA 0.483 58.617 58.200 -0.110 0.000 0.957 240 S CB -0.011 63.132 63.200 -0.094 0.000 0.773 240 S HN 0.392 nan 8.310 nan 0.000 0.507 241 N N 2.587 121.239 118.700 -0.080 0.000 2.216 241 N HA 0.117 4.865 4.740 0.014 0.000 0.183 241 N C 1.862 177.333 175.510 -0.066 0.000 1.017 241 N CA 1.440 54.452 53.050 -0.063 0.000 0.861 241 N CB -0.719 37.736 38.487 -0.054 0.000 0.986 241 N HN 0.621 nan 8.380 nan 0.000 0.428 242 A N -0.397 122.373 122.820 -0.083 0.000 1.975 242 A HA 0.363 4.691 4.320 0.014 0.000 0.215 242 A C 1.598 179.120 177.584 -0.104 0.000 1.170 242 A CA 1.555 53.541 52.037 -0.085 0.000 0.656 242 A CB -0.138 18.802 19.000 -0.100 0.000 0.821 242 A HN 0.369 nan 8.150 nan 0.000 0.449 243 G N -3.809 104.920 108.800 -0.117 0.000 2.273 243 G HA2 0.440 4.408 3.960 0.014 0.000 0.162 243 G HA3 0.440 4.408 3.960 0.014 0.000 0.162 243 G C 0.927 175.747 174.900 -0.133 0.000 1.006 243 G CA 0.452 45.476 45.100 -0.126 0.000 0.704 243 G HN 2.079 nan 8.290 nan 0.000 0.487 244 G N -1.071 107.634 108.800 -0.159 0.000 2.288 244 G HA2 0.381 4.350 3.960 0.014 0.000 0.227 244 G HA3 0.381 4.350 3.960 0.014 0.000 0.227 244 G C -0.672 174.068 174.900 -0.266 0.000 1.339 244 G CA -0.201 44.782 45.100 -0.195 0.000 1.057 244 G HN 0.812 nan 8.290 nan 0.000 0.470 245 Y N 0.845 120.967 120.300 -0.296 0.000 2.620 245 Y HA 0.390 4.947 4.550 0.012 0.000 0.330 245 Y C 1.280 176.963 175.900 -0.361 0.000 1.186 245 Y CA 0.867 58.709 58.100 -0.430 0.000 1.467 245 Y CB 0.975 38.807 38.460 -1.047 0.000 1.262 245 Y HN 0.714 nan 8.280 nan 0.000 0.550 246 V N 1.723 121.532 119.914 -0.176 0.000 3.102 246 V HA 0.900 5.028 4.120 0.014 0.000 0.312 246 V C -1.028 174.917 176.094 -0.248 0.000 1.135 246 V CA -1.340 60.719 62.300 -0.401 0.000 1.022 246 V CB 2.310 33.961 31.823 -0.288 0.000 1.056 246 V HN 0.617 nan 8.190 nan 0.000 0.436 247 F N -1.422 118.569 119.950 0.068 0.000 2.773 247 F HA 0.676 5.207 4.527 0.007 0.000 0.314 247 F C -0.870 174.971 175.800 0.069 0.000 1.160 247 F CA -1.262 56.786 58.000 0.079 0.000 0.920 247 F CB 0.217 39.291 39.000 0.123 0.000 1.323 247 F HN 0.488 nan 8.300 nan 0.000 0.457 248 D N 0.472 121.069 120.400 0.328 0.000 2.455 248 D HA 0.077 4.725 4.640 0.014 0.000 0.241 248 D C 0.863 177.352 176.300 0.316 0.000 1.138 248 D CA 0.015 54.146 54.000 0.218 0.000 0.877 248 D CB 1.362 42.252 40.800 0.151 0.000 1.187 248 D HN 0.757 nan 8.370 nan 0.000 0.451 249 c N 1.117 119.836 118.600 0.198 0.000 2.419 249 c HA -0.123 4.456 4.570 0.014 0.000 0.283 249 c C 2.403 176.607 174.090 0.189 0.000 1.373 249 c CA 1.028 57.483 56.329 0.210 0.000 1.781 249 c CB -1.048 41.532 42.510 0.116 0.000 1.886 249 c HN 0.686 nan 8.230 nan 0.000 0.520 250 S N -0.622 115.163 115.700 0.142 0.000 2.593 250 S HA -0.008 4.470 4.470 0.014 0.000 0.217 250 S C 0.525 175.175 174.600 0.084 0.000 0.966 250 S CA 0.190 58.449 58.200 0.097 0.000 0.914 250 S CB -0.720 62.521 63.200 0.068 0.000 0.776 250 S HN 0.558 nan 8.310 nan 0.000 0.523 251 T N 3.945 118.565 114.554 0.110 0.000 2.946 251 T HA 0.061 4.420 4.350 0.014 0.000 0.311 251 T C 0.021 174.701 174.700 -0.033 0.000 1.063 251 T CA 0.147 62.261 62.100 0.024 0.000 1.139 251 T CB 0.003 68.849 68.868 -0.036 0.000 0.994 251 T HN 0.443 nan 8.240 nan 0.000 0.547 252 N N 2.895 121.564 118.700 -0.052 0.000 2.437 252 N HA 0.251 4.999 4.740 0.014 0.000 0.243 252 N C -0.511 174.936 175.510 -0.106 0.000 1.041 252 N CA -0.386 52.631 53.050 -0.056 0.000 0.940 252 N CB 0.522 38.987 38.487 -0.037 0.000 1.133 252 N HN 0.405 nan 8.380 nan 0.000 0.506 253 L N 3.723 124.880 121.223 -0.110 0.000 2.350 253 L HA 0.423 4.771 4.340 0.014 0.000 0.275 253 L C -1.913 174.923 176.870 -0.057 0.000 1.099 253 L CA -1.821 52.937 54.840 -0.136 0.000 0.808 253 L CB 0.454 42.460 42.059 -0.087 0.000 1.149 253 L HN 0.233 nan 8.230 nan 0.000 0.442 254 P HA 0.115 nan 4.420 nan 0.000 0.272 254 P C -1.095 176.308 177.300 0.172 0.000 1.230 254 P CA -0.466 62.620 63.100 -0.023 0.000 0.788 254 P CB 0.504 32.107 31.700 -0.161 0.000 0.949 255 D N 0.111 120.595 120.400 0.139 0.000 2.377 255 D HA 0.315 4.963 4.640 0.014 0.000 0.245 255 D C -0.684 175.789 176.300 0.288 0.000 1.196 255 D CA 0.378 54.482 54.000 0.174 0.000 0.962 255 D CB 0.226 41.074 40.800 0.080 0.000 1.127 255 D HN 0.216 nan 8.370 nan 0.000 0.471 256 F N 0.330 120.347 119.950 0.111 0.000 2.569 256 F HA 0.406 4.941 4.527 0.013 0.000 0.312 256 F C -0.747 175.128 175.800 0.126 0.000 1.109 256 F CA -0.444 57.626 58.000 0.118 0.000 0.919 256 F CB 1.371 40.371 39.000 -0.000 0.000 1.211 256 F HN 0.298 nan 8.300 nan 0.000 0.446 257 S N 4.480 119.764 115.700 -0.693 0.000 2.618 257 S HA 0.912 5.390 4.470 0.014 0.000 0.277 257 S C -1.277 173.047 174.600 -0.461 0.000 1.138 257 S CA -0.430 57.556 58.200 -0.357 0.000 0.844 257 S CB 1.547 64.616 63.200 -0.219 0.000 1.127 257 S HN 1.270 nan 8.310 nan 0.000 0.474 258 V N -1.485 118.350 119.914 -0.132 0.000 2.876 258 V HA 0.874 5.002 4.120 0.014 0.000 0.312 258 V C -0.216 175.789 176.094 -0.148 0.000 1.085 258 V CA -0.710 61.545 62.300 -0.075 0.000 0.945 258 V CB 1.437 33.320 31.823 0.100 0.000 1.017 258 V HN 1.014 nan 8.190 nan 0.000 0.428 259 S N 3.166 118.778 115.700 -0.148 0.000 2.438 259 S HA 0.757 5.235 4.470 0.014 0.000 0.293 259 S C -0.600 173.928 174.600 -0.121 0.000 1.141 259 S CA -0.510 57.598 58.200 -0.153 0.000 1.080 259 S CB -0.123 63.003 63.200 -0.124 0.000 0.978 259 S HN 0.641 nan 8.310 nan 0.000 0.479 260 I N 4.149 124.655 120.570 -0.106 0.000 2.411 260 I HA 0.280 4.459 4.170 0.014 0.000 0.284 260 I C 0.496 176.628 176.117 0.025 0.000 1.012 260 I CA -0.503 60.763 61.300 -0.056 0.000 1.119 260 I CB 1.641 39.522 38.000 -0.199 0.000 1.261 260 I HN 0.686 nan 8.210 nan 0.000 0.448 261 S N 4.595 120.316 115.700 0.035 0.000 3.521 261 S HA -0.227 4.251 4.470 0.014 0.000 0.362 261 S C 1.282 175.917 174.600 0.058 0.000 1.044 261 S CA 1.014 59.247 58.200 0.054 0.000 1.091 261 S CB -1.071 62.177 63.200 0.080 0.000 0.908 261 S HN 1.341 nan 8.310 nan 0.000 0.473 262 G N -0.685 108.136 108.800 0.035 0.000 2.199 262 G HA2 -0.351 3.617 3.960 0.014 0.000 0.254 262 G HA3 -0.351 3.617 3.960 0.014 0.000 0.254 262 G C -0.188 174.752 174.900 0.066 0.000 0.982 262 G CA 0.409 45.530 45.100 0.035 0.000 0.632 262 G HN 1.154 nan 8.290 nan 0.000 0.529 263 Y N 2.325 122.587 120.300 -0.063 0.000 2.330 263 Y HA 0.649 5.207 4.550 0.013 0.000 0.336 263 Y C 0.189 176.030 175.900 -0.098 0.000 1.036 263 Y CA -0.297 57.757 58.100 -0.076 0.000 1.125 263 Y CB 1.577 39.985 38.460 -0.087 0.000 1.194 263 Y HN 0.047 nan 8.280 nan 0.000 0.469 264 T N 6.680 120.758 114.554 -0.794 0.000 2.727 264 T HA 0.569 4.927 4.350 0.014 0.000 0.298 264 T C -0.310 173.715 174.700 -1.124 0.000 0.942 264 T CA -0.324 61.345 62.100 -0.718 0.000 0.997 264 T CB 0.059 68.703 68.868 -0.375 0.000 0.917 264 T HN 0.782 nan 8.240 nan 0.000 0.487 265 A N 3.964 126.328 122.820 -0.759 0.000 2.316 265 A HA 0.549 4.877 4.320 0.014 0.000 0.311 265 A C 0.576 178.074 177.584 -0.143 0.000 1.339 265 A CA -0.556 51.237 52.037 -0.406 0.000 0.960 265 A CB 0.046 19.012 19.000 -0.056 0.000 1.152 265 A HN 0.672 nan 8.150 nan 0.000 0.547 266 T N 2.518 116.988 114.554 -0.140 0.000 2.767 266 T HA 0.430 4.788 4.350 0.014 0.000 0.284 266 T C -0.107 174.597 174.700 0.007 0.000 0.973 266 T CA -0.225 61.846 62.100 -0.047 0.000 0.996 266 T CB 1.104 69.933 68.868 -0.065 0.000 0.927 266 T HN 0.348 nan 8.240 nan 0.000 0.456 267 V N 7.501 127.484 119.914 0.116 0.000 2.348 267 V HA 0.297 4.425 4.120 0.014 0.000 0.270 267 V C -1.962 174.197 176.094 0.109 0.000 1.037 267 V CA -2.115 60.258 62.300 0.122 0.000 0.872 267 V CB 0.642 32.617 31.823 0.252 0.000 1.002 267 V HN 0.696 nan 8.190 nan 0.000 0.464 268 P HA 0.100 nan 4.420 nan 0.000 0.269 268 P C 1.174 178.518 177.300 0.073 0.000 1.209 268 P CA 0.125 63.259 63.100 0.056 0.000 0.776 268 P CB 1.020 32.739 31.700 0.031 0.000 0.876 269 G N 2.107 110.954 108.800 0.078 0.000 2.475 269 G HA2 -0.302 3.666 3.960 0.014 0.000 0.220 269 G HA3 -0.302 3.666 3.960 0.014 0.000 0.220 269 G C 1.576 176.512 174.900 0.059 0.000 1.125 269 G CA 1.153 46.304 45.100 0.087 0.000 0.755 269 G HN 0.602 nan 8.290 nan 0.000 0.565 270 S N 0.575 116.297 115.700 0.036 0.000 2.383 270 S HA -0.033 4.446 4.470 0.014 0.000 0.229 270 S C 2.187 176.784 174.600 -0.005 0.000 1.030 270 S CA 1.147 59.358 58.200 0.018 0.000 1.002 270 S CB -0.352 62.853 63.200 0.007 0.000 0.829 270 S HN 0.308 nan 8.310 nan 0.000 0.467 271 L N 0.363 121.587 121.223 0.000 0.000 2.492 271 L HA 0.275 4.623 4.340 0.014 0.000 0.223 271 L C 1.891 178.794 176.870 0.054 0.000 1.132 271 L CA 0.462 55.289 54.840 -0.020 0.000 0.850 271 L CB -0.372 41.691 42.059 0.007 0.000 0.966 271 L HN 0.320 nan 8.230 nan 0.000 0.454 272 I N -0.526 120.098 120.570 0.090 0.000 3.428 272 I HA -0.092 4.086 4.170 0.014 0.000 0.286 272 I C 0.928 177.208 176.117 0.271 0.000 1.287 272 I CA 0.204 61.587 61.300 0.139 0.000 1.396 272 I CB -0.195 37.852 38.000 0.079 0.000 1.062 272 I HN 0.196 nan 8.210 nan 0.000 0.471 273 N N 0.850 119.692 118.700 0.238 0.000 2.482 273 N HA -0.073 4.675 4.740 0.014 0.000 0.242 273 N C 0.669 176.324 175.510 0.241 0.000 1.100 273 N CA -0.063 53.203 53.050 0.359 0.000 0.946 273 N CB 0.301 38.957 38.487 0.281 0.000 1.227 273 N HN 0.168 nan 8.380 nan 0.000 0.508 274 Y N 4.233 124.632 120.300 0.166 0.000 2.128 274 Y HA 0.033 4.595 4.550 0.020 0.000 0.284 274 Y C 1.182 177.137 175.900 0.093 0.000 1.154 274 Y CA 2.050 60.211 58.100 0.102 0.000 1.149 274 Y CB -0.202 38.311 38.460 0.088 0.000 0.976 274 Y HN 0.559 nan 8.280 nan 0.000 0.505 275 G N -1.908 106.922 108.800 0.051 0.000 2.350 275 G HA2 0.112 4.080 3.960 0.014 0.000 0.282 275 G HA3 0.112 4.080 3.960 0.014 0.000 0.282 275 G C -3.029 171.897 174.900 0.043 0.000 1.314 275 G CA -0.883 44.189 45.100 -0.046 0.000 0.915 275 G HN -0.085 nan 8.290 nan 0.000 0.499 276 P HA 0.148 nan 4.420 nan 0.000 0.264 276 P C 1.154 178.483 177.300 0.049 0.000 1.183 276 P CA 0.825 63.936 63.100 0.017 0.000 0.763 276 P CB 1.073 32.777 31.700 0.006 0.000 0.807 277 S N 2.597 118.300 115.700 0.005 0.000 2.453 277 S HA 0.044 4.522 4.470 0.014 0.000 0.231 277 S C 1.580 176.184 174.600 0.007 0.000 1.005 277 S CA 0.713 58.910 58.200 -0.004 0.000 0.949 277 S CB -1.140 62.014 63.200 -0.077 0.000 0.774 277 S HN 0.736 nan 8.310 nan 0.000 0.510 278 G N 0.527 109.330 108.800 0.005 0.000 2.143 278 G HA2 -0.215 3.753 3.960 0.014 0.000 0.248 278 G HA3 -0.215 3.753 3.960 0.014 0.000 0.248 278 G C -0.280 174.613 174.900 -0.012 0.000 0.991 278 G CA 0.228 45.330 45.100 0.004 0.000 0.689 278 G HN 0.672 nan 8.290 nan 0.000 0.522 279 D N -0.619 119.767 120.400 -0.023 0.000 2.472 279 D HA 0.582 5.230 4.640 0.014 0.000 0.248 279 D C 0.919 177.200 176.300 -0.030 0.000 1.271 279 D CA 1.470 55.452 54.000 -0.030 0.000 0.888 279 D CB 0.092 40.866 40.800 -0.044 0.000 1.337 279 D HN 1.348 nan 8.370 nan 0.000 0.526 280 G N 1.465 110.252 108.800 -0.021 0.000 2.569 280 G HA2 -0.228 3.740 3.960 0.014 0.000 0.259 280 G HA3 -0.228 3.740 3.960 0.014 0.000 0.259 280 G C 0.138 175.028 174.900 -0.016 0.000 1.263 280 G CA -0.081 45.008 45.100 -0.017 0.000 0.928 280 G HN 0.497 nan 8.290 nan 0.000 0.572 281 S N 1.588 117.281 115.700 -0.012 0.000 3.266 281 S HA 0.566 5.044 4.470 0.014 0.000 0.209 281 S C 0.575 175.170 174.600 -0.009 0.000 1.409 281 S CA 0.657 58.854 58.200 -0.006 0.000 1.179 281 S CB -0.214 62.988 63.200 0.003 0.000 1.218 281 S HN 1.273 nan 8.310 nan 0.000 0.514 282 T N -2.269 112.265 114.554 -0.033 0.000 2.864 282 T HA 0.658 5.016 4.350 0.014 0.000 0.289 282 T C -0.404 174.232 174.700 -0.107 0.000 1.082 282 T CA -0.743 61.316 62.100 -0.067 0.000 1.009 282 T CB 1.148 69.951 68.868 -0.108 0.000 1.234 282 T HN 0.174 nan 8.240 nan 0.000 0.526 283 c N 1.073 119.537 118.600 -0.226 0.000 2.493 283 c HA 0.777 5.355 4.570 0.014 0.000 0.326 283 c C -0.093 173.657 174.090 -0.567 0.000 1.200 283 c CA -0.784 55.390 56.329 -0.258 0.000 1.739 283 c CB 0.882 43.342 42.510 -0.084 0.000 2.300 283 c HN 0.963 nan 8.230 nan 0.000 0.500 284 L N 2.688 123.771 121.223 -0.233 0.000 2.326 284 L HA 0.633 4.981 4.340 0.014 0.000 0.278 284 L C 0.680 177.533 176.870 -0.028 0.000 1.092 284 L CA 0.568 55.293 54.840 -0.192 0.000 0.810 284 L CB 0.748 42.802 42.059 -0.009 0.000 1.153 284 L HN 0.840 nan 8.230 nan 0.000 0.439 285 G N 2.726 111.570 108.800 0.073 0.000 2.442 285 G HA2 0.376 4.344 3.960 0.014 0.000 0.249 285 G HA3 0.376 4.344 3.960 0.014 0.000 0.249 285 G C 0.752 175.843 174.900 0.318 0.000 1.263 285 G CA -0.022 45.419 45.100 0.568 0.000 0.846 285 G HN 1.005 nan 8.290 nan 0.000 0.555 286 G N 1.100 110.080 108.800 0.301 0.000 2.511 286 G HA2 0.051 4.019 3.960 0.014 0.000 0.217 286 G HA3 0.051 4.019 3.960 0.014 0.000 0.217 286 G C 0.707 175.618 174.900 0.019 0.000 1.133 286 G CA -0.055 45.134 45.100 0.149 0.000 0.792 286 G HN 0.551 nan 8.290 nan 0.000 0.539 287 I N 1.045 121.611 120.570 -0.007 0.000 2.342 287 I HA 0.338 4.516 4.170 0.014 0.000 0.291 287 I C -0.355 175.800 176.117 0.063 0.000 1.010 287 I CA -0.414 60.786 61.300 -0.166 0.000 1.308 287 I CB 1.515 39.176 38.000 -0.564 0.000 1.400 287 I HN 0.051 nan 8.210 nan 0.000 0.488 288 Q N 3.380 123.155 119.800 -0.042 0.000 2.693 288 Q HA 0.342 4.691 4.340 0.014 0.000 0.306 288 Q C -0.781 175.183 176.000 -0.061 0.000 0.969 288 Q CA -0.801 55.018 55.803 0.026 0.000 0.757 288 Q CB 1.796 30.529 28.738 -0.008 0.000 1.494 288 Q HN 0.563 nan 8.270 nan 0.000 0.459 289 S N 1.017 116.701 115.700 -0.027 0.000 2.562 289 S HA 0.026 4.504 4.470 0.014 0.000 0.281 289 S C 0.790 175.304 174.600 -0.142 0.000 1.333 289 S CA -0.052 58.100 58.200 -0.081 0.000 1.052 289 S CB 0.134 63.310 63.200 -0.040 0.000 0.884 289 S HN 0.618 nan 8.310 nan 0.000 0.506 290 N N 2.088 120.668 118.700 -0.199 0.000 2.322 290 N HA 0.035 4.783 4.740 0.014 0.000 0.194 290 N C 0.048 175.437 175.510 -0.202 0.000 1.126 290 N CA 0.328 53.232 53.050 -0.244 0.000 0.845 290 N CB -0.340 37.936 38.487 -0.351 0.000 0.976 290 N HN 0.497 nan 8.380 nan 0.000 0.475 291 S N -1.053 114.562 115.700 -0.142 0.000 3.641 291 S HA -0.070 4.408 4.470 0.014 0.000 0.346 291 S C 1.121 175.659 174.600 -0.104 0.000 1.074 291 S CA 0.899 59.036 58.200 -0.105 0.000 1.026 291 S CB -1.952 61.197 63.200 -0.085 0.000 0.908 291 S HN 1.215 nan 8.310 nan 0.000 0.479 292 G N 0.465 109.193 108.800 -0.121 0.000 2.179 292 G HA2 -0.381 3.587 3.960 0.014 0.000 0.260 292 G HA3 -0.381 3.587 3.960 0.014 0.000 0.260 292 G C 0.621 175.459 174.900 -0.104 0.000 0.977 292 G CA 0.485 45.527 45.100 -0.096 0.000 0.641 292 G HN 1.417 nan 8.290 nan 0.000 0.533 293 I N -1.732 118.731 120.570 -0.178 0.000 3.083 293 I HA 0.364 4.542 4.170 0.014 0.000 0.273 293 I C 1.904 177.949 176.117 -0.119 0.000 1.297 293 I CA 1.090 62.272 61.300 -0.196 0.000 1.452 293 I CB -0.361 37.394 38.000 -0.408 0.000 1.078 293 I HN 1.294 nan 8.210 nan 0.000 0.484 294 G N 1.782 110.517 108.800 -0.108 0.000 2.162 294 G HA2 -0.306 3.662 3.960 0.014 0.000 0.260 294 G HA3 -0.306 3.662 3.960 0.014 0.000 0.260 294 G C 0.021 175.023 174.900 0.170 0.000 0.976 294 G CA 0.488 45.608 45.100 0.034 0.000 0.655 294 G HN 0.827 nan 8.290 nan 0.000 0.533 295 F N -1.216 118.704 119.950 -0.051 0.000 2.654 295 F HA 0.832 5.367 4.527 0.014 0.000 0.308 295 F C -0.257 175.473 175.800 -0.116 0.000 1.108 295 F CA -1.161 56.819 58.000 -0.034 0.000 0.957 295 F CB 0.811 39.821 39.000 0.018 0.000 1.309 295 F HN 0.058 nan 8.300 nan 0.000 0.446 296 S N 2.204 117.917 115.700 0.022 0.000 2.616 296 S HA 0.662 5.140 4.470 0.014 0.000 0.277 296 S C -0.534 173.955 174.600 -0.184 0.000 1.234 296 S CA -0.633 57.411 58.200 -0.261 0.000 1.028 296 S CB 1.171 64.115 63.200 -0.426 0.000 0.988 296 S HN 0.463 nan 8.310 nan 0.000 0.522 297 I N 2.965 123.331 120.570 -0.339 0.000 2.371 297 I HA 0.255 4.433 4.170 0.014 0.000 0.282 297 I C -0.883 175.113 176.117 -0.201 0.000 1.031 297 I CA -0.464 60.748 61.300 -0.147 0.000 1.180 297 I CB -0.190 37.737 38.000 -0.121 0.000 1.336 297 I HN 0.515 nan 8.210 nan 0.000 0.467 298 F N 4.822 124.804 119.950 0.053 0.000 2.619 298 F HA 0.356 4.891 4.527 0.013 0.000 0.350 298 F C 1.464 177.391 175.800 0.212 0.000 1.259 298 F CA -0.077 57.946 58.000 0.039 0.000 1.204 298 F CB 0.166 39.126 39.000 -0.066 0.000 1.556 298 F HN 0.510 nan 8.300 nan 0.000 0.650 299 G N 0.947 109.900 108.800 0.255 0.000 2.510 299 G HA2 0.031 3.999 3.960 0.014 0.000 0.280 299 G HA3 0.031 3.999 3.960 0.014 0.000 0.280 299 G C 0.682 175.769 174.900 0.312 0.000 1.386 299 G CA -0.443 44.812 45.100 0.258 0.000 1.047 299 G HN 0.338 nan 8.290 nan 0.000 0.527 300 D N -0.505 120.055 120.400 0.265 0.000 2.149 300 D HA -0.144 4.504 4.640 0.014 0.000 0.198 300 D C 2.553 179.012 176.300 0.265 0.000 0.990 300 D CA 0.570 54.725 54.000 0.258 0.000 0.839 300 D CB -0.031 40.982 40.800 0.355 0.000 0.948 300 D HN 0.143 nan 8.370 nan 0.000 0.460 301 I N 0.505 121.234 120.570 0.265 0.000 2.151 301 I HA -0.272 3.907 4.170 0.014 0.000 0.243 301 I C 2.333 178.596 176.117 0.245 0.000 1.080 301 I CA 1.045 62.485 61.300 0.233 0.000 1.339 301 I CB -0.965 37.145 38.000 0.183 0.000 1.039 301 I HN -0.010 nan 8.210 nan 0.000 0.409 302 F N 1.586 121.636 119.950 0.167 0.000 2.113 302 F HA -0.148 4.388 4.527 0.014 0.000 0.297 302 F C 2.380 178.307 175.800 0.212 0.000 1.103 302 F CA 1.425 59.563 58.000 0.230 0.000 1.248 302 F CB -0.337 38.890 39.000 0.377 0.000 0.999 302 F HN -0.107 nan 8.300 nan 0.000 0.475 303 L N 0.346 121.749 121.223 0.301 0.000 2.131 303 L HA -0.221 4.127 4.340 0.014 0.000 0.210 303 L C 2.299 179.150 176.870 -0.031 0.000 1.092 303 L CA 1.341 56.251 54.840 0.118 0.000 0.759 303 L CB -0.762 41.408 42.059 0.186 0.000 0.903 303 L HN 0.083 nan 8.230 nan 0.000 0.435 304 K N -0.025 120.383 120.400 0.014 0.000 2.360 304 K HA -0.138 4.190 4.320 0.014 0.000 0.201 304 K C 2.115 178.707 176.600 -0.013 0.000 1.046 304 K CA 1.511 57.813 56.287 0.024 0.000 0.940 304 K CB -0.068 32.499 32.500 0.111 0.000 0.748 304 K HN 0.405 nan 8.250 nan 0.000 0.465 305 S N -0.420 115.223 115.700 -0.095 0.000 2.548 305 S HA 0.074 4.552 4.470 0.014 0.000 0.215 305 S C 0.431 174.967 174.600 -0.107 0.000 0.976 305 S CA -0.265 57.871 58.200 -0.106 0.000 0.908 305 S CB 0.307 63.415 63.200 -0.153 0.000 0.781 305 S HN 0.006 nan 8.310 nan 0.000 0.519 306 Q N 0.012 119.739 119.800 -0.123 0.000 2.484 306 Q HA 0.414 4.762 4.340 0.014 0.000 0.285 306 Q C -1.857 174.153 176.000 0.016 0.000 1.097 306 Q CA -0.713 55.060 55.803 -0.050 0.000 0.802 306 Q CB 1.528 30.215 28.738 -0.085 0.000 1.444 306 Q HN 0.438 nan 8.270 nan 0.000 0.429 307 Y N 0.380 120.603 120.300 -0.128 0.000 2.330 307 Y HA 0.504 5.062 4.550 0.013 0.000 0.336 307 Y C -0.959 174.737 175.900 -0.340 0.000 1.036 307 Y CA -0.536 57.453 58.100 -0.186 0.000 1.125 307 Y CB 1.071 39.465 38.460 -0.110 0.000 1.194 307 Y HN 0.289 nan 8.280 nan 0.000 0.469 308 V N 7.018 126.499 119.914 -0.722 0.000 2.483 308 V HA 0.364 4.492 4.120 0.014 0.000 0.297 308 V C -0.895 174.597 176.094 -1.003 0.000 1.027 308 V CA -1.050 60.716 62.300 -0.890 0.000 0.855 308 V CB 1.477 32.858 31.823 -0.737 0.000 0.995 308 V HN 0.583 nan 8.190 nan 0.000 0.424 309 V N 5.273 124.566 119.914 -1.035 0.000 2.407 309 V HA 0.448 4.576 4.120 0.014 0.000 0.278 309 V C -0.594 174.945 176.094 -0.924 0.000 1.037 309 V CA -0.254 61.570 62.300 -0.792 0.000 0.900 309 V CB 1.152 32.666 31.823 -0.515 0.000 0.983 309 V HN 0.680 nan 8.190 nan 0.000 0.459 310 F N 3.111 122.351 119.950 -1.183 0.000 2.293 310 F HA 0.398 4.932 4.527 0.013 0.000 0.370 310 F C 0.308 175.570 175.800 -0.898 0.000 1.090 310 F CA -0.784 56.263 58.000 -1.589 0.000 1.133 310 F CB 0.844 38.086 39.000 -2.929 0.000 1.360 310 F HN 0.406 nan 8.300 nan 0.000 0.489 311 D N 1.230 121.560 120.400 -0.116 0.000 2.329 311 D HA 0.126 4.774 4.640 0.014 0.000 0.232 311 D C 1.075 177.645 176.300 0.449 0.000 1.088 311 D CA -0.122 53.973 54.000 0.159 0.000 0.835 311 D CB 1.558 42.416 40.800 0.098 0.000 1.078 311 D HN 0.428 nan 8.370 nan 0.000 0.495 312 S N 2.451 118.460 115.700 0.515 0.000 2.474 312 S HA -0.148 4.330 4.470 0.014 0.000 0.235 312 S C 0.737 175.514 174.600 0.295 0.000 0.997 312 S CA 0.047 58.543 58.200 0.493 0.000 0.949 312 S CB -0.053 63.433 63.200 0.477 0.000 0.766 312 S HN 0.461 nan 8.310 nan 0.000 0.517 313 D N 1.029 121.555 120.400 0.210 0.000 2.359 313 D HA 0.491 5.139 4.640 0.014 0.000 0.250 313 D C 0.893 177.247 176.300 0.090 0.000 1.264 313 D CA 0.926 54.995 54.000 0.115 0.000 0.911 313 D CB 0.123 40.963 40.800 0.066 0.000 1.056 313 D HN 0.317 nan 8.370 nan 0.000 0.499 314 G N 4.274 113.126 108.800 0.087 0.000 3.432 314 G HA2 -0.128 3.840 3.960 0.014 0.000 0.188 314 G HA3 -0.128 3.840 3.960 0.014 0.000 0.188 314 G C -1.984 172.957 174.900 0.069 0.000 2.301 314 G CA -0.167 44.973 45.100 0.067 0.000 1.337 314 G HN 0.600 nan 8.290 nan 0.000 0.406 315 P HA 0.533 nan 4.420 nan 0.000 0.275 315 P C -0.792 176.645 177.300 0.229 0.000 1.266 315 P CA 0.135 63.371 63.100 0.228 0.000 0.793 315 P CB 1.073 32.958 31.700 0.308 0.000 1.074 316 Q N -0.773 119.211 119.800 0.307 0.000 2.522 316 Q HA 0.650 4.998 4.340 0.014 0.000 0.285 316 Q C -1.742 174.369 176.000 0.185 0.000 0.982 316 Q CA -1.034 54.909 55.803 0.233 0.000 0.805 316 Q CB 1.065 29.891 28.738 0.148 0.000 1.457 316 Q HN 0.251 nan 8.270 nan 0.000 0.394 317 L N 0.884 122.110 121.223 0.006 0.000 2.329 317 L HA 0.823 5.171 4.340 0.014 0.000 0.279 317 L C 0.015 176.526 176.870 -0.598 0.000 1.014 317 L CA -0.834 53.710 54.840 -0.494 0.000 0.814 317 L CB 2.093 43.685 42.059 -0.779 0.000 1.257 317 L HN 0.892 nan 8.230 nan 0.000 0.424 318 G N 1.942 110.148 108.800 -0.990 0.000 2.416 318 G HA2 0.720 4.688 3.960 0.014 0.000 0.329 318 G HA3 0.720 4.688 3.960 0.014 0.000 0.329 318 G C -1.375 172.757 174.900 -1.280 0.000 1.173 318 G CA -0.224 44.054 45.100 -1.370 0.000 0.929 318 G HN 0.288 nan 8.290 nan 0.000 0.475 319 F N 0.385 119.841 119.950 -0.823 0.000 2.576 319 F HA 0.798 5.332 4.527 0.013 0.000 0.313 319 F C 0.348 175.607 175.800 -0.903 0.000 1.078 319 F CA -0.596 56.988 58.000 -0.693 0.000 0.921 319 F CB 2.857 41.588 39.000 -0.449 0.000 1.232 319 F HN 0.767 nan 8.300 nan 0.000 0.459 320 A N 2.083 124.640 122.820 -0.439 0.000 2.608 320 A HA 0.823 5.151 4.320 0.014 0.000 0.292 320 A C -3.206 174.378 177.584 -0.000 0.000 1.066 320 A CA -1.833 49.970 52.037 -0.390 0.000 0.676 320 A CB 1.599 20.349 19.000 -0.416 0.000 1.277 320 A HN 0.356 nan 8.150 nan 0.000 0.413 321 P HA 0.181 nan 4.420 nan 0.000 0.271 321 P C -0.605 176.759 177.300 0.106 0.000 1.216 321 P CA 0.083 63.260 63.100 0.129 0.000 0.771 321 P CB 0.451 32.226 31.700 0.125 0.000 0.864 322 Q N 1.736 121.580 119.800 0.074 0.000 2.337 322 Q HA 0.425 4.773 4.340 0.014 0.000 0.270 322 Q C -0.306 175.717 176.000 0.038 0.000 1.002 322 Q CA -0.157 55.689 55.803 0.072 0.000 0.888 322 Q CB 0.472 29.241 28.738 0.052 0.000 1.222 322 Q HN 0.537 nan 8.270 nan 0.000 0.400 323 A N 0.000 122.823 122.820 0.004 0.000 2.254 323 A HA 0.000 4.328 4.320 0.014 0.000 0.244 323 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 323 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486