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 1apt_1_E 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 A N 0.429 123.283 122.820 0.058 0.000 2.299 2 A HA 1.025 5.352 4.320 0.011 0.000 0.332 2 A C 0.250 177.905 177.584 0.118 0.000 1.131 2 A CA 0.157 52.237 52.037 0.070 0.000 0.844 2 A CB 1.013 20.052 19.000 0.065 0.000 1.251 2 A HN 2.638 nan 8.150 nan 0.000 0.486 3 S N -0.892 114.882 115.700 0.123 0.000 2.595 3 S HA 0.842 5.318 4.470 0.011 0.000 0.270 3 S C -0.523 174.201 174.600 0.205 0.000 1.145 3 S CA -0.038 58.288 58.200 0.211 0.000 0.825 3 S CB 1.051 64.295 63.200 0.073 0.000 1.107 3 S HN 2.447 nan 8.310 nan 0.000 0.461 4 G N -0.230 108.803 108.800 0.387 0.000 2.547 4 G HA2 0.574 4.541 3.960 0.011 0.000 0.291 4 G HA3 0.574 4.541 3.960 0.011 0.000 0.291 4 G C -2.064 173.164 174.900 0.548 0.000 1.471 4 G CA -0.392 44.912 45.100 0.339 0.000 0.798 4 G HN 1.339 nan 8.290 nan 0.000 0.504 5 V N 0.292 120.452 119.914 0.409 0.000 2.487 5 V HA 0.788 4.915 4.120 0.011 0.000 0.298 5 V C 0.316 176.594 176.094 0.306 0.000 1.028 5 V CA -0.441 62.100 62.300 0.402 0.000 0.860 5 V CB 1.219 33.238 31.823 0.328 0.000 0.991 5 V HN 1.406 nan 8.190 nan 0.000 0.427 6 A N 3.106 126.137 122.820 0.352 0.000 2.330 6 A HA 0.804 5.130 4.320 0.011 0.000 0.327 6 A C 0.051 177.736 177.584 0.168 0.000 1.155 6 A CA -0.497 51.681 52.037 0.234 0.000 0.803 6 A CB 1.152 20.321 19.000 0.282 0.000 1.208 6 A HN 0.698 nan 8.150 nan 0.000 0.477 7 T N 2.787 117.390 114.554 0.082 0.000 2.806 7 T HA 0.425 4.782 4.350 0.011 0.000 0.290 7 T C 0.203 174.911 174.700 0.015 0.000 0.966 7 T CA -0.306 61.824 62.100 0.050 0.000 1.060 7 T CB 0.324 69.211 68.868 0.033 0.000 0.927 7 T HN 0.848 nan 8.240 nan 0.000 0.485 8 N N 0.907 119.626 118.700 0.032 0.000 2.443 8 N HA 0.635 5.382 4.740 0.011 0.000 0.293 8 N C -1.160 174.399 175.510 0.081 0.000 1.159 8 N CA -0.774 52.307 53.050 0.052 0.000 0.904 8 N CB 1.147 39.709 38.487 0.123 0.000 1.214 8 N HN 0.358 nan 8.380 nan 0.000 0.513 9 T N 0.357 114.955 114.554 0.073 0.000 2.928 9 T HA 0.472 4.829 4.350 0.011 0.000 0.296 9 T C -2.926 171.709 174.700 -0.108 0.000 1.000 9 T CA -1.036 61.070 62.100 0.010 0.000 0.989 9 T CB 1.893 70.736 68.868 -0.041 0.000 1.005 9 T HN 0.507 nan 8.240 nan 0.000 0.442 10 P HA 0.254 nan 4.420 nan 0.000 0.274 10 P C 0.262 177.367 177.300 -0.324 0.000 1.231 10 P CA -0.267 62.443 63.100 -0.650 0.000 0.790 10 P CB 0.555 31.858 31.700 -0.661 0.000 0.951 11 T N -1.515 112.857 114.554 -0.304 0.000 2.867 11 T HA 0.558 4.915 4.350 0.011 0.000 0.286 11 T C 0.447 175.058 174.700 -0.148 0.000 1.022 11 T CA -0.759 61.243 62.100 -0.163 0.000 0.933 11 T CB -0.074 68.733 68.868 -0.102 0.000 1.280 11 T HN 0.474 nan 8.240 nan 0.000 0.566 12 A N 0.702 123.464 122.820 -0.097 0.000 2.567 12 A HA 0.237 4.563 4.320 0.011 0.000 0.240 12 A C 0.911 178.438 177.584 -0.096 0.000 1.053 12 A CA 0.490 52.474 52.037 -0.088 0.000 0.755 12 A CB -1.605 17.359 19.000 -0.060 0.000 0.978 12 A HN 1.056 nan 8.150 nan 0.000 0.507 13 N N 0.576 119.193 118.700 -0.138 0.000 2.778 13 N HA -0.200 4.547 4.740 0.011 0.000 0.249 13 N C -0.516 174.904 175.510 -0.149 0.000 1.069 13 N CA 0.913 53.818 53.050 -0.242 0.000 0.831 13 N CB -0.849 37.361 38.487 -0.461 0.000 1.142 13 N HN 0.832 nan 8.380 nan 0.000 0.573 14 D N -1.504 118.841 120.400 -0.091 0.000 2.800 14 D HA -0.192 4.454 4.640 0.011 0.000 0.232 14 D C 0.826 177.179 176.300 0.087 0.000 1.137 14 D CA 1.284 55.230 54.000 -0.090 0.000 0.718 14 D CB -1.277 39.613 40.800 0.150 0.000 1.084 14 D HN 0.714 nan 8.370 nan 0.000 0.432 15 E N 0.513 120.771 120.200 0.096 0.000 2.110 15 E HA -0.155 4.202 4.350 0.011 0.000 0.193 15 E C 0.758 177.443 176.600 0.142 0.000 0.988 15 E CA 1.384 57.910 56.400 0.209 0.000 0.804 15 E CB 0.386 30.178 29.700 0.154 0.000 0.745 15 E HN 0.686 nan 8.360 nan 0.000 0.458 16 E N -2.093 118.122 120.200 0.026 0.000 2.430 16 E HA 0.258 4.615 4.350 0.011 0.000 0.279 16 E C -1.516 175.021 176.600 -0.105 0.000 1.003 16 E CA -0.927 55.530 56.400 0.094 0.000 0.801 16 E CB 0.682 30.443 29.700 0.102 0.000 1.313 16 E HN -0.060 nan 8.360 nan 0.000 0.459 17 Y N 0.514 120.861 120.300 0.078 0.000 2.364 17 Y HA 0.483 5.040 4.550 0.011 0.000 0.340 17 Y C -0.117 175.789 175.900 0.010 0.000 0.975 17 Y CA -0.853 57.276 58.100 0.048 0.000 1.089 17 Y CB 1.732 40.237 38.460 0.076 0.000 1.192 17 Y HN 0.546 nan 8.280 nan 0.000 0.454 18 I N -0.535 120.065 120.570 0.049 0.000 2.646 18 I HA 0.923 5.100 4.170 0.011 0.000 0.299 18 I C -0.698 175.351 176.117 -0.114 0.000 1.036 18 I CA -0.551 60.728 61.300 -0.036 0.000 1.074 18 I CB 2.484 40.460 38.000 -0.041 0.000 1.258 18 I HN 0.423 nan 8.210 nan 0.000 0.430 19 T N 4.460 118.868 114.554 -0.243 0.000 2.971 19 T HA 0.509 4.866 4.350 0.011 0.000 0.304 19 T C -2.869 171.707 174.700 -0.206 0.000 1.038 19 T CA -1.060 60.832 62.100 -0.347 0.000 1.007 19 T CB 1.983 70.265 68.868 -0.976 0.000 1.055 19 T HN 0.500 nan 8.240 nan 0.000 0.451 20 P HA 0.443 nan 4.420 nan 0.000 0.275 20 P C -1.086 176.176 177.300 -0.062 0.000 1.227 20 P CA -0.370 62.684 63.100 -0.077 0.000 0.781 20 P CB 0.801 32.466 31.700 -0.058 0.000 0.906 21 V N 2.975 122.850 119.914 -0.065 0.000 2.686 21 V HA 0.323 4.450 4.120 0.011 0.000 0.306 21 V C 0.026 176.055 176.094 -0.109 0.000 1.065 21 V CA -0.407 61.828 62.300 -0.108 0.000 0.894 21 V CB 2.300 34.039 31.823 -0.141 0.000 1.004 21 V HN 0.468 nan 8.190 nan 0.000 0.424 22 T N 6.057 120.544 114.554 -0.112 0.000 2.767 22 T HA 0.681 5.037 4.350 0.011 0.000 0.284 22 T C -0.295 174.346 174.700 -0.098 0.000 0.973 22 T CA -0.056 61.997 62.100 -0.078 0.000 0.996 22 T CB 0.624 69.464 68.868 -0.047 0.000 0.927 22 T HN 0.417 nan 8.240 nan 0.000 0.456 23 I N 2.204 122.723 120.570 -0.085 0.000 2.410 23 I HA 0.444 4.620 4.170 0.011 0.000 0.286 23 I C 1.053 177.179 176.117 0.016 0.000 1.009 23 I CA -0.708 60.523 61.300 -0.114 0.000 1.111 23 I CB 1.469 39.286 38.000 -0.304 0.000 1.262 23 I HN 0.879 nan 8.210 nan 0.000 0.443 24 G N 4.426 113.248 108.800 0.037 0.000 2.366 24 G HA2 -0.117 3.850 3.960 0.011 0.000 0.299 24 G HA3 -0.117 3.850 3.960 0.011 0.000 0.299 24 G C 1.027 175.973 174.900 0.077 0.000 1.020 24 G CA 0.747 45.908 45.100 0.101 0.000 1.026 24 G HN 1.476 nan 8.290 nan 0.000 0.512 25 G N -2.273 106.553 108.800 0.042 0.000 2.253 25 G HA2 -0.137 3.829 3.960 0.011 0.000 0.251 25 G HA3 -0.137 3.829 3.960 0.011 0.000 0.251 25 G C 0.492 175.410 174.900 0.030 0.000 0.998 25 G CA 0.900 46.019 45.100 0.032 0.000 0.621 25 G HN 1.698 nan 8.290 nan 0.000 0.524 26 T N 2.101 116.683 114.554 0.047 0.000 2.795 26 T HA 0.574 4.930 4.350 0.011 0.000 0.282 26 T C 0.125 174.834 174.700 0.015 0.000 0.980 26 T CA 0.285 62.411 62.100 0.043 0.000 1.012 26 T CB 1.700 70.621 68.868 0.088 0.000 0.936 26 T HN 0.208 nan 8.240 nan 0.000 0.457 27 T N 5.058 119.613 114.554 0.002 0.000 2.771 27 T HA 0.525 4.882 4.350 0.011 0.000 0.291 27 T C -0.120 174.568 174.700 -0.019 0.000 0.954 27 T CA -0.628 61.460 62.100 -0.019 0.000 1.045 27 T CB 0.236 69.090 68.868 -0.023 0.000 0.917 27 T HN 0.285 nan 8.240 nan 0.000 0.484 28 L N 3.071 124.272 121.223 -0.037 0.000 2.341 28 L HA 0.555 4.901 4.340 0.011 0.000 0.267 28 L C -0.094 176.743 176.870 -0.056 0.000 1.009 28 L CA -1.224 53.593 54.840 -0.039 0.000 0.819 28 L CB 1.561 43.596 42.059 -0.041 0.000 1.323 28 L HN 0.480 nan 8.230 nan 0.000 0.425 29 N N 2.911 121.574 118.700 -0.062 0.000 2.462 29 N HA 0.509 5.255 4.740 0.011 0.000 0.242 29 N C -0.758 174.713 175.510 -0.065 0.000 1.010 29 N CA -0.152 52.857 53.050 -0.067 0.000 0.939 29 N CB 1.335 39.779 38.487 -0.072 0.000 1.127 29 N HN 0.400 nan 8.380 nan 0.000 0.509 30 L N 1.069 122.269 121.223 -0.038 0.000 2.334 30 L HA 0.464 4.811 4.340 0.011 0.000 0.270 30 L C 0.750 177.656 176.870 0.060 0.000 1.018 30 L CA -0.921 53.912 54.840 -0.012 0.000 0.811 30 L CB 1.655 43.713 42.059 -0.002 0.000 1.271 30 L HN 0.400 nan 8.230 nan 0.000 0.443 31 N N 0.838 119.570 118.700 0.054 0.000 2.420 31 N HA 0.261 5.008 4.740 0.011 0.000 0.249 31 N C -1.180 174.477 175.510 0.245 0.000 1.033 31 N CA -0.651 52.474 53.050 0.126 0.000 0.944 31 N CB 0.558 39.095 38.487 0.083 0.000 1.113 31 N HN 0.239 nan 8.380 nan 0.000 0.502 32 F N 2.207 122.103 119.950 -0.090 0.000 2.472 32 F HA 0.144 4.679 4.527 0.013 0.000 0.364 32 F C 0.561 176.319 175.800 -0.070 0.000 1.090 32 F CA -0.846 57.025 58.000 -0.215 0.000 1.188 32 F CB 0.616 39.268 39.000 -0.580 0.000 1.105 32 F HN 0.471 nan 8.300 nan 0.000 0.536 33 D N 1.815 122.258 120.400 0.072 0.000 2.462 33 D HA 0.150 4.797 4.640 0.011 0.000 0.245 33 D C 0.831 177.212 176.300 0.135 0.000 1.122 33 D CA -0.357 53.725 54.000 0.136 0.000 0.864 33 D CB 0.943 41.839 40.800 0.160 0.000 1.098 33 D HN 0.517 nan 8.370 nan 0.000 0.541 34 T N 0.026 114.675 114.554 0.157 0.000 3.163 34 T HA 0.100 4.457 4.350 0.011 0.000 0.260 34 T C 1.558 176.524 174.700 0.444 0.000 1.156 34 T CA 0.341 62.572 62.100 0.219 0.000 1.072 34 T CB 0.095 68.993 68.868 0.051 0.000 0.937 34 T HN 0.320 nan 8.240 nan 0.000 0.528 35 G N 0.819 109.861 108.800 0.404 0.000 3.088 35 G HA2 0.409 4.375 3.960 0.011 0.000 0.217 35 G HA3 0.409 4.375 3.960 0.011 0.000 0.217 35 G C 0.356 175.593 174.900 0.561 0.000 1.159 35 G CA 0.135 45.535 45.100 0.500 0.000 0.760 35 G HN 0.771 nan 8.290 nan 0.000 0.550 36 S N -2.271 113.691 115.700 0.437 0.000 2.671 36 S HA 0.692 5.169 4.470 0.011 0.000 0.277 36 S C -0.243 174.515 174.600 0.264 0.000 1.165 36 S CA -0.070 58.365 58.200 0.391 0.000 0.822 36 S CB 1.800 65.289 63.200 0.481 0.000 1.150 36 S HN 0.639 nan 8.310 nan 0.000 0.479 37 A N 0.213 123.155 122.820 0.203 0.000 2.631 37 A HA 0.578 4.905 4.320 0.011 0.000 0.294 37 A C -0.865 176.772 177.584 0.089 0.000 1.156 37 A CA -0.348 51.768 52.037 0.131 0.000 0.963 37 A CB -0.496 18.573 19.000 0.116 0.000 1.202 37 A HN 0.679 nan 8.150 nan 0.000 0.523 38 D N 0.028 120.496 120.400 0.113 0.000 2.217 38 D HA 0.421 5.067 4.640 0.011 0.000 0.243 38 D C -0.712 175.587 176.300 -0.002 0.000 1.054 38 D CA 0.049 54.081 54.000 0.053 0.000 0.838 38 D CB 1.894 42.755 40.800 0.101 0.000 1.162 38 D HN 0.231 nan 8.370 nan 0.000 0.472 39 L N 4.944 126.099 121.223 -0.113 0.000 2.264 39 L HA 0.464 4.811 4.340 0.011 0.000 0.287 39 L C -1.157 175.582 176.870 -0.218 0.000 1.039 39 L CA -0.609 54.116 54.840 -0.192 0.000 0.829 39 L CB 0.140 42.081 42.059 -0.197 0.000 1.211 39 L HN 0.501 nan 8.230 nan 0.000 0.427 40 W N 6.187 127.282 121.300 -0.342 0.000 2.844 40 W HA 0.714 5.380 4.660 0.011 0.000 0.340 40 W C -1.738 174.679 176.519 -0.170 0.000 1.093 40 W CA -0.958 56.120 57.345 -0.446 0.000 1.212 40 W CB 1.109 30.084 29.460 -0.809 0.000 1.422 40 W HN 0.267 nan 8.180 nan 0.000 0.515 41 V N -0.296 119.726 119.914 0.180 0.000 3.078 41 V HA 0.597 4.724 4.120 0.011 0.000 0.311 41 V C -0.919 175.442 176.094 0.445 0.000 1.138 41 V CA -1.250 61.125 62.300 0.125 0.000 1.007 41 V CB 1.896 33.736 31.823 0.028 0.000 1.045 41 V HN 0.485 nan 8.190 nan 0.000 0.432 42 F N 2.536 122.574 119.950 0.147 0.000 2.518 42 F HA 0.635 5.169 4.527 0.012 0.000 0.359 42 F C 1.121 177.039 175.800 0.195 0.000 1.118 42 F CA 1.131 59.240 58.000 0.182 0.000 1.287 42 F CB 1.279 40.290 39.000 0.018 0.000 1.132 42 F HN 1.002 nan 8.300 nan 0.000 0.587 43 S N -0.648 115.229 115.700 0.295 0.000 2.685 43 S HA 0.381 4.858 4.470 0.011 0.000 0.282 43 S C 0.396 175.072 174.600 0.127 0.000 1.159 43 S CA -0.118 58.212 58.200 0.217 0.000 0.833 43 S CB 1.279 64.609 63.200 0.216 0.000 1.151 43 S HN 0.621 nan 8.310 nan 0.000 0.485 44 T N -1.758 112.822 114.554 0.044 0.000 3.160 44 T HA 0.180 4.536 4.350 0.011 0.000 0.257 44 T C 0.748 175.464 174.700 0.027 0.000 1.147 44 T CA 0.675 62.789 62.100 0.024 0.000 1.064 44 T CB -0.620 68.227 68.868 -0.035 0.000 0.949 44 T HN 0.709 nan 8.240 nan 0.000 0.526 45 E N 0.384 120.611 120.200 0.045 0.000 2.442 45 E HA 0.242 4.599 4.350 0.011 0.000 0.195 45 E C 0.358 176.982 176.600 0.039 0.000 1.030 45 E CA -0.115 56.315 56.400 0.051 0.000 0.869 45 E CB 0.102 29.854 29.700 0.088 0.000 0.857 45 E HN 0.542 nan 8.360 nan 0.000 0.505 46 L N 1.880 123.128 121.223 0.043 0.000 2.439 46 L HA 0.224 4.571 4.340 0.011 0.000 0.261 46 L C -2.127 174.766 176.870 0.038 0.000 1.153 46 L CA -2.241 52.613 54.840 0.023 0.000 0.808 46 L CB 0.172 42.247 42.059 0.027 0.000 1.126 46 L HN -0.244 nan 8.230 nan 0.000 0.460 47 P HA -0.046 nan 4.420 nan 0.000 0.265 47 P C -0.041 177.296 177.300 0.062 0.000 1.187 47 P CA 0.125 63.248 63.100 0.039 0.000 0.766 47 P CB 0.752 32.473 31.700 0.035 0.000 0.820 48 A N 3.225 126.080 122.820 0.058 0.000 1.948 48 A HA -0.216 4.111 4.320 0.011 0.000 0.220 48 A C 2.120 179.757 177.584 0.089 0.000 1.177 48 A CA 2.335 54.414 52.037 0.070 0.000 0.636 48 A CB -1.641 17.391 19.000 0.053 0.000 0.815 48 A HN 0.614 nan 8.150 nan 0.000 0.449 49 S N -0.826 114.922 115.700 0.080 0.000 2.474 49 S HA -0.167 4.309 4.470 0.011 0.000 0.235 49 S C 1.647 176.326 174.600 0.132 0.000 0.997 49 S CA 1.301 59.556 58.200 0.092 0.000 0.949 49 S CB -0.345 62.899 63.200 0.073 0.000 0.766 49 S HN 0.720 nan 8.310 nan 0.000 0.517 50 Q N 0.266 120.152 119.800 0.143 0.000 2.408 50 Q HA 0.173 4.520 4.340 0.011 0.000 0.205 50 Q C 1.904 178.087 176.000 0.305 0.000 0.919 50 Q CA 0.309 56.236 55.803 0.206 0.000 0.932 50 Q CB -0.004 28.816 28.738 0.136 0.000 1.058 50 Q HN 0.708 nan 8.270 nan 0.000 0.517 51 Q N 0.019 119.970 119.800 0.252 0.000 2.435 51 Q HA 0.079 4.426 4.340 0.011 0.000 0.207 51 Q C 0.184 176.367 176.000 0.304 0.000 0.956 51 Q CA 0.062 56.043 55.803 0.296 0.000 0.917 51 Q CB 0.411 29.267 28.738 0.197 0.000 0.997 51 Q HN 0.016 nan 8.270 nan 0.000 0.497 52 S N 0.129 115.983 115.700 0.257 0.000 2.515 52 S HA 0.262 4.739 4.470 0.011 0.000 0.285 52 S C 0.928 175.630 174.600 0.170 0.000 1.265 52 S CA 0.701 59.009 58.200 0.180 0.000 1.079 52 S CB 0.554 63.833 63.200 0.131 0.000 0.877 52 S HN 0.648 nan 8.310 nan 0.000 0.493 53 G N 2.865 111.681 108.800 0.027 0.000 2.157 53 G HA2 -0.155 3.811 3.960 0.011 0.000 0.239 53 G HA3 -0.155 3.811 3.960 0.011 0.000 0.239 53 G C -0.085 174.537 174.900 -0.462 0.000 0.982 53 G CA -0.238 44.756 45.100 -0.176 0.000 0.650 53 G HN 0.741 nan 8.290 nan 0.000 0.527 54 H N -0.418 118.608 119.070 -0.074 0.000 2.894 54 H HA 0.606 5.169 4.556 0.012 0.000 0.368 54 H C -0.656 174.629 175.328 -0.071 0.000 1.181 54 H CA -0.187 55.767 56.048 -0.156 0.000 1.146 54 H CB 1.878 31.453 29.762 -0.311 0.000 1.839 54 H HN 0.133 nan 8.280 nan 0.000 0.557 55 S N 1.556 117.284 115.700 0.047 0.000 2.499 55 S HA 0.357 4.834 4.470 0.011 0.000 0.279 55 S C 0.174 174.842 174.600 0.113 0.000 1.219 55 S CA -0.745 57.486 58.200 0.051 0.000 1.062 55 S CB 0.852 64.062 63.200 0.015 0.000 0.978 55 S HN 0.439 nan 8.310 nan 0.000 0.489 56 V N 2.091 122.086 119.914 0.135 0.000 2.864 56 V HA 0.642 4.768 4.120 0.011 0.000 0.314 56 V C -0.975 175.231 176.094 0.186 0.000 1.073 56 V CA -1.117 61.299 62.300 0.193 0.000 0.956 56 V CB 1.326 33.269 31.823 0.199 0.000 1.023 56 V HN 0.845 nan 8.190 nan 0.000 0.435 57 Y N 3.347 123.685 120.300 0.064 0.000 2.308 57 Y HA 0.578 5.134 4.550 0.011 0.000 0.329 57 Y C 0.164 176.050 175.900 -0.024 0.000 1.111 57 Y CA -0.180 57.924 58.100 0.008 0.000 1.179 57 Y CB 1.368 39.831 38.460 0.005 0.000 1.201 57 Y HN 0.925 nan 8.280 nan 0.000 0.483 58 N N 7.957 126.334 118.700 -0.537 0.000 2.621 58 N HA 0.334 5.081 4.740 0.011 0.000 0.237 58 N C -2.404 172.519 175.510 -0.978 0.000 0.997 58 N CA -2.702 50.014 53.050 -0.557 0.000 0.918 58 N CB 1.549 39.881 38.487 -0.259 0.000 1.122 58 N HN 0.369 nan 8.380 nan 0.000 0.510 59 P HA -0.075 nan 4.420 nan 0.000 0.218 59 P C 1.025 177.895 177.300 -0.717 0.000 1.148 59 P CA 1.033 63.327 63.100 -1.343 0.000 0.822 59 P CB 0.381 30.959 31.700 -1.870 0.000 0.784 60 S N -0.581 114.843 115.700 -0.461 0.000 2.399 60 S HA -0.138 4.338 4.470 0.011 0.000 0.231 60 S C 2.005 176.520 174.600 -0.142 0.000 1.022 60 S CA 1.305 59.382 58.200 -0.206 0.000 0.983 60 S CB -0.921 62.195 63.200 -0.140 0.000 0.803 60 S HN 0.170 nan 8.310 nan 0.000 0.480 61 A N 1.080 123.788 122.820 -0.186 0.000 1.858 61 A HA -0.093 4.234 4.320 0.011 0.000 0.216 61 A C 2.252 179.800 177.584 -0.059 0.000 1.190 61 A CA 2.193 54.166 52.037 -0.108 0.000 0.617 61 A CB -0.673 18.259 19.000 -0.113 0.000 0.827 61 A HN 0.620 nan 8.150 nan 0.000 0.443 62 T N -5.068 109.447 114.554 -0.065 0.000 3.080 62 T HA 0.416 4.773 4.350 0.011 0.000 0.280 62 T C 0.812 175.559 174.700 0.079 0.000 0.926 62 T CA 0.599 62.713 62.100 0.023 0.000 0.883 62 T CB -0.227 68.684 68.868 0.071 0.000 1.194 62 T HN 0.607 nan 8.240 nan 0.000 0.541 63 G N 1.360 110.195 108.800 0.059 0.000 2.504 63 G HA2 0.560 4.527 3.960 0.011 0.000 0.288 63 G HA3 0.560 4.527 3.960 0.011 0.000 0.288 63 G C -0.786 174.276 174.900 0.272 0.000 1.182 63 G CA -0.764 44.467 45.100 0.217 0.000 0.894 63 G HN 0.242 nan 8.290 nan 0.000 0.521 64 K N 1.133 121.722 120.400 0.315 0.000 2.339 64 K HA 0.195 4.522 4.320 0.011 0.000 0.264 64 K C -0.248 176.496 176.600 0.241 0.000 0.986 64 K CA -0.417 56.004 56.287 0.223 0.000 0.866 64 K CB 2.483 35.049 32.500 0.109 0.000 1.103 64 K HN 0.736 nan 8.250 nan 0.000 0.441 65 E N 3.605 123.919 120.200 0.190 0.000 2.392 65 E HA 0.062 4.419 4.350 0.011 0.000 0.264 65 E C -0.713 175.745 176.600 -0.236 0.000 1.024 65 E CA -0.281 55.950 56.400 -0.280 0.000 0.903 65 E CB 0.640 30.212 29.700 -0.214 0.000 0.963 65 E HN 0.401 nan 8.360 nan 0.000 0.432 66 L N 4.170 125.190 121.223 -0.339 0.000 2.270 66 L HA 0.154 4.501 4.340 0.011 0.000 0.286 66 L C 0.299 177.119 176.870 -0.083 0.000 1.059 66 L CA -0.450 54.221 54.840 -0.282 0.000 0.839 66 L CB 1.118 42.844 42.059 -0.555 0.000 1.221 66 L HN 0.485 nan 8.230 nan 0.000 0.431 67 S N 2.387 118.082 115.700 -0.008 0.000 2.546 67 S HA 0.237 4.714 4.470 0.011 0.000 0.290 67 S C 1.273 175.984 174.600 0.186 0.000 1.290 67 S CA 0.795 59.028 58.200 0.056 0.000 1.069 67 S CB 0.358 63.583 63.200 0.040 0.000 0.846 67 S HN 1.001 nan 8.310 nan 0.000 0.495 68 G N 3.299 112.164 108.800 0.109 0.000 2.162 68 G HA2 -0.251 3.716 3.960 0.011 0.000 0.260 68 G HA3 -0.251 3.716 3.960 0.011 0.000 0.260 68 G C -0.210 174.699 174.900 0.016 0.000 0.976 68 G CA 0.475 45.607 45.100 0.054 0.000 0.655 68 G HN 0.693 nan 8.290 nan 0.000 0.533 69 Y N 1.180 121.455 120.300 -0.041 0.000 2.334 69 Y HA 0.636 5.193 4.550 0.011 0.000 0.328 69 Y C 1.051 176.958 175.900 0.011 0.000 1.130 69 Y CA 0.051 58.144 58.100 -0.011 0.000 1.163 69 Y CB 1.984 40.438 38.460 -0.011 0.000 1.207 69 Y HN 0.413 nan 8.280 nan 0.000 0.471 70 T N -0.213 114.428 114.554 0.145 0.000 2.812 70 T HA 0.704 5.060 4.350 0.011 0.000 0.294 70 T C -1.402 173.430 174.700 0.220 0.000 1.159 70 T CA -0.943 61.222 62.100 0.108 0.000 1.008 70 T CB 2.055 70.899 68.868 -0.041 0.000 1.289 70 T HN 0.774 nan 8.240 nan 0.000 0.514 71 W N -0.435 120.860 121.300 -0.009 0.000 3.118 71 W HA 0.778 5.444 4.660 0.011 0.000 0.328 71 W C -1.820 174.656 176.519 -0.072 0.000 1.239 71 W CA -1.162 56.170 57.345 -0.022 0.000 1.176 71 W CB 1.003 30.467 29.460 0.006 0.000 1.433 71 W HN 1.006 nan 8.180 nan 0.000 0.562 72 S N 2.439 118.164 115.700 0.041 0.000 2.605 72 S HA 0.594 5.071 4.470 0.011 0.000 0.279 72 S C -1.887 172.709 174.600 -0.007 0.000 1.166 72 S CA -0.484 57.605 58.200 -0.185 0.000 0.975 72 S CB 0.986 64.068 63.200 -0.197 0.000 1.111 72 S HN 0.580 nan 8.310 nan 0.000 0.465 73 I N 3.202 123.744 120.570 -0.047 0.000 2.730 73 I HA 0.718 4.895 4.170 0.011 0.000 0.298 73 I C -0.922 175.057 176.117 -0.230 0.000 1.089 73 I CA -0.191 61.044 61.300 -0.108 0.000 1.041 73 I CB 2.271 40.218 38.000 -0.089 0.000 1.235 73 I HN 0.600 nan 8.210 nan 0.000 0.423 74 S N 4.871 120.411 115.700 -0.268 0.000 2.532 74 S HA 0.592 5.068 4.470 0.011 0.000 0.299 74 S C -1.260 173.197 174.600 -0.239 0.000 1.105 74 S CA -0.340 57.759 58.200 -0.169 0.000 1.018 74 S CB 1.188 64.365 63.200 -0.039 0.000 1.021 74 S HN 0.431 nan 8.310 nan 0.000 0.483 75 Y N 0.237 120.660 120.300 0.205 0.000 2.519 75 Y HA 0.481 5.038 4.550 0.012 0.000 0.324 75 Y C 1.755 177.743 175.900 0.147 0.000 1.214 75 Y CA -0.676 57.552 58.100 0.213 0.000 1.260 75 Y CB 0.611 39.231 38.460 0.267 0.000 1.311 75 Y HN 0.771 nan 8.280 nan 0.000 0.505 76 G N -0.135 108.860 108.800 0.324 0.000 2.448 76 G HA2 -0.246 3.720 3.960 0.011 0.000 0.219 76 G HA3 -0.246 3.720 3.960 0.011 0.000 0.219 76 G C 0.682 175.659 174.900 0.128 0.000 1.127 76 G CA 1.109 46.319 45.100 0.183 0.000 0.766 76 G HN 0.773 nan 8.290 nan 0.000 0.552 77 D N -1.141 119.348 120.400 0.149 0.000 2.328 77 D HA 0.267 4.913 4.640 0.011 0.000 0.226 77 D C 1.655 177.994 176.300 0.066 0.000 1.066 77 D CA 0.415 54.457 54.000 0.071 0.000 0.861 77 D CB -0.432 40.389 40.800 0.035 0.000 0.912 77 D HN 0.407 nan 8.370 nan 0.000 0.521 78 G N 0.040 108.906 108.800 0.109 0.000 2.176 78 G HA2 -0.289 3.678 3.960 0.011 0.000 0.253 78 G HA3 -0.289 3.678 3.960 0.011 0.000 0.253 78 G C 0.447 175.411 174.900 0.107 0.000 0.979 78 G CA 0.396 45.547 45.100 0.085 0.000 0.641 78 G HN 0.812 nan 8.290 nan 0.000 0.530 79 S N -0.244 115.552 115.700 0.159 0.000 2.632 79 S HA 0.853 5.329 4.470 0.011 0.000 0.267 79 S C 0.206 175.056 174.600 0.416 0.000 1.276 79 S CA 0.763 59.071 58.200 0.180 0.000 0.998 79 S CB 2.158 65.272 63.200 -0.143 0.000 0.953 79 S HN 2.037 nan 8.310 nan 0.000 0.547 80 S N -0.611 115.366 115.700 0.462 0.000 2.615 80 S HA 0.881 5.357 4.470 0.011 0.000 0.269 80 S C -0.929 173.760 174.600 0.149 0.000 1.161 80 S CA -0.559 57.804 58.200 0.272 0.000 0.817 80 S CB 0.965 64.201 63.200 0.060 0.000 1.131 80 S HN 2.024 nan 8.310 nan 0.000 0.467 81 A N 0.510 123.227 122.820 -0.170 0.000 2.612 81 A HA 0.967 5.294 4.320 0.011 0.000 0.293 81 A C -0.569 176.531 177.584 -0.806 0.000 1.075 81 A CA -0.205 51.510 52.037 -0.538 0.000 0.680 81 A CB 1.089 19.420 19.000 -1.114 0.000 1.279 81 A HN 2.349 nan 8.150 nan 0.000 0.411 82 S N -0.653 114.360 115.700 -1.144 0.000 2.588 82 S HA 0.975 5.451 4.470 0.011 0.000 0.269 82 S C -0.132 173.507 174.600 -1.602 0.000 1.157 82 S CA 0.135 57.350 58.200 -1.642 0.000 0.824 82 S CB 1.168 63.876 63.200 -0.820 0.000 1.126 82 S HN 2.708 nan 8.310 nan 0.000 0.464 83 G N 1.009 108.768 108.800 -1.734 0.000 2.392 83 G HA2 0.481 4.447 3.960 0.011 0.000 0.260 83 G HA3 0.481 4.447 3.960 0.011 0.000 0.260 83 G C -1.904 172.842 174.900 -0.257 0.000 1.226 83 G CA -0.145 44.580 45.100 -0.625 0.000 0.913 83 G HN 1.231 nan 8.290 nan 0.000 0.483 84 N N -1.411 117.461 118.700 0.288 0.000 2.619 84 N HA 0.757 5.504 4.740 0.011 0.000 0.294 84 N C -0.991 174.769 175.510 0.417 0.000 1.279 84 N CA -0.761 52.463 53.050 0.290 0.000 0.867 84 N CB 1.688 40.238 38.487 0.106 0.000 1.329 84 N HN 0.741 nan 8.380 nan 0.000 0.557 85 V N -0.291 119.655 119.914 0.054 0.000 2.709 85 V HA 0.610 4.737 4.120 0.011 0.000 0.308 85 V C -1.250 174.608 176.094 -0.393 0.000 1.062 85 V CA -0.607 61.698 62.300 0.008 0.000 0.901 85 V CB 0.972 32.836 31.823 0.070 0.000 1.003 85 V HN 0.604 nan 8.190 nan 0.000 0.425 86 F N 0.825 120.838 119.950 0.106 0.000 2.603 86 F HA 0.733 5.267 4.527 0.011 0.000 0.317 86 F C 0.433 176.259 175.800 0.043 0.000 1.066 86 F CA -0.699 57.359 58.000 0.096 0.000 0.941 86 F CB 2.427 41.550 39.000 0.206 0.000 1.291 86 F HN 0.533 nan 8.300 nan 0.000 0.472 87 T N -1.383 113.300 114.554 0.214 0.000 2.859 87 T HA 0.712 5.069 4.350 0.011 0.000 0.281 87 T C -1.183 173.606 174.700 0.149 0.000 1.005 87 T CA -0.462 61.704 62.100 0.110 0.000 1.025 87 T CB 2.156 71.047 68.868 0.037 0.000 0.977 87 T HN 0.556 nan 8.240 nan 0.000 0.458 88 D N 0.241 120.693 120.400 0.087 0.000 2.768 88 D HA 0.392 5.039 4.640 0.011 0.000 0.327 88 D C -1.022 175.298 176.300 0.033 0.000 1.302 88 D CA -0.571 53.479 54.000 0.085 0.000 0.897 88 D CB 2.306 43.167 40.800 0.102 0.000 1.420 88 D HN 0.526 nan 8.370 nan 0.000 0.494 89 S N 0.039 115.756 115.700 0.028 0.000 2.489 89 S HA 0.554 5.031 4.470 0.011 0.000 0.277 89 S C -0.439 174.118 174.600 -0.071 0.000 1.230 89 S CA -0.487 57.696 58.200 -0.028 0.000 1.053 89 S CB 0.842 64.043 63.200 0.002 0.000 0.955 89 S HN 0.224 nan 8.310 nan 0.000 0.488 90 V N 4.114 123.976 119.914 -0.086 0.000 2.487 90 V HA 0.485 4.612 4.120 0.011 0.000 0.298 90 V C -0.159 175.897 176.094 -0.063 0.000 1.028 90 V CA -0.645 61.599 62.300 -0.093 0.000 0.860 90 V CB 2.100 33.877 31.823 -0.078 0.000 0.991 90 V HN 0.849 nan 8.190 nan 0.000 0.427 91 T N 4.260 118.736 114.554 -0.130 0.000 2.792 91 T HA 0.658 5.015 4.350 0.011 0.000 0.280 91 T C -0.604 173.971 174.700 -0.209 0.000 0.990 91 T CA -0.462 61.574 62.100 -0.107 0.000 0.960 91 T CB 1.682 70.513 68.868 -0.062 0.000 0.939 91 T HN 0.341 nan 8.240 nan 0.000 0.439 92 V N 2.347 122.116 119.914 -0.242 0.000 2.482 92 V HA 0.631 4.757 4.120 0.011 0.000 0.295 92 V C 0.913 176.954 176.094 -0.088 0.000 1.026 92 V CA -0.558 61.561 62.300 -0.301 0.000 0.856 92 V CB 1.256 32.593 31.823 -0.809 0.000 1.001 92 V HN 1.206 nan 8.190 nan 0.000 0.424 93 G N 3.642 112.447 108.800 0.008 0.000 2.356 93 G HA2 0.040 4.006 3.960 0.011 0.000 0.296 93 G HA3 0.040 4.006 3.960 0.011 0.000 0.296 93 G C 1.219 176.174 174.900 0.092 0.000 1.022 93 G CA 0.856 46.017 45.100 0.101 0.000 0.961 93 G HN 2.377 nan 8.290 nan 0.000 0.510 94 G N -3.226 105.602 108.800 0.047 0.000 2.184 94 G HA2 -0.069 3.897 3.960 0.011 0.000 0.264 94 G HA3 -0.069 3.897 3.960 0.011 0.000 0.264 94 G C 0.419 175.350 174.900 0.053 0.000 0.975 94 G CA 0.634 45.762 45.100 0.045 0.000 0.642 94 G HN 1.669 nan 8.290 nan 0.000 0.536 95 V N 1.580 121.535 119.914 0.069 0.000 2.370 95 V HA 0.604 4.731 4.120 0.011 0.000 0.279 95 V C 0.463 176.613 176.094 0.092 0.000 1.029 95 V CA 0.064 62.414 62.300 0.083 0.000 0.870 95 V CB 1.635 33.525 31.823 0.111 0.000 0.984 95 V HN 0.272 nan 8.190 nan 0.000 0.451 96 T N 4.628 119.181 114.554 -0.001 0.000 2.771 96 T HA 0.647 5.004 4.350 0.011 0.000 0.281 96 T C 0.071 174.625 174.700 -0.243 0.000 0.982 96 T CA -0.280 61.752 62.100 -0.113 0.000 0.978 96 T CB 1.498 70.218 68.868 -0.246 0.000 0.930 96 T HN 0.841 nan 8.240 nan 0.000 0.447 97 A N 3.477 126.193 122.820 -0.173 0.000 2.260 97 A HA 0.580 4.906 4.320 0.011 0.000 0.314 97 A C -0.549 176.859 177.584 -0.293 0.000 1.257 97 A CA -0.596 51.301 52.037 -0.233 0.000 0.871 97 A CB -0.108 18.790 19.000 -0.170 0.000 1.166 97 A HN 0.960 nan 8.150 nan 0.000 0.522 98 H N 0.749 119.801 119.070 -0.030 0.000 2.502 98 H HA 0.471 5.034 4.556 0.011 0.000 0.327 98 H C 1.265 176.579 175.328 -0.022 0.000 1.099 98 H CA 0.792 56.831 56.048 -0.015 0.000 1.323 98 H CB 1.389 31.142 29.762 -0.016 0.000 1.450 98 H HN 1.186 nan 8.280 nan 0.000 0.502 99 G N 2.368 111.226 108.800 0.096 0.000 2.198 99 G HA2 -0.336 3.631 3.960 0.011 0.000 0.260 99 G HA3 -0.336 3.631 3.960 0.011 0.000 0.260 99 G C 0.252 175.156 174.900 0.007 0.000 1.025 99 G CA 0.307 45.434 45.100 0.046 0.000 0.769 99 G HN 0.674 nan 8.290 nan 0.000 0.507 100 Q N 0.404 120.201 119.800 -0.005 0.000 2.332 100 Q HA 0.645 4.992 4.340 0.011 0.000 0.263 100 Q C 0.558 176.546 176.000 -0.020 0.000 0.979 100 Q CA 0.511 56.302 55.803 -0.021 0.000 0.885 100 Q CB 0.835 29.570 28.738 -0.004 0.000 1.218 100 Q HN 1.223 nan 8.270 nan 0.000 0.405 101 A N 4.044 126.846 122.820 -0.031 0.000 2.454 101 A HA 0.485 4.812 4.320 0.011 0.000 0.260 101 A C -0.834 176.718 177.584 -0.055 0.000 1.106 101 A CA -0.496 51.522 52.037 -0.033 0.000 0.780 101 A CB 0.361 19.335 19.000 -0.043 0.000 1.044 101 A HN 0.563 nan 8.150 nan 0.000 0.498 102 V N 4.386 124.283 119.914 -0.029 0.000 2.378 102 V HA 0.223 4.349 4.120 0.011 0.000 0.288 102 V C -0.092 176.004 176.094 0.004 0.000 1.016 102 V CA -0.410 61.837 62.300 -0.089 0.000 0.840 102 V CB 1.304 33.008 31.823 -0.199 0.000 0.994 102 V HN 0.971 nan 8.190 nan 0.000 0.431 103 Q N 3.509 123.208 119.800 -0.169 0.000 2.389 103 Q HA 0.580 4.927 4.340 0.011 0.000 0.244 103 Q C 0.209 176.258 176.000 0.082 0.000 1.056 103 Q CA -0.224 55.351 55.803 -0.380 0.000 0.908 103 Q CB 1.439 29.369 28.738 -1.346 0.000 1.273 103 Q HN 0.883 nan 8.270 nan 0.000 0.471 104 A N 2.315 125.453 122.820 0.530 0.000 2.354 104 A HA 0.563 4.890 4.320 0.011 0.000 0.281 104 A C 0.137 178.139 177.584 0.696 0.000 1.174 104 A CA -0.433 51.966 52.037 0.603 0.000 0.828 104 A CB 0.393 19.767 19.000 0.623 0.000 1.099 104 A HN 0.768 nan 8.150 nan 0.000 0.516 105 A N 2.390 125.559 122.820 0.582 0.000 2.477 105 A HA 0.386 4.712 4.320 0.011 0.000 0.246 105 A C 0.757 178.402 177.584 0.101 0.000 1.078 105 A CA 0.028 52.267 52.037 0.337 0.000 0.770 105 A CB 0.201 19.272 19.000 0.118 0.000 1.011 105 A HN 0.953 nan 8.150 nan 0.000 0.494 106 Q N -0.095 119.668 119.800 -0.062 0.000 2.431 106 Q HA 0.094 4.440 4.340 0.011 0.000 0.244 106 Q C -0.288 175.626 176.000 -0.142 0.000 0.880 106 Q CA 0.562 56.317 55.803 -0.080 0.000 0.954 106 Q CB 0.422 29.103 28.738 -0.095 0.000 1.105 106 Q HN 0.865 nan 8.270 nan 0.000 0.558 107 Q N 0.832 120.489 119.800 -0.238 0.000 2.359 107 Q HA 0.544 4.891 4.340 0.011 0.000 0.274 107 Q C -0.916 174.913 176.000 -0.284 0.000 1.074 107 Q CA -0.507 55.163 55.803 -0.222 0.000 0.810 107 Q CB 2.945 31.553 28.738 -0.216 0.000 1.342 107 Q HN 0.195 nan 8.270 nan 0.000 0.427 108 I N -1.790 118.670 120.570 -0.184 0.000 2.722 108 I HA 0.590 4.767 4.170 0.011 0.000 0.295 108 I C 0.138 176.292 176.117 0.061 0.000 1.161 108 I CA -0.957 60.275 61.300 -0.112 0.000 1.032 108 I CB 2.209 40.121 38.000 -0.147 0.000 1.244 108 I HN 0.592 nan 8.210 nan 0.000 0.421 109 S N 3.802 119.624 115.700 0.202 0.000 2.624 109 S HA 0.558 5.034 4.470 0.011 0.000 0.263 109 S C 1.390 176.084 174.600 0.156 0.000 1.287 109 S CA 0.008 58.299 58.200 0.152 0.000 0.990 109 S CB 1.594 64.888 63.200 0.156 0.000 0.950 109 S HN 1.056 nan 8.310 nan 0.000 0.561 110 A N 0.886 123.759 122.820 0.088 0.000 1.948 110 A HA -0.194 4.133 4.320 0.011 0.000 0.220 110 A C 2.318 179.944 177.584 0.070 0.000 1.177 110 A CA 2.087 54.171 52.037 0.079 0.000 0.636 110 A CB -1.341 17.686 19.000 0.045 0.000 0.815 110 A HN 0.932 nan 8.150 nan 0.000 0.449 111 Q N -1.530 118.262 119.800 -0.015 0.000 2.096 111 Q HA -0.183 4.163 4.340 0.011 0.000 0.204 111 Q C 1.838 177.795 176.000 -0.071 0.000 0.982 111 Q CA 1.872 57.602 55.803 -0.121 0.000 0.850 111 Q CB -0.325 28.239 28.738 -0.290 0.000 0.901 111 Q HN 0.810 nan 8.270 nan 0.000 0.422 112 F N 0.688 120.775 119.950 0.228 0.000 2.206 112 F HA -0.160 4.374 4.527 0.011 0.000 0.298 112 F C 2.362 178.401 175.800 0.398 0.000 1.090 112 F CA 0.859 59.072 58.000 0.356 0.000 1.323 112 F CB 0.032 39.267 39.000 0.392 0.000 1.028 112 F HN 0.075 nan 8.300 nan 0.000 0.492 113 Q N -0.016 120.040 119.800 0.426 0.000 2.224 113 Q HA -0.216 4.130 4.340 0.011 0.000 0.203 113 Q C 1.873 178.058 176.000 0.308 0.000 0.970 113 Q CA 1.273 57.292 55.803 0.360 0.000 0.865 113 Q CB -0.312 28.562 28.738 0.226 0.000 0.922 113 Q HN 0.553 nan 8.270 nan 0.000 0.445 114 Q N 0.375 120.311 119.800 0.227 0.000 2.331 114 Q HA -0.039 4.308 4.340 0.011 0.000 0.203 114 Q C 0.099 176.199 176.000 0.166 0.000 0.944 114 Q CA 0.324 56.222 55.803 0.159 0.000 0.892 114 Q CB 0.355 29.149 28.738 0.093 0.000 0.983 114 Q HN 0.139 nan 8.270 nan 0.000 0.482 115 D N 0.561 121.095 120.400 0.223 0.000 2.380 115 D HA 0.004 4.650 4.640 0.011 0.000 0.230 115 D C 0.410 176.839 176.300 0.216 0.000 1.154 115 D CA -0.001 54.114 54.000 0.192 0.000 0.859 115 D CB 1.102 42.024 40.800 0.203 0.000 1.045 115 D HN 0.114 nan 8.370 nan 0.000 0.495 116 T N 0.431 115.017 114.554 0.053 0.000 3.144 116 T HA 0.045 4.401 4.350 0.011 0.000 0.249 116 T C 1.097 175.684 174.700 -0.188 0.000 1.089 116 T CA -0.221 61.765 62.100 -0.189 0.000 0.989 116 T CB -0.023 68.693 68.868 -0.254 0.000 0.992 116 T HN 0.187 nan 8.240 nan 0.000 0.540 117 N N 2.572 121.239 118.700 -0.054 0.000 2.409 117 N HA 0.021 4.767 4.740 0.011 0.000 0.179 117 N C 0.414 175.894 175.510 -0.050 0.000 1.032 117 N CA 0.646 53.663 53.050 -0.056 0.000 0.898 117 N CB -0.093 38.382 38.487 -0.021 0.000 0.971 117 N HN 0.803 nan 8.380 nan 0.000 0.441 118 N N -0.835 117.862 118.700 -0.004 0.000 2.509 118 N HA 0.237 4.984 4.740 0.011 0.000 0.280 118 N C -1.097 174.367 175.510 -0.075 0.000 1.306 118 N CA -0.643 52.394 53.050 -0.023 0.000 0.782 118 N CB 1.152 39.647 38.487 0.013 0.000 1.493 118 N HN -0.297 nan 8.380 nan 0.000 0.498 119 D N -1.033 119.290 120.400 -0.129 0.000 2.538 119 D HA 0.363 5.010 4.640 0.011 0.000 0.231 119 D C 0.237 176.480 176.300 -0.095 0.000 1.229 119 D CA 0.152 54.027 54.000 -0.209 0.000 0.828 119 D CB 0.441 41.185 40.800 -0.093 0.000 1.035 119 D HN 0.845 nan 8.370 nan 0.000 0.495 120 G N 0.178 108.810 108.800 -0.281 0.000 2.334 120 G HA2 0.166 4.132 3.960 0.011 0.000 0.315 120 G HA3 0.166 4.132 3.960 0.011 0.000 0.315 120 G C -2.039 172.424 174.900 -0.729 0.000 1.284 120 G CA -1.017 43.498 45.100 -0.975 0.000 0.985 120 G HN 0.039 nan 8.290 nan 0.000 0.504 121 L N -0.486 120.135 121.223 -1.004 0.000 2.354 121 L HA 0.853 5.200 4.340 0.011 0.000 0.264 121 L C -0.347 176.295 176.870 -0.381 0.000 1.008 121 L CA -0.735 53.818 54.840 -0.479 0.000 0.819 121 L CB 2.030 43.909 42.059 -0.300 0.000 1.339 121 L HN 0.756 nan 8.230 nan 0.000 0.420 122 L N 1.519 122.574 121.223 -0.279 0.000 2.316 122 L HA 0.770 5.117 4.340 0.011 0.000 0.280 122 L C 0.101 176.781 176.870 -0.317 0.000 1.006 122 L CA -0.249 54.343 54.840 -0.412 0.000 0.836 122 L CB 1.226 42.806 42.059 -0.798 0.000 1.221 122 L HN 0.674 nan 8.230 nan 0.000 0.418 123 G N 4.644 113.348 108.800 -0.159 0.000 2.390 123 G HA2 0.446 4.413 3.960 0.011 0.000 0.270 123 G HA3 0.446 4.413 3.960 0.011 0.000 0.270 123 G C 0.043 174.890 174.900 -0.089 0.000 1.211 123 G CA -0.425 44.654 45.100 -0.035 0.000 0.842 123 G HN 0.717 nan 8.290 nan 0.000 0.519 124 L N 1.624 122.816 121.223 -0.052 0.000 3.122 124 L HA 0.317 4.664 4.340 0.011 0.000 0.274 124 L C 1.493 178.500 176.870 0.229 0.000 1.222 124 L CA -0.309 54.485 54.840 -0.076 0.000 1.028 124 L CB 0.199 41.969 42.059 -0.482 0.000 1.386 124 L HN 0.613 nan 8.230 nan 0.000 0.578 125 A N -0.162 122.812 122.820 0.257 0.000 2.251 125 A HA 0.520 4.846 4.320 0.011 0.000 0.278 125 A C -0.324 177.285 177.584 0.042 0.000 1.206 125 A CA -0.237 51.972 52.037 0.288 0.000 0.822 125 A CB 0.077 19.290 19.000 0.354 0.000 1.187 125 A HN 0.074 nan 8.150 nan 0.000 0.504 126 F N -0.043 119.927 119.950 0.033 0.000 2.471 126 F HA 0.160 4.694 4.527 0.011 0.000 0.353 126 F C 1.818 177.628 175.800 0.018 0.000 1.113 126 F CA 0.740 58.731 58.000 -0.015 0.000 1.262 126 F CB 0.716 39.619 39.000 -0.161 0.000 1.146 126 F HN 0.470 nan 8.300 nan 0.000 0.578 127 S N 0.321 116.142 115.700 0.202 0.000 2.469 127 S HA -0.190 4.286 4.470 0.011 0.000 0.238 127 S C 2.169 176.820 174.600 0.085 0.000 0.998 127 S CA 1.145 59.415 58.200 0.117 0.000 0.957 127 S CB -0.485 62.770 63.200 0.091 0.000 0.764 127 S HN 0.777 nan 8.310 nan 0.000 0.514 128 S N 2.196 117.947 115.700 0.085 0.000 2.440 128 S HA -0.093 4.384 4.470 0.011 0.000 0.238 128 S C 1.427 176.028 174.600 0.001 0.000 1.010 128 S CA 1.028 59.241 58.200 0.022 0.000 0.972 128 S CB -0.838 62.347 63.200 -0.025 0.000 0.774 128 S HN 0.796 nan 8.310 nan 0.000 0.501 129 I N -1.204 119.372 120.570 0.010 0.000 3.914 129 I HA 0.346 4.522 4.170 0.011 0.000 0.333 129 I C 0.234 176.376 176.117 0.042 0.000 1.449 129 I CA -0.752 60.545 61.300 -0.005 0.000 1.135 129 I CB -0.280 37.672 38.000 -0.079 0.000 1.073 129 I HN 0.067 nan 8.210 nan 0.000 0.401 130 N N 2.683 121.416 118.700 0.056 0.000 2.492 130 N HA -0.054 4.693 4.740 0.011 0.000 0.262 130 N C 1.129 176.683 175.510 0.073 0.000 1.202 130 N CA 1.041 54.132 53.050 0.068 0.000 0.926 130 N CB 1.194 39.717 38.487 0.061 0.000 1.078 130 N HN 0.410 nan 8.380 nan 0.000 0.454 131 T N -0.087 114.526 114.554 0.098 0.000 3.129 131 T HA 0.066 4.422 4.350 0.011 0.000 0.251 131 T C 0.886 175.677 174.700 0.151 0.000 1.117 131 T CA -0.223 61.948 62.100 0.117 0.000 1.034 131 T CB -0.156 68.799 68.868 0.145 0.000 0.968 131 T HN 0.171 nan 8.240 nan 0.000 0.526 132 V N 2.218 122.228 119.914 0.160 0.000 2.673 132 V HA 0.179 4.306 4.120 0.011 0.000 0.303 132 V C 0.136 176.318 176.094 0.146 0.000 1.046 132 V CA 0.257 62.681 62.300 0.206 0.000 1.126 132 V CB 0.590 32.537 31.823 0.206 0.000 0.934 132 V HN 0.585 nan 8.190 nan 0.000 0.487 133 Q N 6.144 126.010 119.800 0.110 0.000 2.423 133 Q HA 0.376 4.723 4.340 0.011 0.000 0.278 133 Q C -1.917 173.902 176.000 -0.302 0.000 1.097 133 Q CA -1.685 54.091 55.803 -0.044 0.000 0.809 133 Q CB 2.698 31.403 28.738 -0.054 0.000 1.391 133 Q HN 0.411 nan 8.270 nan 0.000 0.428 134 P HA -0.102 nan 4.420 nan 0.000 0.236 134 P C -0.570 176.659 177.300 -0.117 0.000 1.177 134 P CA 0.850 63.782 63.100 -0.281 0.000 0.773 134 P CB 0.706 32.214 31.700 -0.321 0.000 0.878 135 Q N 0.429 120.226 119.800 -0.005 0.000 2.325 135 Q HA 0.330 4.677 4.340 0.011 0.000 0.270 135 Q C 0.060 176.172 176.000 0.187 0.000 1.020 135 Q CA -0.623 55.264 55.803 0.140 0.000 0.785 135 Q CB 2.060 30.931 28.738 0.221 0.000 1.259 135 Q HN 0.036 nan 8.270 nan 0.000 0.452 136 S N 2.470 118.234 115.700 0.107 0.000 2.584 136 S HA 0.199 4.676 4.470 0.011 0.000 0.270 136 S C 0.032 174.683 174.600 0.085 0.000 1.346 136 S CA -0.541 57.716 58.200 0.096 0.000 1.018 136 S CB 1.011 64.249 63.200 0.063 0.000 0.899 136 S HN 0.455 nan 8.310 nan 0.000 0.542 137 Q N 0.731 120.571 119.800 0.066 0.000 2.306 137 Q HA 0.498 4.845 4.340 0.011 0.000 0.269 137 Q C -0.108 175.906 176.000 0.023 0.000 1.053 137 Q CA -0.699 55.124 55.803 0.032 0.000 0.879 137 Q CB 1.517 30.262 28.738 0.011 0.000 1.344 137 Q HN 0.938 nan 8.270 nan 0.000 0.464 138 T N -1.997 112.559 114.554 0.004 0.000 2.909 138 T HA 0.412 4.769 4.350 0.011 0.000 0.286 138 T C 0.555 175.254 174.700 -0.002 0.000 1.002 138 T CA -0.648 61.454 62.100 0.003 0.000 1.074 138 T CB 0.779 69.633 68.868 -0.023 0.000 0.984 138 T HN 0.623 nan 8.240 nan 0.000 0.495 139 T N 0.632 115.201 114.554 0.025 0.000 2.748 139 T HA 0.178 4.534 4.350 0.011 0.000 0.304 139 T C 0.901 175.614 174.700 0.023 0.000 1.041 139 T CA -0.659 61.464 62.100 0.038 0.000 1.033 139 T CB 0.103 69.025 68.868 0.090 0.000 0.995 139 T HN 0.558 nan 8.240 nan 0.000 0.536 140 F N 0.963 120.839 119.950 -0.124 0.000 2.091 140 F HA -0.081 4.453 4.527 0.012 0.000 0.299 140 F C 1.861 177.613 175.800 -0.079 0.000 1.103 140 F CA 1.524 59.425 58.000 -0.166 0.000 1.228 140 F CB -0.625 38.194 39.000 -0.301 0.000 0.984 140 F HN 0.707 nan 8.300 nan 0.000 0.477 141 F N 1.064 120.927 119.950 -0.144 0.000 2.102 141 F HA -0.232 4.302 4.527 0.012 0.000 0.298 141 F C 2.243 177.977 175.800 -0.109 0.000 1.105 141 F CA 1.947 59.875 58.000 -0.120 0.000 1.239 141 F CB -0.469 38.580 39.000 0.080 0.000 0.991 141 F HN -0.082 nan 8.300 nan 0.000 0.474 142 D N -0.318 119.970 120.400 -0.188 0.000 2.178 142 D HA -0.133 4.514 4.640 0.011 0.000 0.202 142 D C 2.238 178.374 176.300 -0.273 0.000 0.974 142 D CA 1.702 55.547 54.000 -0.258 0.000 0.841 142 D CB -0.428 40.338 40.800 -0.057 0.000 0.953 142 D HN 0.312 nan 8.370 nan 0.000 0.478 143 T N 0.294 114.685 114.554 -0.271 0.000 2.777 143 T HA -0.096 4.260 4.350 0.011 0.000 0.266 143 T C 2.072 176.582 174.700 -0.316 0.000 1.040 143 T CA 1.430 63.375 62.100 -0.258 0.000 1.141 143 T CB -0.031 68.695 68.868 -0.236 0.000 0.868 143 T HN 0.187 nan 8.240 nan 0.000 0.444 144 V N -0.348 119.284 119.914 -0.470 0.000 3.590 144 V HA 0.334 4.461 4.120 0.011 0.000 0.265 144 V C 2.105 178.015 176.094 -0.307 0.000 1.239 144 V CA 0.516 62.574 62.300 -0.403 0.000 1.117 144 V CB -0.474 31.003 31.823 -0.578 0.000 0.818 144 V HN 0.269 nan 8.190 nan 0.000 0.451 145 K N 2.514 122.660 120.400 -0.424 0.000 2.077 145 K HA -0.286 4.041 4.320 0.011 0.000 0.213 145 K C 2.301 178.799 176.600 -0.170 0.000 1.051 145 K CA 2.611 58.648 56.287 -0.417 0.000 0.929 145 K CB -0.455 31.674 32.500 -0.618 0.000 0.715 145 K HN 0.752 nan 8.250 nan 0.000 0.451 146 S N -0.332 115.281 115.700 -0.145 0.000 2.474 146 S HA -0.104 4.373 4.470 0.011 0.000 0.235 146 S C 1.826 176.402 174.600 -0.039 0.000 0.997 146 S CA 1.325 59.484 58.200 -0.069 0.000 0.949 146 S CB -0.253 62.909 63.200 -0.062 0.000 0.766 146 S HN 0.473 nan 8.310 nan 0.000 0.517 147 S N 0.580 116.250 115.700 -0.050 0.000 2.524 147 S HA 0.350 4.826 4.470 0.011 0.000 0.216 147 S C 0.596 175.208 174.600 0.020 0.000 0.987 147 S CA -0.618 57.572 58.200 -0.016 0.000 0.909 147 S CB -0.602 62.583 63.200 -0.025 0.000 0.781 147 S HN 0.491 nan 8.310 nan 0.000 0.521 148 L N 1.183 122.429 121.223 0.038 0.000 2.464 148 L HA 0.407 4.754 4.340 0.011 0.000 0.264 148 L C 1.895 178.832 176.870 0.111 0.000 1.199 148 L CA -0.172 54.736 54.840 0.113 0.000 0.818 148 L CB 0.277 42.451 42.059 0.192 0.000 1.102 148 L HN 0.251 nan 8.230 nan 0.000 0.473 149 A N 2.050 124.950 122.820 0.135 0.000 1.908 149 A HA -0.109 4.218 4.320 0.011 0.000 0.218 149 A C 0.814 178.476 177.584 0.131 0.000 1.181 149 A CA 1.347 53.455 52.037 0.119 0.000 0.627 149 A CB -0.149 18.928 19.000 0.128 0.000 0.818 149 A HN 0.801 nan 8.150 nan 0.000 0.445 150 Q N -1.135 118.771 119.800 0.177 0.000 2.331 150 Q HA 0.331 4.678 4.340 0.011 0.000 0.272 150 Q C -2.829 173.307 176.000 0.227 0.000 1.062 150 Q CA -2.193 53.714 55.803 0.174 0.000 0.806 150 Q CB 2.762 31.605 28.738 0.176 0.000 1.312 150 Q HN 0.126 nan 8.270 nan 0.000 0.431 151 P HA 0.110 nan 4.420 nan 0.000 0.225 151 P C -1.282 176.330 177.300 0.520 0.000 1.813 151 P CA -0.016 63.259 63.100 0.292 0.000 1.013 151 P CB -0.279 31.518 31.700 0.162 0.000 1.961 152 L N -0.111 121.434 121.223 0.536 0.000 2.568 152 L HA 0.845 5.191 4.340 0.011 0.000 0.257 152 L C -1.033 175.960 176.870 0.205 0.000 1.024 152 L CA -1.531 53.479 54.840 0.284 0.000 0.854 152 L CB 1.280 43.391 42.059 0.086 0.000 1.460 152 L HN -0.022 nan 8.230 nan 0.000 0.409 153 F N -0.915 118.873 119.950 -0.269 0.000 2.613 153 F HA 1.061 5.594 4.527 0.010 0.000 0.314 153 F C -0.521 175.030 175.800 -0.414 0.000 1.075 153 F CA -0.775 56.937 58.000 -0.479 0.000 0.945 153 F CB 1.530 39.985 39.000 -0.909 0.000 1.310 153 F HN 0.888 nan 8.300 nan 0.000 0.467 154 A N 1.448 124.078 122.820 -0.317 0.000 2.498 154 A HA 0.848 5.174 4.320 0.011 0.000 0.298 154 A C -1.945 175.366 177.584 -0.456 0.000 1.075 154 A CA -0.862 50.864 52.037 -0.517 0.000 0.714 154 A CB 1.897 20.500 19.000 -0.662 0.000 1.299 154 A HN 1.565 nan 8.150 nan 0.000 0.407 155 V N 0.338 119.880 119.914 -0.619 0.000 2.808 155 V HA 0.809 4.936 4.120 0.011 0.000 0.308 155 V C -0.736 175.085 176.094 -0.455 0.000 1.099 155 V CA 0.161 62.135 62.300 -0.544 0.000 0.920 155 V CB 1.868 33.395 31.823 -0.493 0.000 1.014 155 V HN 1.966 nan 8.190 nan 0.000 0.425 156 A N 7.546 130.180 122.820 -0.310 0.000 2.360 156 A HA 0.776 5.102 4.320 0.011 0.000 0.309 156 A C -1.010 176.439 177.584 -0.225 0.000 1.311 156 A CA -0.479 51.490 52.037 -0.113 0.000 0.805 156 A CB 0.505 19.563 19.000 0.097 0.000 1.144 156 A HN 0.839 nan 8.150 nan 0.000 0.486 157 L N 2.499 123.561 121.223 -0.267 0.000 2.289 157 L HA 0.484 4.831 4.340 0.011 0.000 0.285 157 L C 0.198 177.013 176.870 -0.092 0.000 1.049 157 L CA -0.334 54.286 54.840 -0.366 0.000 0.804 157 L CB 1.507 43.144 42.059 -0.703 0.000 1.195 157 L HN 0.642 nan 8.230 nan 0.000 0.428 158 K N 0.483 120.936 120.400 0.088 0.000 2.295 158 K HA 0.383 4.710 4.320 0.011 0.000 0.239 158 K C -1.006 175.771 176.600 0.295 0.000 0.991 158 K CA -1.133 55.252 56.287 0.163 0.000 0.845 158 K CB 1.974 34.538 32.500 0.107 0.000 1.197 158 K HN 0.384 nan 8.250 nan 0.000 0.441 159 H N 2.551 121.696 119.070 0.125 0.000 2.782 159 H HA 0.026 4.585 4.556 0.005 0.000 0.285 159 H C -0.433 174.931 175.328 0.060 0.000 1.093 159 H CA 0.514 56.627 56.048 0.107 0.000 1.410 159 H CB 0.251 30.060 29.762 0.078 0.000 1.439 159 H HN 0.376 nan 8.280 nan 0.000 0.469 160 Q N 2.896 122.520 119.800 -0.295 0.000 2.416 160 Q HA -0.277 4.069 4.340 0.011 0.000 0.319 160 Q C -0.840 175.064 176.000 -0.161 0.000 1.318 160 Q CA 1.144 56.764 55.803 -0.306 0.000 0.915 160 Q CB -1.424 27.001 28.738 -0.521 0.000 1.184 160 Q HN 0.860 nan 8.270 nan 0.000 0.444 161 Q N -1.189 118.576 119.800 -0.057 0.000 2.472 161 Q HA 0.500 4.847 4.340 0.011 0.000 0.281 161 Q C -2.702 173.317 176.000 0.031 0.000 0.997 161 Q CA -1.939 53.854 55.803 -0.017 0.000 0.828 161 Q CB 2.063 30.802 28.738 0.001 0.000 1.443 161 Q HN -0.086 nan 8.270 nan 0.000 0.390 162 P HA 0.214 nan 4.420 nan 0.000 0.271 162 P C -0.591 176.735 177.300 0.042 0.000 1.218 162 P CA 0.072 63.192 63.100 0.033 0.000 0.780 162 P CB 0.720 32.429 31.700 0.014 0.000 0.901 163 G N 0.434 109.261 108.800 0.045 0.000 3.211 163 G HA2 0.712 4.679 3.960 0.011 0.000 0.262 163 G HA3 0.712 4.679 3.960 0.011 0.000 0.262 163 G C -1.069 173.813 174.900 -0.031 0.000 1.352 163 G CA -0.693 44.404 45.100 -0.004 0.000 1.004 163 G HN 0.509 nan 8.290 nan 0.000 0.559 164 V N -3.477 116.377 119.914 -0.099 0.000 3.114 164 V HA 0.760 4.887 4.120 0.011 0.000 0.308 164 V C -1.804 174.140 176.094 -0.251 0.000 1.168 164 V CA -1.380 60.883 62.300 -0.062 0.000 1.015 164 V CB 1.680 33.523 31.823 0.033 0.000 1.050 164 V HN 0.660 nan 8.190 nan 0.000 0.433 165 Y N 0.732 121.026 120.300 -0.010 0.000 2.345 165 Y HA 0.583 5.140 4.550 0.011 0.000 0.331 165 Y C -0.150 175.716 175.900 -0.056 0.000 0.959 165 Y CA -0.432 57.619 58.100 -0.082 0.000 1.204 165 Y CB 1.460 39.919 38.460 -0.002 0.000 1.135 165 Y HN 0.681 nan 8.280 nan 0.000 0.477 166 D N 4.186 124.542 120.400 -0.074 0.000 2.280 166 D HA 0.220 4.866 4.640 0.011 0.000 0.243 166 D C -0.928 175.332 176.300 -0.068 0.000 1.129 166 D CA 0.028 53.997 54.000 -0.051 0.000 0.848 166 D CB 0.983 41.526 40.800 -0.429 0.000 1.107 166 D HN 0.281 nan 8.370 nan 0.000 0.471 167 F N 0.175 120.351 119.950 0.377 0.000 2.427 167 F HA 0.397 4.930 4.527 0.011 0.000 0.346 167 F C 1.504 177.582 175.800 0.464 0.000 1.120 167 F CA -0.284 57.959 58.000 0.406 0.000 1.033 167 F CB 2.043 41.282 39.000 0.398 0.000 1.126 167 F HN 0.548 nan 8.300 nan 0.000 0.462 168 G N 2.947 112.078 108.800 0.551 0.000 2.179 168 G HA2 -0.289 3.678 3.960 0.011 0.000 0.260 168 G HA3 -0.289 3.678 3.960 0.011 0.000 0.260 168 G C -0.379 174.813 174.900 0.485 0.000 0.977 168 G CA 0.375 45.756 45.100 0.469 0.000 0.641 168 G HN 0.998 nan 8.290 nan 0.000 0.533 169 F N -1.698 118.365 119.950 0.188 0.000 2.741 169 F HA 0.790 5.324 4.527 0.011 0.000 0.311 169 F C -1.093 174.804 175.800 0.162 0.000 1.149 169 F CA -2.797 55.295 58.000 0.153 0.000 0.930 169 F CB 0.749 39.831 39.000 0.137 0.000 1.312 169 F HN 0.040 nan 8.300 nan 0.000 0.450 170 I N 2.090 122.647 120.570 -0.021 0.000 2.377 170 I HA 0.293 4.469 4.170 0.011 0.000 0.293 170 I C -1.047 175.026 176.117 -0.073 0.000 0.987 170 I CA -0.539 60.727 61.300 -0.056 0.000 1.185 170 I CB 1.542 39.631 38.000 0.148 0.000 1.341 170 I HN 0.578 nan 8.210 nan 0.000 0.455 171 D N 4.141 124.450 120.400 -0.153 0.000 2.443 171 D HA 0.193 4.839 4.640 0.011 0.000 0.221 171 D C 0.655 176.793 176.300 -0.271 0.000 1.097 171 D CA -0.072 53.855 54.000 -0.122 0.000 0.865 171 D CB 1.338 42.069 40.800 -0.116 0.000 1.034 171 D HN 0.369 nan 8.370 nan 0.000 0.511 172 S N 1.434 116.995 115.700 -0.232 0.000 2.474 172 S HA -0.140 4.337 4.470 0.011 0.000 0.235 172 S C 1.842 175.995 174.600 -0.744 0.000 0.997 172 S CA 0.973 58.811 58.200 -0.603 0.000 0.949 172 S CB -0.037 62.966 63.200 -0.328 0.000 0.766 172 S HN 0.647 nan 8.310 nan 0.000 0.517 173 S N 0.893 116.339 115.700 -0.424 0.000 2.561 173 S HA 0.125 4.602 4.470 0.011 0.000 0.225 173 S C 1.362 175.740 174.600 -0.371 0.000 0.977 173 S CA 0.241 58.238 58.200 -0.339 0.000 0.926 173 S CB -0.081 63.011 63.200 -0.179 0.000 0.769 173 S HN 0.206 nan 8.310 nan 0.000 0.533 174 K N 0.822 120.914 120.400 -0.513 0.000 2.444 174 K HA 0.195 4.522 4.320 0.011 0.000 0.193 174 K C -0.160 176.254 176.600 -0.309 0.000 1.024 174 K CA 0.189 56.216 56.287 -0.433 0.000 1.077 174 K CB -0.168 31.957 32.500 -0.625 0.000 0.833 174 K HN 0.821 nan 8.250 nan 0.000 0.517 175 Y N -3.064 117.009 120.300 -0.377 0.000 2.655 175 Y HA 0.487 5.043 4.550 0.010 0.000 0.336 175 Y C -0.499 175.311 175.900 -0.150 0.000 1.154 175 Y CA -1.339 56.623 58.100 -0.230 0.000 1.055 175 Y CB 0.682 39.006 38.460 -0.226 0.000 1.295 175 Y HN -0.324 nan 8.280 nan 0.000 0.465 176 T N 2.033 116.644 114.554 0.095 0.000 2.867 176 T HA 0.604 4.960 4.350 0.011 0.000 0.282 176 T C 0.451 175.232 174.700 0.135 0.000 1.000 176 T CA 0.458 62.580 62.100 0.035 0.000 1.042 176 T CB 0.818 69.710 68.868 0.040 0.000 0.973 176 T HN 1.506 nan 8.240 nan 0.000 0.465 177 G N 3.039 111.878 108.800 0.064 0.000 2.553 177 G HA2 -0.172 3.795 3.960 0.011 0.000 0.242 177 G HA3 -0.172 3.795 3.960 0.011 0.000 0.242 177 G C -0.214 174.793 174.900 0.178 0.000 1.277 177 G CA -0.321 44.833 45.100 0.090 0.000 0.910 177 G HN 0.878 nan 8.290 nan 0.000 0.576 178 S N -0.621 115.149 115.700 0.117 0.000 2.621 178 S HA 0.723 5.200 4.470 0.011 0.000 0.302 178 S C 0.390 174.937 174.600 -0.088 0.000 1.093 178 S CA -0.616 57.647 58.200 0.106 0.000 1.017 178 S CB 1.571 64.801 63.200 0.051 0.000 1.077 178 S HN 0.667 nan 8.310 nan 0.000 0.517 179 L N 1.672 122.772 121.223 -0.205 0.000 2.436 179 L HA 0.376 4.722 4.340 0.011 0.000 0.265 179 L C 0.218 176.839 176.870 -0.414 0.000 1.168 179 L CA -0.077 54.453 54.840 -0.516 0.000 0.815 179 L CB 0.727 42.383 42.059 -0.671 0.000 1.109 179 L HN 0.548 nan 8.230 nan 0.000 0.462 180 T N 1.070 115.287 114.554 -0.561 0.000 2.779 180 T HA 0.480 4.836 4.350 0.011 0.000 0.280 180 T C -0.849 173.633 174.700 -0.362 0.000 0.987 180 T CA -0.376 61.530 62.100 -0.323 0.000 0.966 180 T CB 0.635 69.354 68.868 -0.248 0.000 0.933 180 T HN 0.133 nan 8.240 nan 0.000 0.442 181 Y N 1.022 121.270 120.300 -0.087 0.000 2.419 181 Y HA 0.645 5.202 4.550 0.012 0.000 0.328 181 Y C 0.937 176.839 175.900 0.002 0.000 1.162 181 Y CA -0.558 57.498 58.100 -0.074 0.000 1.174 181 Y CB 2.044 40.456 38.460 -0.080 0.000 1.228 181 Y HN 0.506 nan 8.280 nan 0.000 0.473 182 T N 0.741 115.408 114.554 0.188 0.000 2.903 182 T HA 0.602 4.959 4.350 0.011 0.000 0.299 182 T C -0.192 174.613 174.700 0.175 0.000 1.093 182 T CA -0.628 61.573 62.100 0.169 0.000 1.002 182 T CB 0.851 69.824 68.868 0.176 0.000 1.127 182 T HN 0.905 nan 8.240 nan 0.000 0.488 183 G N 1.527 110.418 108.800 0.153 0.000 2.483 183 G HA2 0.514 4.480 3.960 0.011 0.000 0.248 183 G HA3 0.514 4.480 3.960 0.011 0.000 0.248 183 G C -0.647 174.367 174.900 0.190 0.000 1.248 183 G CA -0.237 44.949 45.100 0.142 0.000 0.838 183 G HN 0.707 nan 8.290 nan 0.000 0.566 184 V N 1.789 121.812 119.914 0.181 0.000 2.483 184 V HA 0.286 4.412 4.120 0.011 0.000 0.295 184 V C -0.620 175.518 176.094 0.075 0.000 1.035 184 V CA -0.682 61.744 62.300 0.211 0.000 0.896 184 V CB 1.907 33.913 31.823 0.306 0.000 0.986 184 V HN 0.797 nan 8.190 nan 0.000 0.447 185 D N 3.377 123.815 120.400 0.063 0.000 2.427 185 D HA 0.197 4.844 4.640 0.011 0.000 0.226 185 D C 0.514 176.736 176.300 -0.128 0.000 1.076 185 D CA -0.504 53.476 54.000 -0.033 0.000 0.849 185 D CB 0.845 41.648 40.800 0.005 0.000 1.052 185 D HN 0.584 nan 8.370 nan 0.000 0.515 186 N N 1.787 120.287 118.700 -0.332 0.000 2.276 186 N HA -0.088 4.659 4.740 0.011 0.000 0.212 186 N C 1.097 176.354 175.510 -0.421 0.000 1.127 186 N CA 0.013 52.692 53.050 -0.618 0.000 0.834 186 N CB -0.004 37.555 38.487 -1.546 0.000 1.014 186 N HN 0.227 nan 8.380 nan 0.000 0.491 187 S N 0.054 115.604 115.700 -0.249 0.000 2.400 187 S HA -0.149 4.328 4.470 0.011 0.000 0.232 187 S C 1.372 175.860 174.600 -0.186 0.000 1.025 187 S CA 0.790 58.877 58.200 -0.188 0.000 0.993 187 S CB -0.235 62.895 63.200 -0.117 0.000 0.808 187 S HN 0.219 nan 8.310 nan 0.000 0.478 188 Q N 0.421 120.101 119.800 -0.200 0.000 2.220 188 Q HA 0.299 4.646 4.340 0.011 0.000 0.205 188 Q C 1.272 176.939 176.000 -0.555 0.000 0.865 188 Q CA 0.545 56.185 55.803 -0.272 0.000 0.960 188 Q CB 0.378 29.023 28.738 -0.154 0.000 1.097 188 Q HN 0.815 nan 8.270 nan 0.000 0.493 189 G N 0.689 109.244 108.800 -0.409 0.000 2.159 189 G HA2 -0.267 3.699 3.960 0.011 0.000 0.256 189 G HA3 -0.267 3.699 3.960 0.011 0.000 0.256 189 G C -0.112 174.691 174.900 -0.161 0.000 0.977 189 G CA 0.064 44.978 45.100 -0.309 0.000 0.652 189 G HN 0.252 nan 8.290 nan 0.000 0.531 190 F N -1.361 118.683 119.950 0.156 0.000 2.457 190 F HA 0.729 5.264 4.527 0.012 0.000 0.330 190 F C 0.422 176.417 175.800 0.326 0.000 1.069 190 F CA -1.931 56.230 58.000 0.269 0.000 1.009 190 F CB 0.565 39.683 39.000 0.196 0.000 1.276 190 F HN 0.004 nan 8.300 nan 0.000 0.492 191 W N 1.442 123.176 121.300 0.723 0.000 1.864 191 W HA 0.418 5.085 4.660 0.012 0.000 0.425 191 W C 0.277 177.119 176.519 0.538 0.000 0.791 191 W CA -0.164 57.564 57.345 0.638 0.000 1.650 191 W CB 0.425 30.251 29.460 0.610 0.000 1.791 191 W HN 0.205 nan 8.180 nan 0.000 0.266 192 S N 3.328 119.352 115.700 0.539 0.000 2.525 192 S HA 0.732 5.209 4.470 0.011 0.000 0.278 192 S C -0.584 174.255 174.600 0.399 0.000 1.234 192 S CA -0.560 57.864 58.200 0.373 0.000 1.058 192 S CB 0.213 63.526 63.200 0.189 0.000 0.983 192 S HN 0.262 nan 8.310 nan 0.000 0.495 193 F N 1.918 121.982 119.950 0.191 0.000 2.664 193 F HA 0.656 5.189 4.527 0.010 0.000 0.317 193 F C -0.810 175.038 175.800 0.081 0.000 1.108 193 F CA -1.358 56.718 58.000 0.126 0.000 0.957 193 F CB 0.801 39.879 39.000 0.131 0.000 1.365 193 F HN 0.459 nan 8.300 nan 0.000 0.475 194 N N 0.194 118.972 118.700 0.130 0.000 2.417 194 N HA 0.650 5.397 4.740 0.011 0.000 0.300 194 N C -1.445 174.055 175.510 -0.016 0.000 1.102 194 N CA -1.117 51.922 53.050 -0.017 0.000 0.886 194 N CB 2.587 41.092 38.487 0.029 0.000 1.203 194 N HN 0.705 nan 8.380 nan 0.000 0.496 195 V N -0.888 118.903 119.914 -0.204 0.000 2.628 195 V HA 0.432 4.559 4.120 0.011 0.000 0.306 195 V C -0.151 175.812 176.094 -0.219 0.000 1.045 195 V CA -0.499 61.648 62.300 -0.255 0.000 0.905 195 V CB 1.967 33.534 31.823 -0.426 0.000 0.997 195 V HN 0.642 nan 8.190 nan 0.000 0.436 196 D N 2.441 122.759 120.400 -0.137 0.000 2.305 196 D HA 0.147 4.794 4.640 0.011 0.000 0.206 196 D C 0.839 177.089 176.300 -0.083 0.000 0.974 196 D CA 1.548 55.496 54.000 -0.085 0.000 0.871 196 D CB 0.865 41.633 40.800 -0.054 0.000 0.947 196 D HN 0.954 nan 8.370 nan 0.000 0.516 197 S N -0.897 114.736 115.700 -0.111 0.000 2.636 197 S HA 0.484 4.961 4.470 0.011 0.000 0.266 197 S C -1.426 173.147 174.600 -0.045 0.000 1.147 197 S CA -1.099 57.056 58.200 -0.076 0.000 0.815 197 S CB 1.377 64.507 63.200 -0.116 0.000 1.119 197 S HN 0.155 nan 8.310 nan 0.000 0.470 198 Y N -1.248 119.006 120.300 -0.077 0.000 2.588 198 Y HA 0.878 5.434 4.550 0.010 0.000 0.343 198 Y C -1.072 174.741 175.900 -0.146 0.000 1.065 198 Y CA -0.917 57.098 58.100 -0.142 0.000 1.038 198 Y CB 1.577 40.063 38.460 0.042 0.000 1.297 198 Y HN 0.703 nan 8.280 nan 0.000 0.467 199 T N 2.551 116.967 114.554 -0.230 0.000 2.890 199 T HA 0.719 5.076 4.350 0.011 0.000 0.295 199 T C -0.910 173.781 174.700 -0.014 0.000 0.993 199 T CA -0.441 61.552 62.100 -0.178 0.000 0.979 199 T CB 1.022 69.794 68.868 -0.160 0.000 0.967 199 T HN 0.943 nan 8.240 nan 0.000 0.441 200 A N 2.897 125.854 122.820 0.229 0.000 2.511 200 A HA 0.762 5.089 4.320 0.011 0.000 0.340 200 A C 1.217 178.926 177.584 0.208 0.000 1.396 200 A CA 0.114 52.421 52.037 0.449 0.000 0.887 200 A CB -0.608 18.783 19.000 0.653 0.000 1.145 200 A HN 1.328 nan 8.150 nan 0.000 0.497 201 G N 1.931 110.818 108.800 0.145 0.000 2.646 201 G HA2 -0.348 3.619 3.960 0.011 0.000 0.324 201 G HA3 -0.348 3.619 3.960 0.011 0.000 0.324 201 G C 1.304 176.199 174.900 -0.009 0.000 1.195 201 G CA 0.858 45.969 45.100 0.018 0.000 0.976 201 G HN 1.215 nan 8.290 nan 0.000 0.546 202 S N 1.800 117.480 115.700 -0.033 0.000 2.593 202 S HA 0.258 4.735 4.470 0.011 0.000 0.217 202 S C 0.741 175.323 174.600 -0.030 0.000 0.966 202 S CA 0.954 59.133 58.200 -0.035 0.000 0.914 202 S CB 0.126 63.301 63.200 -0.042 0.000 0.776 202 S HN 0.564 nan 8.310 nan 0.000 0.523 203 Q N 0.723 120.517 119.800 -0.011 0.000 2.353 203 Q HA 0.555 4.902 4.340 0.011 0.000 0.268 203 Q C -1.038 174.910 176.000 -0.087 0.000 1.045 203 Q CA -0.345 55.447 55.803 -0.018 0.000 0.811 203 Q CB 2.161 30.924 28.738 0.042 0.000 1.305 203 Q HN 0.071 nan 8.270 nan 0.000 0.447 204 S N -0.102 115.488 115.700 -0.183 0.000 2.607 204 S HA 0.933 5.410 4.470 0.011 0.000 0.303 204 S C -0.404 173.868 174.600 -0.548 0.000 1.086 204 S CA -0.631 57.321 58.200 -0.414 0.000 0.995 204 S CB 1.894 64.924 63.200 -0.284 0.000 1.084 204 S HN 0.775 nan 8.310 nan 0.000 0.507 205 G N 0.170 108.380 108.800 -0.983 0.000 2.721 205 G HA2 0.510 4.477 3.960 0.011 0.000 0.296 205 G HA3 0.510 4.477 3.960 0.011 0.000 0.296 205 G C -1.885 172.874 174.900 -0.234 0.000 1.383 205 G CA -0.743 44.055 45.100 -0.504 0.000 0.788 205 G HN 0.574 nan 8.290 nan 0.000 0.500 206 D N -0.301 120.168 120.400 0.114 0.000 2.383 206 D HA 0.428 5.075 4.640 0.011 0.000 0.248 206 D C 0.957 177.452 176.300 0.326 0.000 1.170 206 D CA 0.257 54.350 54.000 0.155 0.000 0.977 206 D CB 1.368 42.248 40.800 0.134 0.000 1.120 206 D HN 0.508 nan 8.370 nan 0.000 0.481 207 G N -0.717 108.178 108.800 0.158 0.000 2.653 207 G HA2 0.477 4.444 3.960 0.011 0.000 0.265 207 G HA3 0.477 4.444 3.960 0.011 0.000 0.265 207 G C -0.598 174.424 174.900 0.203 0.000 1.237 207 G CA -0.165 44.951 45.100 0.026 0.000 0.946 207 G HN 0.521 nan 8.290 nan 0.000 0.522 208 F N -2.658 117.349 119.950 0.094 0.000 3.194 208 F HA 0.666 5.199 4.527 0.010 0.000 0.327 208 F C -0.287 175.539 175.800 0.043 0.000 1.141 208 F CA -0.935 57.105 58.000 0.066 0.000 0.862 208 F CB 0.888 39.918 39.000 0.050 0.000 1.447 208 F HN 0.754 nan 8.300 nan 0.000 0.479 209 S N -0.298 115.609 115.700 0.346 0.000 2.638 209 S HA 1.022 5.498 4.470 0.011 0.000 0.302 209 S C -0.626 174.143 174.600 0.281 0.000 1.096 209 S CA -0.261 58.024 58.200 0.142 0.000 0.953 209 S CB 1.671 64.920 63.200 0.081 0.000 1.107 209 S HN 1.814 nan 8.310 nan 0.000 0.503 210 G N -0.154 108.665 108.800 0.031 0.000 2.608 210 G HA2 0.609 4.575 3.960 0.011 0.000 0.291 210 G HA3 0.609 4.575 3.960 0.011 0.000 0.291 210 G C -1.294 173.650 174.900 0.074 0.000 1.425 210 G CA -0.746 44.481 45.100 0.211 0.000 0.787 210 G HN 1.348 nan 8.290 nan 0.000 0.484 211 I N -1.886 118.884 120.570 0.333 0.000 2.603 211 I HA 0.858 5.035 4.170 0.011 0.000 0.300 211 I C 0.180 176.686 176.117 0.649 0.000 1.017 211 I CA -1.304 60.249 61.300 0.421 0.000 1.098 211 I CB 2.393 40.519 38.000 0.210 0.000 1.279 211 I HN 0.667 nan 8.210 nan 0.000 0.437 212 A N 3.650 126.931 122.820 0.767 0.000 2.310 212 A HA 0.425 4.752 4.320 0.011 0.000 0.300 212 A C -0.794 177.159 177.584 0.615 0.000 1.269 212 A CA -0.136 52.322 52.037 0.701 0.000 0.909 212 A CB -0.030 19.283 19.000 0.521 0.000 1.144 212 A HN 0.746 nan 8.150 nan 0.000 0.540 213 D N 2.517 123.215 120.400 0.498 0.000 2.440 213 D HA 0.260 4.907 4.640 0.011 0.000 0.252 213 D C 1.355 177.849 176.300 0.322 0.000 1.180 213 D CA 0.278 54.510 54.000 0.387 0.000 0.894 213 D CB 1.199 42.182 40.800 0.305 0.000 1.111 213 D HN 0.456 nan 8.370 nan 0.000 0.544 214 T N -0.109 114.621 114.554 0.292 0.000 2.962 214 T HA -0.003 4.354 4.350 0.011 0.000 0.270 214 T C 1.756 176.599 174.700 0.239 0.000 1.088 214 T CA 0.798 63.040 62.100 0.236 0.000 1.127 214 T CB -0.035 68.978 68.868 0.242 0.000 0.883 214 T HN 0.323 nan 8.240 nan 0.000 0.493 215 G N 0.576 109.518 108.800 0.236 0.000 2.920 215 G HA2 0.226 4.193 3.960 0.011 0.000 0.208 215 G HA3 0.226 4.193 3.960 0.011 0.000 0.208 215 G C 0.299 175.308 174.900 0.183 0.000 1.159 215 G CA -0.021 45.205 45.100 0.209 0.000 0.784 215 G HN 0.510 nan 8.290 nan 0.000 0.535 216 T N 0.214 114.879 114.554 0.186 0.000 2.797 216 T HA 0.358 4.715 4.350 0.011 0.000 0.279 216 T C 1.384 176.170 174.700 0.143 0.000 0.991 216 T CA -0.384 61.799 62.100 0.138 0.000 0.979 216 T CB 1.890 70.826 68.868 0.113 0.000 0.943 216 T HN -0.010 nan 8.240 nan 0.000 0.444 217 T N 3.221 117.836 114.554 0.100 0.000 2.708 217 T HA 0.057 4.413 4.350 0.011 0.000 0.266 217 T C 1.023 175.765 174.700 0.071 0.000 1.037 217 T CA 1.098 63.261 62.100 0.106 0.000 1.146 217 T CB -0.117 68.756 68.868 0.008 0.000 0.865 217 T HN 0.337 nan 8.240 nan 0.000 0.435 218 L N 0.096 121.311 121.223 -0.014 0.000 2.492 218 L HA 0.572 4.919 4.340 0.011 0.000 0.263 218 L C -0.447 176.412 176.870 -0.020 0.000 1.062 218 L CA -1.289 53.527 54.840 -0.039 0.000 0.817 218 L CB 0.493 42.471 42.059 -0.135 0.000 1.441 218 L HN 0.079 nan 8.230 nan 0.000 0.493 219 L N 1.834 123.011 121.223 -0.076 0.000 2.264 219 L HA 0.422 4.768 4.340 0.011 0.000 0.287 219 L C -0.856 175.845 176.870 -0.282 0.000 1.039 219 L CA 0.089 54.829 54.840 -0.166 0.000 0.829 219 L CB 0.279 42.227 42.059 -0.186 0.000 1.211 219 L HN 0.277 nan 8.230 nan 0.000 0.427 220 L N 6.718 127.756 121.223 -0.309 0.000 2.272 220 L HA 0.537 4.883 4.340 0.011 0.000 0.289 220 L C -0.439 176.167 176.870 -0.439 0.000 1.032 220 L CA -0.335 54.317 54.840 -0.313 0.000 0.810 220 L CB 1.190 43.106 42.059 -0.239 0.000 1.205 220 L HN 0.569 nan 8.230 nan 0.000 0.422 221 L N 1.193 122.152 121.223 -0.440 0.000 2.257 221 L HA 0.537 4.883 4.340 0.011 0.000 0.257 221 L C -0.461 176.149 176.870 -0.435 0.000 1.033 221 L CA -1.199 53.313 54.840 -0.546 0.000 0.835 221 L CB 1.779 43.463 42.059 -0.625 0.000 1.398 221 L HN 0.428 nan 8.230 nan 0.000 0.429 222 D N 0.438 120.545 120.400 -0.488 0.000 2.423 222 D HA -0.029 4.618 4.640 0.011 0.000 0.238 222 D C 0.382 176.544 176.300 -0.231 0.000 1.142 222 D CA 0.048 53.849 54.000 -0.331 0.000 0.884 222 D CB 0.960 41.571 40.800 -0.315 0.000 1.199 222 D HN 0.437 nan 8.370 nan 0.000 0.438 223 D N 0.318 120.633 120.400 -0.142 0.000 2.158 223 D HA -0.164 4.482 4.640 0.011 0.000 0.197 223 D C 1.975 178.247 176.300 -0.047 0.000 0.995 223 D CA 1.375 55.336 54.000 -0.065 0.000 0.846 223 D CB -0.123 40.657 40.800 -0.034 0.000 0.941 223 D HN 0.408 nan 8.370 nan 0.000 0.456 224 S N 0.017 115.679 115.700 -0.064 0.000 2.368 224 S HA -0.141 4.335 4.470 0.011 0.000 0.225 224 S C 2.286 176.869 174.600 -0.028 0.000 1.030 224 S CA 1.168 59.353 58.200 -0.024 0.000 0.999 224 S CB -0.780 62.415 63.200 -0.010 0.000 0.844 224 S HN 0.133 nan 8.310 nan 0.000 0.459 225 V N 1.865 121.706 119.914 -0.121 0.000 2.358 225 V HA -0.112 4.015 4.120 0.011 0.000 0.246 225 V C 2.668 178.695 176.094 -0.112 0.000 1.047 225 V CA 1.493 63.688 62.300 -0.174 0.000 1.035 225 V CB -0.932 30.613 31.823 -0.463 0.000 0.658 225 V HN 0.439 nan 8.190 nan 0.000 0.452 226 V N 0.032 119.868 119.914 -0.130 0.000 2.295 226 V HA -0.260 3.867 4.120 0.011 0.000 0.246 226 V C 2.600 178.686 176.094 -0.014 0.000 1.049 226 V CA 2.375 64.635 62.300 -0.067 0.000 1.024 226 V CB -0.813 31.011 31.823 0.001 0.000 0.648 226 V HN 0.548 nan 8.190 nan 0.000 0.447 227 S N -0.892 114.813 115.700 0.008 0.000 2.353 227 S HA -0.325 4.152 4.470 0.011 0.000 0.222 227 S C 2.019 176.632 174.600 0.021 0.000 1.035 227 S CA 1.893 60.111 58.200 0.031 0.000 1.025 227 S CB -0.394 62.842 63.200 0.059 0.000 0.902 227 S HN 0.622 nan 8.310 nan 0.000 0.440 228 Q N -0.783 119.040 119.800 0.037 0.000 2.077 228 Q HA -0.216 4.130 4.340 0.011 0.000 0.206 228 Q C 2.001 178.008 176.000 0.012 0.000 0.989 228 Q CA 1.923 57.759 55.803 0.055 0.000 0.853 228 Q CB -0.253 28.566 28.738 0.134 0.000 0.907 228 Q HN 0.671 nan 8.270 nan 0.000 0.418 229 Y N -0.541 119.675 120.300 -0.140 0.000 2.114 229 Y HA -0.269 4.287 4.550 0.009 0.000 0.284 229 Y C 1.567 177.230 175.900 -0.395 0.000 1.143 229 Y CA 1.831 59.757 58.100 -0.290 0.000 1.135 229 Y CB -0.357 37.790 38.460 -0.521 0.000 0.980 229 Y HN 0.156 nan 8.280 nan 0.000 0.499 230 Y N -0.234 119.981 120.300 -0.142 0.000 2.571 230 Y HA -0.130 4.426 4.550 0.009 0.000 0.294 230 Y C 2.716 178.513 175.900 -0.171 0.000 1.141 230 Y CA 0.762 58.718 58.100 -0.239 0.000 1.308 230 Y CB -0.375 37.794 38.460 -0.485 0.000 1.002 230 Y HN 0.250 nan 8.280 nan 0.000 0.551 231 S N -0.246 115.434 115.700 -0.032 0.000 2.474 231 S HA -0.207 4.269 4.470 0.011 0.000 0.235 231 S C 1.346 175.909 174.600 -0.061 0.000 0.997 231 S CA 1.015 59.209 58.200 -0.009 0.000 0.949 231 S CB -0.267 62.933 63.200 -0.001 0.000 0.766 231 S HN 0.573 nan 8.310 nan 0.000 0.517 232 Q N 0.426 120.129 119.800 -0.162 0.000 2.280 232 Q HA 0.316 4.662 4.340 0.011 0.000 0.201 232 Q C -0.803 175.074 176.000 -0.204 0.000 0.890 232 Q CA -0.099 55.589 55.803 -0.191 0.000 0.947 232 Q CB 0.860 29.433 28.738 -0.275 0.000 1.081 232 Q HN 0.383 nan 8.270 nan 0.000 0.502 233 V N 1.190 121.009 119.914 -0.157 0.000 2.313 233 V HA 0.151 4.277 4.120 0.011 0.000 0.278 233 V C 0.051 176.146 176.094 0.002 0.000 1.017 233 V CA -0.630 61.602 62.300 -0.113 0.000 0.823 233 V CB 1.491 33.259 31.823 -0.091 0.000 1.010 233 V HN 0.065 nan 8.190 nan 0.000 0.443 234 S N 4.170 119.864 115.700 -0.010 0.000 2.546 234 S HA 0.375 4.852 4.470 0.011 0.000 0.290 234 S C 1.392 176.040 174.600 0.080 0.000 1.262 234 S CA 0.947 59.165 58.200 0.030 0.000 1.083 234 S CB -0.046 63.163 63.200 0.016 0.000 0.859 234 S HN 1.802 nan 8.310 nan 0.000 0.495 235 G N 3.061 111.916 108.800 0.091 0.000 2.162 235 G HA2 -0.184 3.782 3.960 0.011 0.000 0.260 235 G HA3 -0.184 3.782 3.960 0.011 0.000 0.260 235 G C 0.278 175.275 174.900 0.163 0.000 0.976 235 G CA 0.126 45.293 45.100 0.112 0.000 0.655 235 G HN 1.424 nan 8.290 nan 0.000 0.533 236 A N -0.832 122.119 122.820 0.218 0.000 2.511 236 A HA 0.648 4.974 4.320 0.011 0.000 0.242 236 A C 0.342 178.075 177.584 0.248 0.000 1.069 236 A CA 1.152 53.377 52.037 0.312 0.000 0.763 236 A CB 0.580 19.824 19.000 0.407 0.000 1.001 236 A HN 0.783 nan 8.150 nan 0.000 0.498 237 Q N 0.026 119.930 119.800 0.173 0.000 2.462 237 Q HA 0.329 4.676 4.340 0.011 0.000 0.285 237 Q C -1.085 174.784 176.000 -0.219 0.000 1.035 237 Q CA -0.428 55.387 55.803 0.020 0.000 0.799 237 Q CB 1.681 30.416 28.738 -0.006 0.000 1.452 237 Q HN 0.813 nan 8.270 nan 0.000 0.404 238 Q N 1.106 120.650 119.800 -0.428 0.000 2.314 238 Q HA 0.295 4.641 4.340 0.011 0.000 0.258 238 Q C -0.988 174.838 176.000 -0.290 0.000 0.954 238 Q CA 0.136 55.594 55.803 -0.575 0.000 0.890 238 Q CB 1.016 29.391 28.738 -0.604 0.000 1.210 238 Q HN 0.423 nan 8.270 nan 0.000 0.410 239 D N 0.688 120.938 120.400 -0.250 0.000 2.402 239 D HA 0.072 4.719 4.640 0.011 0.000 0.252 239 D C 0.605 176.820 176.300 -0.142 0.000 1.294 239 D CA -0.356 53.549 54.000 -0.159 0.000 0.948 239 D CB 0.993 41.715 40.800 -0.130 0.000 1.202 239 D HN 0.448 nan 8.370 nan 0.000 0.561 240 S N 3.264 118.891 115.700 -0.122 0.000 2.419 240 S HA -0.169 4.308 4.470 0.011 0.000 0.233 240 S C 1.426 175.979 174.600 -0.078 0.000 1.016 240 S CA 0.592 58.732 58.200 -0.100 0.000 0.974 240 S CB -0.120 63.029 63.200 -0.085 0.000 0.786 240 S HN 0.437 nan 8.310 nan 0.000 0.492 241 N N 2.697 121.355 118.700 -0.071 0.000 2.166 241 N HA 0.034 4.781 4.740 0.011 0.000 0.186 241 N C 1.856 177.333 175.510 -0.054 0.000 1.019 241 N CA 1.588 54.606 53.050 -0.054 0.000 0.856 241 N CB -0.722 37.736 38.487 -0.048 0.000 0.993 241 N HN 0.657 nan 8.380 nan 0.000 0.426 242 A N -0.477 122.302 122.820 -0.069 0.000 2.030 242 A HA 0.390 4.717 4.320 0.011 0.000 0.215 242 A C 1.558 179.098 177.584 -0.073 0.000 1.164 242 A CA 1.312 53.309 52.037 -0.066 0.000 0.697 242 A CB -0.097 18.854 19.000 -0.082 0.000 0.827 242 A HN 0.359 nan 8.150 nan 0.000 0.457 243 G N -3.330 105.415 108.800 -0.091 0.000 2.168 243 G HA2 0.377 4.343 3.960 0.011 0.000 0.197 243 G HA3 0.377 4.343 3.960 0.011 0.000 0.197 243 G C 0.865 175.698 174.900 -0.112 0.000 0.997 243 G CA 0.388 45.432 45.100 -0.093 0.000 0.658 243 G HN 2.055 nan 8.290 nan 0.000 0.513 244 G N -1.441 107.270 108.800 -0.148 0.000 2.404 244 G HA2 0.473 4.440 3.960 0.011 0.000 0.253 244 G HA3 0.473 4.440 3.960 0.011 0.000 0.253 244 G C -0.848 173.884 174.900 -0.280 0.000 1.253 244 G CA -0.270 44.720 45.100 -0.183 0.000 0.917 244 G HN 0.706 nan 8.290 nan 0.000 0.480 245 Y N 0.527 120.662 120.300 -0.274 0.000 2.511 245 Y HA 0.416 4.972 4.550 0.009 0.000 0.332 245 Y C 1.219 176.929 175.900 -0.317 0.000 1.177 245 Y CA 0.738 58.596 58.100 -0.405 0.000 1.422 245 Y CB 1.203 39.021 38.460 -1.071 0.000 1.271 245 Y HN 0.616 nan 8.280 nan 0.000 0.550 246 V N 1.712 121.553 119.914 -0.122 0.000 3.141 246 V HA 0.902 5.029 4.120 0.011 0.000 0.312 246 V C -1.002 175.013 176.094 -0.132 0.000 1.157 246 V CA -1.378 60.740 62.300 -0.303 0.000 1.041 246 V CB 2.245 33.920 31.823 -0.246 0.000 1.071 246 V HN 0.681 nan 8.190 nan 0.000 0.441 247 F N -1.783 118.210 119.950 0.072 0.000 2.807 247 F HA 0.546 5.076 4.527 0.005 0.000 0.316 247 F C -0.668 175.174 175.800 0.071 0.000 1.162 247 F CA -0.988 57.063 58.000 0.085 0.000 0.910 247 F CB 0.962 40.041 39.000 0.133 0.000 1.314 247 F HN 0.714 nan 8.300 nan 0.000 0.454 248 D N 0.907 121.513 120.400 0.344 0.000 2.493 248 D HA 0.033 4.680 4.640 0.011 0.000 0.240 248 D C 0.851 177.347 176.300 0.326 0.000 1.142 248 D CA 0.245 54.380 54.000 0.225 0.000 0.872 248 D CB 1.460 42.360 40.800 0.166 0.000 1.173 248 D HN 0.736 nan 8.370 nan 0.000 0.467 249 c N 2.223 120.937 118.600 0.189 0.000 2.419 249 c HA -0.134 4.443 4.570 0.011 0.000 0.281 249 c C 2.608 176.818 174.090 0.200 0.000 1.336 249 c CA 1.106 57.561 56.329 0.209 0.000 1.770 249 c CB -1.292 41.282 42.510 0.106 0.000 1.929 249 c HN 0.713 nan 8.230 nan 0.000 0.509 250 S N -0.338 115.452 115.700 0.149 0.000 2.603 250 S HA -0.016 4.460 4.470 0.011 0.000 0.220 250 S C 0.518 175.173 174.600 0.091 0.000 0.967 250 S CA 0.240 58.502 58.200 0.104 0.000 0.920 250 S CB -0.732 62.512 63.200 0.073 0.000 0.773 250 S HN 0.573 nan 8.310 nan 0.000 0.529 251 T N 4.214 118.839 114.554 0.120 0.000 2.940 251 T HA 0.121 4.478 4.350 0.011 0.000 0.309 251 T C -0.042 174.646 174.700 -0.020 0.000 1.056 251 T CA -0.123 62.002 62.100 0.041 0.000 1.137 251 T CB 0.110 68.986 68.868 0.013 0.000 0.976 251 T HN 0.290 nan 8.240 nan 0.000 0.547 252 N N 3.204 121.878 118.700 -0.043 0.000 2.402 252 N HA 0.249 4.996 4.740 0.011 0.000 0.252 252 N C -0.450 174.997 175.510 -0.106 0.000 1.118 252 N CA -0.071 52.948 53.050 -0.051 0.000 0.945 252 N CB 0.193 38.657 38.487 -0.037 0.000 1.147 252 N HN 0.483 nan 8.380 nan 0.000 0.495 253 L N 3.674 124.836 121.223 -0.101 0.000 2.357 253 L HA 0.497 4.844 4.340 0.011 0.000 0.273 253 L C -1.776 175.061 176.870 -0.055 0.000 1.080 253 L CA -1.809 52.953 54.840 -0.130 0.000 0.803 253 L CB 0.990 43.005 42.059 -0.074 0.000 1.174 253 L HN 0.223 nan 8.230 nan 0.000 0.443 254 P HA 0.147 nan 4.420 nan 0.000 0.274 254 P C -1.176 176.225 177.300 0.168 0.000 1.237 254 P CA -0.506 62.575 63.100 -0.032 0.000 0.793 254 P CB 0.558 32.157 31.700 -0.168 0.000 0.977 255 D N 0.240 120.725 120.400 0.142 0.000 2.358 255 D HA 0.295 4.942 4.640 0.011 0.000 0.244 255 D C -0.683 175.804 176.300 0.312 0.000 1.163 255 D CA 0.354 54.465 54.000 0.186 0.000 0.945 255 D CB 0.327 41.183 40.800 0.092 0.000 1.152 255 D HN 0.268 nan 8.370 nan 0.000 0.451 256 F N 0.536 120.567 119.950 0.135 0.000 2.539 256 F HA 0.358 4.891 4.527 0.010 0.000 0.318 256 F C -0.608 175.280 175.800 0.147 0.000 1.135 256 F CA -0.408 57.681 58.000 0.148 0.000 0.915 256 F CB 1.294 40.324 39.000 0.051 0.000 1.176 256 F HN 0.265 nan 8.300 nan 0.000 0.440 257 S N 5.293 120.631 115.700 -0.602 0.000 2.595 257 S HA 0.907 5.384 4.470 0.011 0.000 0.281 257 S C -1.269 173.062 174.600 -0.448 0.000 1.117 257 S CA -0.415 57.576 58.200 -0.349 0.000 0.873 257 S CB 1.629 64.710 63.200 -0.198 0.000 1.108 257 S HN 1.176 nan 8.310 nan 0.000 0.477 258 V N -0.996 118.798 119.914 -0.201 0.000 2.962 258 V HA 0.879 5.006 4.120 0.011 0.000 0.313 258 V C -0.199 175.782 176.094 -0.188 0.000 1.099 258 V CA -0.708 61.504 62.300 -0.147 0.000 0.971 258 V CB 1.453 33.264 31.823 -0.020 0.000 1.028 258 V HN 1.018 nan 8.190 nan 0.000 0.430 259 S N 3.108 118.707 115.700 -0.169 0.000 2.422 259 S HA 0.718 5.195 4.470 0.011 0.000 0.308 259 S C -0.595 173.930 174.600 -0.124 0.000 1.097 259 S CA -0.540 57.565 58.200 -0.157 0.000 1.099 259 S CB -0.158 62.966 63.200 -0.127 0.000 0.976 259 S HN 0.645 nan 8.310 nan 0.000 0.471 260 I N 4.334 124.842 120.570 -0.104 0.000 2.390 260 I HA 0.273 4.450 4.170 0.011 0.000 0.283 260 I C 0.455 176.588 176.117 0.028 0.000 1.016 260 I CA -0.473 60.795 61.300 -0.054 0.000 1.151 260 I CB 1.401 39.292 38.000 -0.181 0.000 1.293 260 I HN 0.700 nan 8.210 nan 0.000 0.458 261 S N 4.714 120.433 115.700 0.031 0.000 3.631 261 S HA -0.216 4.260 4.470 0.011 0.000 0.366 261 S C 1.294 175.929 174.600 0.058 0.000 0.993 261 S CA 0.902 59.133 58.200 0.052 0.000 1.167 261 S CB -1.091 62.154 63.200 0.075 0.000 0.909 261 S HN 1.306 nan 8.310 nan 0.000 0.478 262 G N -0.432 108.388 108.800 0.033 0.000 2.234 262 G HA2 -0.365 3.602 3.960 0.011 0.000 0.260 262 G HA3 -0.365 3.602 3.960 0.011 0.000 0.260 262 G C -0.121 174.819 174.900 0.066 0.000 0.987 262 G CA 0.511 45.631 45.100 0.034 0.000 0.625 262 G HN 1.155 nan 8.290 nan 0.000 0.532 263 Y N 1.958 122.221 120.300 -0.062 0.000 2.323 263 Y HA 0.618 5.174 4.550 0.011 0.000 0.331 263 Y C 0.090 175.932 175.900 -0.098 0.000 1.092 263 Y CA -0.173 57.883 58.100 -0.074 0.000 1.150 263 Y CB 1.630 40.040 38.460 -0.083 0.000 1.200 263 Y HN 0.044 nan 8.280 nan 0.000 0.472 264 T N 6.495 120.603 114.554 -0.742 0.000 2.753 264 T HA 0.560 4.917 4.350 0.011 0.000 0.297 264 T C -0.443 173.621 174.700 -1.059 0.000 0.981 264 T CA -0.445 61.255 62.100 -0.666 0.000 0.956 264 T CB 0.288 68.943 68.868 -0.356 0.000 0.936 264 T HN 0.758 nan 8.240 nan 0.000 0.463 265 A N 3.809 126.167 122.820 -0.770 0.000 2.252 265 A HA 0.611 4.938 4.320 0.011 0.000 0.309 265 A C 0.470 177.959 177.584 -0.159 0.000 1.285 265 A CA -0.553 51.209 52.037 -0.458 0.000 0.900 265 A CB 0.213 19.160 19.000 -0.088 0.000 1.157 265 A HN 0.669 nan 8.150 nan 0.000 0.536 266 T N 2.291 116.762 114.554 -0.138 0.000 2.797 266 T HA 0.472 4.829 4.350 0.011 0.000 0.279 266 T C -0.284 174.428 174.700 0.020 0.000 0.991 266 T CA -0.312 61.765 62.100 -0.038 0.000 0.979 266 T CB 1.315 70.146 68.868 -0.061 0.000 0.943 266 T HN 0.368 nan 8.240 nan 0.000 0.444 267 V N 6.558 126.549 119.914 0.129 0.000 2.350 267 V HA 0.326 4.453 4.120 0.011 0.000 0.276 267 V C -2.094 174.071 176.094 0.118 0.000 1.028 267 V CA -2.198 60.181 62.300 0.130 0.000 0.860 267 V CB 0.860 32.838 31.823 0.259 0.000 0.990 267 V HN 0.699 nan 8.190 nan 0.000 0.453 268 P HA 0.106 nan 4.420 nan 0.000 0.268 268 P C 1.186 178.535 177.300 0.082 0.000 1.205 268 P CA 0.141 63.279 63.100 0.064 0.000 0.771 268 P CB 0.916 32.639 31.700 0.040 0.000 0.858 269 G N 2.217 111.068 108.800 0.086 0.000 2.475 269 G HA2 -0.305 3.662 3.960 0.011 0.000 0.220 269 G HA3 -0.305 3.662 3.960 0.011 0.000 0.220 269 G C 1.516 176.458 174.900 0.069 0.000 1.125 269 G CA 1.146 46.303 45.100 0.095 0.000 0.755 269 G HN 0.590 nan 8.290 nan 0.000 0.565 270 S N 0.473 116.201 115.700 0.048 0.000 2.383 270 S HA 0.017 4.494 4.470 0.011 0.000 0.229 270 S C 2.191 176.798 174.600 0.011 0.000 1.030 270 S CA 0.909 59.131 58.200 0.035 0.000 1.002 270 S CB -0.332 62.884 63.200 0.027 0.000 0.829 270 S HN 0.284 nan 8.310 nan 0.000 0.467 271 L N 0.606 121.835 121.223 0.010 0.000 2.395 271 L HA 0.205 4.552 4.340 0.011 0.000 0.218 271 L C 1.943 178.842 176.870 0.048 0.000 1.130 271 L CA 0.671 55.500 54.840 -0.019 0.000 0.826 271 L CB -0.395 41.669 42.059 0.009 0.000 0.941 271 L HN 0.365 nan 8.230 nan 0.000 0.451 272 I N -0.681 119.942 120.570 0.089 0.000 3.111 272 I HA -0.121 4.056 4.170 0.011 0.000 0.272 272 I C 0.984 177.254 176.117 0.254 0.000 1.268 272 I CA 0.231 61.608 61.300 0.128 0.000 1.467 272 I CB -0.269 37.773 38.000 0.069 0.000 1.087 272 I HN 0.198 nan 8.210 nan 0.000 0.467 273 N N 0.949 119.791 118.700 0.236 0.000 2.439 273 N HA -0.082 4.664 4.740 0.011 0.000 0.243 273 N C 0.619 176.268 175.510 0.231 0.000 1.088 273 N CA 0.043 53.303 53.050 0.350 0.000 0.940 273 N CB 0.423 39.072 38.487 0.270 0.000 1.180 273 N HN 0.137 nan 8.380 nan 0.000 0.505 274 Y N 4.346 124.733 120.300 0.146 0.000 2.200 274 Y HA 0.091 4.653 4.550 0.019 0.000 0.290 274 Y C 1.189 177.131 175.900 0.070 0.000 1.137 274 Y CA 1.807 59.956 58.100 0.081 0.000 1.163 274 Y CB -0.182 38.323 38.460 0.074 0.000 0.988 274 Y HN 0.587 nan 8.280 nan 0.000 0.518 275 G N -1.709 107.060 108.800 -0.051 0.000 2.357 275 G HA2 0.080 4.047 3.960 0.011 0.000 0.289 275 G HA3 0.080 4.047 3.960 0.011 0.000 0.289 275 G C -3.014 171.858 174.900 -0.046 0.000 1.302 275 G CA -0.916 44.102 45.100 -0.136 0.000 0.936 275 G HN -0.100 nan 8.290 nan 0.000 0.513 276 P HA 0.145 nan 4.420 nan 0.000 0.262 276 P C 1.156 178.452 177.300 -0.007 0.000 1.182 276 P CA 0.822 63.902 63.100 -0.032 0.000 0.761 276 P CB 0.997 32.679 31.700 -0.030 0.000 0.795 277 S N 2.546 118.226 115.700 -0.034 0.000 2.453 277 S HA 0.055 4.532 4.470 0.011 0.000 0.231 277 S C 1.463 176.057 174.600 -0.009 0.000 1.005 277 S CA 0.574 58.759 58.200 -0.025 0.000 0.949 277 S CB -1.136 62.014 63.200 -0.083 0.000 0.774 277 S HN 0.750 nan 8.310 nan 0.000 0.510 278 G N 1.116 109.906 108.800 -0.016 0.000 2.256 278 G HA2 -0.211 3.756 3.960 0.011 0.000 0.272 278 G HA3 -0.211 3.756 3.960 0.011 0.000 0.272 278 G C -0.114 174.775 174.900 -0.018 0.000 1.076 278 G CA 0.294 45.387 45.100 -0.011 0.000 0.882 278 G HN 0.608 nan 8.290 nan 0.000 0.497 279 D N -1.127 119.257 120.400 -0.027 0.000 2.822 279 D HA 0.505 5.151 4.640 0.011 0.000 0.327 279 D C 1.197 177.480 176.300 -0.030 0.000 1.577 279 D CA 1.533 55.514 54.000 -0.031 0.000 0.785 279 D CB -0.190 40.585 40.800 -0.042 0.000 1.199 279 D HN 1.420 nan 8.370 nan 0.000 0.443 280 G N -0.166 108.620 108.800 -0.024 0.000 2.390 280 G HA2 -0.071 3.895 3.960 0.011 0.000 0.202 280 G HA3 -0.071 3.895 3.960 0.011 0.000 0.202 280 G C -0.574 174.315 174.900 -0.018 0.000 1.210 280 G CA -0.057 45.032 45.100 -0.019 0.000 1.271 280 G HN 0.251 nan 8.290 nan 0.000 0.543 281 S N 1.430 117.120 115.700 -0.016 0.000 2.272 281 S HA 0.630 5.107 4.470 0.011 0.000 0.207 281 S C -0.036 174.556 174.600 -0.013 0.000 1.336 281 S CA 0.513 58.708 58.200 -0.009 0.000 1.259 281 S CB 0.627 63.828 63.200 0.002 0.000 1.130 281 S HN 1.466 nan 8.310 nan 0.000 0.444 282 T N -1.974 112.554 114.554 -0.044 0.000 2.906 282 T HA 0.719 5.076 4.350 0.011 0.000 0.295 282 T C -0.448 174.166 174.700 -0.143 0.000 1.075 282 T CA -0.664 61.380 62.100 -0.093 0.000 1.005 282 T CB 1.355 70.156 68.868 -0.111 0.000 1.136 282 T HN 0.224 nan 8.240 nan 0.000 0.498 283 c N 1.603 120.028 118.600 -0.292 0.000 2.529 283 c HA 0.798 5.375 4.570 0.011 0.000 0.329 283 c C -0.101 173.662 174.090 -0.545 0.000 1.194 283 c CA -0.812 55.333 56.329 -0.306 0.000 1.779 283 c CB 1.077 43.465 42.510 -0.204 0.000 2.322 283 c HN 1.024 nan 8.230 nan 0.000 0.500 284 L N 2.490 123.578 121.223 -0.224 0.000 2.334 284 L HA 0.673 5.020 4.340 0.011 0.000 0.277 284 L C 0.604 177.488 176.870 0.023 0.000 1.075 284 L CA 0.537 55.292 54.840 -0.141 0.000 0.804 284 L CB 0.848 42.941 42.059 0.057 0.000 1.174 284 L HN 0.817 nan 8.230 nan 0.000 0.438 285 G N 2.555 111.446 108.800 0.151 0.000 2.467 285 G HA2 0.379 4.346 3.960 0.011 0.000 0.257 285 G HA3 0.379 4.346 3.960 0.011 0.000 0.257 285 G C 0.739 175.834 174.900 0.325 0.000 1.227 285 G CA -0.079 45.384 45.100 0.605 0.000 0.835 285 G HN 1.011 nan 8.290 nan 0.000 0.556 286 G N 0.450 109.430 108.800 0.300 0.000 2.572 286 G HA2 0.063 4.030 3.960 0.011 0.000 0.216 286 G HA3 0.063 4.030 3.960 0.011 0.000 0.216 286 G C 0.652 175.549 174.900 -0.006 0.000 1.133 286 G CA 0.011 45.187 45.100 0.126 0.000 0.791 286 G HN 0.525 nan 8.290 nan 0.000 0.538 287 I N 1.020 121.580 120.570 -0.017 0.000 2.336 287 I HA 0.357 4.533 4.170 0.011 0.000 0.292 287 I C -0.533 175.615 176.117 0.052 0.000 0.991 287 I CA -0.495 60.700 61.300 -0.175 0.000 1.227 287 I CB 1.573 39.220 38.000 -0.587 0.000 1.366 287 I HN 0.030 nan 8.210 nan 0.000 0.466 288 Q N 3.461 123.230 119.800 -0.051 0.000 2.615 288 Q HA 0.348 4.694 4.340 0.011 0.000 0.298 288 Q C -0.701 175.256 176.000 -0.071 0.000 1.023 288 Q CA -0.797 55.018 55.803 0.020 0.000 0.768 288 Q CB 2.009 30.743 28.738 -0.006 0.000 1.500 288 Q HN 0.596 nan 8.270 nan 0.000 0.441 289 S N 0.955 116.637 115.700 -0.030 0.000 2.572 289 S HA 0.031 4.507 4.470 0.011 0.000 0.279 289 S C 0.709 175.223 174.600 -0.144 0.000 1.341 289 S CA -0.015 58.133 58.200 -0.086 0.000 1.043 289 S CB 0.172 63.349 63.200 -0.039 0.000 0.887 289 S HN 0.648 nan 8.310 nan 0.000 0.516 290 N N 1.821 120.401 118.700 -0.200 0.000 2.268 290 N HA 0.067 4.813 4.740 0.011 0.000 0.204 290 N C 0.099 175.482 175.510 -0.212 0.000 1.124 290 N CA 0.298 53.200 53.050 -0.247 0.000 0.838 290 N CB -0.332 37.941 38.487 -0.356 0.000 0.994 290 N HN 0.555 nan 8.380 nan 0.000 0.489 291 S N -1.334 114.277 115.700 -0.150 0.000 3.476 291 S HA -0.109 4.368 4.470 0.011 0.000 0.309 291 S C 1.077 175.608 174.600 -0.114 0.000 1.222 291 S CA 1.004 59.136 58.200 -0.113 0.000 0.922 291 S CB -1.962 61.181 63.200 -0.095 0.000 1.023 291 S HN 1.278 nan 8.310 nan 0.000 0.591 292 G N 0.592 109.308 108.800 -0.139 0.000 2.143 292 G HA2 -0.364 3.603 3.960 0.011 0.000 0.248 292 G HA3 -0.364 3.603 3.960 0.011 0.000 0.248 292 G C 0.581 175.401 174.900 -0.133 0.000 0.991 292 G CA 0.488 45.517 45.100 -0.118 0.000 0.689 292 G HN 1.395 nan 8.290 nan 0.000 0.522 293 I N -2.507 117.935 120.570 -0.213 0.000 2.916 293 I HA 0.349 4.526 4.170 0.011 0.000 0.267 293 I C 1.903 177.901 176.117 -0.198 0.000 1.263 293 I CA 1.230 62.384 61.300 -0.243 0.000 1.471 293 I CB -0.192 37.554 38.000 -0.423 0.000 1.089 293 I HN 1.270 nan 8.210 nan 0.000 0.468 294 G N 1.590 110.280 108.800 -0.183 0.000 2.176 294 G HA2 -0.258 3.709 3.960 0.011 0.000 0.232 294 G HA3 -0.258 3.709 3.960 0.011 0.000 0.232 294 G C 0.051 175.003 174.900 0.086 0.000 0.986 294 G CA 0.178 45.271 45.100 -0.012 0.000 0.643 294 G HN 0.757 nan 8.290 nan 0.000 0.522 295 F N -0.566 119.347 119.950 -0.062 0.000 2.686 295 F HA 0.860 5.393 4.527 0.011 0.000 0.311 295 F C -0.256 175.456 175.800 -0.145 0.000 1.128 295 F CA -1.072 56.897 58.000 -0.052 0.000 0.946 295 F CB 0.878 39.879 39.000 0.003 0.000 1.336 295 F HN 0.059 nan 8.300 nan 0.000 0.457 296 S N 1.202 116.894 115.700 -0.013 0.000 2.617 296 S HA 0.712 5.188 4.470 0.011 0.000 0.283 296 S C -0.552 173.939 174.600 -0.182 0.000 1.189 296 S CA -0.656 57.360 58.200 -0.306 0.000 1.036 296 S CB 1.279 64.170 63.200 -0.515 0.000 1.014 296 S HN 0.525 nan 8.310 nan 0.000 0.522 297 I N 2.289 122.673 120.570 -0.311 0.000 2.354 297 I HA 0.285 4.461 4.170 0.011 0.000 0.286 297 I C -1.077 174.918 176.117 -0.203 0.000 1.007 297 I CA -0.266 60.969 61.300 -0.108 0.000 1.167 297 I CB 0.624 38.595 38.000 -0.048 0.000 1.320 297 I HN 0.521 nan 8.210 nan 0.000 0.458 298 F N 5.266 125.269 119.950 0.088 0.000 2.567 298 F HA 0.318 4.851 4.527 0.010 0.000 0.352 298 F C 1.366 177.310 175.800 0.240 0.000 1.229 298 F CA -0.202 57.852 58.000 0.089 0.000 1.228 298 F CB 0.211 39.220 39.000 0.015 0.000 1.568 298 F HN 0.498 nan 8.300 nan 0.000 0.634 299 G N 1.108 110.077 108.800 0.281 0.000 2.553 299 G HA2 -0.006 3.961 3.960 0.011 0.000 0.278 299 G HA3 -0.006 3.961 3.960 0.011 0.000 0.278 299 G C 0.717 175.805 174.900 0.313 0.000 1.349 299 G CA -0.447 44.809 45.100 0.261 0.000 1.037 299 G HN 0.387 nan 8.290 nan 0.000 0.508 300 D N -0.566 119.985 120.400 0.252 0.000 2.190 300 D HA -0.151 4.496 4.640 0.011 0.000 0.200 300 D C 2.512 178.956 176.300 0.240 0.000 0.992 300 D CA 0.568 54.708 54.000 0.234 0.000 0.854 300 D CB 0.001 40.995 40.800 0.323 0.000 0.936 300 D HN 0.163 nan 8.370 nan 0.000 0.462 301 I N 0.361 121.076 120.570 0.242 0.000 2.151 301 I HA -0.263 3.914 4.170 0.011 0.000 0.243 301 I C 2.301 178.557 176.117 0.232 0.000 1.080 301 I CA 0.970 62.397 61.300 0.213 0.000 1.339 301 I CB -0.926 37.167 38.000 0.157 0.000 1.039 301 I HN -0.015 nan 8.210 nan 0.000 0.409 302 F N 1.727 121.781 119.950 0.173 0.000 2.113 302 F HA -0.151 4.383 4.527 0.011 0.000 0.297 302 F C 2.382 178.300 175.800 0.197 0.000 1.103 302 F CA 1.478 59.621 58.000 0.238 0.000 1.248 302 F CB -0.374 38.874 39.000 0.413 0.000 0.999 302 F HN -0.110 nan 8.300 nan 0.000 0.475 303 L N 0.265 121.608 121.223 0.201 0.000 2.191 303 L HA -0.220 4.127 4.340 0.011 0.000 0.212 303 L C 2.275 179.103 176.870 -0.070 0.000 1.103 303 L CA 1.329 56.191 54.840 0.036 0.000 0.769 303 L CB -0.767 41.374 42.059 0.137 0.000 0.908 303 L HN 0.091 nan 8.230 nan 0.000 0.438 304 K N -0.044 120.349 120.400 -0.011 0.000 2.360 304 K HA -0.113 4.214 4.320 0.011 0.000 0.201 304 K C 2.147 178.731 176.600 -0.028 0.000 1.046 304 K CA 1.418 57.710 56.287 0.008 0.000 0.945 304 K CB -0.022 32.535 32.500 0.096 0.000 0.750 304 K HN 0.402 nan 8.250 nan 0.000 0.464 305 S N -0.448 115.187 115.700 -0.108 0.000 2.524 305 S HA 0.069 4.545 4.470 0.011 0.000 0.216 305 S C 0.545 175.073 174.600 -0.120 0.000 0.987 305 S CA -0.249 57.882 58.200 -0.114 0.000 0.909 305 S CB 0.307 63.415 63.200 -0.154 0.000 0.781 305 S HN 0.011 nan 8.310 nan 0.000 0.521 306 Q N -0.037 119.669 119.800 -0.156 0.000 2.458 306 Q HA 0.406 4.753 4.340 0.011 0.000 0.282 306 Q C -1.832 174.152 176.000 -0.026 0.000 1.106 306 Q CA -0.732 55.024 55.803 -0.078 0.000 0.814 306 Q CB 1.679 30.352 28.738 -0.108 0.000 1.425 306 Q HN 0.489 nan 8.270 nan 0.000 0.437 307 Y N 0.427 120.631 120.300 -0.160 0.000 2.328 307 Y HA 0.495 5.051 4.550 0.010 0.000 0.337 307 Y C -1.033 174.641 175.900 -0.377 0.000 1.008 307 Y CA -0.589 57.383 58.100 -0.214 0.000 1.129 307 Y CB 1.020 39.398 38.460 -0.137 0.000 1.185 307 Y HN 0.290 nan 8.280 nan 0.000 0.476 308 V N 7.214 126.677 119.914 -0.752 0.000 2.495 308 V HA 0.405 4.531 4.120 0.011 0.000 0.298 308 V C -0.761 174.698 176.094 -1.059 0.000 1.031 308 V CA -0.984 60.758 62.300 -0.931 0.000 0.871 308 V CB 1.498 32.850 31.823 -0.785 0.000 0.988 308 V HN 0.590 nan 8.190 nan 0.000 0.432 309 V N 5.024 124.273 119.914 -1.108 0.000 2.398 309 V HA 0.471 4.597 4.120 0.011 0.000 0.286 309 V C -0.686 174.788 176.094 -1.033 0.000 1.026 309 V CA -0.357 61.426 62.300 -0.862 0.000 0.868 309 V CB 1.313 32.798 31.823 -0.563 0.000 0.982 309 V HN 0.681 nan 8.190 nan 0.000 0.443 310 F N 3.060 122.316 119.950 -1.157 0.000 2.313 310 F HA 0.421 4.954 4.527 0.010 0.000 0.369 310 F C 0.289 175.542 175.800 -0.913 0.000 1.109 310 F CA -0.654 56.414 58.000 -1.553 0.000 1.132 310 F CB 0.935 38.224 39.000 -2.851 0.000 1.291 310 F HN 0.402 nan 8.300 nan 0.000 0.496 311 D N 1.289 121.597 120.400 -0.152 0.000 2.303 311 D HA 0.131 4.778 4.640 0.011 0.000 0.236 311 D C 1.026 177.597 176.300 0.450 0.000 1.068 311 D CA -0.165 53.924 54.000 0.149 0.000 0.830 311 D CB 1.622 42.480 40.800 0.098 0.000 1.109 311 D HN 0.433 nan 8.370 nan 0.000 0.496 312 S N 2.400 118.411 115.700 0.518 0.000 2.474 312 S HA -0.084 4.392 4.470 0.011 0.000 0.235 312 S C 0.457 175.246 174.600 0.315 0.000 0.997 312 S CA 0.180 58.704 58.200 0.539 0.000 0.949 312 S CB 0.027 63.572 63.200 0.574 0.000 0.766 312 S HN 0.369 nan 8.310 nan 0.000 0.517 313 D N 1.603 122.134 120.400 0.218 0.000 2.336 313 D HA 0.533 5.180 4.640 0.011 0.000 0.249 313 D C 1.046 177.404 176.300 0.096 0.000 1.213 313 D CA 1.028 55.100 54.000 0.119 0.000 0.870 313 D CB 0.861 41.700 40.800 0.066 0.000 1.076 313 D HN 0.434 nan 8.370 nan 0.000 0.483 314 G N 3.940 112.790 108.800 0.083 0.000 2.906 314 G HA2 -0.148 3.819 3.960 0.011 0.000 0.196 314 G HA3 -0.148 3.819 3.960 0.011 0.000 0.196 314 G C -2.033 172.901 174.900 0.057 0.000 2.215 314 G CA -0.520 44.617 45.100 0.062 0.000 1.518 314 G HN 0.531 nan 8.290 nan 0.000 0.495 315 P HA 0.521 nan 4.420 nan 0.000 0.274 315 P C -0.761 176.673 177.300 0.223 0.000 1.256 315 P CA 0.175 63.403 63.100 0.213 0.000 0.795 315 P CB 1.234 33.094 31.700 0.268 0.000 1.038 316 Q N -0.385 119.597 119.800 0.303 0.000 2.534 316 Q HA 0.692 5.038 4.340 0.011 0.000 0.290 316 Q C -1.728 174.388 176.000 0.193 0.000 0.991 316 Q CA -1.103 54.845 55.803 0.240 0.000 0.783 316 Q CB 1.334 30.169 28.738 0.161 0.000 1.470 316 Q HN 0.290 nan 8.270 nan 0.000 0.406 317 L N 0.710 121.947 121.223 0.023 0.000 2.365 317 L HA 0.814 5.161 4.340 0.011 0.000 0.273 317 L C -0.191 176.299 176.870 -0.633 0.000 1.000 317 L CA -0.838 53.722 54.840 -0.467 0.000 0.819 317 L CB 2.256 43.912 42.059 -0.672 0.000 1.284 317 L HN 0.900 nan 8.230 nan 0.000 0.418 318 G N 1.912 110.085 108.800 -1.045 0.000 2.416 318 G HA2 0.734 4.701 3.960 0.011 0.000 0.329 318 G HA3 0.734 4.701 3.960 0.011 0.000 0.329 318 G C -1.427 172.645 174.900 -1.380 0.000 1.173 318 G CA -0.248 44.009 45.100 -1.406 0.000 0.929 318 G HN 0.281 nan 8.290 nan 0.000 0.475 319 F N 0.385 119.831 119.950 -0.839 0.000 2.565 319 F HA 0.792 5.325 4.527 0.010 0.000 0.313 319 F C 0.356 175.630 175.800 -0.877 0.000 1.091 319 F CA -0.634 56.936 58.000 -0.717 0.000 0.915 319 F CB 2.876 41.563 39.000 -0.523 0.000 1.208 319 F HN 0.751 nan 8.300 nan 0.000 0.453 320 A N 2.375 124.947 122.820 -0.412 0.000 2.604 320 A HA 0.822 5.148 4.320 0.011 0.000 0.295 320 A C -3.202 174.378 177.584 -0.007 0.000 1.067 320 A CA -1.854 49.982 52.037 -0.336 0.000 0.683 320 A CB 1.689 20.425 19.000 -0.440 0.000 1.281 320 A HN 0.357 nan 8.150 nan 0.000 0.407 321 P HA 0.202 nan 4.420 nan 0.000 0.271 321 P C -0.584 176.777 177.300 0.102 0.000 1.216 321 P CA 0.103 63.273 63.100 0.117 0.000 0.771 321 P CB 0.414 32.186 31.700 0.120 0.000 0.864 322 Q N 1.314 121.157 119.800 0.071 0.000 2.364 322 Q HA 0.345 4.692 4.340 0.011 0.000 0.267 322 Q C 0.438 176.459 176.000 0.035 0.000 0.999 322 Q CA -0.169 55.674 55.803 0.066 0.000 0.886 322 Q CB 0.642 29.407 28.738 0.045 0.000 1.243 322 Q HN 0.518 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.821 122.820 0.002 0.000 2.254 323 A HA 0.000 4.327 4.320 0.011 0.000 0.244 323 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 323 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486