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 1yaa_1_C DATA FIRST_RESID 2 DATA SEQUENCE SATLFNNIEL LPPDALFGIK QRYGQDQRAT KVDLGIGAYR DDNGKPWVLP DATA SEQUENCE SVKAAEKLIH NDSSYNHEYL GITGLPSLTS NAAKIIFGTQ SDALQEDRVI DATA SEQUENCE SVQSLSGTGA LHISAKFFSK FFXXXXXPDK LVYLSKPTWA NHMAIFENQG DATA SEQUENCE LKTATXYPYW ANETKSLDLN GFLNAIQKAP EGSIFVLHSC AHNPTGLDPT DATA SEQUENCE SEQWVQIVDA IASKNHIALF DTAYQGFATG DLDKDAYAVR EKLSTVSPVF DATA SEQUENCE VCQSFAKNAG MYGERVGALT KQAQNKTIKP AVTSQLAKII RSEVSNPPAY DATA SEQUENCE GAKIVAKLLE TPELTEQWHK DMVTMSSRIT KMRHALRDHL VKLGTPGNWD DATA SEQUENCE HIVNQCGMFS FTGLTPQMVK RLEETHAVYL VASGRASIAG LNQGNVEYVA DATA SEQUENCE KAIDEVVRFY A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.519 174.600 -0.136 0.000 1.055 2 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 3 A N 1.184 123.944 122.820 -0.100 0.000 2.218 3 A HA 0.342 4.663 4.320 0.001 0.000 0.209 3 A C 1.330 178.856 177.584 -0.096 0.000 1.168 3 A CA 1.321 53.303 52.037 -0.092 0.000 0.804 3 A CB -0.375 18.591 19.000 -0.056 0.000 0.834 3 A HN 0.852 nan 8.150 nan 0.000 0.482 4 T N -3.664 110.829 114.554 -0.101 0.000 3.442 4 T HA 0.298 4.648 4.350 0.001 0.000 0.295 4 T C 0.869 175.510 174.700 -0.099 0.000 1.007 4 T CA -0.150 61.904 62.100 -0.076 0.000 0.962 4 T CB -0.120 68.725 68.868 -0.039 0.000 1.187 4 T HN -0.005 nan 8.240 nan 0.000 0.490 5 L N 0.439 121.531 121.223 -0.219 0.000 2.046 5 L HA 0.241 4.581 4.340 0.001 0.000 0.208 5 L C 1.100 177.902 176.870 -0.113 0.000 1.077 5 L CA 1.830 56.509 54.840 -0.269 0.000 0.747 5 L CB -0.544 41.191 42.059 -0.540 0.000 0.896 5 L HN 0.392 nan 8.230 nan 0.000 0.432 6 F N -1.197 118.751 119.950 -0.004 0.000 2.727 6 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 6 F C 1.737 177.534 175.800 -0.004 0.000 1.097 6 F CA -0.354 57.643 58.000 -0.005 0.000 1.330 6 F CB -1.330 37.667 39.000 -0.005 0.000 1.084 6 F HN 0.126 nan 8.300 nan 0.000 0.578 7 N N 0.507 119.289 118.700 0.137 0.000 2.430 7 N HA -0.148 4.592 4.740 0.001 0.000 0.186 7 N C 1.227 176.777 175.510 0.067 0.000 1.032 7 N CA 0.919 54.018 53.050 0.082 0.000 0.893 7 N CB -0.298 38.212 38.487 0.039 0.000 0.957 7 N HN 0.314 nan 8.380 nan 0.000 0.442 8 N N -0.120 118.624 118.700 0.075 0.000 2.322 8 N HA 0.050 4.790 4.740 0.001 0.000 0.181 8 N C -0.169 175.370 175.510 0.047 0.000 1.088 8 N CA -0.079 53.002 53.050 0.051 0.000 0.885 8 N CB 0.935 39.447 38.487 0.041 0.000 1.013 8 N HN 0.114 nan 8.380 nan 0.000 0.472 9 I N 2.860 123.469 120.570 0.065 0.000 2.821 9 I HA -0.064 4.106 4.170 0.001 0.000 0.294 9 I C 0.668 176.790 176.117 0.008 0.000 1.210 9 I CA 0.435 61.753 61.300 0.030 0.000 1.430 9 I CB -0.478 37.524 38.000 0.003 0.000 1.356 9 I HN -0.041 nan 8.210 nan 0.000 0.563 10 E N 4.319 124.517 120.200 -0.004 0.000 2.349 10 E HA 0.346 4.697 4.350 0.001 0.000 0.265 10 E C -0.410 176.178 176.600 -0.019 0.000 1.064 10 E CA -0.731 55.664 56.400 -0.008 0.000 0.886 10 E CB 1.053 30.748 29.700 -0.007 0.000 1.036 10 E HN 0.383 nan 8.360 nan 0.000 0.413 11 L N 2.818 124.031 121.223 -0.016 0.000 2.331 11 L HA 0.311 4.651 4.340 0.001 0.000 0.278 11 L C -1.348 175.509 176.870 -0.021 0.000 1.106 11 L CA 0.204 55.032 54.840 -0.020 0.000 0.824 11 L CB 0.249 42.300 42.059 -0.013 0.000 1.142 11 L HN 0.427 nan 8.230 nan 0.000 0.443 12 L N 6.534 127.741 121.223 -0.027 0.000 2.325 12 L HA 0.593 4.933 4.340 0.001 0.000 0.278 12 L C -1.780 175.076 176.870 -0.022 0.000 1.023 12 L CA -1.915 52.908 54.840 -0.028 0.000 0.811 12 L CB 1.232 43.268 42.059 -0.038 0.000 1.249 12 L HN 0.608 nan 8.230 nan 0.000 0.431 13 P HA 0.217 nan 4.420 nan 0.000 0.272 13 P C -2.512 174.782 177.300 -0.011 0.000 1.230 13 P CA -0.912 62.181 63.100 -0.011 0.000 0.788 13 P CB -0.328 31.367 31.700 -0.009 0.000 0.949 14 P HA 0.071 nan 4.420 nan 0.000 0.270 14 P C -0.366 176.942 177.300 0.014 0.000 1.223 14 P CA -0.017 63.091 63.100 0.013 0.000 0.785 14 P CB 0.347 32.067 31.700 0.034 0.000 0.923 15 D N 0.053 120.467 120.400 0.024 0.000 2.458 15 D HA 0.163 4.803 4.640 0.001 0.000 0.243 15 D C 1.434 177.772 176.300 0.064 0.000 1.146 15 D CA 0.208 54.224 54.000 0.026 0.000 0.877 15 D CB 0.616 41.443 40.800 0.045 0.000 1.176 15 D HN 0.352 nan 8.370 nan 0.000 0.461 16 A N 3.537 126.374 122.820 0.028 0.000 1.978 16 A HA -0.159 4.161 4.320 0.001 0.000 0.220 16 A C 1.719 179.342 177.584 0.064 0.000 1.170 16 A CA 1.132 53.187 52.037 0.031 0.000 0.636 16 A CB -0.302 18.694 19.000 -0.007 0.000 0.810 16 A HN 0.600 nan 8.150 nan 0.000 0.448 17 L N -2.932 118.356 121.223 0.108 0.000 2.262 17 L HA 0.255 4.595 4.340 0.001 0.000 0.197 17 L C 2.088 179.026 176.870 0.112 0.000 1.073 17 L CA 1.227 56.140 54.840 0.122 0.000 0.800 17 L CB -1.407 40.761 42.059 0.181 0.000 0.987 17 L HN 0.341 nan 8.230 nan 0.000 0.470 18 F N 0.425 120.389 119.950 0.023 0.000 2.293 18 F HA -0.037 4.491 4.527 0.002 0.000 0.300 18 F C 2.375 178.186 175.800 0.019 0.000 1.086 18 F CA 1.202 59.217 58.000 0.023 0.000 1.375 18 F CB -1.086 37.925 39.000 0.019 0.000 1.045 18 F HN 0.134 nan 8.300 nan 0.000 0.516 19 G N 0.555 109.464 108.800 0.181 0.000 2.443 19 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 19 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 19 G C 1.706 176.658 174.900 0.086 0.000 1.131 19 G CA 0.971 46.139 45.100 0.113 0.000 0.775 19 G HN 0.536 nan 8.290 nan 0.000 0.547 20 I N -0.432 120.183 120.570 0.075 0.000 2.617 20 I HA 0.109 4.279 4.170 0.001 0.000 0.256 20 I C 2.372 178.474 176.117 -0.025 0.000 1.167 20 I CA 1.502 62.849 61.300 0.079 0.000 1.469 20 I CB -0.184 37.891 38.000 0.124 0.000 1.098 20 I HN 0.240 nan 8.210 nan 0.000 0.436 21 K N 1.183 121.545 120.400 -0.064 0.000 2.365 21 K HA -0.143 4.177 4.320 0.001 0.000 0.199 21 K C 2.103 178.688 176.600 -0.025 0.000 1.045 21 K CA 1.094 57.322 56.287 -0.099 0.000 0.962 21 K CB -0.285 32.107 32.500 -0.180 0.000 0.759 21 K HN 0.550 nan 8.250 nan 0.000 0.469 22 Q N 1.385 121.185 119.800 0.000 0.000 2.062 22 Q HA -0.048 4.293 4.340 0.001 0.000 0.196 22 Q C 2.045 178.042 176.000 -0.006 0.000 0.967 22 Q CA 0.788 56.599 55.803 0.014 0.000 0.832 22 Q CB 0.121 28.885 28.738 0.042 0.000 0.899 22 Q HN 0.353 nan 8.270 nan 0.000 0.442 23 R N -0.488 120.019 120.500 0.012 0.000 2.096 23 R HA -0.179 4.162 4.340 0.001 0.000 0.235 23 R C 2.249 178.488 176.300 -0.101 0.000 1.127 23 R CA 1.505 57.632 56.100 0.045 0.000 0.968 23 R CB -0.500 29.928 30.300 0.213 0.000 0.861 23 R HN 0.377 nan 8.270 nan 0.000 0.440 24 Y N 1.114 121.105 120.300 -0.516 0.000 2.145 24 Y HA -0.114 4.436 4.550 0.001 0.000 0.286 24 Y C 2.392 178.103 175.900 -0.314 0.000 1.145 24 Y CA 1.680 59.309 58.100 -0.784 0.000 1.148 24 Y CB -0.732 37.208 38.460 -0.867 0.000 0.981 24 Y HN 0.030 nan 8.280 nan 0.000 0.507 25 G N -0.652 108.027 108.800 -0.203 0.000 2.442 25 G HA2 -0.299 3.662 3.960 0.001 0.000 0.219 25 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 25 G C 1.461 176.245 174.900 -0.194 0.000 1.141 25 G CA 1.010 45.997 45.100 -0.188 0.000 0.763 25 G HN 0.402 nan 8.290 nan 0.000 0.554 26 Q N 0.137 119.854 119.800 -0.138 0.000 2.311 26 Q HA 0.058 4.399 4.340 0.001 0.000 0.203 26 Q C 0.536 176.479 176.000 -0.096 0.000 0.954 26 Q CA -0.039 55.712 55.803 -0.087 0.000 0.885 26 Q CB -0.021 28.697 28.738 -0.034 0.000 0.963 26 Q HN 0.336 nan 8.270 nan 0.000 0.471 27 D N 0.106 120.419 120.400 -0.144 0.000 2.412 27 D HA -0.062 4.578 4.640 0.001 0.000 0.257 27 D C 0.160 176.382 176.300 -0.130 0.000 1.217 27 D CA 0.238 54.182 54.000 -0.093 0.000 0.897 27 D CB 0.815 41.585 40.800 -0.050 0.000 1.132 27 D HN 0.093 nan 8.370 nan 0.000 0.493 28 Q N 2.810 122.567 119.800 -0.072 0.000 2.360 28 Q HA 0.077 4.418 4.340 0.001 0.000 0.202 28 Q C 0.190 176.154 176.000 -0.060 0.000 0.915 28 Q CA 0.077 55.837 55.803 -0.070 0.000 0.943 28 Q CB 0.335 29.044 28.738 -0.047 0.000 1.064 28 Q HN 0.391 nan 8.270 nan 0.000 0.511 29 R N -0.106 120.364 120.500 -0.049 0.000 2.543 29 R HA 0.272 4.613 4.340 0.001 0.000 0.277 29 R C 0.997 177.261 176.300 -0.060 0.000 1.074 29 R CA 0.280 56.357 56.100 -0.038 0.000 1.076 29 R CB 0.550 30.843 30.300 -0.011 0.000 0.993 29 R HN 0.007 nan 8.270 nan 0.000 0.459 30 A N 1.496 124.280 122.820 -0.061 0.000 2.206 30 A HA -0.068 4.253 4.320 0.001 0.000 0.211 30 A C 1.333 178.850 177.584 -0.111 0.000 1.158 30 A CA 1.120 53.111 52.037 -0.076 0.000 0.761 30 A CB -0.173 18.790 19.000 -0.063 0.000 0.801 30 A HN 0.806 nan 8.150 nan 0.000 0.473 31 T N -1.574 112.901 114.554 -0.132 0.000 3.215 31 T HA 0.334 4.684 4.350 0.001 0.000 0.271 31 T C 0.109 174.708 174.700 -0.167 0.000 1.012 31 T CA -0.518 61.417 62.100 -0.275 0.000 0.899 31 T CB -0.417 68.202 68.868 -0.416 0.000 1.089 31 T HN 0.410 nan 8.240 nan 0.000 0.552 32 K N 1.024 121.418 120.400 -0.010 0.000 2.270 32 K HA 0.583 4.903 4.320 0.001 0.000 0.276 32 K C -0.726 176.053 176.600 0.297 0.000 1.023 32 K CA -0.703 55.696 56.287 0.186 0.000 0.955 32 K CB 0.849 33.460 32.500 0.185 0.000 0.975 32 K HN 0.051 nan 8.250 nan 0.000 0.471 33 V N 1.843 122.005 119.914 0.414 0.000 2.531 33 V HA 0.197 4.317 4.120 0.001 0.000 0.301 33 V C -1.151 175.081 176.094 0.229 0.000 1.034 33 V CA -0.859 61.608 62.300 0.279 0.000 0.865 33 V CB 1.685 33.621 31.823 0.189 0.000 0.995 33 V HN 0.880 nan 8.190 nan 0.000 0.424 34 D N 4.126 124.431 120.400 -0.157 0.000 2.396 34 D HA 0.438 5.079 4.640 0.001 0.000 0.225 34 D C -0.171 176.007 176.300 -0.203 0.000 1.121 34 D CA -0.132 53.575 54.000 -0.489 0.000 0.853 34 D CB 1.366 41.399 40.800 -1.278 0.000 1.043 34 D HN 0.284 nan 8.370 nan 0.000 0.500 35 L N 3.718 124.912 121.223 -0.048 0.000 3.202 35 L HA 0.454 4.795 4.340 0.001 0.000 0.278 35 L C 1.315 178.219 176.870 0.056 0.000 1.268 35 L CA -0.072 54.772 54.840 0.007 0.000 1.034 35 L CB 0.929 43.015 42.059 0.045 0.000 1.407 35 L HN 0.584 nan 8.230 nan 0.000 0.581 36 G N -0.846 107.960 108.800 0.010 0.000 2.680 36 G HA2 0.151 4.112 3.960 0.001 0.000 0.224 36 G HA3 0.151 4.112 3.960 0.001 0.000 0.224 36 G C 0.724 175.680 174.900 0.093 0.000 1.454 36 G CA -0.238 44.890 45.100 0.048 0.000 0.900 36 G HN 0.003 nan 8.290 nan 0.000 0.570 37 I N 2.803 123.372 120.570 -0.002 0.000 2.683 37 I HA 0.106 4.277 4.170 0.001 0.000 0.286 37 I C 1.406 177.604 176.117 0.135 0.000 1.175 37 I CA 0.218 61.536 61.300 0.030 0.000 1.429 37 I CB 0.699 38.598 38.000 -0.169 0.000 1.371 37 I HN 0.197 nan 8.210 nan 0.000 0.569 38 G N 6.166 115.182 108.800 0.360 0.000 3.197 38 G HA2 0.368 4.329 3.960 0.001 0.000 0.257 38 G HA3 0.368 4.329 3.960 0.001 0.000 0.257 38 G C 0.303 175.262 174.900 0.097 0.000 0.835 38 G CA -0.231 44.997 45.100 0.214 0.000 2.001 38 G HN 0.758 nan 8.290 nan 0.000 0.625 39 A N 1.240 124.047 122.820 -0.022 0.000 2.303 39 A HA 0.590 4.910 4.320 0.001 0.000 0.320 39 A C -0.637 176.939 177.584 -0.014 0.000 1.192 39 A CA -0.868 51.098 52.037 -0.118 0.000 0.821 39 A CB 0.867 19.576 19.000 -0.484 0.000 1.188 39 A HN 0.508 nan 8.150 nan 0.000 0.492 40 Y N 3.087 123.451 120.300 0.108 0.000 2.702 40 Y HA 0.303 4.853 4.550 0.001 0.000 0.336 40 Y C 0.351 176.309 175.900 0.096 0.000 1.235 40 Y CA 0.959 59.133 58.100 0.124 0.000 1.492 40 Y CB 0.443 39.086 38.460 0.306 0.000 1.308 40 Y HN 0.611 nan 8.280 nan 0.000 0.589 41 R N 4.435 124.463 120.500 -0.787 0.000 2.686 41 R HA 0.204 4.545 4.340 0.001 0.000 0.283 41 R C -0.602 175.189 176.300 -0.848 0.000 0.978 41 R CA -0.857 54.927 56.100 -0.525 0.000 0.897 41 R CB 1.299 31.412 30.300 -0.312 0.000 1.192 41 R HN 0.864 nan 8.270 nan 0.000 0.457 42 D N 0.137 120.310 120.400 -0.380 0.000 2.289 42 D HA -0.018 4.623 4.640 0.001 0.000 0.266 42 D C 0.323 176.484 176.300 -0.230 0.000 1.243 42 D CA -0.173 53.637 54.000 -0.316 0.000 1.019 42 D CB 0.450 41.193 40.800 -0.096 0.000 1.126 42 D HN 0.294 nan 8.370 nan 0.000 0.541 43 D N -1.468 118.848 120.400 -0.140 0.000 2.371 43 D HA -0.056 4.585 4.640 0.001 0.000 0.221 43 D C 0.330 176.594 176.300 -0.060 0.000 0.986 43 D CA 0.656 54.601 54.000 -0.091 0.000 0.899 43 D CB -0.276 40.490 40.800 -0.056 0.000 0.902 43 D HN 0.401 nan 8.370 nan 0.000 0.530 44 N N -0.839 117.833 118.700 -0.047 0.000 2.184 44 N HA 0.190 4.931 4.740 0.001 0.000 0.206 44 N C 0.847 176.339 175.510 -0.030 0.000 1.151 44 N CA 0.162 53.199 53.050 -0.022 0.000 0.878 44 N CB 1.422 39.915 38.487 0.011 0.000 1.014 44 N HN -0.015 nan 8.380 nan 0.000 0.512 45 G N 1.711 110.470 108.800 -0.068 0.000 2.198 45 G HA2 -0.319 3.641 3.960 0.001 0.000 0.257 45 G HA3 -0.319 3.641 3.960 0.001 0.000 0.257 45 G C -0.366 174.508 174.900 -0.043 0.000 1.042 45 G CA 0.494 45.548 45.100 -0.076 0.000 0.791 45 G HN 0.475 nan 8.290 nan 0.000 0.502 46 K N -0.469 119.921 120.400 -0.016 0.000 2.385 46 K HA 0.742 5.062 4.320 0.001 0.000 0.248 46 K C -2.845 173.805 176.600 0.083 0.000 0.955 46 K CA -2.593 53.713 56.287 0.032 0.000 0.816 46 K CB 2.792 35.326 32.500 0.058 0.000 1.250 46 K HN -0.021 nan 8.250 nan 0.000 0.434 47 P HA -0.155 nan 4.420 nan 0.000 0.261 47 P C -1.210 176.271 177.300 0.301 0.000 1.173 47 P CA 0.280 63.479 63.100 0.164 0.000 0.760 47 P CB 0.231 31.994 31.700 0.104 0.000 0.783 48 W N 5.448 126.868 121.300 0.201 0.000 2.322 48 W HA 0.329 4.990 4.660 0.001 0.000 0.321 48 W C -1.006 175.655 176.519 0.238 0.000 0.991 48 W CA -0.598 56.892 57.345 0.242 0.000 1.448 48 W CB 0.756 30.449 29.460 0.387 0.000 1.239 48 W HN 0.058 nan 8.180 nan 0.000 0.399 49 V N 7.636 127.470 119.914 -0.132 0.000 2.479 49 V HA -0.037 4.083 4.120 0.001 0.000 0.281 49 V C 0.625 176.364 176.094 -0.592 0.000 1.031 49 V CA -0.371 61.808 62.300 -0.201 0.000 1.038 49 V CB -0.082 31.669 31.823 -0.120 0.000 0.981 49 V HN 0.251 nan 8.190 nan 0.000 0.478 50 L N 8.981 129.923 121.223 -0.467 0.000 2.540 50 L HA 0.100 4.440 4.340 0.001 0.000 0.276 50 L C -1.122 175.508 176.870 -0.399 0.000 1.212 50 L CA -0.424 54.068 54.840 -0.580 0.000 0.893 50 L CB -0.021 41.967 42.059 -0.119 0.000 1.138 50 L HN 0.423 nan 8.230 nan 0.000 0.491 51 P HA -0.205 nan 4.420 nan 0.000 0.216 51 P C 1.524 178.764 177.300 -0.100 0.000 1.153 51 P CA 1.699 64.691 63.100 -0.180 0.000 0.858 51 P CB 0.153 31.809 31.700 -0.073 0.000 0.789 52 S N -0.867 114.801 115.700 -0.054 0.000 2.382 52 S HA -0.138 4.332 4.470 0.001 0.000 0.228 52 S C 1.986 176.527 174.600 -0.098 0.000 1.027 52 S CA 1.586 59.766 58.200 -0.034 0.000 0.991 52 S CB -1.931 61.304 63.200 0.058 0.000 0.823 52 S HN 0.165 nan 8.310 nan 0.000 0.469 53 V N -0.412 119.427 119.914 -0.125 0.000 2.719 53 V HA 0.145 4.266 4.120 0.001 0.000 0.252 53 V C 2.195 178.215 176.094 -0.124 0.000 1.065 53 V CA 1.234 63.442 62.300 -0.152 0.000 1.086 53 V CB -0.868 30.862 31.823 -0.155 0.000 0.700 53 V HN 0.315 nan 8.190 nan 0.000 0.467 54 K N 1.037 121.366 120.400 -0.118 0.000 2.097 54 K HA 0.077 4.397 4.320 0.001 0.000 0.205 54 K C 2.397 178.952 176.600 -0.075 0.000 1.050 54 K CA 1.486 57.717 56.287 -0.094 0.000 0.938 54 K CB -0.411 32.025 32.500 -0.107 0.000 0.718 54 K HN 0.593 nan 8.250 nan 0.000 0.442 55 A N 1.238 124.012 122.820 -0.077 0.000 1.897 55 A HA -0.043 4.277 4.320 0.001 0.000 0.215 55 A C 2.310 179.852 177.584 -0.070 0.000 1.181 55 A CA 1.620 53.619 52.037 -0.063 0.000 0.620 55 A CB -0.541 18.426 19.000 -0.055 0.000 0.821 55 A HN 0.314 nan 8.150 nan 0.000 0.443 56 A N -0.107 122.655 122.820 -0.096 0.000 1.930 56 A HA -0.146 4.175 4.320 0.001 0.000 0.217 56 A C 1.901 179.426 177.584 -0.098 0.000 1.175 56 A CA 1.552 53.519 52.037 -0.116 0.000 0.627 56 A CB -0.458 18.440 19.000 -0.170 0.000 0.815 56 A HN 0.631 nan 8.150 nan 0.000 0.443 57 E N -0.116 120.039 120.200 -0.075 0.000 2.106 57 E HA -0.165 4.185 4.350 0.001 0.000 0.192 57 E C 1.993 178.633 176.600 0.066 0.000 0.984 57 E CA 1.115 57.518 56.400 0.005 0.000 0.806 57 E CB -0.136 29.593 29.700 0.049 0.000 0.750 57 E HN 0.575 nan 8.360 nan 0.000 0.458 58 K N 0.444 120.845 120.400 0.001 0.000 2.032 58 K HA -0.172 4.148 4.320 0.001 0.000 0.209 58 K C 2.118 178.713 176.600 -0.007 0.000 1.048 58 K CA 0.952 57.234 56.287 -0.008 0.000 0.927 58 K CB -0.150 32.331 32.500 -0.032 0.000 0.712 58 K HN -0.005 nan 8.250 nan 0.000 0.441 59 L N 1.225 122.430 121.223 -0.029 0.000 2.013 59 L HA -0.211 4.130 4.340 0.001 0.000 0.212 59 L C 2.183 179.024 176.870 -0.050 0.000 1.073 59 L CA 1.650 56.466 54.840 -0.039 0.000 0.753 59 L CB -0.575 41.454 42.059 -0.051 0.000 0.890 59 L HN 0.199 nan 8.230 nan 0.000 0.432 60 I N -1.825 118.706 120.570 -0.065 0.000 2.226 60 I HA -0.320 3.850 4.170 0.001 0.000 0.245 60 I C 2.343 178.286 176.117 -0.290 0.000 1.100 60 I CA 1.236 62.473 61.300 -0.106 0.000 1.374 60 I CB -0.380 37.562 38.000 -0.096 0.000 1.057 60 I HN 0.317 nan 8.210 nan 0.000 0.413 61 H N 0.363 119.234 119.070 -0.331 0.000 2.428 61 H HA -0.018 4.539 4.556 0.002 0.000 0.296 61 H C 1.578 176.744 175.328 -0.269 0.000 1.062 61 H CA 1.008 56.754 56.048 -0.504 0.000 1.350 61 H CB 0.022 29.576 29.762 -0.347 0.000 1.403 61 H HN 0.210 nan 8.280 nan 0.000 0.533 62 N N 0.587 119.263 118.700 -0.040 0.000 2.521 62 N HA -0.074 4.666 4.740 0.001 0.000 0.188 62 N C -0.298 175.200 175.510 -0.019 0.000 1.146 62 N CA 0.376 53.412 53.050 -0.023 0.000 0.893 62 N CB 0.033 38.509 38.487 -0.019 0.000 0.975 62 N HN 0.328 nan 8.380 nan 0.000 0.451 63 D N -0.411 119.973 120.400 -0.027 0.000 2.295 63 D HA 0.087 4.727 4.640 0.001 0.000 0.248 63 D C 0.937 177.263 176.300 0.043 0.000 1.154 63 D CA -0.124 53.882 54.000 0.010 0.000 0.857 63 D CB 0.913 41.729 40.800 0.026 0.000 1.117 63 D HN 0.109 nan 8.370 nan 0.000 0.468 64 S N 1.631 117.350 115.700 0.031 0.000 2.481 64 S HA -0.132 4.339 4.470 0.001 0.000 0.231 64 S C 1.654 176.278 174.600 0.040 0.000 0.996 64 S CA 0.502 58.723 58.200 0.036 0.000 0.942 64 S CB 0.024 63.236 63.200 0.018 0.000 0.768 64 S HN 0.282 nan 8.310 nan 0.000 0.520 65 S N 0.227 115.948 115.700 0.035 0.000 2.631 65 S HA 0.204 4.674 4.470 0.001 0.000 0.217 65 S C 0.103 174.712 174.600 0.015 0.000 0.958 65 S CA -0.845 57.363 58.200 0.013 0.000 0.920 65 S CB -0.680 62.521 63.200 0.001 0.000 0.776 65 S HN 0.607 nan 8.310 nan 0.000 0.517 66 Y N 3.864 124.105 120.300 -0.098 0.000 2.511 66 Y HA 0.366 4.917 4.550 0.003 0.000 0.332 66 Y C 0.098 175.876 175.900 -0.205 0.000 1.177 66 Y CA 0.201 58.206 58.100 -0.158 0.000 1.422 66 Y CB 0.221 38.574 38.460 -0.179 0.000 1.271 66 Y HN 0.579 nan 8.280 nan 0.000 0.550 67 N N 1.362 119.495 118.700 -0.944 0.000 3.179 67 N HA 0.247 4.987 4.740 0.001 0.000 0.250 67 N C -1.658 173.244 175.510 -1.014 0.000 1.507 67 N CA -0.868 51.664 53.050 -0.863 0.000 0.883 67 N CB 0.764 39.027 38.487 -0.373 0.000 1.435 67 N HN 0.544 nan 8.380 nan 0.000 0.532 68 H N -1.011 117.827 119.070 -0.387 0.000 2.481 68 H HA 0.325 4.881 4.556 -0.001 0.000 0.273 68 H C -0.523 174.673 175.328 -0.221 0.000 1.145 68 H CA -0.317 55.565 56.048 -0.277 0.000 0.964 68 H CB 0.273 29.894 29.762 -0.235 0.000 1.722 68 H HN 0.444 nan 8.280 nan 0.000 0.573 69 E N 0.697 120.813 120.200 -0.140 0.000 2.392 69 E HA 0.041 4.391 4.350 0.001 0.000 0.259 69 E C -0.085 176.484 176.600 -0.052 0.000 1.108 69 E CA -0.318 55.996 56.400 -0.143 0.000 0.916 69 E CB 0.945 30.583 29.700 -0.104 0.000 0.989 69 E HN 0.181 nan 8.360 nan 0.000 0.432 70 Y N 0.405 120.697 120.300 -0.012 0.000 2.480 70 Y HA 0.025 4.587 4.550 0.020 0.000 0.338 70 Y C 1.009 176.903 175.900 -0.010 0.000 1.220 70 Y CA 0.241 58.338 58.100 -0.005 0.000 1.430 70 Y CB 0.110 38.569 38.460 -0.003 0.000 1.311 70 Y HN 0.226 nan 8.280 nan 0.000 0.575 71 L N 1.176 122.506 121.223 0.177 0.000 2.440 71 L HA 0.601 4.941 4.340 0.001 0.000 0.262 71 L C 1.091 177.995 176.870 0.057 0.000 1.072 71 L CA -0.987 53.902 54.840 0.083 0.000 0.798 71 L CB 0.545 42.637 42.059 0.056 0.000 1.307 71 L HN 0.769 nan 8.230 nan 0.000 0.475 72 G N -0.416 108.400 108.800 0.028 0.000 2.634 72 G HA2 0.188 4.149 3.960 0.001 0.000 0.255 72 G HA3 0.188 4.149 3.960 0.001 0.000 0.255 72 G C 1.015 175.913 174.900 -0.003 0.000 1.205 72 G CA -0.559 44.546 45.100 0.008 0.000 0.884 72 G HN 0.457 nan 8.290 nan 0.000 0.549 73 I N 0.822 121.381 120.570 -0.018 0.000 2.194 73 I HA -0.201 3.970 4.170 0.001 0.000 0.246 73 I C 2.949 179.065 176.117 -0.002 0.000 1.093 73 I CA 2.237 63.526 61.300 -0.020 0.000 1.355 73 I CB -1.427 36.561 38.000 -0.019 0.000 1.046 73 I HN 0.632 nan 8.210 nan 0.000 0.413 74 T N -1.524 113.031 114.554 0.001 0.000 3.160 74 T HA 0.397 4.747 4.350 0.001 0.000 0.257 74 T C 1.006 175.712 174.700 0.010 0.000 1.147 74 T CA 0.449 62.553 62.100 0.006 0.000 1.064 74 T CB -0.260 68.609 68.868 0.001 0.000 0.949 74 T HN 0.643 nan 8.240 nan 0.000 0.526 75 G N 0.854 109.660 108.800 0.011 0.000 2.526 75 G HA2 -0.084 3.877 3.960 0.001 0.000 0.250 75 G HA3 -0.084 3.877 3.960 0.001 0.000 0.250 75 G C -1.040 173.863 174.900 0.005 0.000 1.289 75 G CA -0.505 44.602 45.100 0.012 0.000 0.947 75 G HN 0.531 nan 8.290 nan 0.000 0.517 76 L N 1.971 123.191 121.223 -0.004 0.000 2.278 76 L HA 0.323 4.664 4.340 0.001 0.000 0.287 76 L C -0.912 175.946 176.870 -0.019 0.000 1.072 76 L CA -1.758 53.072 54.840 -0.016 0.000 0.819 76 L CB 1.753 43.792 42.059 -0.034 0.000 1.176 76 L HN 0.405 nan 8.230 nan 0.000 0.435 77 P HA -0.193 nan 4.420 nan 0.000 0.216 77 P C 1.564 178.853 177.300 -0.019 0.000 1.153 77 P CA 1.428 64.520 63.100 -0.013 0.000 0.858 77 P CB 0.290 31.983 31.700 -0.012 0.000 0.789 78 S N -1.355 114.326 115.700 -0.031 0.000 2.447 78 S HA -0.077 4.393 4.470 0.001 0.000 0.233 78 S C 1.883 176.448 174.600 -0.059 0.000 1.006 78 S CA 0.498 58.673 58.200 -0.041 0.000 0.957 78 S CB -1.326 61.844 63.200 -0.050 0.000 0.773 78 S HN 0.046 nan 8.310 nan 0.000 0.507 79 L N 2.146 123.327 121.223 -0.070 0.000 2.034 79 L HA -0.076 4.264 4.340 0.001 0.000 0.203 79 L C 2.964 179.809 176.870 -0.041 0.000 1.074 79 L CA 2.203 56.981 54.840 -0.104 0.000 0.748 79 L CB -1.395 40.592 42.059 -0.119 0.000 0.905 79 L HN 0.623 nan 8.230 nan 0.000 0.439 80 T N -3.477 111.075 114.554 -0.003 0.000 2.746 80 T HA -0.212 4.138 4.350 0.001 0.000 0.267 80 T C 2.118 176.851 174.700 0.054 0.000 1.039 80 T CA 1.659 63.784 62.100 0.041 0.000 1.142 80 T CB -0.625 68.263 68.868 0.034 0.000 0.866 80 T HN 0.363 nan 8.240 nan 0.000 0.444 81 S N 1.877 117.594 115.700 0.028 0.000 2.348 81 S HA -0.166 4.304 4.470 0.001 0.000 0.221 81 S C 2.167 176.797 174.600 0.051 0.000 1.033 81 S CA 1.413 59.633 58.200 0.033 0.000 1.010 81 S CB -0.779 62.428 63.200 0.011 0.000 0.891 81 S HN 0.582 nan 8.310 nan 0.000 0.442 82 N N 1.244 119.964 118.700 0.033 0.000 2.396 82 N HA 0.091 4.831 4.740 0.001 0.000 0.180 82 N C 1.756 177.325 175.510 0.099 0.000 1.028 82 N CA 1.014 54.092 53.050 0.046 0.000 0.893 82 N CB -0.489 37.998 38.487 0.000 0.000 0.967 82 N HN 0.550 nan 8.380 nan 0.000 0.440 83 A N 0.956 123.848 122.820 0.120 0.000 1.929 83 A HA 0.155 4.476 4.320 0.001 0.000 0.216 83 A C 2.335 180.037 177.584 0.197 0.000 1.176 83 A CA 1.359 53.539 52.037 0.240 0.000 0.628 83 A CB -0.464 18.721 19.000 0.308 0.000 0.816 83 A HN 0.260 nan 8.150 nan 0.000 0.444 84 A N 0.017 122.951 122.820 0.190 0.000 1.969 84 A HA -0.126 4.194 4.320 0.001 0.000 0.218 84 A C 2.062 179.825 177.584 0.299 0.000 1.169 84 A CA 1.759 53.972 52.037 0.293 0.000 0.635 84 A CB -0.342 18.825 19.000 0.279 0.000 0.810 84 A HN 0.537 nan 8.150 nan 0.000 0.445 85 K N -0.102 120.411 120.400 0.188 0.000 2.103 85 K HA -0.004 4.316 4.320 0.001 0.000 0.204 85 K C 1.871 178.549 176.600 0.131 0.000 1.052 85 K CA 1.396 57.774 56.287 0.153 0.000 0.945 85 K CB -0.378 32.188 32.500 0.110 0.000 0.722 85 K HN 0.789 nan 8.250 nan 0.000 0.443 86 I N -1.450 119.201 120.570 0.136 0.000 2.546 86 I HA -0.117 4.054 4.170 0.001 0.000 0.255 86 I C 2.047 178.182 176.117 0.031 0.000 1.163 86 I CA 1.308 62.682 61.300 0.123 0.000 1.457 86 I CB -0.052 38.086 38.000 0.231 0.000 1.092 86 I HN 0.051 nan 8.210 nan 0.000 0.434 87 I N -0.311 120.232 120.570 -0.045 0.000 2.628 87 I HA -0.028 4.142 4.170 0.001 0.000 0.255 87 I C 1.893 177.855 176.117 -0.258 0.000 1.119 87 I CA 0.766 61.936 61.300 -0.216 0.000 1.448 87 I CB 0.089 37.865 38.000 -0.375 0.000 1.133 87 I HN 0.028 nan 8.210 nan 0.000 0.438 88 F N 1.990 121.912 119.950 -0.046 0.000 2.512 88 F HA 0.321 4.848 4.527 -0.001 0.000 0.296 88 F C 1.266 177.032 175.800 -0.057 0.000 1.110 88 F CA 0.898 58.857 58.000 -0.069 0.000 1.446 88 F CB -0.568 38.400 39.000 -0.053 0.000 1.092 88 F HN 0.173 nan 8.300 nan 0.000 0.554 89 G N -0.125 108.758 108.800 0.138 0.000 2.788 89 G HA2 -0.156 3.804 3.960 0.001 0.000 0.686 89 G HA3 -0.156 3.804 3.960 0.001 0.000 0.686 89 G C 0.679 175.629 174.900 0.082 0.000 1.147 89 G CA -0.221 44.926 45.100 0.078 0.000 0.755 89 G HN 0.309 nan 8.290 nan 0.000 0.634 90 T N -1.700 112.889 114.554 0.059 0.000 2.788 90 T HA -0.091 4.259 4.350 0.001 0.000 0.268 90 T C 1.558 176.275 174.700 0.028 0.000 1.044 90 T CA 2.120 64.248 62.100 0.047 0.000 1.139 90 T CB -0.066 68.827 68.868 0.042 0.000 0.867 90 T HN 0.676 nan 8.240 nan 0.000 0.454 91 Q N 1.640 121.453 119.800 0.022 0.000 2.242 91 Q HA 0.318 4.658 4.340 0.001 0.000 0.246 91 Q C 0.230 176.230 176.000 0.001 0.000 0.883 91 Q CA -0.338 55.470 55.803 0.008 0.000 0.984 91 Q CB 0.368 29.111 28.738 0.007 0.000 1.096 91 Q HN 0.506 nan 8.270 nan 0.000 0.452 92 S N 0.551 116.253 115.700 0.004 0.000 2.549 92 S HA 0.003 4.473 4.470 0.001 0.000 0.279 92 S C 0.789 175.360 174.600 -0.047 0.000 1.321 92 S CA -0.461 57.731 58.200 -0.013 0.000 1.054 92 S CB 0.759 63.963 63.200 0.006 0.000 0.899 92 S HN 0.242 nan 8.310 nan 0.000 0.497 93 D N 3.878 124.246 120.400 -0.053 0.000 2.219 93 D HA -0.065 4.576 4.640 0.001 0.000 0.205 93 D C 1.993 178.236 176.300 -0.095 0.000 0.970 93 D CA 1.327 55.291 54.000 -0.061 0.000 0.851 93 D CB -0.162 40.609 40.800 -0.049 0.000 0.943 93 D HN 0.700 nan 8.370 nan 0.000 0.488 94 A N 0.852 123.587 122.820 -0.141 0.000 1.969 94 A HA -0.072 4.249 4.320 0.001 0.000 0.218 94 A C 2.325 179.765 177.584 -0.239 0.000 1.169 94 A CA 0.658 52.563 52.037 -0.220 0.000 0.635 94 A CB -0.477 18.311 19.000 -0.353 0.000 0.810 94 A HN 0.148 nan 8.150 nan 0.000 0.445 95 L N -0.860 120.236 121.223 -0.212 0.000 2.095 95 L HA -0.132 4.208 4.340 0.001 0.000 0.204 95 L C 2.683 179.495 176.870 -0.097 0.000 1.080 95 L CA 0.812 55.556 54.840 -0.160 0.000 0.759 95 L CB -0.441 41.556 42.059 -0.102 0.000 0.914 95 L HN 0.374 nan 8.230 nan 0.000 0.439 96 Q N 0.157 119.912 119.800 -0.076 0.000 2.230 96 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 96 Q C 1.480 177.446 176.000 -0.056 0.000 0.963 96 Q CA 1.096 56.867 55.803 -0.053 0.000 0.866 96 Q CB -0.084 28.630 28.738 -0.040 0.000 0.931 96 Q HN 0.588 nan 8.270 nan 0.000 0.452 97 E N 0.525 120.683 120.200 -0.071 0.000 2.479 97 E HA -0.008 4.343 4.350 0.001 0.000 0.193 97 E C -0.615 175.942 176.600 -0.072 0.000 1.049 97 E CA -0.061 56.300 56.400 -0.065 0.000 0.870 97 E CB 0.239 29.899 29.700 -0.067 0.000 0.944 97 E HN 0.256 nan 8.360 nan 0.000 0.492 98 D N -0.202 120.148 120.400 -0.085 0.000 2.945 98 D HA -0.200 4.440 4.640 0.001 0.000 0.225 98 D C 0.591 176.830 176.300 -0.101 0.000 1.158 98 D CA 0.504 54.453 54.000 -0.085 0.000 0.805 98 D CB -0.593 40.170 40.800 -0.060 0.000 1.098 98 D HN 0.141 nan 8.370 nan 0.000 0.426 99 R N -0.375 120.048 120.500 -0.129 0.000 2.310 99 R HA 0.141 4.482 4.340 0.001 0.000 0.202 99 R C 0.083 176.275 176.300 -0.180 0.000 0.933 99 R CA 0.188 56.206 56.100 -0.136 0.000 1.054 99 R CB 0.736 30.958 30.300 -0.130 0.000 0.985 99 R HN 0.067 nan 8.270 nan 0.000 0.489 100 V N 2.139 121.923 119.914 -0.216 0.000 2.407 100 V HA 0.280 4.400 4.120 0.001 0.000 0.278 100 V C 0.134 176.139 176.094 -0.148 0.000 1.037 100 V CA -0.459 61.692 62.300 -0.248 0.000 0.900 100 V CB 1.780 33.362 31.823 -0.402 0.000 0.983 100 V HN 0.104 nan 8.190 nan 0.000 0.459 101 I N 3.941 124.433 120.570 -0.130 0.000 2.362 101 I HA 0.462 4.633 4.170 0.001 0.000 0.289 101 I C -0.079 176.004 176.117 -0.056 0.000 0.994 101 I CA 0.097 61.339 61.300 -0.097 0.000 1.158 101 I CB 1.724 39.644 38.000 -0.133 0.000 1.315 101 I HN 0.559 nan 8.210 nan 0.000 0.451 102 S N 5.784 121.471 115.700 -0.020 0.000 2.561 102 S HA 0.707 5.177 4.470 0.001 0.000 0.303 102 S C -0.450 174.157 174.600 0.012 0.000 1.110 102 S CA -0.721 57.492 58.200 0.022 0.000 1.034 102 S CB 2.126 65.364 63.200 0.063 0.000 1.010 102 S HN 0.452 nan 8.310 nan 0.000 0.482 103 V N 0.944 120.869 119.914 0.018 0.000 3.040 103 V HA 0.634 4.754 4.120 0.001 0.000 0.312 103 V C -0.637 175.480 176.094 0.038 0.000 1.115 103 V CA -1.145 61.166 62.300 0.018 0.000 0.998 103 V CB 1.738 33.564 31.823 0.005 0.000 1.042 103 V HN 0.858 nan 8.190 nan 0.000 0.433 104 Q N 1.781 121.603 119.800 0.036 0.000 2.288 104 Q HA 0.625 4.965 4.340 0.001 0.000 0.254 104 Q C -0.045 175.988 176.000 0.055 0.000 0.932 104 Q CA -0.001 55.831 55.803 0.047 0.000 0.902 104 Q CB 1.284 30.042 28.738 0.033 0.000 1.203 104 Q HN 1.197 nan 8.270 nan 0.000 0.415 105 S N 3.081 118.824 115.700 0.072 0.000 2.667 105 S HA 0.420 4.890 4.470 0.001 0.000 0.292 105 S C -0.313 174.336 174.600 0.082 0.000 1.126 105 S CA -1.011 57.236 58.200 0.078 0.000 0.881 105 S CB 0.865 64.117 63.200 0.087 0.000 1.132 105 S HN 0.635 nan 8.310 nan 0.000 0.492 106 L N 2.810 124.082 121.223 0.082 0.000 2.388 106 L HA 0.263 4.604 4.340 0.001 0.000 0.252 106 L C 1.086 178.007 176.870 0.085 0.000 1.357 106 L CA 1.137 56.023 54.840 0.077 0.000 1.214 106 L CB -1.689 40.408 42.059 0.064 0.000 1.392 106 L HN 1.079 nan 8.230 nan 0.000 0.432 107 S N 1.337 117.091 115.700 0.091 0.000 3.514 107 S HA -0.208 4.262 4.470 0.001 0.000 0.634 107 S C 1.481 176.122 174.600 0.068 0.000 2.489 107 S CA 0.828 59.080 58.200 0.087 0.000 2.771 107 S CB -1.040 62.209 63.200 0.082 0.000 0.328 107 S HN 0.714 nan 8.310 nan 0.000 1.714 108 G N -0.344 108.472 108.800 0.026 0.000 2.421 108 G HA2 -0.000 3.960 3.960 0.001 0.000 0.217 108 G HA3 -0.000 3.960 3.960 0.001 0.000 0.217 108 G C 1.319 176.263 174.900 0.073 0.000 1.143 108 G CA 1.593 46.698 45.100 0.008 0.000 0.784 108 G HN 0.790 nan 8.290 nan 0.000 0.541 109 T N 0.960 115.579 114.554 0.108 0.000 2.821 109 T HA -0.018 4.332 4.350 0.001 0.000 0.267 109 T C 2.478 177.265 174.700 0.145 0.000 1.046 109 T CA 1.321 63.530 62.100 0.182 0.000 1.139 109 T CB -0.375 68.618 68.868 0.210 0.000 0.871 109 T HN 0.331 nan 8.240 nan 0.000 0.454 110 G N 1.232 110.103 108.800 0.119 0.000 2.421 110 G HA2 -0.039 3.921 3.960 0.001 0.000 0.216 110 G HA3 -0.039 3.921 3.960 0.001 0.000 0.216 110 G C 1.862 176.851 174.900 0.147 0.000 1.171 110 G CA 0.847 46.026 45.100 0.132 0.000 0.775 110 G HN 0.560 nan 8.290 nan 0.000 0.543 111 A N 0.352 123.244 122.820 0.120 0.000 1.908 111 A HA 0.017 4.338 4.320 0.001 0.000 0.218 111 A C 2.359 180.024 177.584 0.136 0.000 1.181 111 A CA 1.553 53.660 52.037 0.117 0.000 0.627 111 A CB -0.478 18.586 19.000 0.106 0.000 0.818 111 A HN 0.304 nan 8.150 nan 0.000 0.445 112 L N -0.614 120.696 121.223 0.144 0.000 2.083 112 L HA -0.174 4.166 4.340 0.001 0.000 0.209 112 L C 2.401 179.287 176.870 0.026 0.000 1.083 112 L CA 2.230 57.144 54.840 0.124 0.000 0.752 112 L CB -1.065 41.093 42.059 0.164 0.000 0.899 112 L HN 0.697 nan 8.230 nan 0.000 0.433 113 H N -0.963 118.092 119.070 -0.024 0.000 2.403 113 H HA -0.030 4.526 4.556 -0.001 0.000 0.298 113 H C 2.277 177.614 175.328 0.015 0.000 1.059 113 H CA 1.285 57.306 56.048 -0.045 0.000 1.363 113 H CB 0.367 30.117 29.762 -0.020 0.000 1.410 113 H HN 0.294 nan 8.280 nan 0.000 0.528 114 I N 0.435 120.981 120.570 -0.040 0.000 2.394 114 I HA -0.219 3.951 4.170 0.001 0.000 0.251 114 I C 2.486 178.595 176.117 -0.013 0.000 1.136 114 I CA 0.780 62.045 61.300 -0.058 0.000 1.425 114 I CB -0.134 37.882 38.000 0.027 0.000 1.079 114 I HN 0.173 nan 8.210 nan 0.000 0.425 115 S N 0.830 116.553 115.700 0.038 0.000 2.355 115 S HA -0.110 4.360 4.470 0.001 0.000 0.222 115 S C 2.304 176.931 174.600 0.045 0.000 1.031 115 S CA 1.285 59.515 58.200 0.050 0.000 0.993 115 S CB -0.313 63.024 63.200 0.228 0.000 0.859 115 S HN 0.532 nan 8.310 nan 0.000 0.453 116 A N 1.765 124.654 122.820 0.115 0.000 1.902 116 A HA -0.132 4.189 4.320 0.001 0.000 0.217 116 A C 2.008 179.669 177.584 0.129 0.000 1.181 116 A CA 2.017 54.185 52.037 0.218 0.000 0.623 116 A CB -0.541 18.437 19.000 -0.037 0.000 0.818 116 A HN 0.370 nan 8.150 nan 0.000 0.443 117 K N -0.785 119.573 120.400 -0.069 0.000 2.057 117 K HA -0.115 4.205 4.320 0.001 0.000 0.207 117 K C 1.598 178.225 176.600 0.045 0.000 1.049 117 K CA 1.652 57.892 56.287 -0.078 0.000 0.931 117 K CB -0.665 31.699 32.500 -0.226 0.000 0.714 117 K HN 0.354 nan 8.250 nan 0.000 0.440 118 F N -0.016 119.901 119.950 -0.054 0.000 2.102 118 F HA -0.128 4.394 4.527 -0.008 0.000 0.298 118 F C 1.519 177.421 175.800 0.170 0.000 1.105 118 F CA 1.484 59.520 58.000 0.060 0.000 1.239 118 F CB -0.282 38.712 39.000 -0.011 0.000 0.991 118 F HN -0.000 nan 8.300 nan 0.000 0.474 119 F N 0.546 120.720 119.950 0.373 0.000 2.186 119 F HA -0.144 4.387 4.527 0.007 0.000 0.299 119 F C 2.949 178.816 175.800 0.110 0.000 1.090 119 F CA 1.257 59.438 58.000 0.303 0.000 1.307 119 F CB -1.588 37.587 39.000 0.291 0.000 1.019 119 F HN 0.084 nan 8.300 nan 0.000 0.489 120 S N -0.502 115.328 115.700 0.218 0.000 2.423 120 S HA -0.190 4.280 4.470 0.001 0.000 0.231 120 S C 2.014 176.555 174.600 -0.098 0.000 1.014 120 S CA 1.096 59.337 58.200 0.068 0.000 0.965 120 S CB -0.479 62.750 63.200 0.048 0.000 0.785 120 S HN 0.421 nan 8.310 nan 0.000 0.495 121 K N -0.010 120.238 120.400 -0.254 0.000 2.044 121 K HA 0.120 4.440 4.320 0.001 0.000 0.204 121 K C 1.251 177.371 176.600 -0.801 0.000 1.049 121 K CA 1.258 57.188 56.287 -0.594 0.000 0.945 121 K CB -0.116 31.851 32.500 -0.888 0.000 0.724 121 K HN 0.457 nan 8.250 nan 0.000 0.440 122 F N -1.074 118.579 119.950 -0.495 0.000 2.500 122 F HA 0.266 4.787 4.527 -0.010 0.000 0.285 122 F C 0.468 175.688 175.800 -0.965 0.000 1.088 122 F CA -0.221 57.250 58.000 -0.880 0.000 1.432 122 F CB 0.274 38.404 39.000 -1.450 0.000 1.131 122 F HN -0.158 nan 8.300 nan 0.000 0.582 130 D N 0.924 121.388 120.400 0.107 0.000 2.346 130 D HA 0.006 4.647 4.640 0.001 0.000 0.206 130 D C 0.260 176.592 176.300 0.053 0.000 1.001 130 D CA 0.122 54.166 54.000 0.074 0.000 0.871 130 D CB 0.586 41.438 40.800 0.087 0.000 0.943 130 D HN 0.257 nan 8.370 nan 0.000 0.518 131 K N 1.116 121.547 120.400 0.052 0.000 2.350 131 K HA 0.286 4.607 4.320 0.001 0.000 0.279 131 K C 0.202 176.752 176.600 -0.083 0.000 1.027 131 K CA -0.288 55.988 56.287 -0.018 0.000 0.969 131 K CB 1.797 34.242 32.500 -0.093 0.000 0.954 131 K HN 0.085 nan 8.250 nan 0.000 0.474 132 L N 3.061 124.242 121.223 -0.071 0.000 2.349 132 L HA 0.179 4.519 4.340 0.001 0.000 0.275 132 L C -0.187 176.528 176.870 -0.259 0.000 1.115 132 L CA -0.817 53.920 54.840 -0.172 0.000 0.820 132 L CB 1.116 43.072 42.059 -0.171 0.000 1.135 132 L HN 0.306 nan 8.230 nan 0.000 0.445 133 V N 3.860 123.534 119.914 -0.399 0.000 2.318 133 V HA 0.187 4.308 4.120 0.001 0.000 0.271 133 V C -0.494 175.253 176.094 -0.578 0.000 1.030 133 V CA -0.552 61.441 62.300 -0.512 0.000 0.844 133 V CB 0.343 31.759 31.823 -0.678 0.000 1.015 133 V HN 0.368 nan 8.190 nan 0.000 0.460 134 Y N 5.496 125.429 120.300 -0.611 0.000 2.393 134 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 134 Y C 0.327 176.000 175.900 -0.378 0.000 1.029 134 Y CA -0.216 57.543 58.100 -0.567 0.000 1.239 134 Y CB 0.747 38.565 38.460 -1.070 0.000 1.170 134 Y HN 0.455 nan 8.280 nan 0.000 0.515 135 L N 3.101 124.149 121.223 -0.292 0.000 2.334 135 L HA 0.549 4.889 4.340 0.001 0.000 0.273 135 L C 0.281 176.687 176.870 -0.773 0.000 1.013 135 L CA -1.141 53.479 54.840 -0.367 0.000 0.816 135 L CB 1.792 43.702 42.059 -0.249 0.000 1.278 135 L HN 0.592 nan 8.230 nan 0.000 0.431 136 S N 1.036 116.177 115.700 -0.932 0.000 2.593 136 S HA 0.214 4.684 4.470 0.001 0.000 0.269 136 S C -0.330 173.995 174.600 -0.459 0.000 1.334 136 S CA -0.625 56.891 58.200 -1.140 0.000 1.015 136 S CB 1.168 63.913 63.200 -0.758 0.000 0.912 136 S HN 0.665 nan 8.310 nan 0.000 0.541 137 K N 2.429 122.660 120.400 -0.281 0.000 2.464 137 K HA 0.426 4.746 4.320 0.001 0.000 0.252 137 K C -2.683 173.950 176.600 0.055 0.000 1.000 137 K CA -2.145 54.096 56.287 -0.076 0.000 0.951 137 K CB 1.256 33.739 32.500 -0.029 0.000 1.183 137 K HN 0.529 nan 8.250 nan 0.000 0.445 138 P HA 0.337 nan 4.420 nan 0.000 0.310 138 P C -0.585 176.678 177.300 -0.062 0.000 1.309 138 P CA -0.370 62.699 63.100 -0.052 0.000 0.769 138 P CB 1.590 33.241 31.700 -0.081 0.000 1.327 139 T N -2.562 111.971 114.554 -0.036 0.000 2.671 139 T HA 0.336 4.687 4.350 0.001 0.000 0.300 139 T C -1.850 172.912 174.700 0.102 0.000 1.238 139 T CA -0.487 61.646 62.100 0.055 0.000 1.020 139 T CB 0.043 69.048 68.868 0.229 0.000 1.503 139 T HN 0.357 nan 8.240 nan 0.000 0.497 140 W N 2.600 123.887 121.300 -0.023 0.000 2.322 140 W HA 0.458 5.117 4.660 -0.001 0.000 0.328 140 W C 1.220 177.668 176.519 -0.118 0.000 1.395 140 W CA -0.180 57.060 57.345 -0.174 0.000 1.267 140 W CB -0.273 28.925 29.460 -0.438 0.000 1.259 140 W HN 0.813 nan 8.180 nan 0.000 0.560 141 A N 4.546 127.162 122.820 -0.339 0.000 1.997 141 A HA -0.330 3.991 4.320 0.001 0.000 0.221 141 A C 1.970 179.210 177.584 -0.574 0.000 1.172 141 A CA 2.161 53.969 52.037 -0.382 0.000 0.645 141 A CB -0.623 18.218 19.000 -0.266 0.000 0.813 141 A HN 0.855 nan 8.150 nan 0.000 0.454 142 N N -2.129 115.833 118.700 -1.230 0.000 2.422 142 N HA -0.049 4.691 4.740 0.001 0.000 0.181 142 N C 1.340 176.499 175.510 -0.585 0.000 1.080 142 N CA 0.164 52.577 53.050 -1.063 0.000 0.893 142 N CB -0.070 37.476 38.487 -1.569 0.000 0.973 142 N HN 0.772 nan 8.380 nan 0.000 0.456 143 H N 0.355 119.228 119.070 -0.328 0.000 2.319 143 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 143 H C 2.348 177.788 175.328 0.187 0.000 1.097 143 H CA 1.855 57.984 56.048 0.136 0.000 1.285 143 H CB 0.140 30.064 29.762 0.271 0.000 1.368 143 H HN 0.214 nan 8.280 nan 0.000 0.495 144 M N 0.197 119.907 119.600 0.183 0.000 2.067 144 M HA -0.170 4.310 4.480 0.001 0.000 0.260 144 M C 2.546 178.904 176.300 0.098 0.000 1.069 144 M CA 1.720 57.099 55.300 0.132 0.000 1.117 144 M CB -0.035 32.579 32.600 0.024 0.000 1.334 144 M HN 0.318 nan 8.290 nan 0.000 0.407 145 A N 0.522 123.337 122.820 -0.008 0.000 1.978 145 A HA -0.159 4.162 4.320 0.001 0.000 0.220 145 A C 1.979 179.544 177.584 -0.032 0.000 1.170 145 A CA 1.738 53.751 52.037 -0.041 0.000 0.636 145 A CB -1.112 17.823 19.000 -0.109 0.000 0.810 145 A HN 0.660 nan 8.150 nan 0.000 0.448 146 I N -1.936 118.601 120.570 -0.055 0.000 2.202 146 I HA -0.236 3.934 4.170 0.001 0.000 0.242 146 I C 2.194 178.195 176.117 -0.193 0.000 1.091 146 I CA 1.498 62.706 61.300 -0.152 0.000 1.368 146 I CB -0.477 37.360 38.000 -0.272 0.000 1.058 146 I HN 0.319 nan 8.210 nan 0.000 0.410 147 F N 0.975 120.976 119.950 0.084 0.000 2.293 147 F HA -0.076 4.452 4.527 0.002 0.000 0.297 147 F C 2.469 178.294 175.800 0.042 0.000 1.089 147 F CA 0.941 58.984 58.000 0.071 0.000 1.377 147 F CB -0.464 38.557 39.000 0.034 0.000 1.051 147 F HN 0.026 nan 8.300 nan 0.000 0.511 148 E N -0.169 120.132 120.200 0.169 0.000 2.285 148 E HA -0.168 4.183 4.350 0.001 0.000 0.194 148 E C 1.506 178.139 176.600 0.056 0.000 0.997 148 E CA 0.557 57.009 56.400 0.088 0.000 0.845 148 E CB -0.289 29.440 29.700 0.048 0.000 0.782 148 E HN 0.303 nan 8.360 nan 0.000 0.491 149 N N 0.746 119.474 118.700 0.047 0.000 2.381 149 N HA -0.145 4.596 4.740 0.001 0.000 0.182 149 N C 1.357 176.902 175.510 0.059 0.000 1.025 149 N CA 0.904 53.976 53.050 0.036 0.000 0.888 149 N CB 0.269 38.773 38.487 0.029 0.000 0.965 149 N HN 0.003 nan 8.380 nan 0.000 0.438 150 Q N -0.961 118.885 119.800 0.076 0.000 2.282 150 Q HA 0.278 4.619 4.340 0.001 0.000 0.206 150 Q C 0.733 176.773 176.000 0.067 0.000 0.878 150 Q CA 0.499 56.346 55.803 0.075 0.000 0.944 150 Q CB 0.415 29.206 28.738 0.088 0.000 1.100 150 Q HN 0.389 nan 8.270 nan 0.000 0.509 151 G N 1.205 110.042 108.800 0.061 0.000 2.137 151 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 151 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 151 G C -0.119 174.813 174.900 0.053 0.000 1.002 151 G CA -0.030 45.096 45.100 0.044 0.000 0.702 151 G HN 0.265 nan 8.290 nan 0.000 0.515 152 L N -0.266 121.009 121.223 0.086 0.000 2.307 152 L HA 0.556 4.896 4.340 0.001 0.000 0.282 152 L C 0.506 177.389 176.870 0.021 0.000 1.051 152 L CA -0.995 53.890 54.840 0.075 0.000 0.804 152 L CB 1.211 43.362 42.059 0.153 0.000 1.197 152 L HN -0.053 nan 8.230 nan 0.000 0.431 153 K N 1.545 121.926 120.400 -0.033 0.000 2.249 153 K HA 0.326 4.647 4.320 0.001 0.000 0.280 153 K C -0.007 176.494 176.600 -0.165 0.000 1.033 153 K CA -0.230 56.008 56.287 -0.082 0.000 0.946 153 K CB 1.113 33.562 32.500 -0.085 0.000 1.005 153 K HN 0.635 nan 8.250 nan 0.000 0.469 154 T N -0.633 113.809 114.554 -0.188 0.000 2.855 154 T HA 0.832 5.182 4.350 0.001 0.000 0.281 154 T C -0.233 174.245 174.700 -0.369 0.000 1.007 154 T CA -0.939 60.981 62.100 -0.299 0.000 1.009 154 T CB 1.849 70.588 68.868 -0.214 0.000 0.983 154 T HN 0.476 nan 8.240 nan 0.000 0.455 155 A N 1.755 124.212 122.820 -0.606 0.000 2.578 155 A HA 1.005 5.326 4.320 0.001 0.000 0.255 155 A C 0.194 177.504 177.584 -0.457 0.000 1.251 155 A CA -0.799 50.871 52.037 -0.611 0.000 0.882 155 A CB 1.453 19.805 19.000 -1.078 0.000 1.416 155 A HN 1.122 nan 8.150 nan 0.000 0.462 159 P HA 0.139 nan 4.420 nan 0.000 0.267 159 P C -0.780 176.602 177.300 0.137 0.000 1.205 159 P CA 0.667 63.851 63.100 0.140 0.000 0.765 159 P CB 0.625 32.408 31.700 0.139 0.000 0.828 160 Y N 2.274 122.538 120.300 -0.061 0.000 3.012 160 Y HA 0.267 4.818 4.550 0.002 0.000 0.236 160 Y C -0.330 175.565 175.900 -0.007 0.000 1.017 160 Y CA 0.073 58.102 58.100 -0.119 0.000 1.364 160 Y CB 0.155 38.473 38.460 -0.237 0.000 1.491 160 Y HN 0.352 nan 8.280 nan 0.000 0.435 161 W N 3.578 124.829 121.300 -0.081 0.000 2.342 161 W HA 0.613 5.273 4.660 0.001 0.000 0.310 161 W C -0.915 175.565 176.519 -0.065 0.000 1.128 161 W CA -0.544 56.733 57.345 -0.112 0.000 1.322 161 W CB 0.962 30.404 29.460 -0.029 0.000 1.251 161 W HN 0.198 nan 8.180 nan 0.000 0.439 162 A N 6.185 128.708 122.820 -0.495 0.000 2.539 162 A HA 0.010 4.330 4.320 0.001 0.000 0.306 162 A C 1.270 178.441 177.584 -0.688 0.000 1.392 162 A CA -0.103 51.675 52.037 -0.433 0.000 1.060 162 A CB -0.335 18.447 19.000 -0.363 0.000 1.134 162 A HN 0.901 nan 8.150 nan 0.000 0.542 163 N N 2.602 121.082 118.700 -0.367 0.000 2.005 163 N HA -0.274 4.466 4.740 0.001 0.000 0.199 163 N C 1.618 177.015 175.510 -0.189 0.000 1.054 163 N CA 2.126 55.081 53.050 -0.158 0.000 0.864 163 N CB -0.079 38.477 38.487 0.114 0.000 1.063 163 N HN 0.878 nan 8.380 nan 0.000 0.428 164 E N -1.091 119.021 120.200 -0.146 0.000 2.401 164 E HA -0.117 4.233 4.350 0.001 0.000 0.199 164 E C 1.097 177.586 176.600 -0.186 0.000 1.023 164 E CA 1.135 57.454 56.400 -0.134 0.000 0.859 164 E CB -0.100 29.544 29.700 -0.094 0.000 0.780 164 E HN 0.215 nan 8.360 nan 0.000 0.523 165 T N -0.185 114.209 114.554 -0.266 0.000 3.170 165 T HA 0.149 4.499 4.350 0.001 0.000 0.288 165 T C -0.181 174.289 174.700 -0.383 0.000 0.992 165 T CA -0.325 61.614 62.100 -0.270 0.000 0.909 165 T CB -0.179 68.557 68.868 -0.219 0.000 1.133 165 T HN 0.161 nan 8.240 nan 0.000 0.530 166 K N 1.926 121.982 120.400 -0.572 0.000 3.010 166 K HA -0.164 4.156 4.320 0.001 0.000 0.255 166 K C -0.026 176.093 176.600 -0.802 0.000 0.929 166 K CA 0.717 56.485 56.287 -0.865 0.000 0.687 166 K CB -1.793 30.439 32.500 -0.446 0.000 1.304 166 K HN 0.629 nan 8.250 nan 0.000 0.479 167 S N -0.911 114.347 115.700 -0.736 0.000 2.841 167 S HA 0.663 5.133 4.470 0.001 0.000 0.318 167 S C -0.580 173.733 174.600 -0.477 0.000 1.127 167 S CA -1.333 56.586 58.200 -0.469 0.000 0.883 167 S CB 1.472 64.495 63.200 -0.294 0.000 1.271 167 S HN 0.134 nan 8.310 nan 0.000 0.567 168 L N 1.891 122.909 121.223 -0.341 0.000 2.290 168 L HA 0.460 4.801 4.340 0.001 0.000 0.284 168 L C -0.293 176.415 176.870 -0.269 0.000 1.078 168 L CA 0.022 54.635 54.840 -0.379 0.000 0.815 168 L CB 0.614 42.458 42.059 -0.358 0.000 1.162 168 L HN 0.789 nan 8.230 nan 0.000 0.435 169 D N 4.567 124.820 120.400 -0.245 0.000 2.845 169 D HA -0.015 4.626 4.640 0.001 0.000 0.235 169 D C 1.362 177.660 176.300 -0.004 0.000 1.158 169 D CA 0.086 54.020 54.000 -0.110 0.000 0.990 169 D CB 0.104 40.862 40.800 -0.069 0.000 1.094 169 D HN 0.582 nan 8.370 nan 0.000 0.486 170 L N 1.924 123.132 121.223 -0.025 0.000 1.990 170 L HA -0.197 4.143 4.340 0.001 0.000 0.213 170 L C 1.857 178.751 176.870 0.040 0.000 1.072 170 L CA 1.507 56.360 54.840 0.022 0.000 0.755 170 L CB -0.506 41.519 42.059 -0.057 0.000 0.889 170 L HN 0.424 nan 8.230 nan 0.000 0.432 171 N N -0.124 118.580 118.700 0.006 0.000 2.061 171 N HA -0.182 4.558 4.740 0.001 0.000 0.193 171 N C 1.731 177.272 175.510 0.052 0.000 1.030 171 N CA 1.852 54.907 53.050 0.009 0.000 0.856 171 N CB -0.135 38.348 38.487 -0.007 0.000 1.023 171 N HN 0.473 nan 8.380 nan 0.000 0.424 172 G N -0.168 108.679 108.800 0.077 0.000 2.443 172 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 172 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 172 G C 1.287 176.321 174.900 0.224 0.000 1.131 172 G CA 0.059 45.230 45.100 0.117 0.000 0.775 172 G HN 0.327 nan 8.290 nan 0.000 0.547 173 F N 1.521 121.500 119.950 0.048 0.000 2.113 173 F HA 0.103 4.630 4.527 0.000 0.000 0.297 173 F C 2.396 178.182 175.800 -0.024 0.000 1.103 173 F CA 0.693 58.737 58.000 0.073 0.000 1.248 173 F CB -0.675 38.349 39.000 0.040 0.000 0.999 173 F HN 0.058 nan 8.300 nan 0.000 0.475 174 L N -0.008 121.262 121.223 0.078 0.000 2.141 174 L HA -0.220 4.120 4.340 0.001 0.000 0.209 174 L C 2.156 179.014 176.870 -0.020 0.000 1.094 174 L CA 1.560 56.345 54.840 -0.093 0.000 0.763 174 L CB -0.874 41.113 42.059 -0.120 0.000 0.908 174 L HN 0.205 nan 8.230 nan 0.000 0.437 175 N N 0.328 119.057 118.700 0.047 0.000 2.166 175 N HA -0.163 4.577 4.740 0.001 0.000 0.186 175 N C 1.829 177.385 175.510 0.077 0.000 1.019 175 N CA 1.331 54.412 53.050 0.051 0.000 0.856 175 N CB 0.013 38.538 38.487 0.064 0.000 0.993 175 N HN 0.273 nan 8.380 nan 0.000 0.426 176 A N 0.439 123.344 122.820 0.142 0.000 1.930 176 A HA -0.037 4.283 4.320 0.001 0.000 0.217 176 A C 2.175 179.820 177.584 0.102 0.000 1.175 176 A CA 1.035 53.182 52.037 0.184 0.000 0.627 176 A CB -0.715 18.490 19.000 0.340 0.000 0.815 176 A HN 0.406 nan 8.150 nan 0.000 0.443 177 I N -0.611 119.947 120.570 -0.019 0.000 2.361 177 I HA -0.237 3.934 4.170 0.001 0.000 0.251 177 I C 2.446 178.537 176.117 -0.043 0.000 1.133 177 I CA 0.984 62.117 61.300 -0.278 0.000 1.413 177 I CB -0.282 37.435 38.000 -0.471 0.000 1.073 177 I HN 0.308 nan 8.210 nan 0.000 0.424 178 Q N 0.596 120.385 119.800 -0.019 0.000 2.269 178 Q HA -0.047 4.293 4.340 0.001 0.000 0.201 178 Q C 1.793 177.817 176.000 0.041 0.000 0.946 178 Q CA 0.909 56.715 55.803 0.006 0.000 0.877 178 Q CB 0.046 28.775 28.738 -0.014 0.000 0.963 178 Q HN 0.374 nan 8.270 nan 0.000 0.472 179 K N -0.003 120.431 120.400 0.057 0.000 2.367 179 K HA 0.246 4.566 4.320 0.001 0.000 0.194 179 K C 0.412 177.069 176.600 0.096 0.000 1.027 179 K CA -0.020 56.311 56.287 0.073 0.000 1.075 179 K CB 0.381 32.930 32.500 0.080 0.000 0.845 179 K HN 0.011 nan 8.250 nan 0.000 0.529 180 A N 3.820 126.688 122.820 0.079 0.000 2.354 180 A HA 0.356 4.677 4.320 0.001 0.000 0.269 180 A C -2.226 175.469 177.584 0.185 0.000 1.109 180 A CA -1.247 50.822 52.037 0.053 0.000 0.800 180 A CB -0.118 18.688 19.000 -0.323 0.000 1.045 180 A HN -0.054 nan 8.150 nan 0.000 0.489 181 P HA 0.083 nan 4.420 nan 0.000 0.271 181 P C -0.316 177.137 177.300 0.255 0.000 1.216 181 P CA -0.038 63.170 63.100 0.180 0.000 0.776 181 P CB 0.465 32.253 31.700 0.146 0.000 0.881 182 E N 0.972 121.251 120.200 0.133 0.000 2.508 182 E HA 0.085 4.435 4.350 0.001 0.000 0.266 182 E C 1.222 177.895 176.600 0.122 0.000 1.010 182 E CA 1.115 57.538 56.400 0.039 0.000 0.955 182 E CB -0.307 29.373 29.700 -0.033 0.000 0.946 182 E HN 0.813 nan 8.360 nan 0.000 0.454 183 G N 2.115 110.985 108.800 0.117 0.000 2.168 183 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 183 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 183 G C 0.208 175.205 174.900 0.162 0.000 0.997 183 G CA 0.420 45.590 45.100 0.117 0.000 0.708 183 G HN 0.401 nan 8.290 nan 0.000 0.520 184 S N -0.058 115.853 115.700 0.352 0.000 2.603 184 S HA 0.605 5.075 4.470 0.001 0.000 0.268 184 S C 0.747 175.383 174.600 0.059 0.000 1.317 184 S CA -0.396 57.888 58.200 0.140 0.000 1.012 184 S CB 0.817 64.055 63.200 0.064 0.000 0.926 184 S HN 0.286 nan 8.310 nan 0.000 0.539 185 I N 2.725 123.227 120.570 -0.113 0.000 2.304 185 I HA 0.278 4.448 4.170 0.001 0.000 0.291 185 I C -0.833 175.169 176.117 -0.193 0.000 1.018 185 I CA -0.195 60.980 61.300 -0.209 0.000 1.260 185 I CB -0.210 37.484 38.000 -0.511 0.000 1.390 185 I HN 0.427 nan 8.210 nan 0.000 0.475 186 F N 5.697 125.556 119.950 -0.152 0.000 2.308 186 F HA 0.282 4.809 4.527 0.000 0.000 0.370 186 F C 0.426 176.189 175.800 -0.063 0.000 1.100 186 F CA -0.655 57.297 58.000 -0.079 0.000 1.108 186 F CB 1.286 40.191 39.000 -0.159 0.000 1.293 186 F HN 0.087 nan 8.300 nan 0.000 0.478 187 V N 6.223 126.141 119.914 0.005 0.000 2.397 187 V HA 0.111 4.231 4.120 0.001 0.000 0.262 187 V C 0.228 176.396 176.094 0.123 0.000 1.047 187 V CA -0.126 62.146 62.300 -0.047 0.000 1.003 187 V CB -0.244 31.408 31.823 -0.285 0.000 1.037 187 V HN 0.462 nan 8.190 nan 0.000 0.480 188 L N 5.056 126.335 121.223 0.093 0.000 2.331 188 L HA 0.566 4.907 4.340 0.001 0.000 0.275 188 L C 0.177 177.229 176.870 0.303 0.000 1.022 188 L CA -0.706 54.300 54.840 0.277 0.000 0.812 188 L CB 1.340 43.493 42.059 0.157 0.000 1.257 188 L HN 0.529 nan 8.230 nan 0.000 0.435 189 H N 1.483 120.809 119.070 0.428 0.000 2.723 189 H HA 0.127 4.684 4.556 0.002 0.000 0.294 189 H C 0.487 176.162 175.328 0.579 0.000 1.079 189 H CA -0.361 55.941 56.048 0.423 0.000 1.411 189 H CB 1.631 31.609 29.762 0.360 0.000 1.439 189 H HN 0.728 nan 8.280 nan 0.000 0.474 190 S N 2.569 118.594 115.700 0.541 0.000 2.374 190 S HA -0.121 4.349 4.470 0.001 0.000 0.227 190 S C 1.120 175.990 174.600 0.450 0.000 1.037 190 S CA 1.342 59.802 58.200 0.434 0.000 1.024 190 S CB -0.080 63.250 63.200 0.217 0.000 0.861 190 S HN 0.860 nan 8.310 nan 0.000 0.456 191 C N -2.946 116.634 119.300 0.466 0.000 3.231 191 C HA 0.746 5.206 4.460 0.001 0.000 0.343 191 C C -0.214 175.017 174.990 0.402 0.000 1.349 191 C CA -1.064 58.219 59.018 0.441 0.000 1.209 191 C CB 0.838 28.764 27.740 0.310 0.000 1.475 191 C HN 1.210 nan 8.230 nan 0.000 0.460 192 A N 1.153 124.169 122.820 0.328 0.000 2.416 192 A HA -0.106 4.214 4.320 0.001 0.000 0.293 192 A C 0.265 177.989 177.584 0.233 0.000 1.452 192 A CA 1.245 53.409 52.037 0.211 0.000 0.738 192 A CB -2.266 16.799 19.000 0.109 0.000 1.123 192 A HN 2.211 nan 8.150 nan 0.000 0.389 193 H N 1.397 120.572 119.070 0.174 0.000 3.187 193 H HA 0.062 4.619 4.556 0.001 0.000 0.286 193 H C 0.399 175.712 175.328 -0.025 0.000 0.944 193 H CA 1.364 57.423 56.048 0.019 0.000 1.429 193 H CB 0.360 30.101 29.762 -0.036 0.000 1.483 193 H HN 0.704 nan 8.280 nan 0.000 0.555 194 N N 7.654 126.199 118.700 -0.258 0.000 2.426 194 N HA 0.089 4.830 4.740 0.001 0.000 0.275 194 N C -1.921 173.281 175.510 -0.513 0.000 1.019 194 N CA -1.961 51.010 53.050 -0.131 0.000 0.941 194 N CB 1.768 40.341 38.487 0.143 0.000 1.123 194 N HN 0.374 nan 8.380 nan 0.000 0.486 195 P HA -0.049 nan 4.420 nan 0.000 0.219 195 P C 1.116 178.194 177.300 -0.370 0.000 1.154 195 P CA 1.190 64.060 63.100 -0.384 0.000 0.826 195 P CB 0.112 31.562 31.700 -0.416 0.000 0.795 196 T N -3.605 110.687 114.554 -0.438 0.000 2.867 196 T HA 0.060 4.411 4.350 0.001 0.000 0.268 196 T C 1.765 176.488 174.700 0.038 0.000 1.057 196 T CA 1.399 63.209 62.100 -0.482 0.000 1.136 196 T CB -1.611 67.031 68.868 -0.377 0.000 0.874 196 T HN 0.251 nan 8.240 nan 0.000 0.466 197 G N 0.799 109.710 108.800 0.185 0.000 2.153 197 G HA2 -0.192 3.769 3.960 0.001 0.000 0.252 197 G HA3 -0.192 3.769 3.960 0.001 0.000 0.252 197 G C -0.216 174.825 174.900 0.235 0.000 0.994 197 G CA 0.322 45.548 45.100 0.210 0.000 0.698 197 G HN 0.809 nan 8.290 nan 0.000 0.521 198 L N 1.082 122.462 121.223 0.263 0.000 2.296 198 L HA 0.784 5.124 4.340 0.001 0.000 0.286 198 L C -0.918 176.083 176.870 0.219 0.000 1.023 198 L CA -0.934 54.040 54.840 0.223 0.000 0.812 198 L CB 1.502 43.708 42.059 0.245 0.000 1.223 198 L HN 0.079 nan 8.230 nan 0.000 0.421 199 D N 5.521 126.033 120.400 0.186 0.000 2.575 199 D HA 0.510 5.150 4.640 0.001 0.000 0.236 199 D C -2.549 173.787 176.300 0.061 0.000 1.075 199 D CA -0.972 53.160 54.000 0.219 0.000 0.860 199 D CB 1.822 42.816 40.800 0.322 0.000 1.475 199 D HN 0.348 nan 8.370 nan 0.000 0.474 200 P HA 0.102 nan 4.420 nan 0.000 0.275 200 P C 0.117 177.354 177.300 -0.105 0.000 1.228 200 P CA -0.287 62.660 63.100 -0.255 0.000 0.786 200 P CB 0.473 31.793 31.700 -0.633 0.000 0.927 201 T N -1.279 113.256 114.554 -0.031 0.000 2.726 201 T HA 0.083 4.434 4.350 0.001 0.000 0.294 201 T C 1.459 176.266 174.700 0.178 0.000 1.013 201 T CA -0.239 61.901 62.100 0.066 0.000 0.996 201 T CB -0.294 68.587 68.868 0.022 0.000 1.016 201 T HN 0.281 nan 8.240 nan 0.000 0.529 202 S N 0.739 116.516 115.700 0.128 0.000 2.370 202 S HA -0.140 4.330 4.470 0.001 0.000 0.226 202 S C 1.965 176.717 174.600 0.253 0.000 1.033 202 S CA 1.591 59.860 58.200 0.115 0.000 1.011 202 S CB -0.583 62.428 63.200 -0.315 0.000 0.852 202 S HN 0.818 nan 8.310 nan 0.000 0.457 203 E N 1.352 121.625 120.200 0.122 0.000 2.153 203 E HA -0.096 4.255 4.350 0.001 0.000 0.194 203 E C 2.230 178.888 176.600 0.096 0.000 0.988 203 E CA 0.948 57.410 56.400 0.102 0.000 0.811 203 E CB -0.220 29.506 29.700 0.043 0.000 0.746 203 E HN 0.570 nan 8.360 nan 0.000 0.466 204 Q N -1.365 118.474 119.800 0.065 0.000 2.123 204 Q HA -0.083 4.258 4.340 0.001 0.000 0.199 204 Q C 1.746 177.757 176.000 0.017 0.000 0.966 204 Q CA 0.863 56.653 55.803 -0.022 0.000 0.845 204 Q CB -0.186 28.483 28.738 -0.115 0.000 0.907 204 Q HN 0.416 nan 8.270 nan 0.000 0.439 205 W N 0.000 121.365 121.300 0.107 0.000 2.374 205 W HA -0.176 4.485 4.660 0.001 0.000 0.288 205 W C 2.023 178.592 176.519 0.083 0.000 1.218 205 W CA 0.437 57.866 57.345 0.141 0.000 1.245 205 W CB 0.103 29.744 29.460 0.301 0.000 1.126 205 W HN -0.054 nan 8.180 nan 0.000 0.545 206 V N 0.194 120.311 119.914 0.339 0.000 2.295 206 V HA -0.346 3.775 4.120 0.001 0.000 0.246 206 V C 2.021 178.170 176.094 0.091 0.000 1.049 206 V CA 2.015 64.430 62.300 0.191 0.000 1.024 206 V CB -1.050 30.868 31.823 0.159 0.000 0.648 206 V HN 0.252 nan 8.190 nan 0.000 0.447 207 Q N -0.496 119.330 119.800 0.044 0.000 2.119 207 Q HA -0.112 4.228 4.340 0.001 0.000 0.201 207 Q C 2.254 178.194 176.000 -0.100 0.000 0.972 207 Q CA 1.637 57.417 55.803 -0.037 0.000 0.847 207 Q CB -0.229 28.469 28.738 -0.066 0.000 0.903 207 Q HN 0.588 nan 8.270 nan 0.000 0.433 208 I N -0.040 120.459 120.570 -0.120 0.000 2.252 208 I HA -0.238 3.933 4.170 0.001 0.000 0.245 208 I C 2.108 178.155 176.117 -0.116 0.000 1.102 208 I CA 0.866 62.011 61.300 -0.260 0.000 1.385 208 I CB -0.174 37.614 38.000 -0.353 0.000 1.064 208 I HN 0.031 nan 8.210 nan 0.000 0.414 209 V N 0.391 120.341 119.914 0.060 0.000 2.548 209 V HA -0.231 3.889 4.120 0.001 0.000 0.249 209 V C 1.878 177.969 176.094 -0.005 0.000 1.055 209 V CA 1.682 64.023 62.300 0.068 0.000 1.065 209 V CB -0.647 31.255 31.823 0.133 0.000 0.681 209 V HN 0.354 nan 8.190 nan 0.000 0.462 210 D N 0.527 120.917 120.400 -0.018 0.000 2.219 210 D HA -0.067 4.574 4.640 0.001 0.000 0.205 210 D C 2.126 178.381 176.300 -0.075 0.000 0.970 210 D CA 1.436 55.414 54.000 -0.037 0.000 0.851 210 D CB -0.087 40.696 40.800 -0.028 0.000 0.943 210 D HN 0.455 nan 8.370 nan 0.000 0.488 211 A N 0.111 122.862 122.820 -0.114 0.000 1.935 211 A HA 0.003 4.323 4.320 0.001 0.000 0.214 211 A C 2.259 179.745 177.584 -0.163 0.000 1.178 211 A CA 0.370 52.317 52.037 -0.150 0.000 0.640 211 A CB -0.418 18.459 19.000 -0.205 0.000 0.825 211 A HN 0.153 nan 8.150 nan 0.000 0.447 212 I N -0.082 120.390 120.570 -0.163 0.000 2.286 212 I HA -0.260 3.910 4.170 0.001 0.000 0.248 212 I C 2.884 178.936 176.117 -0.108 0.000 1.115 212 I CA 1.074 62.296 61.300 -0.131 0.000 1.392 212 I CB -0.206 37.724 38.000 -0.117 0.000 1.065 212 I HN 0.353 nan 8.210 nan 0.000 0.418 213 A N 0.580 123.353 122.820 -0.079 0.000 1.929 213 A HA -0.174 4.147 4.320 0.001 0.000 0.216 213 A C 2.495 180.018 177.584 -0.101 0.000 1.176 213 A CA 1.776 53.774 52.037 -0.065 0.000 0.628 213 A CB -0.702 18.278 19.000 -0.033 0.000 0.816 213 A HN 0.508 nan 8.150 nan 0.000 0.444 214 S N -0.419 115.212 115.700 -0.116 0.000 2.368 214 S HA -0.086 4.384 4.470 0.001 0.000 0.224 214 S C 1.606 176.101 174.600 -0.176 0.000 1.029 214 S CA 1.291 59.420 58.200 -0.119 0.000 0.988 214 S CB -0.199 62.939 63.200 -0.102 0.000 0.838 214 S HN 0.356 nan 8.310 nan 0.000 0.462 215 K N 1.468 121.695 120.400 -0.288 0.000 2.458 215 K HA 0.204 4.524 4.320 0.001 0.000 0.194 215 K C -0.057 176.189 176.600 -0.589 0.000 1.024 215 K CA -0.036 55.956 56.287 -0.492 0.000 1.108 215 K CB -0.469 31.577 32.500 -0.757 0.000 0.846 215 K HN 0.452 nan 8.250 nan 0.000 0.518 216 N N 2.160 120.657 118.700 -0.338 0.000 2.735 216 N HA -0.183 4.557 4.740 0.001 0.000 0.248 216 N C -0.528 174.889 175.510 -0.155 0.000 1.083 216 N CA 0.716 53.650 53.050 -0.194 0.000 0.703 216 N CB -1.106 37.304 38.487 -0.130 0.000 1.005 216 N HN 0.359 nan 8.380 nan 0.000 0.550 217 H N 0.327 119.371 119.070 -0.043 0.000 2.505 217 H HA 0.392 4.948 4.556 0.000 0.000 0.355 217 H C 0.937 176.278 175.328 0.021 0.000 1.179 217 H CA -0.099 55.941 56.048 -0.012 0.000 1.343 217 H CB 0.869 30.590 29.762 -0.069 0.000 1.501 217 H HN 0.080 nan 8.280 nan 0.000 0.569 218 I N 1.503 122.189 120.570 0.192 0.000 2.307 218 I HA 0.253 4.424 4.170 0.001 0.000 0.289 218 I C 0.342 176.541 176.117 0.137 0.000 1.021 218 I CA -0.415 60.975 61.300 0.151 0.000 1.224 218 I CB 0.922 38.970 38.000 0.080 0.000 1.376 218 I HN 0.487 nan 8.210 nan 0.000 0.470 219 A N 7.710 130.623 122.820 0.155 0.000 2.320 219 A HA 0.602 4.923 4.320 0.001 0.000 0.287 219 A C -0.644 176.992 177.584 0.087 0.000 1.181 219 A CA -0.359 51.700 52.037 0.036 0.000 0.831 219 A CB 0.498 19.472 19.000 -0.042 0.000 1.102 219 A HN 0.759 nan 8.150 nan 0.000 0.513 220 L N 3.335 124.546 121.223 -0.019 0.000 2.316 220 L HA 0.613 4.953 4.340 0.001 0.000 0.280 220 L C -1.557 175.319 176.870 0.010 0.000 1.006 220 L CA -0.575 54.343 54.840 0.130 0.000 0.836 220 L CB 0.489 42.628 42.059 0.132 0.000 1.221 220 L HN 0.643 nan 8.230 nan 0.000 0.418 221 F N 3.236 123.297 119.950 0.185 0.000 2.375 221 F HA 0.206 4.732 4.527 -0.001 0.000 0.362 221 F C 0.511 176.368 175.800 0.094 0.000 1.129 221 F CA -0.459 57.616 58.000 0.125 0.000 1.154 221 F CB 0.601 39.629 39.000 0.046 0.000 1.205 221 F HN 0.446 nan 8.300 nan 0.000 0.513 222 D N 3.078 123.605 120.400 0.212 0.000 2.374 222 D HA 0.083 4.724 4.640 0.001 0.000 0.240 222 D C -0.305 176.060 176.300 0.109 0.000 1.229 222 D CA 0.045 54.120 54.000 0.126 0.000 0.895 222 D CB 0.555 41.386 40.800 0.053 0.000 1.046 222 D HN 0.380 nan 8.370 nan 0.000 0.498 223 T N 3.297 117.884 114.554 0.056 0.000 3.262 223 T HA 0.501 4.852 4.350 0.001 0.000 0.374 223 T C 0.876 175.518 174.700 -0.096 0.000 1.504 223 T CA -0.581 61.524 62.100 0.009 0.000 1.158 223 T CB 1.166 70.005 68.868 -0.048 0.000 1.157 223 T HN 0.349 nan 8.240 nan 0.000 0.644 224 A N 1.263 124.010 122.820 -0.121 0.000 2.303 224 A HA 0.342 4.662 4.320 0.001 0.000 0.217 224 A C 0.402 177.698 177.584 -0.480 0.000 1.205 224 A CA 0.091 51.921 52.037 -0.344 0.000 0.875 224 A CB 0.019 18.718 19.000 -0.502 0.000 0.910 224 A HN 0.681 nan 8.150 nan 0.000 0.501 225 Y N -0.154 120.182 120.300 0.059 0.000 2.721 225 Y HA 0.282 4.833 4.550 0.002 0.000 0.251 225 Y C 0.565 176.575 175.900 0.182 0.000 1.136 225 Y CA -0.853 57.351 58.100 0.175 0.000 1.142 225 Y CB 0.109 38.669 38.460 0.166 0.000 1.212 225 Y HN 0.322 nan 8.280 nan 0.000 0.565 226 Q N 0.844 120.741 119.800 0.161 0.000 2.244 226 Q HA 0.332 4.672 4.340 0.001 0.000 0.276 226 Q C 1.008 177.021 176.000 0.022 0.000 1.122 226 Q CA 1.383 57.230 55.803 0.073 0.000 0.920 226 Q CB 0.160 28.884 28.738 -0.024 0.000 1.186 226 Q HN 0.826 nan 8.270 nan 0.000 0.393 227 G N 3.377 112.168 108.800 -0.015 0.000 2.231 227 G HA2 -0.238 3.722 3.960 0.001 0.000 0.206 227 G HA3 -0.238 3.722 3.960 0.001 0.000 0.206 227 G C 0.112 174.886 174.900 -0.210 0.000 0.996 227 G CA -0.172 44.813 45.100 -0.191 0.000 0.645 227 G HN 0.634 nan 8.290 nan 0.000 0.498 228 F N 1.507 121.485 119.950 0.047 0.000 2.727 228 F HA 0.613 5.140 4.527 -0.000 0.000 0.302 228 F C 2.324 178.139 175.800 0.025 0.000 1.097 228 F CA 1.131 59.159 58.000 0.047 0.000 1.330 228 F CB 0.500 39.578 39.000 0.130 0.000 1.084 228 F HN 0.335 nan 8.300 nan 0.000 0.578 229 A N -0.378 122.559 122.820 0.195 0.000 1.887 229 A HA -0.010 4.310 4.320 0.001 0.000 0.210 229 A C 2.150 179.792 177.584 0.096 0.000 1.221 229 A CA 1.780 53.907 52.037 0.150 0.000 0.635 229 A CB -0.849 18.254 19.000 0.172 0.000 0.881 229 A HN 0.291 nan 8.150 nan 0.000 0.456 230 T N -6.003 108.584 114.554 0.054 0.000 2.978 230 T HA 0.460 4.811 4.350 0.001 0.000 0.248 230 T C 1.334 176.020 174.700 -0.023 0.000 1.018 230 T CA 1.233 63.345 62.100 0.020 0.000 1.026 230 T CB 0.730 69.604 68.868 0.010 0.000 1.032 230 T HN 1.663 nan 8.240 nan 0.000 0.485 231 G N 1.986 110.745 108.800 -0.069 0.000 2.229 231 G HA2 -0.060 3.901 3.960 0.001 0.000 0.189 231 G HA3 -0.060 3.901 3.960 0.001 0.000 0.189 231 G C -0.415 174.375 174.900 -0.185 0.000 1.000 231 G CA 0.050 45.072 45.100 -0.130 0.000 0.663 231 G HN 0.932 nan 8.290 nan 0.000 0.493 232 D N 0.289 120.591 120.400 -0.164 0.000 2.879 232 D HA 0.449 5.090 4.640 0.001 0.000 0.236 232 D C 1.351 177.534 176.300 -0.194 0.000 1.171 232 D CA -0.786 53.084 54.000 -0.216 0.000 0.868 232 D CB 1.402 42.094 40.800 -0.180 0.000 1.598 232 D HN 0.071 nan 8.370 nan 0.000 0.497 233 L N 0.981 122.045 121.223 -0.266 0.000 2.079 233 L HA -0.189 4.151 4.340 0.001 0.000 0.210 233 L C 1.736 178.537 176.870 -0.115 0.000 1.081 233 L CA 1.301 56.026 54.840 -0.190 0.000 0.752 233 L CB -0.323 41.608 42.059 -0.213 0.000 0.896 233 L HN 0.454 nan 8.230 nan 0.000 0.433 234 D N -0.040 120.291 120.400 -0.116 0.000 2.117 234 D HA -0.140 4.501 4.640 0.001 0.000 0.198 234 D C 2.252 178.539 176.300 -0.023 0.000 0.982 234 D CA 1.012 54.975 54.000 -0.061 0.000 0.828 234 D CB -0.013 40.752 40.800 -0.058 0.000 0.967 234 D HN 0.142 nan 8.370 nan 0.000 0.464 235 K N 0.753 121.136 120.400 -0.028 0.000 2.097 235 K HA -0.082 4.239 4.320 0.001 0.000 0.205 235 K C 1.343 177.967 176.600 0.039 0.000 1.050 235 K CA 0.738 57.028 56.287 0.004 0.000 0.938 235 K CB -0.285 32.206 32.500 -0.016 0.000 0.718 235 K HN 0.121 nan 8.250 nan 0.000 0.442 236 D N 0.272 120.681 120.400 0.015 0.000 2.347 236 D HA -0.030 4.610 4.640 0.001 0.000 0.215 236 D C 1.157 177.464 176.300 0.012 0.000 0.976 236 D CA 0.484 54.511 54.000 0.044 0.000 0.884 236 D CB 0.180 41.001 40.800 0.036 0.000 0.915 236 D HN 0.141 nan 8.370 nan 0.000 0.526 237 A N -0.652 122.151 122.820 -0.029 0.000 2.308 237 A HA 0.022 4.343 4.320 0.001 0.000 0.217 237 A C 1.628 179.125 177.584 -0.145 0.000 1.216 237 A CA -0.296 51.675 52.037 -0.111 0.000 0.864 237 A CB -0.491 18.438 19.000 -0.120 0.000 0.902 237 A HN 0.235 nan 8.150 nan 0.000 0.499 238 Y N 1.013 121.204 120.300 -0.180 0.000 2.114 238 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 238 Y C 2.441 178.132 175.900 -0.348 0.000 1.165 238 Y CA 1.935 59.917 58.100 -0.197 0.000 1.148 238 Y CB -0.364 38.029 38.460 -0.112 0.000 0.972 238 Y HN 0.329 nan 8.280 nan 0.000 0.504 239 A N -0.701 121.804 122.820 -0.525 0.000 1.933 239 A HA -0.141 4.180 4.320 0.001 0.000 0.218 239 A C 2.308 179.278 177.584 -1.024 0.000 1.175 239 A CA 1.970 53.407 52.037 -0.999 0.000 0.628 239 A CB -1.268 16.791 19.000 -1.568 0.000 0.814 239 A HN 0.372 nan 8.150 nan 0.000 0.444 240 V N 0.381 119.684 119.914 -1.019 0.000 2.358 240 V HA -0.136 3.984 4.120 0.001 0.000 0.246 240 V C 1.179 176.842 176.094 -0.719 0.000 1.047 240 V CA 1.090 62.624 62.300 -1.277 0.000 1.035 240 V CB -0.726 30.585 31.823 -0.854 0.000 0.658 240 V HN 0.467 nan 8.190 nan 0.000 0.452 241 R N 0.718 120.923 120.500 -0.491 0.000 2.399 241 R HA 0.193 4.533 4.340 0.001 0.000 0.324 241 R C 0.859 176.965 176.300 -0.324 0.000 1.030 241 R CA 0.722 56.645 56.100 -0.295 0.000 0.984 241 R CB 0.119 30.288 30.300 -0.218 0.000 0.961 241 R HN 0.561 nan 8.270 nan 0.000 0.433 242 E N 1.449 121.623 120.200 -0.043 0.000 3.491 242 E HA -0.171 4.179 4.350 0.001 0.000 0.143 242 E C 0.341 176.925 176.600 -0.026 0.000 0.620 242 E CA 0.339 56.712 56.400 -0.044 0.000 2.973 242 E CB -0.662 28.996 29.700 -0.070 0.000 1.272 242 E HN 0.488 nan 8.360 nan 0.000 0.762 243 K N 0.259 120.648 120.400 -0.018 0.000 2.323 243 K HA 0.137 4.458 4.320 0.001 0.000 0.197 243 K C 1.084 177.691 176.600 0.012 0.000 1.043 243 K CA 0.598 56.883 56.287 -0.003 0.000 0.997 243 K CB 0.430 32.929 32.500 -0.001 0.000 0.807 243 K HN 0.037 nan 8.250 nan 0.000 0.497 244 L N 0.806 122.049 121.223 0.034 0.000 2.653 244 L HA 0.132 4.473 4.340 0.001 0.000 0.231 244 L C 1.869 178.760 176.870 0.035 0.000 1.153 244 L CA 0.779 55.648 54.840 0.048 0.000 0.933 244 L CB -0.137 41.982 42.059 0.099 0.000 1.175 244 L HN 0.003 nan 8.230 nan 0.000 0.473 245 S N 0.111 115.819 115.700 0.014 0.000 2.402 245 S HA -0.170 4.301 4.470 0.001 0.000 0.233 245 S C 1.654 176.253 174.600 -0.002 0.000 1.030 245 S CA 2.096 60.294 58.200 -0.002 0.000 1.003 245 S CB -0.042 63.148 63.200 -0.017 0.000 0.813 245 S HN 0.608 nan 8.310 nan 0.000 0.477 246 T N -2.147 112.408 114.554 0.000 0.000 3.200 246 T HA 0.489 4.839 4.350 0.001 0.000 0.284 246 T C 0.835 175.536 174.700 0.002 0.000 1.009 246 T CA -0.027 62.072 62.100 -0.001 0.000 0.907 246 T CB 0.738 69.602 68.868 -0.006 0.000 1.120 246 T HN 0.145 nan 8.240 nan 0.000 0.534 247 V N -0.121 119.799 119.914 0.010 0.000 2.950 247 V HA 0.447 4.568 4.120 0.001 0.000 0.231 247 V C 0.722 176.830 176.094 0.024 0.000 1.205 247 V CA 0.099 62.404 62.300 0.008 0.000 1.239 247 V CB 0.544 32.368 31.823 0.003 0.000 1.050 247 V HN 0.455 nan 8.190 nan 0.000 0.498 248 S N -0.774 114.957 115.700 0.051 0.000 2.607 248 S HA 0.594 5.065 4.470 0.001 0.000 0.273 248 S C -2.953 171.722 174.600 0.125 0.000 1.148 248 S CA -0.708 57.543 58.200 0.086 0.000 0.833 248 S CB 2.345 65.607 63.200 0.103 0.000 1.130 248 S HN 0.093 nan 8.310 nan 0.000 0.470 249 P HA 0.309 nan 4.420 nan 0.000 0.276 249 P C -1.308 176.177 177.300 0.309 0.000 1.235 249 P CA -0.360 62.846 63.100 0.177 0.000 0.772 249 P CB 0.463 32.289 31.700 0.210 0.000 0.871 250 V N 5.272 125.320 119.914 0.223 0.000 2.350 250 V HA 0.286 4.407 4.120 0.001 0.000 0.276 250 V C -0.129 176.174 176.094 0.348 0.000 1.028 250 V CA -0.291 62.227 62.300 0.364 0.000 0.860 250 V CB -0.267 31.753 31.823 0.328 0.000 0.990 250 V HN 0.358 nan 8.190 nan 0.000 0.453 251 F N 4.005 124.109 119.950 0.256 0.000 2.404 251 F HA 0.567 5.093 4.527 -0.001 0.000 0.345 251 F C 0.269 176.226 175.800 0.261 0.000 1.110 251 F CA -0.688 57.447 58.000 0.225 0.000 1.130 251 F CB 1.572 40.711 39.000 0.231 0.000 1.129 251 F HN 0.154 nan 8.300 nan 0.000 0.500 252 V N 2.986 123.102 119.914 0.338 0.000 2.409 252 V HA 0.235 4.355 4.120 0.001 0.000 0.290 252 V C -0.837 175.352 176.094 0.158 0.000 1.017 252 V CA -0.844 61.591 62.300 0.224 0.000 0.841 252 V CB 1.472 33.311 31.823 0.027 0.000 1.003 252 V HN 0.848 nan 8.190 nan 0.000 0.426 253 C N 5.144 124.541 119.300 0.162 0.000 2.200 253 C HA 0.419 4.880 4.460 0.001 0.000 0.328 253 C C 0.458 175.462 174.990 0.023 0.000 1.148 253 C CA -0.515 58.571 59.018 0.113 0.000 1.624 253 C CB -0.381 27.452 27.740 0.154 0.000 2.167 253 C HN 0.889 nan 8.230 nan 0.000 0.484 254 Q N 2.325 122.111 119.800 -0.025 0.000 2.257 254 Q HA 0.488 4.828 4.340 0.001 0.000 0.255 254 Q C -0.260 175.633 176.000 -0.177 0.000 0.920 254 Q CA 0.143 55.860 55.803 -0.143 0.000 0.927 254 Q CB 1.183 29.817 28.738 -0.174 0.000 1.229 254 Q HN 0.747 nan 8.270 nan 0.000 0.433 255 S N 2.961 118.479 115.700 -0.303 0.000 2.536 255 S HA 0.574 5.044 4.470 0.001 0.000 0.298 255 S C -0.829 173.509 174.600 -0.436 0.000 1.083 255 S CA -0.545 57.501 58.200 -0.256 0.000 0.995 255 S CB 0.651 63.719 63.200 -0.219 0.000 1.058 255 S HN 0.649 nan 8.310 nan 0.000 0.488 256 F N 2.059 121.970 119.950 -0.065 0.000 2.724 256 F HA 0.415 4.942 4.527 -0.001 0.000 0.310 256 F C 1.822 177.544 175.800 -0.130 0.000 1.107 256 F CA 0.028 57.991 58.000 -0.063 0.000 1.218 256 F CB 0.072 39.019 39.000 -0.088 0.000 1.042 256 F HN 0.713 nan 8.300 nan 0.000 0.540 257 A N 0.377 123.163 122.820 -0.058 0.000 1.898 257 A HA -0.152 4.168 4.320 0.001 0.000 0.216 257 A C 2.072 179.274 177.584 -0.637 0.000 1.181 257 A CA 1.778 53.665 52.037 -0.250 0.000 0.620 257 A CB -0.177 18.756 19.000 -0.112 0.000 0.819 257 A HN 0.290 nan 8.150 nan 0.000 0.442 258 K N 0.065 120.268 120.400 -0.328 0.000 2.121 258 K HA -0.028 4.292 4.320 0.001 0.000 0.203 258 K C 1.757 178.576 176.600 0.366 0.000 1.041 258 K CA 1.074 57.284 56.287 -0.129 0.000 0.969 258 K CB -0.236 32.163 32.500 -0.169 0.000 0.799 258 K HN 0.595 nan 8.250 nan 0.000 0.456 259 N N 1.042 119.985 118.700 0.405 0.000 2.309 259 N HA -0.092 4.648 4.740 0.001 0.000 0.182 259 N C 1.194 177.025 175.510 0.534 0.000 1.018 259 N CA 1.575 54.871 53.050 0.410 0.000 0.876 259 N CB -0.213 38.451 38.487 0.296 0.000 0.972 259 N HN 0.135 nan 8.380 nan 0.000 0.434 260 A N -1.035 122.026 122.820 0.403 0.000 2.390 260 A HA 0.597 4.918 4.320 0.001 0.000 0.232 260 A C 1.387 179.027 177.584 0.093 0.000 1.233 260 A CA 0.171 52.357 52.037 0.249 0.000 0.907 260 A CB -0.473 18.510 19.000 -0.028 0.000 0.967 260 A HN 0.549 nan 8.150 nan 0.000 0.512 261 G N -0.279 108.540 108.800 0.032 0.000 2.249 261 G HA2 -0.267 3.694 3.960 0.001 0.000 0.273 261 G HA3 -0.267 3.694 3.960 0.001 0.000 0.273 261 G C 0.662 175.513 174.900 -0.082 0.000 1.036 261 G CA 0.663 45.727 45.100 -0.062 0.000 0.824 261 G HN 0.237 nan 8.290 nan 0.000 0.504 262 M N -1.583 117.921 119.600 -0.160 0.000 2.506 262 M HA 0.140 4.620 4.480 0.001 0.000 0.260 262 M C 2.149 178.481 176.300 0.052 0.000 1.104 262 M CA 0.456 55.734 55.300 -0.038 0.000 1.112 262 M CB -1.134 31.448 32.600 -0.030 0.000 1.401 262 M HN 0.446 nan 8.290 nan 0.000 0.473 263 Y N 0.676 121.048 120.300 0.121 0.000 1.575 263 Y HA -0.394 4.156 4.550 0.001 0.000 0.124 263 Y C 2.243 178.215 175.900 0.119 0.000 0.763 263 Y CA 2.103 60.274 58.100 0.119 0.000 0.687 263 Y CB -2.111 36.422 38.460 0.121 0.000 0.538 263 Y HN 0.338 nan 8.280 nan 0.000 0.752 264 G N -0.772 108.223 108.800 0.324 0.000 2.625 264 G HA2 -0.109 3.852 3.960 0.001 0.000 0.214 264 G HA3 -0.109 3.852 3.960 0.001 0.000 0.214 264 G C 1.210 176.212 174.900 0.170 0.000 1.132 264 G CA 0.964 46.197 45.100 0.220 0.000 0.782 264 G HN 0.451 nan 8.290 nan 0.000 0.538 265 E N 0.400 120.694 120.200 0.155 0.000 2.442 265 E HA 0.014 4.364 4.350 0.001 0.000 0.195 265 E C 0.665 177.328 176.600 0.105 0.000 1.030 265 E CA -0.041 56.436 56.400 0.129 0.000 0.869 265 E CB 0.078 29.841 29.700 0.104 0.000 0.857 265 E HN 0.207 nan 8.360 nan 0.000 0.505 266 R N -0.343 120.222 120.500 0.108 0.000 3.201 266 R HA -0.118 4.223 4.340 0.001 0.000 0.254 266 R C -0.706 175.644 176.300 0.084 0.000 0.978 266 R CA 0.185 56.344 56.100 0.099 0.000 0.661 266 R CB -3.257 27.099 30.300 0.094 0.000 1.170 266 R HN -0.058 nan 8.270 nan 0.000 0.430 267 V N 0.153 120.117 119.914 0.083 0.000 2.364 267 V HA 0.814 4.935 4.120 0.001 0.000 0.272 267 V C 1.259 177.476 176.094 0.205 0.000 1.036 267 V CA 0.362 62.711 62.300 0.081 0.000 0.880 267 V CB 1.736 33.553 31.823 -0.011 0.000 0.991 267 V HN 0.649 nan 8.190 nan 0.000 0.460 268 G N 3.138 112.054 108.800 0.193 0.000 2.645 268 G HA2 0.841 4.802 3.960 0.001 0.000 0.292 268 G HA3 0.841 4.802 3.960 0.001 0.000 0.292 268 G C -1.428 173.588 174.900 0.193 0.000 1.415 268 G CA -0.194 45.050 45.100 0.241 0.000 0.785 268 G HN 1.186 nan 8.290 nan 0.000 0.483 269 A N 0.059 122.808 122.820 -0.119 0.000 2.522 269 A HA 0.589 4.910 4.320 0.001 0.000 0.290 269 A C -0.559 176.957 177.584 -0.113 0.000 1.047 269 A CA -0.536 51.408 52.037 -0.154 0.000 0.935 269 A CB 0.164 19.090 19.000 -0.124 0.000 1.451 269 A HN 0.761 nan 8.150 nan 0.000 0.398 270 L N 1.649 122.796 121.223 -0.127 0.000 2.472 270 L HA 0.439 4.780 4.340 0.001 0.000 0.260 270 L C 1.429 178.269 176.870 -0.050 0.000 1.209 270 L CA -0.214 54.578 54.840 -0.081 0.000 0.817 270 L CB 0.815 42.825 42.059 -0.081 0.000 1.106 270 L HN 0.828 nan 8.230 nan 0.000 0.479 271 T N -1.339 113.203 114.554 -0.020 0.000 2.904 271 T HA 0.204 4.554 4.350 0.001 0.000 0.290 271 T C -0.028 174.660 174.700 -0.020 0.000 1.018 271 T CA -0.988 61.106 62.100 -0.010 0.000 1.075 271 T CB 0.567 69.441 68.868 0.009 0.000 0.986 271 T HN 0.381 nan 8.240 nan 0.000 0.523 272 K N 2.779 123.166 120.400 -0.021 0.000 2.395 272 K HA 0.108 4.429 4.320 0.001 0.000 0.283 272 K C 0.266 176.857 176.600 -0.015 0.000 1.068 272 K CA 0.381 56.654 56.287 -0.023 0.000 1.039 272 K CB 0.097 32.584 32.500 -0.022 0.000 0.924 272 K HN 0.558 nan 8.250 nan 0.000 0.468 273 Q N 0.712 120.502 119.800 -0.017 0.000 2.377 273 Q HA 0.258 4.599 4.340 0.001 0.000 0.279 273 Q C -0.057 175.936 176.000 -0.012 0.000 1.049 273 Q CA -0.455 55.341 55.803 -0.010 0.000 0.825 273 Q CB 1.985 30.720 28.738 -0.005 0.000 1.401 273 Q HN 0.658 nan 8.270 nan 0.000 0.404 274 A N 1.165 123.980 122.820 -0.008 0.000 2.014 274 A HA -0.164 4.157 4.320 0.001 0.000 0.218 274 A C 1.617 179.196 177.584 -0.008 0.000 1.163 274 A CA 1.406 53.438 52.037 -0.009 0.000 0.652 274 A CB -0.048 18.948 19.000 -0.006 0.000 0.808 274 A HN 0.695 nan 8.150 nan 0.000 0.449 275 Q N 0.449 120.246 119.800 -0.004 0.000 2.500 275 Q HA -0.044 4.296 4.340 0.001 0.000 0.213 275 Q C 1.376 177.372 176.000 -0.006 0.000 0.974 275 Q CA 1.247 57.049 55.803 -0.002 0.000 0.918 275 Q CB -0.670 28.070 28.738 0.004 0.000 0.980 275 Q HN 0.808 nan 8.270 nan 0.000 0.505 276 N N -0.268 118.425 118.700 -0.012 0.000 2.348 276 N HA -0.198 4.543 4.740 0.001 0.000 0.185 276 N C 1.337 176.835 175.510 -0.021 0.000 1.019 276 N CA 0.823 53.861 53.050 -0.020 0.000 0.880 276 N CB -0.049 38.420 38.487 -0.029 0.000 0.965 276 N HN 0.192 nan 8.380 nan 0.000 0.437 277 K N 0.310 120.700 120.400 -0.017 0.000 2.209 277 K HA -0.131 4.190 4.320 0.001 0.000 0.204 277 K C 1.867 178.459 176.600 -0.012 0.000 1.048 277 K CA 1.259 57.537 56.287 -0.016 0.000 0.940 277 K CB 0.035 32.528 32.500 -0.012 0.000 0.729 277 K HN 0.045 nan 8.250 nan 0.000 0.451 278 T N -0.574 113.975 114.554 -0.009 0.000 3.000 278 T HA 0.192 4.543 4.350 0.001 0.000 0.248 278 T C 1.660 176.356 174.700 -0.006 0.000 1.034 278 T CA -0.150 61.947 62.100 -0.005 0.000 1.060 278 T CB 0.117 68.985 68.868 -0.001 0.000 0.983 278 T HN 0.138 nan 8.240 nan 0.000 0.482 279 I N 0.843 121.408 120.570 -0.008 0.000 2.252 279 I HA -0.042 4.128 4.170 0.001 0.000 0.245 279 I C 2.599 178.705 176.117 -0.018 0.000 1.102 279 I CA 1.149 62.444 61.300 -0.008 0.000 1.385 279 I CB -0.240 37.756 38.000 -0.006 0.000 1.064 279 I HN 0.218 nan 8.210 nan 0.000 0.414 280 K N 1.236 121.619 120.400 -0.028 0.000 2.002 280 K HA -0.141 4.180 4.320 0.001 0.000 0.209 280 K C -0.549 176.033 176.600 -0.031 0.000 1.048 280 K CA 1.581 57.844 56.287 -0.040 0.000 0.930 280 K CB -0.837 31.635 32.500 -0.047 0.000 0.714 280 K HN 0.179 nan 8.250 nan 0.000 0.438 281 P HA -0.133 nan 4.420 nan 0.000 0.218 281 P C 0.868 178.167 177.300 -0.002 0.000 1.149 281 P CA 1.571 64.664 63.100 -0.012 0.000 0.817 281 P CB 0.045 31.741 31.700 -0.008 0.000 0.785 282 A N 0.118 122.938 122.820 0.000 0.000 1.873 282 A HA -0.078 4.242 4.320 0.001 0.000 0.215 282 A C 2.467 180.065 177.584 0.024 0.000 1.186 282 A CA 1.611 53.655 52.037 0.012 0.000 0.616 282 A CB -1.546 17.458 19.000 0.007 0.000 0.823 282 A HN 0.044 nan 8.150 nan 0.000 0.442 283 V N -0.067 119.853 119.914 0.010 0.000 2.427 283 V HA -0.207 3.914 4.120 0.001 0.000 0.248 283 V C 2.704 178.804 176.094 0.009 0.000 1.051 283 V CA 2.374 64.688 62.300 0.023 0.000 1.048 283 V CB -1.246 30.556 31.823 -0.034 0.000 0.666 283 V HN 0.599 nan 8.190 nan 0.000 0.456 284 T N -0.050 114.495 114.554 -0.016 0.000 2.759 284 T HA -0.195 4.155 4.350 0.001 0.000 0.269 284 T C 2.136 176.847 174.700 0.018 0.000 1.042 284 T CA 1.877 63.968 62.100 -0.016 0.000 1.140 284 T CB -0.264 68.591 68.868 -0.021 0.000 0.864 284 T HN 0.534 nan 8.240 nan 0.000 0.455 285 S N 1.330 117.050 115.700 0.034 0.000 2.359 285 S HA -0.141 4.330 4.470 0.001 0.000 0.224 285 S C 2.259 176.911 174.600 0.086 0.000 1.035 285 S CA 0.891 59.121 58.200 0.050 0.000 1.018 285 S CB -0.322 62.908 63.200 0.050 0.000 0.876 285 S HN 0.467 nan 8.310 nan 0.000 0.448 286 Q N 0.848 120.731 119.800 0.138 0.000 2.124 286 Q HA 0.024 4.364 4.340 0.001 0.000 0.202 286 Q C 2.290 178.423 176.000 0.221 0.000 0.977 286 Q CA 0.952 56.900 55.803 0.242 0.000 0.850 286 Q CB -0.574 28.410 28.738 0.410 0.000 0.901 286 Q HN 0.520 nan 8.270 nan 0.000 0.429 287 L N -0.095 121.213 121.223 0.142 0.000 2.044 287 L HA -0.081 4.259 4.340 0.001 0.000 0.205 287 L C 2.492 179.398 176.870 0.059 0.000 1.075 287 L CA 0.968 55.856 54.840 0.080 0.000 0.747 287 L CB -0.702 41.346 42.059 -0.018 0.000 0.903 287 L HN 0.097 nan 8.230 nan 0.000 0.435 288 A N -0.298 122.548 122.820 0.044 0.000 1.933 288 A HA -0.213 4.107 4.320 0.001 0.000 0.218 288 A C 2.410 180.015 177.584 0.035 0.000 1.175 288 A CA 1.517 53.572 52.037 0.030 0.000 0.628 288 A CB -0.388 18.623 19.000 0.019 0.000 0.814 288 A HN 0.172 nan 8.150 nan 0.000 0.444 289 K N -0.038 120.393 120.400 0.052 0.000 2.057 289 K HA -0.049 4.272 4.320 0.001 0.000 0.206 289 K C 1.778 178.406 176.600 0.046 0.000 1.050 289 K CA 1.409 57.724 56.287 0.047 0.000 0.935 289 K CB -0.387 32.151 32.500 0.063 0.000 0.715 289 K HN 0.571 nan 8.250 nan 0.000 0.439 290 I N 0.669 121.278 120.570 0.065 0.000 2.315 290 I HA -0.260 3.911 4.170 0.001 0.000 0.248 290 I C 2.220 178.370 176.117 0.055 0.000 1.117 290 I CA 0.856 62.191 61.300 0.059 0.000 1.404 290 I CB -0.107 37.938 38.000 0.074 0.000 1.071 290 I HN 0.067 nan 8.210 nan 0.000 0.419 291 I N 0.177 120.777 120.570 0.050 0.000 2.202 291 I HA -0.256 3.914 4.170 0.001 0.000 0.242 291 I C 2.727 178.859 176.117 0.024 0.000 1.091 291 I CA 0.992 62.319 61.300 0.044 0.000 1.368 291 I CB -0.323 37.698 38.000 0.034 0.000 1.058 291 I HN 0.147 nan 8.210 nan 0.000 0.410 292 R N 1.298 121.805 120.500 0.010 0.000 2.096 292 R HA -0.110 4.230 4.340 0.001 0.000 0.235 292 R C 2.134 178.431 176.300 -0.005 0.000 1.127 292 R CA 1.927 58.020 56.100 -0.011 0.000 0.968 292 R CB -0.674 29.617 30.300 -0.015 0.000 0.861 292 R HN 0.175 nan 8.270 nan 0.000 0.440 293 S N -0.076 115.631 115.700 0.011 0.000 2.481 293 S HA -0.003 4.467 4.470 0.001 0.000 0.231 293 S C 1.109 175.722 174.600 0.021 0.000 0.996 293 S CA 1.174 59.382 58.200 0.013 0.000 0.942 293 S CB 0.012 63.222 63.200 0.017 0.000 0.768 293 S HN 0.485 nan 8.310 nan 0.000 0.520 294 E N -0.389 119.831 120.200 0.034 0.000 2.288 294 E HA 0.163 4.513 4.350 0.001 0.000 0.200 294 E C 1.117 177.734 176.600 0.029 0.000 0.880 294 E CA 0.364 56.790 56.400 0.044 0.000 0.971 294 E CB 0.391 30.147 29.700 0.094 0.000 0.954 294 E HN 0.188 nan 8.360 nan 0.000 0.489 295 V N -0.201 119.729 119.914 0.028 0.000 3.604 295 V HA 0.075 4.195 4.120 0.001 0.000 0.277 295 V C 1.087 177.181 176.094 -0.001 0.000 1.399 295 V CA 0.725 63.036 62.300 0.019 0.000 1.034 295 V CB 0.916 32.759 31.823 0.033 0.000 0.824 295 V HN 0.323 nan 8.190 nan 0.000 0.439 296 S N 1.419 117.109 115.700 -0.016 0.000 1.991 296 S HA -0.254 4.216 4.470 0.001 0.000 0.246 296 S C 0.257 174.817 174.600 -0.067 0.000 0.933 296 S CA 2.214 60.377 58.200 -0.061 0.000 1.899 296 S CB -1.200 61.939 63.200 -0.103 0.000 1.228 296 S HN 1.001 nan 8.310 nan 0.000 0.496 297 N N 1.860 120.530 118.700 -0.050 0.000 2.396 297 N HA 0.738 5.478 4.740 0.001 0.000 0.275 297 N C -3.191 172.336 175.510 0.028 0.000 1.218 297 N CA -1.276 51.761 53.050 -0.022 0.000 0.812 297 N CB 1.749 40.205 38.487 -0.052 0.000 1.592 297 N HN 0.371 nan 8.380 nan 0.000 0.480 298 P HA 0.381 nan 4.420 nan 0.000 0.279 298 P C -2.629 174.714 177.300 0.070 0.000 1.252 298 P CA -1.274 61.858 63.100 0.054 0.000 0.811 298 P CB -0.088 31.640 31.700 0.047 0.000 1.035 299 P HA -0.010 nan 4.420 nan 0.000 0.261 299 P C 0.570 177.924 177.300 0.089 0.000 1.183 299 P CA 0.473 63.627 63.100 0.090 0.000 0.761 299 P CB 0.121 31.874 31.700 0.089 0.000 0.785 300 A N 3.942 126.829 122.820 0.112 0.000 1.843 300 A HA -0.190 4.131 4.320 0.001 0.000 0.213 300 A C 1.915 179.577 177.584 0.130 0.000 1.202 300 A CA 1.051 53.148 52.037 0.101 0.000 0.607 300 A CB -1.681 17.374 19.000 0.092 0.000 0.847 300 A HN 0.520 nan 8.150 nan 0.000 0.445 301 Y N 1.034 121.366 120.300 0.052 0.000 2.014 301 Y HA -0.256 4.294 4.550 -0.001 0.000 0.272 301 Y C 2.598 178.514 175.900 0.026 0.000 1.164 301 Y CA 1.747 59.888 58.100 0.068 0.000 1.114 301 Y CB -1.033 37.501 38.460 0.122 0.000 0.961 301 Y HN 0.235 nan 8.280 nan 0.000 0.489 302 G N -0.787 108.009 108.800 -0.007 0.000 2.469 302 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 302 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 302 G C 1.826 176.612 174.900 -0.190 0.000 1.150 302 G CA 1.349 46.367 45.100 -0.136 0.000 0.763 302 G HN 0.667 nan 8.290 nan 0.000 0.561 303 A N 0.595 123.342 122.820 -0.122 0.000 1.930 303 A HA 0.039 4.359 4.320 0.001 0.000 0.217 303 A C 2.301 179.772 177.584 -0.189 0.000 1.175 303 A CA 1.914 53.860 52.037 -0.152 0.000 0.627 303 A CB -0.297 18.656 19.000 -0.078 0.000 0.815 303 A HN 0.395 nan 8.150 nan 0.000 0.443 304 K N -0.421 119.881 120.400 -0.163 0.000 2.148 304 K HA 0.027 4.348 4.320 0.001 0.000 0.204 304 K C 1.686 178.148 176.600 -0.230 0.000 1.050 304 K CA 1.240 57.432 56.287 -0.159 0.000 0.942 304 K CB -0.273 32.174 32.500 -0.088 0.000 0.724 304 K HN 0.535 nan 8.250 nan 0.000 0.446 305 I N 0.398 120.774 120.570 -0.323 0.000 2.163 305 I HA -0.256 3.914 4.170 0.001 0.000 0.240 305 I C 2.035 177.947 176.117 -0.341 0.000 1.081 305 I CA 1.082 62.178 61.300 -0.341 0.000 1.353 305 I CB -0.206 37.552 38.000 -0.403 0.000 1.054 305 I HN -0.081 nan 8.210 nan 0.000 0.407 306 V N 1.063 120.737 119.914 -0.402 0.000 2.626 306 V HA -0.232 3.889 4.120 0.001 0.000 0.252 306 V C 2.645 178.472 176.094 -0.446 0.000 1.067 306 V CA 1.681 63.660 62.300 -0.534 0.000 1.081 306 V CB -1.086 30.283 31.823 -0.756 0.000 0.686 306 V HN 0.465 nan 8.190 nan 0.000 0.468 307 A N -0.282 122.341 122.820 -0.328 0.000 1.873 307 A HA -0.169 4.151 4.320 0.001 0.000 0.215 307 A C 2.320 179.787 177.584 -0.195 0.000 1.186 307 A CA 1.489 53.386 52.037 -0.234 0.000 0.616 307 A CB -0.385 18.513 19.000 -0.170 0.000 0.823 307 A HN 0.362 nan 8.150 nan 0.000 0.442 308 K N -0.744 119.542 120.400 -0.190 0.000 2.148 308 K HA -0.054 4.267 4.320 0.001 0.000 0.204 308 K C 1.842 178.341 176.600 -0.167 0.000 1.050 308 K CA 0.911 57.106 56.287 -0.152 0.000 0.942 308 K CB -0.564 31.852 32.500 -0.140 0.000 0.724 308 K HN 0.430 nan 8.250 nan 0.000 0.446 309 L N 1.044 122.123 121.223 -0.240 0.000 2.056 309 L HA -0.097 4.243 4.340 0.001 0.000 0.207 309 L C 1.962 178.701 176.870 -0.218 0.000 1.078 309 L CA 1.512 56.188 54.840 -0.274 0.000 0.749 309 L CB -0.322 41.457 42.059 -0.466 0.000 0.901 309 L HN 0.055 nan 8.230 nan 0.000 0.433 310 L N -1.413 119.677 121.223 -0.223 0.000 2.418 310 L HA -0.025 4.316 4.340 0.001 0.000 0.218 310 L C 2.155 178.992 176.870 -0.055 0.000 1.125 310 L CA 0.479 55.252 54.840 -0.111 0.000 0.835 310 L CB -0.300 41.689 42.059 -0.116 0.000 0.953 310 L HN 0.331 nan 8.230 nan 0.000 0.454 311 E N -0.638 119.515 120.200 -0.077 0.000 2.166 311 E HA 0.013 4.363 4.350 0.001 0.000 0.192 311 E C 0.275 176.851 176.600 -0.041 0.000 0.967 311 E CA 0.351 56.722 56.400 -0.050 0.000 0.840 311 E CB 0.357 30.023 29.700 -0.058 0.000 0.795 311 E HN 0.234 nan 8.360 nan 0.000 0.470 312 T N 3.388 117.909 114.554 -0.055 0.000 2.723 312 T HA 0.087 4.438 4.350 0.001 0.000 0.297 312 T C -2.089 172.587 174.700 -0.040 0.000 0.925 312 T CA -1.344 60.729 62.100 -0.045 0.000 1.030 312 T CB 1.291 70.126 68.868 -0.054 0.000 0.905 312 T HN -0.065 nan 8.240 nan 0.000 0.502 313 P HA -0.155 nan 4.420 nan 0.000 0.216 313 P C 1.471 178.753 177.300 -0.031 0.000 1.153 313 P CA 0.802 63.889 63.100 -0.021 0.000 0.858 313 P CB 0.296 31.991 31.700 -0.007 0.000 0.789 314 E N -0.737 119.447 120.200 -0.026 0.000 2.110 314 E HA -0.181 4.169 4.350 0.001 0.000 0.193 314 E C 1.580 178.161 176.600 -0.031 0.000 0.988 314 E CA 0.962 57.348 56.400 -0.024 0.000 0.804 314 E CB -0.341 29.348 29.700 -0.020 0.000 0.745 314 E HN 0.053 nan 8.360 nan 0.000 0.458 315 L N 0.334 121.532 121.223 -0.041 0.000 2.179 315 L HA -0.048 4.293 4.340 0.001 0.000 0.208 315 L C 2.397 179.245 176.870 -0.037 0.000 1.096 315 L CA 1.461 56.274 54.840 -0.045 0.000 0.779 315 L CB -0.599 41.417 42.059 -0.071 0.000 0.922 315 L HN 0.100 nan 8.230 nan 0.000 0.443 316 T N -1.051 113.464 114.554 -0.064 0.000 2.821 316 T HA -0.133 4.217 4.350 0.001 0.000 0.267 316 T C 1.712 176.190 174.700 -0.370 0.000 1.046 316 T CA 1.156 63.195 62.100 -0.101 0.000 1.139 316 T CB -0.044 68.777 68.868 -0.079 0.000 0.871 316 T HN 0.386 nan 8.240 nan 0.000 0.454 317 E N 0.790 120.846 120.200 -0.240 0.000 2.072 317 E HA -0.149 4.202 4.350 0.001 0.000 0.190 317 E C 2.363 178.913 176.600 -0.084 0.000 0.982 317 E CA 0.794 57.075 56.400 -0.200 0.000 0.803 317 E CB -0.117 29.552 29.700 -0.053 0.000 0.755 317 E HN 0.265 nan 8.360 nan 0.000 0.453 318 Q N 0.364 120.152 119.800 -0.020 0.000 2.124 318 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 318 Q C 1.616 177.682 176.000 0.108 0.000 0.977 318 Q CA 1.441 57.268 55.803 0.040 0.000 0.850 318 Q CB -0.413 28.346 28.738 0.035 0.000 0.901 318 Q HN 0.401 nan 8.270 nan 0.000 0.429 319 W N 0.474 121.710 121.300 -0.108 0.000 2.363 319 W HA -0.136 4.525 4.660 0.002 0.000 0.296 319 W C 1.630 178.172 176.519 0.039 0.000 1.212 319 W CA 2.172 59.484 57.345 -0.055 0.000 1.260 319 W CB -0.696 28.715 29.460 -0.081 0.000 1.131 319 W HN 0.420 nan 8.180 nan 0.000 0.530 320 H N -0.334 118.661 119.070 -0.124 0.000 2.321 320 H HA -0.131 4.425 4.556 0.000 0.000 0.300 320 H C 2.074 177.271 175.328 -0.218 0.000 1.087 320 H CA 1.711 57.576 56.048 -0.305 0.000 1.319 320 H CB -0.061 29.604 29.762 -0.162 0.000 1.379 320 H HN 0.091 nan 8.280 nan 0.000 0.501 321 K N 0.365 120.787 120.400 0.036 0.000 2.211 321 K HA -0.121 4.200 4.320 0.001 0.000 0.203 321 K C 1.414 178.027 176.600 0.022 0.000 1.050 321 K CA 1.198 57.498 56.287 0.021 0.000 0.945 321 K CB 0.148 32.677 32.500 0.048 0.000 0.732 321 K HN 0.275 nan 8.250 nan 0.000 0.451 322 D N 0.873 121.304 120.400 0.052 0.000 2.117 322 D HA -0.089 4.552 4.640 0.001 0.000 0.198 322 D C 1.778 178.080 176.300 0.004 0.000 0.982 322 D CA 1.195 55.286 54.000 0.151 0.000 0.828 322 D CB 0.014 40.966 40.800 0.253 0.000 0.967 322 D HN 0.165 nan 8.370 nan 0.000 0.464 323 M N -0.157 119.320 119.600 -0.205 0.000 2.319 323 M HA -0.079 4.402 4.480 0.001 0.000 0.265 323 M C 2.022 178.131 176.300 -0.318 0.000 1.068 323 M CA 0.540 55.603 55.300 -0.394 0.000 1.118 323 M CB 0.241 32.477 32.600 -0.607 0.000 1.395 323 M HN -0.111 nan 8.290 nan 0.000 0.435 324 V N -0.292 119.503 119.914 -0.199 0.000 2.548 324 V HA -0.173 3.947 4.120 0.001 0.000 0.249 324 V C 2.239 178.271 176.094 -0.104 0.000 1.055 324 V CA 1.802 64.022 62.300 -0.134 0.000 1.065 324 V CB -0.716 31.055 31.823 -0.088 0.000 0.681 324 V HN 0.459 nan 8.190 nan 0.000 0.462 325 T N 0.133 114.628 114.554 -0.098 0.000 2.708 325 T HA -0.185 4.166 4.350 0.001 0.000 0.266 325 T C 1.906 176.487 174.700 -0.198 0.000 1.037 325 T CA 1.829 63.859 62.100 -0.117 0.000 1.146 325 T CB -0.239 68.578 68.868 -0.084 0.000 0.865 325 T HN 0.321 nan 8.240 nan 0.000 0.435 326 M N 1.367 120.788 119.600 -0.298 0.000 2.099 326 M HA -0.077 4.404 4.480 0.001 0.000 0.262 326 M C 2.788 179.085 176.300 -0.005 0.000 1.067 326 M CA 1.660 56.733 55.300 -0.377 0.000 1.124 326 M CB -0.560 31.684 32.600 -0.592 0.000 1.353 326 M HN 0.350 nan 8.290 nan 0.000 0.410 327 S N -0.304 115.375 115.700 -0.036 0.000 2.383 327 S HA -0.076 4.394 4.470 0.001 0.000 0.227 327 S C 1.928 176.565 174.600 0.061 0.000 1.026 327 S CA 1.503 59.746 58.200 0.073 0.000 0.981 327 S CB -0.555 62.644 63.200 -0.002 0.000 0.818 327 S HN 0.333 nan 8.310 nan 0.000 0.472 328 S N 1.639 117.347 115.700 0.013 0.000 2.368 328 S HA -0.006 4.465 4.470 0.001 0.000 0.225 328 S C 1.972 176.596 174.600 0.040 0.000 1.030 328 S CA 1.084 59.296 58.200 0.019 0.000 0.999 328 S CB -0.396 62.799 63.200 -0.008 0.000 0.844 328 S HN 0.574 nan 8.310 nan 0.000 0.459 329 R N 0.677 121.204 120.500 0.044 0.000 2.092 329 R HA 0.057 4.398 4.340 0.001 0.000 0.231 329 R C 2.075 178.418 176.300 0.071 0.000 1.119 329 R CA 1.040 57.170 56.100 0.051 0.000 0.970 329 R CB -0.278 30.058 30.300 0.060 0.000 0.864 329 R HN 0.396 nan 8.270 nan 0.000 0.440 330 I N -0.215 120.423 120.570 0.114 0.000 2.315 330 I HA -0.207 3.964 4.170 0.001 0.000 0.248 330 I C 1.878 178.038 176.117 0.072 0.000 1.117 330 I CA 1.229 62.583 61.300 0.090 0.000 1.404 330 I CB -0.227 37.848 38.000 0.124 0.000 1.071 330 I HN 0.162 nan 8.210 nan 0.000 0.419 331 T N 0.406 115.017 114.554 0.095 0.000 2.904 331 T HA -0.175 4.176 4.350 0.001 0.000 0.267 331 T C 1.928 176.751 174.700 0.204 0.000 1.059 331 T CA 1.116 63.297 62.100 0.134 0.000 1.137 331 T CB -0.098 68.852 68.868 0.136 0.000 0.879 331 T HN 0.295 nan 8.240 nan 0.000 0.467 332 K N 0.548 121.026 120.400 0.130 0.000 2.097 332 K HA -0.020 4.300 4.320 0.001 0.000 0.205 332 K C 2.075 178.737 176.600 0.103 0.000 1.050 332 K CA 1.004 57.359 56.287 0.114 0.000 0.938 332 K CB -0.054 32.475 32.500 0.049 0.000 0.718 332 K HN 0.172 nan 8.250 nan 0.000 0.442 333 M N 0.442 120.075 119.600 0.054 0.000 2.349 333 M HA -0.028 4.453 4.480 0.001 0.000 0.266 333 M C 1.847 178.146 176.300 -0.002 0.000 1.076 333 M CA 1.240 56.545 55.300 0.007 0.000 1.126 333 M CB -0.542 32.044 32.600 -0.024 0.000 1.392 333 M HN 0.148 nan 8.290 nan 0.000 0.440 334 R N -0.895 119.605 120.500 0.001 0.000 2.092 334 R HA -0.113 4.228 4.340 0.001 0.000 0.231 334 R C 2.115 178.338 176.300 -0.129 0.000 1.119 334 R CA 0.959 57.015 56.100 -0.074 0.000 0.970 334 R CB -0.285 29.948 30.300 -0.112 0.000 0.864 334 R HN 0.500 nan 8.270 nan 0.000 0.440 335 H N -0.145 118.937 119.070 0.019 0.000 2.363 335 H HA 0.064 4.620 4.556 0.001 0.000 0.301 335 H C 2.102 177.453 175.328 0.038 0.000 1.074 335 H CA 1.388 57.455 56.048 0.031 0.000 1.354 335 H CB -0.043 29.738 29.762 0.032 0.000 1.397 335 H HN 0.248 nan 8.280 nan 0.000 0.516 336 A N 1.197 124.095 122.820 0.129 0.000 1.933 336 A HA -0.138 4.182 4.320 0.001 0.000 0.218 336 A C 2.460 180.048 177.584 0.006 0.000 1.175 336 A CA 1.271 53.351 52.037 0.072 0.000 0.628 336 A CB -0.640 18.345 19.000 -0.026 0.000 0.814 336 A HN 0.265 nan 8.150 nan 0.000 0.444 337 L N -0.585 120.608 121.223 -0.050 0.000 2.072 337 L HA -0.022 4.318 4.340 0.001 0.000 0.205 337 L C 2.414 179.257 176.870 -0.045 0.000 1.079 337 L CA 1.903 56.689 54.840 -0.090 0.000 0.752 337 L CB -0.592 41.406 42.059 -0.101 0.000 0.906 337 L HN 0.361 nan 8.230 nan 0.000 0.436 338 R N -0.086 120.406 120.500 -0.013 0.000 2.075 338 R HA -0.150 4.190 4.340 0.001 0.000 0.232 338 R C 1.709 178.044 176.300 0.059 0.000 1.126 338 R CA 1.834 57.946 56.100 0.020 0.000 0.963 338 R CB -0.595 29.716 30.300 0.018 0.000 0.858 338 R HN 0.413 nan 8.270 nan 0.000 0.435 339 D N -0.545 119.917 120.400 0.103 0.000 2.144 339 D HA -0.120 4.521 4.640 0.001 0.000 0.200 339 D C 1.796 178.148 176.300 0.087 0.000 0.978 339 D CA 1.182 55.251 54.000 0.115 0.000 0.833 339 D CB -0.326 40.564 40.800 0.151 0.000 0.961 339 D HN 0.385 nan 8.370 nan 0.000 0.470 340 H N -0.520 118.525 119.070 -0.041 0.000 2.428 340 H HA 0.051 4.608 4.556 0.001 0.000 0.296 340 H C 1.731 176.996 175.328 -0.105 0.000 1.062 340 H CA 0.438 56.448 56.048 -0.065 0.000 1.350 340 H CB -0.036 29.681 29.762 -0.074 0.000 1.403 340 H HN 0.008 nan 8.280 nan 0.000 0.533 341 L N -0.291 120.907 121.223 -0.042 0.000 2.093 341 L HA -0.103 4.238 4.340 0.001 0.000 0.208 341 L C 2.230 179.054 176.870 -0.077 0.000 1.085 341 L CA 0.974 55.696 54.840 -0.196 0.000 0.755 341 L CB -0.599 41.178 42.059 -0.469 0.000 0.904 341 L HN 0.142 nan 8.230 nan 0.000 0.435 342 V N 0.147 120.062 119.914 0.001 0.000 2.379 342 V HA -0.263 3.858 4.120 0.001 0.000 0.245 342 V C 2.447 178.546 176.094 0.007 0.000 1.044 342 V CA 1.770 64.096 62.300 0.044 0.000 1.036 342 V CB -0.601 31.262 31.823 0.065 0.000 0.664 342 V HN 0.580 nan 8.190 nan 0.000 0.453 343 K N 0.541 120.921 120.400 -0.033 0.000 2.148 343 K HA -0.073 4.248 4.320 0.001 0.000 0.204 343 K C 1.903 178.474 176.600 -0.048 0.000 1.050 343 K CA 1.646 57.899 56.287 -0.058 0.000 0.942 343 K CB -0.454 31.970 32.500 -0.126 0.000 0.724 343 K HN 0.345 nan 8.250 nan 0.000 0.446 344 L N 0.662 121.854 121.223 -0.052 0.000 2.478 344 L HA 0.098 4.439 4.340 0.001 0.000 0.223 344 L C 0.962 177.821 176.870 -0.018 0.000 1.140 344 L CA 0.662 55.475 54.840 -0.045 0.000 0.842 344 L CB -0.490 41.529 42.059 -0.066 0.000 0.953 344 L HN 0.726 nan 8.230 nan 0.000 0.452 345 G N 0.579 109.381 108.800 0.003 0.000 2.221 345 G HA2 -0.267 3.694 3.960 0.001 0.000 0.265 345 G HA3 -0.267 3.694 3.960 0.001 0.000 0.265 345 G C 0.292 175.231 174.900 0.064 0.000 1.041 345 G CA 0.359 45.481 45.100 0.037 0.000 0.807 345 G HN 0.284 nan 8.290 nan 0.000 0.502 346 T N 1.940 116.529 114.554 0.059 0.000 2.908 346 T HA 0.376 4.726 4.350 0.001 0.000 0.301 346 T C -1.455 173.420 174.700 0.291 0.000 1.019 346 T CA -0.056 62.111 62.100 0.111 0.000 1.152 346 T CB 1.005 69.843 68.868 -0.051 0.000 0.966 346 T HN 0.209 nan 8.240 nan 0.000 0.540 347 P HA 0.361 nan 4.420 nan 0.000 0.268 347 P C 0.730 178.202 177.300 0.286 0.000 1.208 347 P CA 0.728 63.967 63.100 0.231 0.000 0.777 347 P CB 0.190 31.988 31.700 0.163 0.000 0.875 348 G N 1.228 110.086 108.800 0.097 0.000 2.725 348 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 348 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 348 G C -0.872 173.918 174.900 -0.184 0.000 1.357 348 G CA -0.641 44.402 45.100 -0.096 0.000 0.866 348 G HN 0.763 nan 8.290 nan 0.000 0.548 349 N N -0.592 117.875 118.700 -0.389 0.000 2.417 349 N HA 0.525 5.266 4.740 0.001 0.000 0.300 349 N C -0.328 174.847 175.510 -0.558 0.000 1.102 349 N CA -0.701 52.185 53.050 -0.273 0.000 0.886 349 N CB 1.189 39.605 38.487 -0.119 0.000 1.203 349 N HN 0.573 nan 8.380 nan 0.000 0.496 350 W N 0.996 122.360 121.300 0.106 0.000 2.467 350 W HA 0.296 4.956 4.660 0.000 0.000 0.369 350 W C 0.551 177.021 176.519 -0.081 0.000 0.938 350 W CA -0.367 56.987 57.345 0.014 0.000 1.845 350 W CB 0.665 30.109 29.460 -0.027 0.000 1.167 350 W HN 0.476 nan 8.180 nan 0.000 0.558 351 D N -0.120 120.366 120.400 0.143 0.000 2.312 351 D HA -0.173 4.468 4.640 0.001 0.000 0.211 351 D C 2.240 178.586 176.300 0.076 0.000 0.964 351 D CA 1.277 55.331 54.000 0.091 0.000 0.877 351 D CB -0.375 40.478 40.800 0.088 0.000 0.924 351 D HN 0.420 nan 8.370 nan 0.000 0.515 352 H N 0.024 119.147 119.070 0.089 0.000 2.489 352 H HA -0.051 4.505 4.556 0.001 0.000 0.293 352 H C 1.901 177.316 175.328 0.145 0.000 1.066 352 H CA 0.416 56.535 56.048 0.119 0.000 1.305 352 H CB -0.422 29.432 29.762 0.153 0.000 1.386 352 H HN 0.099 nan 8.280 nan 0.000 0.551 353 I N 2.024 122.452 120.570 -0.237 0.000 2.226 353 I HA -0.233 3.937 4.170 0.001 0.000 0.245 353 I C 2.919 179.005 176.117 -0.053 0.000 1.100 353 I CA 1.216 62.453 61.300 -0.104 0.000 1.374 353 I CB -0.486 37.452 38.000 -0.103 0.000 1.057 353 I HN 0.315 nan 8.210 nan 0.000 0.413 354 V N -1.726 118.131 119.914 -0.095 0.000 2.591 354 V HA -0.037 4.084 4.120 0.001 0.000 0.249 354 V C 2.101 178.170 176.094 -0.041 0.000 1.053 354 V CA 1.429 63.629 62.300 -0.168 0.000 1.068 354 V CB -0.961 30.648 31.823 -0.357 0.000 0.689 354 V HN 0.298 nan 8.190 nan 0.000 0.462 355 N N 0.559 119.276 118.700 0.030 0.000 2.244 355 N HA -0.057 4.683 4.740 0.001 0.000 0.183 355 N C 1.040 176.612 175.510 0.102 0.000 1.016 355 N CA 0.844 53.938 53.050 0.074 0.000 0.866 355 N CB -0.451 38.093 38.487 0.097 0.000 0.980 355 N HN 0.703 nan 8.380 nan 0.000 0.430 356 Q N 0.002 119.881 119.800 0.131 0.000 2.394 356 Q HA 0.254 4.594 4.340 0.001 0.000 0.248 356 Q C 0.149 176.218 176.000 0.115 0.000 0.992 356 Q CA -0.267 55.630 55.803 0.158 0.000 0.888 356 Q CB 1.166 30.030 28.738 0.210 0.000 1.257 356 Q HN 0.399 nan 8.270 nan 0.000 0.462 357 C N -0.913 118.461 119.300 0.123 0.000 2.668 357 C HA 1.005 5.465 4.460 0.001 0.000 0.355 357 C C 0.750 175.777 174.990 0.062 0.000 1.277 357 C CA 0.264 59.340 59.018 0.098 0.000 1.787 357 C CB 0.536 28.346 27.740 0.117 0.000 2.233 357 C HN 1.090 nan 8.230 nan 0.000 0.495 358 G N 0.805 109.622 108.800 0.029 0.000 2.475 358 G HA2 -0.150 3.811 3.960 0.001 0.000 0.223 358 G HA3 -0.150 3.811 3.960 0.001 0.000 0.223 358 G C -0.048 174.710 174.900 -0.236 0.000 1.201 358 G CA 0.324 45.355 45.100 -0.114 0.000 0.962 358 G HN 1.276 nan 8.290 nan 0.000 0.586 359 M N -0.367 118.882 119.600 -0.583 0.000 2.367 359 M HA 0.519 5.000 4.480 0.001 0.000 0.256 359 M C -0.215 175.627 176.300 -0.763 0.000 1.091 359 M CA 0.229 55.088 55.300 -0.736 0.000 1.049 359 M CB 0.304 32.239 32.600 -1.108 0.000 1.406 359 M HN 0.296 nan 8.290 nan 0.000 0.498 360 F N -1.177 118.696 119.950 -0.128 0.000 2.613 360 F HA 0.599 5.126 4.527 0.000 0.000 0.342 360 F C 0.104 175.919 175.800 0.024 0.000 1.066 360 F CA -1.170 56.807 58.000 -0.038 0.000 1.002 360 F CB 1.624 40.607 39.000 -0.029 0.000 1.319 360 F HN -0.292 nan 8.300 nan 0.000 0.495 361 S N 0.702 116.593 115.700 0.318 0.000 2.668 361 S HA 0.444 4.915 4.470 0.001 0.000 0.277 361 S C -1.641 173.142 174.600 0.306 0.000 1.170 361 S CA -0.417 57.937 58.200 0.256 0.000 0.994 361 S CB 0.241 63.541 63.200 0.167 0.000 1.051 361 S HN 0.415 nan 8.310 nan 0.000 0.484 362 F N 5.358 125.348 119.950 0.067 0.000 2.515 362 F HA 0.251 4.778 4.527 0.001 0.000 0.353 362 F C 2.035 177.924 175.800 0.148 0.000 1.213 362 F CA -0.386 57.570 58.000 -0.074 0.000 1.194 362 F CB 0.259 38.960 39.000 -0.498 0.000 1.488 362 F HN 0.813 nan 8.300 nan 0.000 0.619 363 T N 0.164 114.809 114.554 0.152 0.000 2.759 363 T HA -0.015 4.335 4.350 0.001 0.000 0.269 363 T C 1.854 176.763 174.700 0.347 0.000 1.042 363 T CA 1.317 63.608 62.100 0.319 0.000 1.140 363 T CB -0.564 68.439 68.868 0.225 0.000 0.864 363 T HN 1.031 nan 8.240 nan 0.000 0.455 364 G N 0.403 109.196 108.800 -0.013 0.000 2.179 364 G HA2 -0.130 3.830 3.960 0.001 0.000 0.220 364 G HA3 -0.130 3.830 3.960 0.001 0.000 0.220 364 G C -0.181 174.703 174.900 -0.027 0.000 0.990 364 G CA -0.132 44.940 45.100 -0.047 0.000 0.646 364 G HN 0.595 nan 8.290 nan 0.000 0.517 365 L N 2.776 124.010 121.223 0.020 0.000 2.490 365 L HA 0.456 4.796 4.340 0.001 0.000 0.274 365 L C 1.713 178.552 176.870 -0.052 0.000 1.201 365 L CA 0.839 55.702 54.840 0.038 0.000 0.869 365 L CB 0.475 42.571 42.059 0.060 0.000 1.123 365 L HN 0.479 nan 8.230 nan 0.000 0.484 366 T N 1.670 116.200 114.554 -0.040 0.000 2.813 366 T HA 0.231 4.582 4.350 0.001 0.000 0.297 366 T C -1.517 173.127 174.700 -0.094 0.000 1.036 366 T CA -1.280 60.774 62.100 -0.077 0.000 1.044 366 T CB 0.660 69.480 68.868 -0.080 0.000 0.993 366 T HN 0.574 nan 8.240 nan 0.000 0.535 367 P HA -0.201 nan 4.420 nan 0.000 0.218 367 P C 1.521 178.754 177.300 -0.112 0.000 1.148 367 P CA 1.256 64.303 63.100 -0.088 0.000 0.822 367 P CB 0.111 31.768 31.700 -0.071 0.000 0.784 368 Q N -0.642 119.047 119.800 -0.185 0.000 2.096 368 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 368 Q C 2.341 178.161 176.000 -0.301 0.000 0.982 368 Q CA 1.774 57.383 55.803 -0.323 0.000 0.850 368 Q CB -0.342 28.045 28.738 -0.585 0.000 0.901 368 Q HN 0.212 nan 8.270 nan 0.000 0.422 369 M N -0.886 118.593 119.600 -0.201 0.000 2.123 369 M HA -0.140 4.340 4.480 0.001 0.000 0.263 369 M C 2.165 178.484 176.300 0.033 0.000 1.069 369 M CA 0.927 56.238 55.300 0.019 0.000 1.133 369 M CB -0.038 32.603 32.600 0.068 0.000 1.356 369 M HN 0.089 nan 8.290 nan 0.000 0.415 370 V N 0.880 120.784 119.914 -0.017 0.000 2.392 370 V HA -0.293 3.828 4.120 0.001 0.000 0.249 370 V C 2.350 178.430 176.094 -0.024 0.000 1.059 370 V CA 1.869 64.157 62.300 -0.020 0.000 1.051 370 V CB -0.845 30.956 31.823 -0.036 0.000 0.658 370 V HN 0.479 nan 8.190 nan 0.000 0.455 371 K N 0.386 120.770 120.400 -0.026 0.000 2.057 371 K HA -0.212 4.109 4.320 0.001 0.000 0.206 371 K C 2.399 178.991 176.600 -0.013 0.000 1.050 371 K CA 1.646 57.918 56.287 -0.026 0.000 0.935 371 K CB -0.123 32.364 32.500 -0.023 0.000 0.715 371 K HN 0.350 nan 8.250 nan 0.000 0.439 372 R N 0.757 121.282 120.500 0.041 0.000 2.096 372 R HA -0.069 4.271 4.340 0.001 0.000 0.235 372 R C 2.280 178.605 176.300 0.042 0.000 1.127 372 R CA 1.082 57.209 56.100 0.045 0.000 0.968 372 R CB -0.267 30.123 30.300 0.149 0.000 0.861 372 R HN 0.210 nan 8.270 nan 0.000 0.440 373 L N 0.599 121.870 121.223 0.080 0.000 2.042 373 L HA -0.221 4.120 4.340 0.001 0.000 0.210 373 L C 2.700 179.565 176.870 -0.008 0.000 1.076 373 L CA 2.025 56.927 54.840 0.105 0.000 0.749 373 L CB -0.492 41.578 42.059 0.018 0.000 0.893 373 L HN 0.459 nan 8.230 nan 0.000 0.432 374 E N 0.207 120.323 120.200 -0.139 0.000 2.008 374 E HA -0.228 4.122 4.350 0.001 0.000 0.191 374 E C 1.989 178.446 176.600 -0.238 0.000 0.986 374 E CA 1.255 57.447 56.400 -0.347 0.000 0.807 374 E CB -0.017 29.427 29.700 -0.427 0.000 0.766 374 E HN 0.455 nan 8.360 nan 0.000 0.450 375 E N -0.498 119.611 120.200 -0.153 0.000 2.085 375 E HA -0.160 4.190 4.350 0.001 0.000 0.194 375 E C 2.019 178.534 176.600 -0.141 0.000 0.994 375 E CA 1.792 58.123 56.400 -0.115 0.000 0.801 375 E CB 0.023 29.674 29.700 -0.082 0.000 0.743 375 E HN 0.289 nan 8.360 nan 0.000 0.453 376 T N -0.967 113.463 114.554 -0.208 0.000 3.021 376 T HA 0.008 4.359 4.350 0.001 0.000 0.245 376 T C 1.057 175.481 174.700 -0.460 0.000 1.028 376 T CA 0.730 62.602 62.100 -0.381 0.000 1.139 376 T CB -0.026 68.484 68.868 -0.597 0.000 0.884 376 T HN 0.218 nan 8.240 nan 0.000 0.457 377 H N 0.463 119.499 119.070 -0.057 0.000 2.586 377 H HA 0.643 5.199 4.556 0.001 0.000 0.273 377 H C 1.320 176.720 175.328 0.118 0.000 0.997 377 H CA 0.226 56.286 56.048 0.019 0.000 1.177 377 H CB 0.203 29.923 29.762 -0.069 0.000 1.471 377 H HN 0.299 nan 8.280 nan 0.000 0.538 378 A N 0.410 123.274 122.820 0.072 0.000 2.826 378 A HA -0.197 4.124 4.320 0.001 0.000 0.274 378 A C -0.024 177.641 177.584 0.135 0.000 1.443 378 A CA 0.730 52.805 52.037 0.064 0.000 0.833 378 A CB -2.354 16.729 19.000 0.138 0.000 1.023 378 A HN 0.176 nan 8.150 nan 0.000 0.600 379 V N 0.645 120.591 119.914 0.052 0.000 2.328 379 V HA 0.448 4.568 4.120 0.001 0.000 0.278 379 V C -0.157 175.915 176.094 -0.036 0.000 1.021 379 V CA -0.526 61.845 62.300 0.118 0.000 0.838 379 V CB 0.840 32.735 31.823 0.121 0.000 0.999 379 V HN 0.357 nan 8.190 nan 0.000 0.447 380 Y N 5.964 126.325 120.300 0.101 0.000 2.365 380 Y HA 0.638 5.188 4.550 0.001 0.000 0.340 380 Y C -0.033 175.881 175.900 0.023 0.000 1.016 380 Y CA -0.374 57.764 58.100 0.064 0.000 1.196 380 Y CB 0.988 39.492 38.460 0.074 0.000 1.167 380 Y HN 0.440 nan 8.280 nan 0.000 0.509 381 L N 2.239 123.533 121.223 0.119 0.000 2.376 381 L HA 0.575 4.916 4.340 0.001 0.000 0.258 381 L C -0.702 176.204 176.870 0.061 0.000 1.013 381 L CA -0.988 53.898 54.840 0.076 0.000 0.822 381 L CB 2.010 44.089 42.059 0.034 0.000 1.388 381 L HN 0.242 nan 8.230 nan 0.000 0.413 382 V N 1.475 121.413 119.914 0.040 0.000 2.715 382 V HA 0.162 4.283 4.120 0.001 0.000 0.299 382 V C 1.313 177.403 176.094 -0.008 0.000 1.054 382 V CA 0.402 62.714 62.300 0.021 0.000 1.077 382 V CB 1.217 33.041 31.823 0.003 0.000 0.972 382 V HN 0.972 nan 8.190 nan 0.000 0.484 383 A N 3.315 126.130 122.820 -0.008 0.000 2.186 383 A HA -0.118 4.202 4.320 0.001 0.000 0.219 383 A C 2.183 179.729 177.584 -0.063 0.000 1.159 383 A CA 1.717 53.736 52.037 -0.030 0.000 0.680 383 A CB -0.485 18.504 19.000 -0.019 0.000 0.787 383 A HN 1.077 nan 8.150 nan 0.000 0.467 384 S N -2.363 113.297 115.700 -0.067 0.000 2.562 384 S HA 0.364 4.834 4.470 0.001 0.000 0.221 384 S C 1.442 175.827 174.600 -0.358 0.000 0.975 384 S CA 1.054 59.179 58.200 -0.125 0.000 0.918 384 S CB -0.182 63.037 63.200 0.032 0.000 0.772 384 S HN 1.853 nan 8.310 nan 0.000 0.531 385 G N 1.209 109.863 108.800 -0.243 0.000 2.176 385 G HA2 -0.258 3.702 3.960 0.001 0.000 0.232 385 G HA3 -0.258 3.702 3.960 0.001 0.000 0.232 385 G C 0.074 174.848 174.900 -0.209 0.000 0.986 385 G CA -0.050 44.885 45.100 -0.276 0.000 0.643 385 G HN 0.674 nan 8.290 nan 0.000 0.522 386 R N 0.759 121.199 120.500 -0.099 0.000 2.491 386 R HA 0.598 4.939 4.340 0.001 0.000 0.283 386 R C 0.089 176.443 176.300 0.091 0.000 1.072 386 R CA 0.621 56.767 56.100 0.077 0.000 1.048 386 R CB 0.459 30.791 30.300 0.054 0.000 0.983 386 R HN 0.736 nan 8.270 nan 0.000 0.450 387 A N 2.899 125.829 122.820 0.184 0.000 2.393 387 A HA 0.347 4.668 4.320 0.001 0.000 0.306 387 A C -0.862 176.898 177.584 0.293 0.000 1.050 387 A CA -0.611 51.537 52.037 0.186 0.000 0.724 387 A CB 1.946 21.009 19.000 0.106 0.000 1.248 387 A HN 0.672 nan 8.150 nan 0.000 0.424 388 S N 2.566 118.412 115.700 0.244 0.000 2.405 388 S HA 0.163 4.634 4.470 0.001 0.000 0.291 388 S C 1.446 176.034 174.600 -0.020 0.000 1.137 388 S CA -0.541 57.719 58.200 0.100 0.000 1.061 388 S CB -0.108 63.122 63.200 0.049 0.000 1.001 388 S HN 0.536 nan 8.310 nan 0.000 0.507 389 I N 2.746 123.279 120.570 -0.062 0.000 2.454 389 I HA -0.148 4.022 4.170 0.001 0.000 0.254 389 I C 2.406 178.471 176.117 -0.086 0.000 1.156 389 I CA 0.830 62.096 61.300 -0.057 0.000 1.433 389 I CB -1.577 36.396 38.000 -0.044 0.000 1.082 389 I HN 0.654 nan 8.210 nan 0.000 0.432 390 A N 0.867 123.611 122.820 -0.127 0.000 2.121 390 A HA -0.014 4.306 4.320 0.001 0.000 0.218 390 A C 2.369 179.830 177.584 -0.205 0.000 1.154 390 A CA 1.403 53.337 52.037 -0.173 0.000 0.679 390 A CB -1.035 17.862 19.000 -0.172 0.000 0.795 390 A HN 0.435 nan 8.150 nan 0.000 0.458 391 G N -0.839 107.873 108.800 -0.146 0.000 2.744 391 G HA2 0.253 4.213 3.960 0.001 0.000 0.211 391 G HA3 0.253 4.213 3.960 0.001 0.000 0.211 391 G C 0.555 175.393 174.900 -0.103 0.000 1.143 391 G CA -0.041 44.978 45.100 -0.134 0.000 0.788 391 G HN 0.416 nan 8.290 nan 0.000 0.534 392 L N 0.939 122.104 121.223 -0.096 0.000 2.357 392 L HA 0.467 4.807 4.340 0.001 0.000 0.273 392 L C -0.172 176.643 176.870 -0.091 0.000 1.080 392 L CA -0.846 53.946 54.840 -0.079 0.000 0.803 392 L CB 1.559 43.575 42.059 -0.072 0.000 1.174 392 L HN 0.351 nan 8.230 nan 0.000 0.443 393 N N -0.215 118.439 118.700 -0.077 0.000 2.927 393 N HA 0.149 4.889 4.740 0.001 0.000 0.248 393 N C -0.284 175.190 175.510 -0.060 0.000 1.443 393 N CA -0.835 52.172 53.050 -0.072 0.000 0.870 393 N CB 0.791 39.233 38.487 -0.074 0.000 1.444 393 N HN 0.244 nan 8.380 nan 0.000 0.519 394 Q N -0.501 119.271 119.800 -0.046 0.000 2.376 394 Q HA 0.109 4.449 4.340 0.001 0.000 0.211 394 Q C 1.372 177.359 176.000 -0.022 0.000 0.986 394 Q CA 2.139 57.923 55.803 -0.032 0.000 0.886 394 Q CB -0.596 28.134 28.738 -0.014 0.000 0.927 394 Q HN 0.843 nan 8.270 nan 0.000 0.457 395 G N -0.567 108.219 108.800 -0.024 0.000 3.088 395 G HA2 -0.056 3.905 3.960 0.001 0.000 0.217 395 G HA3 -0.056 3.905 3.960 0.001 0.000 0.217 395 G C 0.719 175.612 174.900 -0.011 0.000 1.159 395 G CA 0.472 45.564 45.100 -0.014 0.000 0.760 395 G HN 0.502 nan 8.290 nan 0.000 0.550 396 N N -1.147 117.544 118.700 -0.015 0.000 2.075 396 N HA -0.002 4.738 4.740 0.001 0.000 0.226 396 N C 1.445 176.966 175.510 0.019 0.000 1.343 396 N CA 0.364 53.424 53.050 0.018 0.000 0.881 396 N CB 0.022 38.514 38.487 0.008 0.000 1.100 396 N HN -0.047 nan 8.380 nan 0.000 0.495 397 V N 1.375 121.247 119.914 -0.070 0.000 2.282 397 V HA -0.234 3.886 4.120 0.001 0.000 0.249 397 V C 2.482 178.454 176.094 -0.203 0.000 1.057 397 V CA 2.218 64.413 62.300 -0.176 0.000 1.032 397 V CB -0.499 31.137 31.823 -0.312 0.000 0.645 397 V HN 0.380 nan 8.190 nan 0.000 0.447 398 E N -0.931 119.184 120.200 -0.143 0.000 2.038 398 E HA -0.270 4.081 4.350 0.001 0.000 0.195 398 E C 2.161 178.782 176.600 0.036 0.000 1.000 398 E CA 1.976 58.392 56.400 0.028 0.000 0.803 398 E CB -0.279 29.508 29.700 0.144 0.000 0.750 398 E HN 0.749 nan 8.360 nan 0.000 0.448 399 Y N 1.105 121.384 120.300 -0.035 0.000 2.151 399 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 399 Y C 2.173 178.037 175.900 -0.061 0.000 1.166 399 Y CA 1.497 59.580 58.100 -0.029 0.000 1.163 399 Y CB -0.202 38.252 38.460 -0.010 0.000 0.974 399 Y HN -0.152 nan 8.280 nan 0.000 0.511 400 V N 0.117 120.038 119.914 0.012 0.000 2.358 400 V HA -0.286 3.835 4.120 0.001 0.000 0.246 400 V C 2.640 178.615 176.094 -0.199 0.000 1.047 400 V CA 1.650 63.901 62.300 -0.081 0.000 1.035 400 V CB -1.505 30.304 31.823 -0.023 0.000 0.658 400 V HN 0.557 nan 8.190 nan 0.000 0.452 401 A N -0.161 122.555 122.820 -0.173 0.000 1.933 401 A HA -0.222 4.099 4.320 0.001 0.000 0.218 401 A C 2.293 179.742 177.584 -0.226 0.000 1.175 401 A CA 1.868 53.790 52.037 -0.192 0.000 0.628 401 A CB -0.382 18.567 19.000 -0.084 0.000 0.814 401 A HN 0.548 nan 8.150 nan 0.000 0.444 402 K N -0.439 119.826 120.400 -0.225 0.000 2.155 402 K HA 0.068 4.388 4.320 0.001 0.000 0.203 402 K C 2.260 178.635 176.600 -0.374 0.000 1.052 402 K CA 0.872 57.010 56.287 -0.249 0.000 0.948 402 K CB -0.223 32.150 32.500 -0.211 0.000 0.728 402 K HN 0.433 nan 8.250 nan 0.000 0.448 403 A N 1.526 124.027 122.820 -0.532 0.000 1.898 403 A HA -0.099 4.221 4.320 0.001 0.000 0.216 403 A C 2.088 179.318 177.584 -0.590 0.000 1.181 403 A CA 1.061 52.605 52.037 -0.823 0.000 0.620 403 A CB -0.491 18.031 19.000 -0.797 0.000 0.819 403 A HN 0.132 nan 8.150 nan 0.000 0.442 404 I N -0.261 120.080 120.570 -0.382 0.000 2.226 404 I HA -0.276 3.894 4.170 0.001 0.000 0.245 404 I C 2.281 178.258 176.117 -0.234 0.000 1.100 404 I CA 2.020 63.151 61.300 -0.281 0.000 1.374 404 I CB -0.440 37.358 38.000 -0.337 0.000 1.057 404 I HN 0.452 nan 8.210 nan 0.000 0.413 405 D N 0.681 120.927 120.400 -0.255 0.000 2.104 405 D HA -0.266 4.374 4.640 0.001 0.000 0.194 405 D C 2.210 178.454 176.300 -0.093 0.000 0.994 405 D CA 1.269 55.171 54.000 -0.163 0.000 0.830 405 D CB 0.041 40.746 40.800 -0.158 0.000 0.959 405 D HN 0.159 nan 8.370 nan 0.000 0.452 406 E N 0.191 120.301 120.200 -0.151 0.000 2.031 406 E HA -0.149 4.201 4.350 0.001 0.000 0.193 406 E C 2.297 178.904 176.600 0.012 0.000 0.994 406 E CA 0.776 57.133 56.400 -0.071 0.000 0.800 406 E CB -0.418 29.213 29.700 -0.114 0.000 0.752 406 E HN 0.230 nan 8.360 nan 0.000 0.447 407 V N 0.751 120.645 119.914 -0.033 0.000 2.332 407 V HA -0.255 3.865 4.120 0.001 0.000 0.248 407 V C 2.712 178.945 176.094 0.231 0.000 1.055 407 V CA 1.587 63.954 62.300 0.110 0.000 1.038 407 V CB -0.404 31.468 31.823 0.082 0.000 0.651 407 V HN 0.129 nan 8.190 nan 0.000 0.450 408 V N -0.242 119.770 119.914 0.163 0.000 2.343 408 V HA -0.261 3.859 4.120 0.001 0.000 0.247 408 V C 2.506 178.714 176.094 0.191 0.000 1.051 408 V CA 2.133 64.563 62.300 0.217 0.000 1.036 408 V CB -0.769 31.194 31.823 0.233 0.000 0.654 408 V HN 0.492 nan 8.190 nan 0.000 0.451 409 R N -1.323 119.259 120.500 0.136 0.000 2.119 409 R HA -0.048 4.292 4.340 0.001 0.000 0.222 409 R C 2.212 178.555 176.300 0.071 0.000 1.088 409 R CA 1.305 57.462 56.100 0.095 0.000 0.984 409 R CB -0.383 29.956 30.300 0.066 0.000 0.884 409 R HN 0.497 nan 8.270 nan 0.000 0.447 410 F N 0.179 120.072 119.950 -0.096 0.000 2.216 410 F HA -0.178 4.350 4.527 0.001 0.000 0.300 410 F C 0.703 176.281 175.800 -0.369 0.000 1.085 410 F CA 1.314 59.149 58.000 -0.275 0.000 1.326 410 F CB 0.180 38.925 39.000 -0.426 0.000 1.027 410 F HN -0.055 nan 8.300 nan 0.000 0.497 411 Y N 0.211 120.602 120.300 0.152 0.000 2.756 411 Y HA 0.534 5.084 4.550 0.001 0.000 0.300 411 Y C 0.673 176.587 175.900 0.023 0.000 1.113 411 Y CA -0.417 57.722 58.100 0.066 0.000 1.291 411 Y CB -0.840 37.705 38.460 0.143 0.000 1.175 411 Y HN 0.039 nan 8.280 nan 0.000 0.534 412 A N 0.000 122.871 122.820 0.084 0.000 2.254 412 A HA 0.000 4.320 4.320 0.001 0.000 0.244 412 A CA 0.000 52.073 52.037 0.060 0.000 0.836 412 A CB 0.000 19.028 19.000 0.047 0.000 0.831 412 A HN 0.000 nan 8.150 nan 0.000 0.486