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 3mas_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKISGGSVVE MQGDEMTRII WELIKEKLIF PYVELDLHSY DLGIENRDAT DATA SEQUENCE NDQVTKDAAE AIKKHNVGVK CATITPDEKR VEEFKLKQMW KSPNGTIRNI DATA SEQUENCE LGGTVFREAI ICKNIPRLVS GWVKPIIIGH HAXXXXXRAT DFVVPGPGKV DATA SEQUENCE EITYTPSDGT QKVTYLVHNF EEGGGVAMGM YNQDKSIEDF AHSSFQMALS DATA SEQUENCE KGWPLYLSTK NTILKKYDGR FKDIFQEIYD KQYKSQFEAQ KIWYEHRLID DATA SEQUENCE DMVAQAMKSE GGFIWACKNX XXXXXXXXXX XXXGSLGMMT SVLVCPDGKT DATA SEQUENCE VEAEAAHGTV TRHYRMYQKG QETSTNPIAS IFAWTRGLAH RAKLDNNKEL DATA SEQUENCE AFFANALEEV SIETIEAGFM TKDLAACIKG LPNVQRSDYL NTFEFMDKLG DATA SEQUENCE ENLKIKLAQA KL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 4 K N 1.241 121.627 120.400 -0.023 0.000 2.606 4 K HA -0.022 4.297 4.320 -0.003 0.000 0.279 4 K C -0.016 176.563 176.600 -0.035 0.000 0.961 4 K CA 0.416 56.680 56.287 -0.038 0.000 1.002 4 K CB 0.117 32.580 32.500 -0.062 0.000 0.871 4 K HN 0.301 nan 8.250 nan 0.000 0.508 5 I N 1.317 121.851 120.570 -0.059 0.000 2.396 5 I HA 0.029 4.198 4.170 -0.003 0.000 0.292 5 I C 0.557 176.650 176.117 -0.040 0.000 0.999 5 I CA -0.173 61.096 61.300 -0.052 0.000 1.310 5 I CB 1.111 39.055 38.000 -0.094 0.000 1.404 5 I HN 0.475 nan 8.210 nan 0.000 0.496 6 S N 4.600 120.291 115.700 -0.016 0.000 2.503 6 S HA 0.231 4.700 4.470 -0.003 0.000 0.317 6 S C 1.311 175.917 174.600 0.010 0.000 1.162 6 S CA -0.061 58.136 58.200 -0.004 0.000 1.124 6 S CB -0.255 62.947 63.200 0.004 0.000 1.207 6 S HN 0.860 nan 8.310 nan 0.000 0.538 7 G N 3.707 112.514 108.800 0.012 0.000 2.424 7 G HA2 0.448 4.406 3.960 -0.003 0.000 0.214 7 G HA3 0.448 4.406 3.960 -0.003 0.000 0.214 7 G C 0.917 175.854 174.900 0.062 0.000 1.202 7 G CA 0.456 45.581 45.100 0.040 0.000 0.793 7 G HN 1.558 nan 8.290 nan 0.000 0.534 8 G N -1.119 107.717 108.800 0.059 0.000 2.447 8 G HA2 0.235 4.194 3.960 -0.003 0.000 0.220 8 G HA3 0.235 4.194 3.960 -0.003 0.000 0.220 8 G C -0.032 174.931 174.900 0.106 0.000 1.261 8 G CA 0.217 45.366 45.100 0.081 0.000 1.000 8 G HN 1.423 nan 8.290 nan 0.000 0.515 9 S N -0.856 114.949 115.700 0.174 0.000 2.489 9 S HA 0.709 5.177 4.470 -0.003 0.000 0.277 9 S C -0.235 174.510 174.600 0.242 0.000 1.230 9 S CA -0.174 58.183 58.200 0.262 0.000 1.053 9 S CB 1.749 65.278 63.200 0.549 0.000 0.955 9 S HN 1.671 nan 8.310 nan 0.000 0.488 10 V N 3.130 123.174 119.914 0.216 0.000 2.808 10 V HA 0.348 4.466 4.120 -0.003 0.000 0.308 10 V C -0.650 175.566 176.094 0.203 0.000 1.099 10 V CA -0.878 61.536 62.300 0.190 0.000 0.920 10 V CB 2.330 34.253 31.823 0.167 0.000 1.014 10 V HN 0.826 nan 8.190 nan 0.000 0.425 11 V N 3.878 123.884 119.914 0.153 0.000 2.320 11 V HA 0.343 4.462 4.120 -0.003 0.000 0.265 11 V C 0.311 176.471 176.094 0.110 0.000 1.048 11 V CA -0.271 62.128 62.300 0.165 0.000 0.865 11 V CB 0.995 32.871 31.823 0.088 0.000 1.043 11 V HN 0.891 nan 8.190 nan 0.000 0.474 12 E N 5.615 125.915 120.200 0.167 0.000 2.277 12 E HA 0.601 4.949 4.350 -0.003 0.000 0.274 12 E C -1.113 175.582 176.600 0.158 0.000 1.022 12 E CA -0.594 55.893 56.400 0.144 0.000 0.853 12 E CB 1.408 31.281 29.700 0.288 0.000 1.086 12 E HN 0.611 nan 8.360 nan 0.000 0.397 13 M N 3.423 123.043 119.600 0.033 0.000 2.165 13 M HA 0.225 4.704 4.480 -0.003 0.000 0.283 13 M C -1.004 175.107 176.300 -0.314 0.000 0.978 13 M CA -0.539 54.713 55.300 -0.080 0.000 0.948 13 M CB 2.294 34.809 32.600 -0.141 0.000 1.599 13 M HN 0.326 nan 8.290 nan 0.000 0.450 14 Q N 1.049 120.713 119.800 -0.226 0.000 2.259 14 Q HA 0.661 4.999 4.340 -0.003 0.000 0.249 14 Q C 0.502 176.284 176.000 -0.363 0.000 0.914 14 Q CA -0.439 55.143 55.803 -0.369 0.000 0.904 14 Q CB 1.903 30.577 28.738 -0.107 0.000 1.213 14 Q HN 0.871 nan 8.270 nan 0.000 0.428 15 G N 1.198 109.736 108.800 -0.436 0.000 3.019 15 G HA2 0.324 4.282 3.960 -0.003 0.000 0.152 15 G HA3 0.324 4.282 3.960 -0.003 0.000 0.152 15 G C -0.740 174.020 174.900 -0.233 0.000 1.320 15 G CA -0.317 44.587 45.100 -0.328 0.000 1.013 15 G HN 0.565 nan 8.290 nan 0.000 0.593 16 D N -0.339 119.929 120.400 -0.220 0.000 2.547 16 D HA 0.361 4.999 4.640 -0.003 0.000 0.231 16 D C -0.015 176.113 176.300 -0.287 0.000 1.099 16 D CA -0.171 53.694 54.000 -0.225 0.000 0.901 16 D CB 2.296 42.969 40.800 -0.211 0.000 1.478 16 D HN 0.616 nan 8.370 nan 0.000 0.471 17 E N -0.458 119.448 120.200 -0.490 0.000 3.492 17 E HA -0.353 3.996 4.350 -0.003 0.000 0.303 17 E C 1.013 177.298 176.600 -0.525 0.000 1.507 17 E CA 0.568 56.358 56.400 -1.016 0.000 2.055 17 E CB -0.861 28.396 29.700 -0.737 0.000 1.950 17 E HN 0.370 nan 8.360 nan 0.000 0.470 18 M N 1.431 120.881 119.600 -0.250 0.000 2.082 18 M HA -0.166 4.313 4.480 -0.003 0.000 0.258 18 M C 2.498 178.783 176.300 -0.024 0.000 1.069 18 M CA 3.170 58.467 55.300 -0.006 0.000 1.102 18 M CB -0.882 31.779 32.600 0.102 0.000 1.336 18 M HN 0.657 nan 8.290 nan 0.000 0.404 19 T N -2.043 112.505 114.554 -0.010 0.000 2.746 19 T HA -0.202 4.147 4.350 -0.003 0.000 0.267 19 T C 2.001 176.756 174.700 0.092 0.000 1.039 19 T CA 1.539 63.683 62.100 0.073 0.000 1.142 19 T CB -0.701 68.200 68.868 0.054 0.000 0.866 19 T HN 0.523 nan 8.240 nan 0.000 0.444 20 R N 0.819 121.306 120.500 -0.023 0.000 2.152 20 R HA 0.013 4.351 4.340 -0.003 0.000 0.232 20 R C 2.285 178.647 176.300 0.104 0.000 1.117 20 R CA 1.105 57.209 56.100 0.006 0.000 0.981 20 R CB -0.422 29.826 30.300 -0.087 0.000 0.870 20 R HN 0.511 nan 8.270 nan 0.000 0.451 21 I N 0.669 121.255 120.570 0.028 0.000 2.206 21 I HA -0.231 3.938 4.170 -0.003 0.000 0.239 21 I C 2.291 178.419 176.117 0.019 0.000 1.078 21 I CA 0.858 62.154 61.300 -0.007 0.000 1.367 21 I CB -0.310 37.577 38.000 -0.189 0.000 1.078 21 I HN 0.215 nan 8.210 nan 0.000 0.413 22 I N -0.989 119.594 120.570 0.022 0.000 2.567 22 I HA -0.258 3.910 4.170 -0.003 0.000 0.257 22 I C 2.351 178.531 176.117 0.105 0.000 1.184 22 I CA 1.303 62.617 61.300 0.023 0.000 1.451 22 I CB -0.699 37.335 38.000 0.057 0.000 1.089 22 I HN 0.369 nan 8.210 nan 0.000 0.441 23 W N 2.114 123.420 121.300 0.011 0.000 2.388 23 W HA -0.134 4.524 4.660 -0.002 0.000 0.294 23 W C 1.954 178.484 176.519 0.017 0.000 1.212 23 W CA 1.495 58.882 57.345 0.069 0.000 1.271 23 W CB 0.048 29.567 29.460 0.098 0.000 1.126 23 W HN 0.228 nan 8.180 nan 0.000 0.535 24 E N 0.681 120.979 120.200 0.163 0.000 2.152 24 E HA -0.132 4.217 4.350 -0.003 0.000 0.192 24 E C 2.292 178.841 176.600 -0.085 0.000 0.983 24 E CA 1.033 57.463 56.400 0.050 0.000 0.818 24 E CB -0.751 29.023 29.700 0.123 0.000 0.758 24 E HN 0.415 nan 8.360 nan 0.000 0.467 25 L N 0.292 121.464 121.223 -0.085 0.000 2.072 25 L HA -0.088 4.250 4.340 -0.003 0.000 0.205 25 L C 2.514 179.252 176.870 -0.221 0.000 1.079 25 L CA 0.743 55.512 54.840 -0.119 0.000 0.752 25 L CB -0.392 41.594 42.059 -0.121 0.000 0.906 25 L HN 0.072 nan 8.230 nan 0.000 0.436 26 I N 0.062 120.452 120.570 -0.301 0.000 2.127 26 I HA -0.345 3.823 4.170 -0.003 0.000 0.241 26 I C 2.672 178.368 176.117 -0.702 0.000 1.075 26 I CA 1.549 62.568 61.300 -0.468 0.000 1.334 26 I CB -0.294 37.366 38.000 -0.567 0.000 1.040 26 I HN 0.234 nan 8.210 nan 0.000 0.405 27 K N 0.657 120.534 120.400 -0.872 0.000 2.063 27 K HA -0.240 4.078 4.320 -0.003 0.000 0.208 27 K C 2.055 178.053 176.600 -1.004 0.000 1.048 27 K CA 1.987 57.532 56.287 -1.236 0.000 0.928 27 K CB -0.020 31.837 32.500 -1.072 0.000 0.713 27 K HN 0.510 nan 8.250 nan 0.000 0.442 28 E N -0.391 119.532 120.200 -0.462 0.000 2.190 28 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 28 E C 1.526 178.060 176.600 -0.109 0.000 0.978 28 E CA 0.488 56.813 56.400 -0.126 0.000 0.839 28 E CB 0.202 29.910 29.700 0.013 0.000 0.787 28 E HN 0.051 nan 8.360 nan 0.000 0.473 29 K N 0.533 120.842 120.400 -0.153 0.000 2.128 29 K HA 0.127 4.445 4.320 -0.003 0.000 0.202 29 K C 2.093 178.665 176.600 -0.046 0.000 1.050 29 K CA 0.704 56.938 56.287 -0.089 0.000 0.966 29 K CB 0.302 32.751 32.500 -0.086 0.000 0.759 29 K HN 0.248 nan 8.250 nan 0.000 0.454 30 L N 0.027 121.174 121.223 -0.126 0.000 2.672 30 L HA 0.147 4.486 4.340 -0.003 0.000 0.236 30 L C 1.756 178.676 176.870 0.085 0.000 1.092 30 L CA -0.025 54.802 54.840 -0.021 0.000 0.887 30 L CB 0.240 42.195 42.059 -0.172 0.000 1.168 30 L HN -0.007 nan 8.230 nan 0.000 0.502 31 I N -1.198 119.261 120.570 -0.186 0.000 3.366 31 I HA 0.012 4.180 4.170 -0.003 0.000 0.267 31 I C 2.269 178.337 176.117 -0.082 0.000 1.149 31 I CA 0.998 62.179 61.300 -0.198 0.000 1.436 31 I CB -0.824 36.733 38.000 -0.739 0.000 1.379 31 I HN 0.086 nan 8.210 nan 0.000 0.460 32 F N 2.254 122.073 119.950 -0.218 0.000 2.102 32 F HA -0.118 4.407 4.527 -0.003 0.000 0.298 32 F C -0.315 175.337 175.800 -0.247 0.000 1.105 32 F CA 1.081 58.958 58.000 -0.206 0.000 1.239 32 F CB -1.589 37.300 39.000 -0.185 0.000 0.991 32 F HN 0.109 nan 8.300 nan 0.000 0.474 33 P HA -0.143 nan 4.420 nan 0.000 0.231 33 P C -0.130 176.742 177.300 -0.713 0.000 1.158 33 P CA 1.644 64.445 63.100 -0.498 0.000 0.763 33 P CB -0.265 30.980 31.700 -0.759 0.000 0.805 34 Y N -3.423 116.822 120.300 -0.093 0.000 2.494 34 Y HA 0.213 4.761 4.550 -0.003 0.000 0.271 34 Y C 0.705 176.415 175.900 -0.316 0.000 1.113 34 Y CA -0.264 57.718 58.100 -0.196 0.000 1.240 34 Y CB 0.843 39.172 38.460 -0.217 0.000 1.268 34 Y HN -0.387 nan 8.280 nan 0.000 0.510 35 V N 1.365 121.177 119.914 -0.171 0.000 2.656 35 V HA 0.363 4.481 4.120 -0.003 0.000 0.307 35 V C -0.663 175.403 176.094 -0.046 0.000 1.051 35 V CA -1.117 61.081 62.300 -0.171 0.000 0.893 35 V CB 2.247 33.907 31.823 -0.272 0.000 0.999 35 V HN -0.037 nan 8.190 nan 0.000 0.426 36 E N 4.205 124.376 120.200 -0.048 0.000 2.151 36 E HA 0.642 4.991 4.350 -0.003 0.000 0.275 36 E C -1.257 175.340 176.600 -0.006 0.000 0.936 36 E CA -0.363 56.013 56.400 -0.041 0.000 0.777 36 E CB 2.466 32.129 29.700 -0.062 0.000 1.108 36 E HN 0.486 nan 8.360 nan 0.000 0.401 37 L N 2.054 123.285 121.223 0.013 0.000 2.386 37 L HA 0.301 4.640 4.340 -0.003 0.000 0.271 37 L C -0.119 176.737 176.870 -0.023 0.000 0.993 37 L CA -0.984 53.879 54.840 0.038 0.000 0.819 37 L CB 1.832 43.969 42.059 0.131 0.000 1.294 37 L HN 0.217 nan 8.230 nan 0.000 0.414 38 D N 4.008 124.383 120.400 -0.042 0.000 2.429 38 D HA 0.094 4.732 4.640 -0.003 0.000 0.253 38 D C -0.210 175.910 176.300 -0.301 0.000 1.294 38 D CA 0.499 54.409 54.000 -0.150 0.000 1.063 38 D CB 0.572 41.321 40.800 -0.085 0.000 1.096 38 D HN 0.239 nan 8.370 nan 0.000 0.516 39 L N 3.218 124.292 121.223 -0.249 0.000 2.260 39 L HA 0.134 4.473 4.340 -0.003 0.000 0.289 39 L C -0.195 176.488 176.870 -0.311 0.000 1.057 39 L CA -0.632 54.112 54.840 -0.160 0.000 0.811 39 L CB 0.282 42.358 42.059 0.028 0.000 1.184 39 L HN 0.317 nan 8.230 nan 0.000 0.429 40 H N 2.361 121.422 119.070 -0.015 0.000 2.788 40 H HA 0.144 4.699 4.556 -0.003 0.000 0.254 40 H C 0.121 175.448 175.328 -0.002 0.000 1.541 40 H CA -0.146 55.869 56.048 -0.055 0.000 1.295 40 H CB 0.681 30.409 29.762 -0.057 0.000 1.592 40 H HN 0.420 nan 8.280 nan 0.000 0.545 41 S N 3.051 118.722 115.700 -0.047 0.000 2.475 41 S HA 0.307 4.776 4.470 -0.003 0.000 0.281 41 S C -0.909 173.571 174.600 -0.201 0.000 1.198 41 S CA -0.549 57.661 58.200 0.018 0.000 1.063 41 S CB 0.134 63.377 63.200 0.072 0.000 0.972 41 S HN 0.413 nan 8.310 nan 0.000 0.486 42 Y N 2.146 122.464 120.300 0.029 0.000 2.446 42 Y HA 0.400 4.949 4.550 -0.003 0.000 0.345 42 Y C 0.051 175.929 175.900 -0.038 0.000 0.984 42 Y CA -1.231 56.863 58.100 -0.011 0.000 1.058 42 Y CB 1.344 39.783 38.460 -0.034 0.000 1.220 42 Y HN 0.554 nan 8.280 nan 0.000 0.455 43 D N 3.258 123.706 120.400 0.081 0.000 2.443 43 D HA 0.233 4.872 4.640 -0.003 0.000 0.221 43 D C -0.249 176.025 176.300 -0.043 0.000 1.097 43 D CA 0.010 54.012 54.000 0.003 0.000 0.865 43 D CB 0.657 41.451 40.800 -0.010 0.000 1.034 43 D HN 0.626 nan 8.370 nan 0.000 0.511 44 L N 3.045 124.214 121.223 -0.090 0.000 2.783 44 L HA 0.319 4.657 4.340 -0.003 0.000 0.236 44 L C 1.351 178.120 176.870 -0.168 0.000 1.225 44 L CA -0.568 54.189 54.840 -0.138 0.000 1.026 44 L CB 0.207 42.170 42.059 -0.160 0.000 1.314 44 L HN 0.335 nan 8.230 nan 0.000 0.489 45 G N 0.054 108.765 108.800 -0.148 0.000 2.380 45 G HA2 0.080 4.038 3.960 -0.003 0.000 0.242 45 G HA3 0.080 4.038 3.960 -0.003 0.000 0.242 45 G C 0.950 175.730 174.900 -0.198 0.000 1.298 45 G CA -0.371 44.632 45.100 -0.161 0.000 0.878 45 G HN 0.136 nan 8.290 nan 0.000 0.542 46 I N 1.748 122.159 120.570 -0.264 0.000 2.185 46 I HA -0.247 3.921 4.170 -0.003 0.000 0.246 46 I C 2.431 178.384 176.117 -0.274 0.000 1.088 46 I CA 1.966 63.070 61.300 -0.327 0.000 1.347 46 I CB -0.130 37.529 38.000 -0.569 0.000 1.041 46 I HN 0.708 nan 8.210 nan 0.000 0.415 47 E N -0.032 120.032 120.200 -0.227 0.000 2.051 47 E HA -0.258 4.091 4.350 -0.003 0.000 0.192 47 E C 2.069 178.615 176.600 -0.089 0.000 0.991 47 E CA 1.713 58.056 56.400 -0.095 0.000 0.799 47 E CB -0.530 29.166 29.700 -0.007 0.000 0.748 47 E HN 0.574 nan 8.360 nan 0.000 0.449 48 N N 0.411 119.047 118.700 -0.107 0.000 2.244 48 N HA -0.097 4.641 4.740 -0.003 0.000 0.183 48 N C 1.523 176.926 175.510 -0.179 0.000 1.016 48 N CA 0.895 53.880 53.050 -0.107 0.000 0.866 48 N CB 0.136 38.573 38.487 -0.083 0.000 0.980 48 N HN 0.005 nan 8.380 nan 0.000 0.430 49 R N -0.327 120.020 120.500 -0.254 0.000 2.120 49 R HA -0.094 4.245 4.340 -0.003 0.000 0.234 49 R C 1.347 177.272 176.300 -0.625 0.000 1.123 49 R CA 1.368 57.213 56.100 -0.425 0.000 0.975 49 R CB -0.240 29.789 30.300 -0.451 0.000 0.866 49 R HN 0.348 nan 8.270 nan 0.000 0.446 50 D N 0.344 120.516 120.400 -0.381 0.000 2.077 50 D HA -0.081 4.557 4.640 -0.003 0.000 0.196 50 D C 1.839 178.075 176.300 -0.106 0.000 0.986 50 D CA 1.611 55.514 54.000 -0.162 0.000 0.829 50 D CB -0.098 40.773 40.800 0.118 0.000 0.983 50 D HN 0.158 nan 8.370 nan 0.000 0.453 51 A N -0.468 122.311 122.820 -0.068 0.000 1.917 51 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 51 A C 2.211 179.755 177.584 -0.066 0.000 1.182 51 A CA 2.766 54.783 52.037 -0.032 0.000 0.633 51 A CB -1.214 17.772 19.000 -0.022 0.000 0.819 51 A HN 0.468 nan 8.150 nan 0.000 0.448 52 T N -4.092 110.379 114.554 -0.138 0.000 3.144 52 T HA 0.138 4.486 4.350 -0.003 0.000 0.249 52 T C 0.415 174.996 174.700 -0.198 0.000 1.089 52 T CA 0.356 62.376 62.100 -0.134 0.000 0.989 52 T CB -0.422 68.372 68.868 -0.122 0.000 0.992 52 T HN 0.447 nan 8.240 nan 0.000 0.540 53 N N 1.947 120.465 118.700 -0.304 0.000 2.735 53 N HA -0.201 4.537 4.740 -0.003 0.000 0.248 53 N C 0.179 175.323 175.510 -0.611 0.000 1.083 53 N CA 1.271 54.069 53.050 -0.421 0.000 0.703 53 N CB -1.685 36.776 38.487 -0.044 0.000 1.005 53 N HN 0.720 nan 8.380 nan 0.000 0.550 54 D N -1.885 118.033 120.400 -0.803 0.000 2.978 54 D HA -0.232 4.406 4.640 -0.003 0.000 0.205 54 D C 1.310 177.447 176.300 -0.272 0.000 1.093 54 D CA 1.780 55.442 54.000 -0.564 0.000 1.006 54 D CB -0.431 40.078 40.800 -0.484 0.000 1.116 54 D HN 0.338 nan 8.370 nan 0.000 0.419 55 Q N 0.413 120.087 119.800 -0.209 0.000 2.096 55 Q HA -0.151 4.187 4.340 -0.003 0.000 0.208 55 Q C 2.272 178.215 176.000 -0.094 0.000 0.993 55 Q CA 1.913 57.650 55.803 -0.110 0.000 0.862 55 Q CB -0.840 27.853 28.738 -0.075 0.000 0.915 55 Q HN 0.535 nan 8.270 nan 0.000 0.416 56 V N 0.108 119.960 119.914 -0.103 0.000 2.332 56 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 56 V C 1.854 177.894 176.094 -0.089 0.000 1.055 56 V CA 2.642 64.916 62.300 -0.044 0.000 1.038 56 V CB -0.721 31.079 31.823 -0.038 0.000 0.651 56 V HN 0.471 nan 8.190 nan 0.000 0.450 57 T N 0.242 114.712 114.554 -0.139 0.000 2.720 57 T HA -0.226 4.122 4.350 -0.003 0.000 0.268 57 T C 1.809 176.418 174.700 -0.150 0.000 1.037 57 T CA 2.190 64.200 62.100 -0.151 0.000 1.144 57 T CB -0.277 68.502 68.868 -0.150 0.000 0.864 57 T HN 0.600 nan 8.240 nan 0.000 0.444 58 K N 0.839 121.166 120.400 -0.121 0.000 2.057 58 K HA -0.092 4.227 4.320 -0.003 0.000 0.206 58 K C 2.152 178.674 176.600 -0.130 0.000 1.050 58 K CA 1.408 57.632 56.287 -0.104 0.000 0.935 58 K CB -0.198 32.261 32.500 -0.068 0.000 0.715 58 K HN 0.199 nan 8.250 nan 0.000 0.439 59 D N 1.022 121.346 120.400 -0.126 0.000 2.104 59 D HA -0.169 4.470 4.640 -0.003 0.000 0.194 59 D C 1.910 177.965 176.300 -0.407 0.000 0.994 59 D CA 1.579 55.493 54.000 -0.144 0.000 0.830 59 D CB -0.329 40.476 40.800 0.009 0.000 0.959 59 D HN 0.227 nan 8.370 nan 0.000 0.452 60 A N 0.842 123.300 122.820 -0.603 0.000 1.908 60 A HA -0.111 4.208 4.320 -0.003 0.000 0.218 60 A C 2.305 179.614 177.584 -0.457 0.000 1.181 60 A CA 2.530 54.042 52.037 -0.875 0.000 0.627 60 A CB -0.815 17.850 19.000 -0.559 0.000 0.818 60 A HN 0.255 nan 8.150 nan 0.000 0.445 61 A N -0.582 122.072 122.820 -0.277 0.000 1.930 61 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 61 A C 2.038 179.538 177.584 -0.139 0.000 1.175 61 A CA 1.725 53.659 52.037 -0.172 0.000 0.627 61 A CB -0.511 18.414 19.000 -0.124 0.000 0.815 61 A HN 0.683 nan 8.150 nan 0.000 0.443 62 E N -0.056 120.057 120.200 -0.145 0.000 2.110 62 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 62 E C 2.074 178.630 176.600 -0.074 0.000 0.988 62 E CA 0.967 57.313 56.400 -0.091 0.000 0.804 62 E CB -0.218 29.439 29.700 -0.071 0.000 0.745 62 E HN 0.544 nan 8.360 nan 0.000 0.458 63 A N 1.034 123.771 122.820 -0.137 0.000 1.898 63 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 63 A C 2.124 179.724 177.584 0.026 0.000 1.181 63 A CA 1.111 53.118 52.037 -0.049 0.000 0.620 63 A CB -0.516 18.380 19.000 -0.174 0.000 0.819 63 A HN 0.307 nan 8.150 nan 0.000 0.442 64 I N -0.575 119.962 120.570 -0.054 0.000 2.226 64 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 64 I C 2.496 178.621 176.117 0.014 0.000 1.100 64 I CA 1.659 62.955 61.300 -0.007 0.000 1.374 64 I CB -0.316 37.655 38.000 -0.049 0.000 1.057 64 I HN 0.311 nan 8.210 nan 0.000 0.413 65 K N 1.240 121.631 120.400 -0.015 0.000 2.113 65 K HA -0.260 4.059 4.320 -0.003 0.000 0.208 65 K C 2.222 178.811 176.600 -0.018 0.000 1.047 65 K CA 1.603 57.881 56.287 -0.015 0.000 0.928 65 K CB -0.003 32.480 32.500 -0.028 0.000 0.716 65 K HN 0.212 nan 8.250 nan 0.000 0.446 66 K N -0.556 119.832 120.400 -0.019 0.000 2.021 66 K HA -0.088 4.231 4.320 -0.003 0.000 0.205 66 K C 1.445 177.926 176.600 -0.198 0.000 1.047 66 K CA 1.060 57.276 56.287 -0.118 0.000 0.943 66 K CB 0.082 32.494 32.500 -0.147 0.000 0.725 66 K HN 0.331 nan 8.250 nan 0.000 0.439 67 H N 0.127 119.171 119.070 -0.043 0.000 2.551 67 H HA 0.159 4.713 4.556 -0.003 0.000 0.271 67 H C 0.069 175.421 175.328 0.040 0.000 0.984 67 H CA 0.230 56.274 56.048 -0.007 0.000 1.164 67 H CB 0.590 30.337 29.762 -0.025 0.000 1.437 67 H HN 0.380 nan 8.280 nan 0.000 0.550 68 N N 0.025 118.798 118.700 0.121 0.000 2.951 68 N HA -0.170 4.568 4.740 -0.003 0.000 0.218 68 N C -0.146 175.448 175.510 0.140 0.000 0.858 68 N CA 0.987 54.108 53.050 0.119 0.000 1.050 68 N CB -0.972 37.598 38.487 0.137 0.000 1.012 68 N HN 0.078 nan 8.380 nan 0.000 0.611 69 V N 0.307 120.310 119.914 0.148 0.000 2.525 69 V HA 0.793 4.911 4.120 -0.003 0.000 0.299 69 V C 0.374 176.512 176.094 0.072 0.000 1.034 69 V CA -0.262 62.115 62.300 0.128 0.000 0.863 69 V CB 1.824 33.756 31.823 0.181 0.000 0.999 69 V HN 0.338 nan 8.190 nan 0.000 0.423 70 G N 2.975 111.783 108.800 0.013 0.000 2.719 70 G HA2 0.658 4.616 3.960 -0.003 0.000 0.298 70 G HA3 0.658 4.616 3.960 -0.003 0.000 0.298 70 G C -1.143 173.708 174.900 -0.082 0.000 1.433 70 G CA -0.570 44.513 45.100 -0.029 0.000 1.034 70 G HN 1.014 nan 8.290 nan 0.000 0.517 71 V N -0.218 119.610 119.914 -0.143 0.000 2.459 71 V HA 0.879 4.998 4.120 -0.003 0.000 0.295 71 V C -0.417 175.581 176.094 -0.161 0.000 1.029 71 V CA -1.140 61.034 62.300 -0.210 0.000 0.874 71 V CB 1.488 32.987 31.823 -0.539 0.000 0.985 71 V HN 0.799 nan 8.190 nan 0.000 0.438 72 K N 4.298 124.592 120.400 -0.177 0.000 2.316 72 K HA 0.674 4.992 4.320 -0.003 0.000 0.251 72 K C -0.961 175.245 176.600 -0.656 0.000 0.934 72 K CA -0.552 55.518 56.287 -0.363 0.000 0.802 72 K CB 1.958 34.305 32.500 -0.255 0.000 1.171 72 K HN 1.018 nan 8.250 nan 0.000 0.426 73 C N 3.126 121.789 119.300 -1.062 0.000 2.405 73 C HA 0.705 5.163 4.460 -0.003 0.000 0.365 73 C C 0.510 175.198 174.990 -0.504 0.000 1.233 73 C CA -0.458 57.928 59.018 -1.053 0.000 2.230 73 C CB -0.050 26.808 27.740 -1.470 0.000 2.443 73 C HN 0.908 nan 8.230 nan 0.000 0.556 74 A N 4.287 126.909 122.820 -0.330 0.000 2.540 74 A HA 0.496 4.815 4.320 -0.003 0.000 0.239 74 A C 0.542 177.992 177.584 -0.223 0.000 1.061 74 A CA 0.755 52.649 52.037 -0.238 0.000 0.758 74 A CB -0.121 18.772 19.000 -0.178 0.000 0.991 74 A HN 1.225 nan 8.150 nan 0.000 0.502 75 T N 0.461 114.902 114.554 -0.188 0.000 2.876 75 T HA 0.609 4.958 4.350 -0.003 0.000 0.289 75 T C -0.159 174.464 174.700 -0.128 0.000 1.014 75 T CA -0.610 61.386 62.100 -0.174 0.000 0.986 75 T CB 0.827 69.587 68.868 -0.181 0.000 1.021 75 T HN 0.441 nan 8.240 nan 0.000 0.458 76 I N 2.723 123.217 120.570 -0.126 0.000 2.662 76 I HA 0.082 4.250 4.170 -0.003 0.000 0.285 76 I C 0.503 176.583 176.117 -0.061 0.000 1.161 76 I CA 0.261 61.511 61.300 -0.084 0.000 1.415 76 I CB 0.360 38.299 38.000 -0.101 0.000 1.385 76 I HN 0.687 nan 8.210 nan 0.000 0.552 77 T N 8.332 122.867 114.554 -0.032 0.000 2.738 77 T HA 0.293 4.642 4.350 -0.003 0.000 0.298 77 T C -2.083 172.626 174.700 0.016 0.000 0.962 77 T CA -1.111 60.983 62.100 -0.009 0.000 0.972 77 T CB 0.714 69.571 68.868 -0.019 0.000 0.928 77 T HN 0.424 nan 8.240 nan 0.000 0.474 78 P HA 0.348 nan 4.420 nan 0.000 0.275 78 P C -0.869 176.448 177.300 0.028 0.000 1.227 78 P CA -0.356 62.775 63.100 0.052 0.000 0.781 78 P CB 1.011 32.759 31.700 0.080 0.000 0.906 79 D N 0.437 120.858 120.400 0.034 0.000 2.846 79 D HA 0.163 4.801 4.640 -0.003 0.000 0.273 79 D C 1.002 177.312 176.300 0.016 0.000 1.145 79 D CA -0.449 53.559 54.000 0.013 0.000 1.091 79 D CB 0.040 40.848 40.800 0.013 0.000 1.364 79 D HN 0.114 nan 8.370 nan 0.000 0.613 80 E N 0.099 120.303 120.200 0.006 0.000 2.033 80 E HA -0.190 4.158 4.350 -0.003 0.000 0.199 80 E C 1.669 178.282 176.600 0.023 0.000 1.011 80 E CA 1.517 57.920 56.400 0.005 0.000 0.815 80 E CB -0.355 29.344 29.700 -0.001 0.000 0.755 80 E HN 0.373 nan 8.360 nan 0.000 0.451 81 K N 0.715 121.133 120.400 0.030 0.000 2.063 81 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 81 K C 2.092 178.733 176.600 0.067 0.000 1.048 81 K CA 1.032 57.341 56.287 0.037 0.000 0.928 81 K CB -0.200 32.321 32.500 0.036 0.000 0.713 81 K HN -0.036 nan 8.250 nan 0.000 0.442 82 R N 0.434 121.000 120.500 0.109 0.000 2.075 82 R HA -0.002 4.336 4.340 -0.003 0.000 0.232 82 R C 2.305 178.755 176.300 0.249 0.000 1.126 82 R CA 0.972 57.206 56.100 0.223 0.000 0.963 82 R CB -1.059 29.369 30.300 0.213 0.000 0.858 82 R HN 0.088 nan 8.270 nan 0.000 0.435 83 V N 1.314 121.308 119.914 0.133 0.000 2.392 83 V HA -0.234 3.885 4.120 -0.003 0.000 0.249 83 V C 2.326 178.475 176.094 0.092 0.000 1.059 83 V CA 2.021 64.380 62.300 0.098 0.000 1.051 83 V CB -0.419 31.411 31.823 0.011 0.000 0.658 83 V HN 0.237 nan 8.190 nan 0.000 0.455 84 E N 0.129 120.363 120.200 0.057 0.000 2.112 84 E HA -0.179 4.169 4.350 -0.003 0.000 0.190 84 E C 2.233 178.832 176.600 -0.001 0.000 0.979 84 E CA 1.254 57.668 56.400 0.025 0.000 0.814 84 E CB -0.221 29.484 29.700 0.007 0.000 0.762 84 E HN 0.668 nan 8.360 nan 0.000 0.460 85 E N -1.189 118.997 120.200 -0.023 0.000 2.085 85 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 85 E C 0.714 177.101 176.600 -0.355 0.000 0.994 85 E CA 1.089 57.363 56.400 -0.210 0.000 0.801 85 E CB -0.069 29.464 29.700 -0.278 0.000 0.743 85 E HN 0.338 nan 8.360 nan 0.000 0.453 86 F N -0.122 119.859 119.950 0.051 0.000 2.661 86 F HA 0.265 4.790 4.527 -0.003 0.000 0.306 86 F C 0.202 176.039 175.800 0.061 0.000 1.094 86 F CA -0.443 57.594 58.000 0.062 0.000 1.254 86 F CB 0.885 39.931 39.000 0.077 0.000 1.040 86 F HN -0.233 nan 8.300 nan 0.000 0.562 87 K N 1.003 121.501 120.400 0.163 0.000 3.016 87 K HA -0.211 4.107 4.320 -0.003 0.000 0.262 87 K C -0.189 176.493 176.600 0.137 0.000 1.043 87 K CA 0.328 56.684 56.287 0.114 0.000 0.761 87 K CB -2.173 30.381 32.500 0.090 0.000 1.230 87 K HN 0.405 nan 8.250 nan 0.000 0.485 88 L N 1.674 123.000 121.223 0.172 0.000 2.628 88 L HA -0.106 4.233 4.340 -0.003 0.000 0.274 88 L C 1.944 178.841 176.870 0.044 0.000 1.209 88 L CA 0.517 55.454 54.840 0.161 0.000 0.930 88 L CB 0.212 42.350 42.059 0.131 0.000 1.183 88 L HN 0.274 nan 8.230 nan 0.000 0.492 89 K N 2.862 123.321 120.400 0.097 0.000 2.520 89 K HA -0.106 4.213 4.320 -0.003 0.000 0.197 89 K C 0.582 177.063 176.600 -0.198 0.000 1.043 89 K CA 0.865 57.163 56.287 0.018 0.000 0.944 89 K CB 0.263 32.846 32.500 0.138 0.000 0.770 89 K HN 0.706 nan 8.250 nan 0.000 0.480 90 Q N -0.479 119.045 119.800 -0.461 0.000 2.907 90 Q HA 0.252 4.591 4.340 -0.003 0.000 0.310 90 Q C -1.900 173.580 176.000 -0.867 0.000 0.861 90 Q CA -0.846 54.509 55.803 -0.746 0.000 0.769 90 Q CB 1.321 29.368 28.738 -1.151 0.000 1.465 90 Q HN 0.221 nan 8.270 nan 0.000 0.449 91 M N 2.337 121.533 119.600 -0.674 0.000 2.055 91 M HA 0.398 4.876 4.480 -0.003 0.000 0.346 91 M C -1.785 174.285 176.300 -0.383 0.000 1.074 91 M CA -0.449 54.583 55.300 -0.446 0.000 1.009 91 M CB 0.471 32.945 32.600 -0.209 0.000 1.423 91 M HN 0.454 nan 8.290 nan 0.000 0.410 92 W N 4.004 125.288 121.300 -0.026 0.000 2.161 92 W HA 0.365 5.024 4.660 -0.001 0.000 0.344 92 W C 0.171 176.666 176.519 -0.040 0.000 1.262 92 W CA -0.594 56.730 57.345 -0.035 0.000 1.270 92 W CB 0.322 29.753 29.460 -0.047 0.000 1.126 92 W HN 0.403 nan 8.180 nan 0.000 0.598 93 K N 1.193 121.715 120.400 0.203 0.000 2.237 93 K HA 0.148 4.466 4.320 -0.003 0.000 0.270 93 K C 0.416 177.053 176.600 0.062 0.000 1.015 93 K CA -0.511 55.829 56.287 0.090 0.000 0.949 93 K CB 1.010 33.546 32.500 0.059 0.000 0.976 93 K HN 0.421 nan 8.250 nan 0.000 0.472 94 S N 3.387 119.098 115.700 0.019 0.000 2.673 94 S HA -0.002 4.466 4.470 -0.003 0.000 0.308 94 S C -1.274 173.307 174.600 -0.032 0.000 1.246 94 S CA -1.218 56.974 58.200 -0.014 0.000 1.077 94 S CB 0.316 63.498 63.200 -0.031 0.000 0.814 94 S HN 0.393 nan 8.310 nan 0.000 0.503 95 P HA -0.156 nan 4.420 nan 0.000 0.217 95 P C 1.017 178.267 177.300 -0.084 0.000 1.148 95 P CA 1.239 64.291 63.100 -0.080 0.000 0.828 95 P CB -0.080 31.552 31.700 -0.112 0.000 0.783 96 N N 0.131 118.780 118.700 -0.084 0.000 2.104 96 N HA -0.121 4.617 4.740 -0.003 0.000 0.190 96 N C 2.160 177.629 175.510 -0.068 0.000 1.024 96 N CA 1.776 54.776 53.050 -0.083 0.000 0.853 96 N CB -1.046 37.391 38.487 -0.085 0.000 1.008 96 N HN 0.233 nan 8.380 nan 0.000 0.424 97 G N 0.801 109.567 108.800 -0.057 0.000 2.421 97 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.216 97 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.216 97 G C 1.642 176.517 174.900 -0.042 0.000 1.171 97 G CA 1.366 46.438 45.100 -0.047 0.000 0.775 97 G HN 0.245 nan 8.290 nan 0.000 0.543 98 T N 1.562 116.091 114.554 -0.041 0.000 2.652 98 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 98 T C 2.402 177.070 174.700 -0.053 0.000 1.039 98 T CA 1.289 63.364 62.100 -0.041 0.000 1.153 98 T CB -0.231 68.609 68.868 -0.047 0.000 0.863 98 T HN 0.264 nan 8.240 nan 0.000 0.428 99 I N 0.613 121.142 120.570 -0.068 0.000 2.163 99 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 99 I C 2.867 178.950 176.117 -0.056 0.000 1.085 99 I CA 1.376 62.632 61.300 -0.074 0.000 1.347 99 I CB -0.453 37.493 38.000 -0.090 0.000 1.044 99 I HN 0.133 nan 8.210 nan 0.000 0.408 100 R N 0.755 121.223 120.500 -0.053 0.000 2.103 100 R HA -0.199 4.139 4.340 -0.003 0.000 0.242 100 R C 2.072 178.352 176.300 -0.033 0.000 1.142 100 R CA 1.957 58.031 56.100 -0.044 0.000 0.960 100 R CB -0.520 29.749 30.300 -0.052 0.000 0.858 100 R HN 0.414 nan 8.270 nan 0.000 0.439 101 N N 0.356 119.037 118.700 -0.031 0.000 2.188 101 N HA -0.056 4.683 4.740 -0.003 0.000 0.184 101 N C 1.703 177.202 175.510 -0.017 0.000 1.018 101 N CA 0.963 54.001 53.050 -0.020 0.000 0.858 101 N CB -0.033 38.444 38.487 -0.016 0.000 0.989 101 N HN 0.193 nan 8.380 nan 0.000 0.426 102 I N -0.252 120.302 120.570 -0.027 0.000 2.617 102 I HA -0.112 4.057 4.170 -0.003 0.000 0.256 102 I C 1.511 177.614 176.117 -0.024 0.000 1.167 102 I CA 0.833 62.116 61.300 -0.028 0.000 1.469 102 I CB 0.093 38.068 38.000 -0.042 0.000 1.098 102 I HN 0.126 nan 8.210 nan 0.000 0.436 103 L N -0.616 120.593 121.223 -0.024 0.000 2.388 103 L HA 0.298 4.636 4.340 -0.003 0.000 0.209 103 L C 1.321 178.190 176.870 -0.001 0.000 1.061 103 L CA 0.468 55.298 54.840 -0.016 0.000 0.834 103 L CB -0.168 41.877 42.059 -0.024 0.000 1.029 103 L HN 0.393 nan 8.230 nan 0.000 0.473 104 G N -0.062 108.737 108.800 -0.001 0.000 2.645 104 G HA2 0.082 4.040 3.960 -0.003 0.000 0.239 104 G HA3 0.082 4.040 3.960 -0.003 0.000 0.239 104 G C 0.310 175.227 174.900 0.029 0.000 1.331 104 G CA -0.267 44.842 45.100 0.015 0.000 0.890 104 G HN 0.932 nan 8.290 nan 0.000 0.572 105 G N -3.456 105.380 108.800 0.060 0.000 2.685 105 G HA2 0.458 4.416 3.960 -0.003 0.000 0.387 105 G HA3 0.458 4.416 3.960 -0.003 0.000 0.387 105 G C -0.279 174.680 174.900 0.098 0.000 1.324 105 G CA 0.452 45.610 45.100 0.096 0.000 0.878 105 G HN 2.166 nan 8.290 nan 0.000 0.527 106 T N 0.168 114.806 114.554 0.140 0.000 2.812 106 T HA 0.563 4.912 4.350 -0.003 0.000 0.282 106 T C 0.315 174.956 174.700 -0.098 0.000 0.990 106 T CA -0.346 61.775 62.100 0.035 0.000 0.960 106 T CB 1.888 70.839 68.868 0.137 0.000 0.948 106 T HN 0.916 nan 8.240 nan 0.000 0.438 107 V N 4.378 124.183 119.914 -0.181 0.000 2.555 107 V HA 0.369 4.487 4.120 -0.003 0.000 0.286 107 V C -0.618 175.279 176.094 -0.327 0.000 1.044 107 V CA -0.035 62.184 62.300 -0.134 0.000 1.026 107 V CB -0.012 31.757 31.823 -0.090 0.000 0.981 107 V HN 0.732 nan 8.190 nan 0.000 0.480 108 F N 4.728 124.690 119.950 0.019 0.000 2.482 108 F HA 0.643 5.169 4.527 -0.002 0.000 0.331 108 F C 0.542 176.335 175.800 -0.013 0.000 1.115 108 F CA -0.663 57.343 58.000 0.008 0.000 0.955 108 F CB 1.579 40.589 39.000 0.017 0.000 1.136 108 F HN 0.309 nan 8.300 nan 0.000 0.452 109 R N 1.650 122.217 120.500 0.112 0.000 2.732 109 R HA 0.601 4.939 4.340 -0.003 0.000 0.278 109 R C -1.032 175.284 176.300 0.027 0.000 0.976 109 R CA -1.028 55.099 56.100 0.046 0.000 0.963 109 R CB 2.415 32.712 30.300 -0.004 0.000 1.150 109 R HN 0.684 nan 8.270 nan 0.000 0.478 110 E N 1.299 121.499 120.200 -0.001 0.000 2.307 110 E HA 0.336 4.684 4.350 -0.003 0.000 0.280 110 E C -1.780 174.783 176.600 -0.062 0.000 0.900 110 E CA -0.643 55.740 56.400 -0.029 0.000 0.790 110 E CB 1.830 31.536 29.700 0.009 0.000 1.261 110 E HN 0.735 nan 8.360 nan 0.000 0.405 111 A N 5.196 127.968 122.820 -0.081 0.000 2.347 111 A HA 0.411 4.729 4.320 -0.003 0.000 0.287 111 A C -0.181 177.348 177.584 -0.091 0.000 1.199 111 A CA -0.430 51.559 52.037 -0.081 0.000 0.851 111 A CB -0.151 18.814 19.000 -0.057 0.000 1.118 111 A HN 0.539 nan 8.150 nan 0.000 0.525 112 I N 2.771 123.248 120.570 -0.156 0.000 2.556 112 I HA 0.123 4.291 4.170 -0.003 0.000 0.284 112 I C 0.272 176.345 176.117 -0.074 0.000 1.114 112 I CA 0.701 61.896 61.300 -0.175 0.000 1.418 112 I CB 0.591 38.336 38.000 -0.425 0.000 1.394 112 I HN 0.478 nan 8.210 nan 0.000 0.552 113 I N 5.614 126.176 120.570 -0.013 0.000 2.378 113 I HA 0.303 4.472 4.170 -0.003 0.000 0.291 113 I C -0.814 175.330 176.117 0.045 0.000 0.992 113 I CA -0.374 60.945 61.300 0.032 0.000 1.154 113 I CB 1.163 39.203 38.000 0.066 0.000 1.315 113 I HN 0.538 nan 8.210 nan 0.000 0.448 114 C N 5.850 125.178 119.300 0.046 0.000 2.355 114 C HA 0.258 4.717 4.460 -0.003 0.000 0.332 114 C C 1.640 176.660 174.990 0.050 0.000 1.255 114 C CA -0.859 58.191 59.018 0.054 0.000 1.792 114 C CB 1.144 28.918 27.740 0.056 0.000 2.300 114 C HN 0.809 nan 8.230 nan 0.000 0.515 115 K N 2.598 123.028 120.400 0.049 0.000 2.052 115 K HA -0.186 4.132 4.320 -0.003 0.000 0.215 115 K C 1.590 178.209 176.600 0.031 0.000 1.053 115 K CA 2.040 58.351 56.287 0.040 0.000 0.934 115 K CB -0.171 32.351 32.500 0.037 0.000 0.717 115 K HN 0.826 nan 8.250 nan 0.000 0.450 116 N N 0.666 119.384 118.700 0.030 0.000 2.413 116 N HA -0.064 4.674 4.740 -0.003 0.000 0.207 116 N C -0.598 174.925 175.510 0.021 0.000 1.206 116 N CA 0.338 53.401 53.050 0.021 0.000 0.832 116 N CB 0.091 38.589 38.487 0.017 0.000 1.037 116 N HN 0.038 nan 8.380 nan 0.000 0.467 117 I N 1.840 122.426 120.570 0.027 0.000 2.330 117 I HA 0.321 4.490 4.170 -0.003 0.000 0.286 117 I C -2.305 173.828 176.117 0.026 0.000 1.025 117 I CA -2.858 58.458 61.300 0.027 0.000 1.197 117 I CB 1.308 39.327 38.000 0.032 0.000 1.358 117 I HN -0.255 nan 8.210 nan 0.000 0.467 118 P HA 0.051 nan 4.420 nan 0.000 0.252 118 P C -0.186 177.127 177.300 0.023 0.000 1.183 118 P CA 0.045 63.150 63.100 0.008 0.000 0.973 118 P CB 0.092 31.793 31.700 0.002 0.000 0.990 119 R N 2.141 122.659 120.500 0.029 0.000 2.801 119 R HA 0.154 4.492 4.340 -0.003 0.000 0.273 119 R C 1.518 177.839 176.300 0.036 0.000 1.080 119 R CA -0.210 55.938 56.100 0.081 0.000 1.197 119 R CB -0.161 30.210 30.300 0.118 0.000 1.109 119 R HN 0.413 nan 8.270 nan 0.000 0.535 120 L N 0.167 121.467 121.223 0.130 0.000 2.610 120 L HA 0.143 4.482 4.340 -0.003 0.000 0.232 120 L C -0.221 176.558 176.870 -0.153 0.000 1.149 120 L CA 0.229 55.117 54.840 0.079 0.000 0.872 120 L CB 0.044 42.238 42.059 0.226 0.000 0.992 120 L HN 0.163 nan 8.230 nan 0.000 0.447 121 V N -1.261 118.366 119.914 -0.478 0.000 2.739 121 V HA 0.042 4.161 4.120 -0.003 0.000 0.293 121 V C 0.672 176.355 176.094 -0.686 0.000 1.199 121 V CA -0.311 61.493 62.300 -0.826 0.000 0.931 121 V CB 2.000 32.822 31.823 -1.668 0.000 1.052 121 V HN -0.041 nan 8.190 nan 0.000 0.441 122 S N 2.971 118.442 115.700 -0.382 0.000 2.595 122 S HA -0.040 4.428 4.470 -0.003 0.000 0.235 122 S C 1.796 176.258 174.600 -0.230 0.000 0.974 122 S CA 1.095 59.158 58.200 -0.229 0.000 0.942 122 S CB 0.145 63.261 63.200 -0.140 0.000 0.766 122 S HN 1.032 nan 8.310 nan 0.000 0.536 123 G N -0.002 108.556 108.800 -0.404 0.000 2.603 123 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.214 123 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.214 123 G C 0.016 174.856 174.900 -0.101 0.000 1.140 123 G CA -0.335 44.602 45.100 -0.271 0.000 0.800 123 G HN 0.435 nan 8.290 nan 0.000 0.533 124 W N 1.829 123.126 121.300 -0.005 0.000 2.497 124 W HA 0.456 5.114 4.660 -0.003 0.000 0.354 124 W C 0.398 176.906 176.519 -0.018 0.000 1.111 124 W CA -1.283 56.051 57.345 -0.018 0.000 1.510 124 W CB 0.125 29.569 29.460 -0.027 0.000 1.466 124 W HN -0.157 nan 8.180 nan 0.000 0.409 125 V N 1.983 121.999 119.914 0.171 0.000 2.725 125 V HA -0.071 4.048 4.120 -0.003 0.000 0.247 125 V C 1.004 177.156 176.094 0.096 0.000 1.058 125 V CA 1.212 63.578 62.300 0.110 0.000 1.080 125 V CB -0.443 31.427 31.823 0.077 0.000 0.713 125 V HN 0.071 nan 8.190 nan 0.000 0.465 126 K N 1.030 121.470 120.400 0.066 0.000 2.110 126 K HA 0.427 4.745 4.320 -0.003 0.000 0.263 126 K C -2.642 173.900 176.600 -0.097 0.000 0.975 126 K CA -2.494 53.782 56.287 -0.018 0.000 0.895 126 K CB 1.283 33.692 32.500 -0.152 0.000 1.060 126 K HN 0.048 nan 8.250 nan 0.000 0.448 127 P HA 0.308 nan 4.420 nan 0.000 0.278 127 P C -0.760 176.313 177.300 -0.378 0.000 1.258 127 P CA -0.293 62.719 63.100 -0.147 0.000 0.811 127 P CB 0.819 32.535 31.700 0.027 0.000 1.063 128 I N 1.416 121.720 120.570 -0.442 0.000 2.418 128 I HA 0.298 4.466 4.170 -0.003 0.000 0.287 128 I C -0.105 175.825 176.117 -0.311 0.000 1.008 128 I CA -1.004 59.921 61.300 -0.624 0.000 1.104 128 I CB 1.457 38.900 38.000 -0.928 0.000 1.264 128 I HN 0.094 nan 8.210 nan 0.000 0.438 129 I N 7.229 127.706 120.570 -0.154 0.000 2.325 129 I HA 0.244 4.413 4.170 -0.003 0.000 0.291 129 I C 0.012 176.178 176.117 0.081 0.000 1.019 129 I CA -0.058 61.256 61.300 0.023 0.000 1.302 129 I CB 0.470 38.541 38.000 0.118 0.000 1.401 129 I HN 0.251 nan 8.210 nan 0.000 0.485 130 I N 5.283 125.872 120.570 0.032 0.000 2.437 130 I HA 0.537 4.706 4.170 -0.003 0.000 0.298 130 I C 0.749 176.841 176.117 -0.042 0.000 0.984 130 I CA -0.555 60.706 61.300 -0.064 0.000 1.214 130 I CB 1.351 39.156 38.000 -0.324 0.000 1.365 130 I HN 0.651 nan 8.210 nan 0.000 0.469 131 G N 4.951 113.668 108.800 -0.139 0.000 3.164 131 G HA2 0.296 4.254 3.960 -0.003 0.000 0.312 131 G HA3 0.296 4.254 3.960 -0.003 0.000 0.312 131 G C -0.365 174.378 174.900 -0.262 0.000 1.530 131 G CA -0.401 44.428 45.100 -0.452 0.000 1.079 131 G HN 0.543 nan 8.290 nan 0.000 0.527 132 H N 0.892 119.830 119.070 -0.221 0.000 2.790 132 H HA 0.064 4.619 4.556 -0.002 0.000 0.358 132 H C -0.080 175.058 175.328 -0.316 0.000 1.103 132 H CA 0.444 56.360 56.048 -0.221 0.000 1.426 132 H CB 1.322 30.948 29.762 -0.227 0.000 1.424 132 H HN 0.594 nan 8.280 nan 0.000 0.599 133 H N 1.065 119.863 119.070 -0.454 0.000 2.620 133 H HA 0.505 5.060 4.556 -0.002 0.000 0.313 133 H C -0.934 174.175 175.328 -0.366 0.000 1.075 133 H CA 0.046 55.634 56.048 -0.767 0.000 1.397 133 H CB 0.176 29.302 29.762 -1.060 0.000 1.446 133 H HN 0.782 nan 8.280 nan 0.000 0.493 141 A N 1.620 124.492 122.820 0.087 0.000 2.276 141 A HA 0.524 4.843 4.320 -0.003 0.000 0.300 141 A C -0.582 177.061 177.584 0.099 0.000 1.235 141 A CA -0.023 52.062 52.037 0.081 0.000 0.867 141 A CB 0.907 19.922 19.000 0.024 0.000 1.137 141 A HN 0.249 nan 8.150 nan 0.000 0.527 142 T N 3.402 118.034 114.554 0.131 0.000 3.145 142 T HA 0.358 4.706 4.350 -0.003 0.000 0.362 142 T C -0.569 174.257 174.700 0.211 0.000 1.340 142 T CA -0.593 61.596 62.100 0.148 0.000 1.069 142 T CB -0.249 68.704 68.868 0.143 0.000 1.129 142 T HN 0.774 nan 8.240 nan 0.000 0.585 143 D N 2.508 123.006 120.400 0.164 0.000 2.181 143 D HA 0.586 5.224 4.640 -0.003 0.000 0.248 143 D C -0.165 176.277 176.300 0.238 0.000 1.020 143 D CA -0.856 53.223 54.000 0.132 0.000 0.891 143 D CB 1.175 41.986 40.800 0.019 0.000 1.187 143 D HN 0.444 nan 8.370 nan 0.000 0.443 144 F N -1.312 118.635 119.950 -0.005 0.000 2.715 144 F HA 0.682 5.207 4.527 -0.003 0.000 0.318 144 F C -1.491 174.288 175.800 -0.035 0.000 1.141 144 F CA -1.403 56.586 58.000 -0.019 0.000 0.950 144 F CB 1.116 40.105 39.000 -0.018 0.000 1.374 144 F HN 0.120 nan 8.300 nan 0.000 0.477 145 V N 2.041 121.992 119.914 0.063 0.000 2.483 145 V HA 0.478 4.596 4.120 -0.003 0.000 0.295 145 V C -0.503 175.553 176.094 -0.064 0.000 1.035 145 V CA -0.915 61.340 62.300 -0.076 0.000 0.896 145 V CB 1.503 33.307 31.823 -0.031 0.000 0.986 145 V HN 0.669 nan 8.190 nan 0.000 0.447 146 V N 7.906 127.676 119.914 -0.241 0.000 2.334 146 V HA 0.213 4.331 4.120 -0.003 0.000 0.267 146 V C -1.474 174.458 176.094 -0.270 0.000 1.040 146 V CA -1.020 61.080 62.300 -0.333 0.000 0.866 146 V CB 1.200 32.515 31.823 -0.847 0.000 1.019 146 V HN 0.786 nan 8.190 nan 0.000 0.468 147 P HA 0.064 nan 4.420 nan 0.000 0.212 147 P C 0.770 178.007 177.300 -0.106 0.000 1.180 147 P CA 1.128 64.168 63.100 -0.101 0.000 0.902 147 P CB 0.316 31.983 31.700 -0.056 0.000 0.778 148 G N -2.170 106.567 108.800 -0.105 0.000 3.086 148 G HA2 0.523 4.481 3.960 -0.003 0.000 0.282 148 G HA3 0.523 4.481 3.960 -0.003 0.000 0.282 148 G C -2.962 171.908 174.900 -0.051 0.000 1.343 148 G CA -1.352 43.711 45.100 -0.061 0.000 0.895 148 G HN -0.172 nan 8.290 nan 0.000 0.557 149 P HA 0.405 nan 4.420 nan 0.000 0.264 149 P C 0.385 177.732 177.300 0.078 0.000 1.179 149 P CA 1.029 64.185 63.100 0.092 0.000 0.763 149 P CB 0.974 32.722 31.700 0.080 0.000 0.806 150 G N 0.949 109.841 108.800 0.152 0.000 2.315 150 G HA2 0.353 4.312 3.960 -0.003 0.000 0.294 150 G HA3 0.353 4.312 3.960 -0.003 0.000 0.294 150 G C -1.923 173.119 174.900 0.236 0.000 1.300 150 G CA -0.726 44.455 45.100 0.136 0.000 0.843 150 G HN 0.474 nan 8.290 nan 0.000 0.527 151 K N 0.247 120.763 120.400 0.193 0.000 2.450 151 K HA 0.621 4.940 4.320 -0.003 0.000 0.257 151 K C -0.884 175.858 176.600 0.237 0.000 0.953 151 K CA -0.558 55.865 56.287 0.226 0.000 0.844 151 K CB 1.836 34.423 32.500 0.146 0.000 1.103 151 K HN 0.317 nan 8.250 nan 0.000 0.429 152 V N 5.531 125.645 119.914 0.333 0.000 2.333 152 V HA 0.229 4.347 4.120 -0.003 0.000 0.274 152 V C -0.370 175.882 176.094 0.263 0.000 1.028 152 V CA -0.480 62.016 62.300 0.327 0.000 0.851 152 V CB 0.939 33.026 31.823 0.441 0.000 1.000 152 V HN 0.793 nan 8.190 nan 0.000 0.456 153 E N 5.158 125.486 120.200 0.212 0.000 2.312 153 E HA 0.661 5.009 4.350 -0.003 0.000 0.267 153 E C -0.888 175.826 176.600 0.190 0.000 0.894 153 E CA -0.942 55.570 56.400 0.187 0.000 0.773 153 E CB 3.265 33.051 29.700 0.143 0.000 1.241 153 E HN 0.541 nan 8.360 nan 0.000 0.432 154 I N 1.927 122.624 120.570 0.212 0.000 2.390 154 I HA 0.236 4.405 4.170 -0.003 0.000 0.283 154 I C -0.768 175.499 176.117 0.249 0.000 1.016 154 I CA -0.144 61.282 61.300 0.208 0.000 1.151 154 I CB 1.291 39.404 38.000 0.189 0.000 1.293 154 I HN 0.578 nan 8.210 nan 0.000 0.458 155 T N 5.879 120.555 114.554 0.202 0.000 2.943 155 T HA 0.409 4.757 4.350 -0.003 0.000 0.284 155 T C -1.353 173.505 174.700 0.264 0.000 1.015 155 T CA -0.280 61.947 62.100 0.212 0.000 1.042 155 T CB 1.037 69.978 68.868 0.122 0.000 1.055 155 T HN 0.524 nan 8.240 nan 0.000 0.500 156 Y N 1.739 122.115 120.300 0.126 0.000 2.329 156 Y HA 0.507 5.055 4.550 -0.003 0.000 0.328 156 Y C -0.867 175.075 175.900 0.071 0.000 0.992 156 Y CA -0.686 57.474 58.100 0.100 0.000 1.151 156 Y CB 1.599 40.138 38.460 0.131 0.000 1.150 156 Y HN 0.573 nan 8.280 nan 0.000 0.450 157 T N 8.931 123.326 114.554 -0.265 0.000 2.788 157 T HA 0.317 4.666 4.350 -0.003 0.000 0.296 157 T C -2.640 171.773 174.700 -0.479 0.000 1.009 157 T CA -1.316 60.558 62.100 -0.377 0.000 0.949 157 T CB 0.847 69.636 68.868 -0.130 0.000 0.946 157 T HN 0.457 nan 8.240 nan 0.000 0.453 158 P HA 0.135 nan 4.420 nan 0.000 0.271 158 P C 0.774 178.009 177.300 -0.107 0.000 1.216 158 P CA -0.268 62.643 63.100 -0.314 0.000 0.776 158 P CB 0.891 32.440 31.700 -0.251 0.000 0.881 159 S N 0.180 115.873 115.700 -0.011 0.000 2.527 159 S HA -0.095 4.373 4.470 -0.003 0.000 0.222 159 S C 0.883 175.480 174.600 -0.005 0.000 0.985 159 S CA 0.413 58.612 58.200 -0.001 0.000 0.921 159 S CB -0.680 62.535 63.200 0.026 0.000 0.772 159 S HN 0.547 nan 8.310 nan 0.000 0.529 160 D N 0.919 121.317 120.400 -0.004 0.000 2.413 160 D HA 0.252 4.890 4.640 -0.003 0.000 0.237 160 D C 1.303 177.594 176.300 -0.016 0.000 1.171 160 D CA 0.264 54.263 54.000 -0.002 0.000 0.839 160 D CB -0.789 40.017 40.800 0.010 0.000 0.950 160 D HN 0.444 nan 8.370 nan 0.000 0.499 161 G N 0.002 108.784 108.800 -0.029 0.000 2.205 161 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.269 161 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.269 161 G C 0.624 175.500 174.900 -0.041 0.000 0.977 161 G CA 0.809 45.888 45.100 -0.034 0.000 0.652 161 G HN 0.504 nan 8.290 nan 0.000 0.539 162 T N 1.438 115.965 114.554 -0.046 0.000 2.795 162 T HA 0.287 4.635 4.350 -0.003 0.000 0.314 162 T C 0.664 175.323 174.700 -0.068 0.000 1.069 162 T CA -0.106 61.967 62.100 -0.045 0.000 1.071 162 T CB 0.579 69.427 68.868 -0.033 0.000 0.988 162 T HN 0.307 nan 8.240 nan 0.000 0.543 163 Q N 1.871 121.640 119.800 -0.051 0.000 2.308 163 Q HA -0.044 4.295 4.340 -0.003 0.000 0.313 163 Q C 0.302 176.246 176.000 -0.094 0.000 1.075 163 Q CA 0.697 56.466 55.803 -0.056 0.000 0.995 163 Q CB 0.327 29.044 28.738 -0.034 0.000 1.107 163 Q HN 0.499 nan 8.270 nan 0.000 0.380 164 K N 1.307 121.648 120.400 -0.098 0.000 2.237 164 K HA 0.294 4.612 4.320 -0.003 0.000 0.270 164 K C -0.904 175.650 176.600 -0.078 0.000 1.015 164 K CA -0.398 55.812 56.287 -0.128 0.000 0.949 164 K CB 0.798 33.241 32.500 -0.095 0.000 0.976 164 K HN 0.286 nan 8.250 nan 0.000 0.472 165 V N 2.947 122.830 119.914 -0.052 0.000 2.540 165 V HA 0.306 4.424 4.120 -0.003 0.000 0.302 165 V C -0.819 175.314 176.094 0.065 0.000 1.035 165 V CA -0.684 61.624 62.300 0.013 0.000 0.873 165 V CB 2.078 33.980 31.823 0.132 0.000 0.992 165 V HN 0.937 nan 8.190 nan 0.000 0.428 166 T N 4.717 119.250 114.554 -0.034 0.000 2.840 166 T HA 0.603 4.951 4.350 -0.003 0.000 0.287 166 T C -1.190 173.469 174.700 -0.069 0.000 0.991 166 T CA -0.273 61.844 62.100 0.029 0.000 0.964 166 T CB 0.726 69.607 68.868 0.021 0.000 0.954 166 T HN 0.398 nan 8.240 nan 0.000 0.438 167 Y N 1.840 122.191 120.300 0.086 0.000 2.360 167 Y HA 0.499 5.047 4.550 -0.003 0.000 0.337 167 Y C 0.212 176.158 175.900 0.077 0.000 1.039 167 Y CA -1.139 57.008 58.100 0.078 0.000 1.109 167 Y CB 1.230 39.743 38.460 0.088 0.000 1.201 167 Y HN 0.420 nan 8.280 nan 0.000 0.458 168 L N 4.917 126.254 121.223 0.190 0.000 2.278 168 L HA 0.174 4.513 4.340 -0.003 0.000 0.287 168 L C 0.961 177.919 176.870 0.148 0.000 1.072 168 L CA -0.175 54.750 54.840 0.141 0.000 0.819 168 L CB 0.997 43.100 42.059 0.073 0.000 1.176 168 L HN 0.813 nan 8.230 nan 0.000 0.435 169 V N 5.295 125.310 119.914 0.168 0.000 2.535 169 V HA 0.060 4.179 4.120 -0.003 0.000 0.246 169 V C 0.332 176.518 176.094 0.153 0.000 1.045 169 V CA 0.976 63.368 62.300 0.154 0.000 1.058 169 V CB -0.091 31.835 31.823 0.172 0.000 0.689 169 V HN 0.884 nan 8.190 nan 0.000 0.461 170 H N 0.341 119.436 119.070 0.042 0.000 3.094 170 H HA 0.303 4.858 4.556 -0.002 0.000 0.335 170 H C -1.801 173.509 175.328 -0.029 0.000 1.254 170 H CA -0.418 55.574 56.048 -0.095 0.000 1.240 170 H CB 1.459 31.014 29.762 -0.346 0.000 1.936 170 H HN 0.311 nan 8.280 nan 0.000 0.536 171 N N 4.425 123.078 118.700 -0.079 0.000 2.816 171 N HA 0.124 4.862 4.740 -0.003 0.000 0.236 171 N C -1.044 174.630 175.510 0.273 0.000 1.076 171 N CA -0.391 52.744 53.050 0.142 0.000 0.902 171 N CB -0.422 38.066 38.487 0.001 0.000 1.149 171 N HN 0.263 nan 8.380 nan 0.000 0.506 172 F N 1.774 121.943 119.950 0.365 0.000 2.504 172 F HA 0.051 4.577 4.527 -0.002 0.000 0.365 172 F C 1.738 177.615 175.800 0.129 0.000 1.140 172 F CA 0.099 58.224 58.000 0.209 0.000 1.077 172 F CB 0.457 39.490 39.000 0.055 0.000 1.106 172 F HN 0.449 nan 8.300 nan 0.000 0.578 173 E N 1.398 121.736 120.200 0.229 0.000 2.318 173 E HA -0.042 4.306 4.350 -0.003 0.000 0.193 173 E C 1.000 177.673 176.600 0.121 0.000 0.998 173 E CA 0.674 57.158 56.400 0.141 0.000 0.859 173 E CB 0.390 30.140 29.700 0.084 0.000 0.812 173 E HN 0.726 nan 8.360 nan 0.000 0.492 174 E N -0.307 119.974 120.200 0.134 0.000 2.872 174 E HA 0.202 4.550 4.350 -0.003 0.000 0.221 174 E C 0.855 177.519 176.600 0.107 0.000 1.119 174 E CA -0.026 56.433 56.400 0.098 0.000 1.048 174 E CB -0.140 29.604 29.700 0.072 0.000 2.574 174 E HN 0.066 nan 8.360 nan 0.000 0.568 175 G N 0.311 109.177 108.800 0.110 0.000 2.653 175 G HA2 0.393 4.352 3.960 -0.003 0.000 0.265 175 G HA3 0.393 4.352 3.960 -0.003 0.000 0.265 175 G C 0.242 175.221 174.900 0.132 0.000 1.237 175 G CA 0.080 45.237 45.100 0.094 0.000 0.946 175 G HN 0.242 nan 8.290 nan 0.000 0.522 176 G N -1.991 106.833 108.800 0.039 0.000 2.630 176 G HA2 0.688 4.647 3.960 -0.003 0.000 0.223 176 G HA3 0.688 4.647 3.960 -0.003 0.000 0.223 176 G C 0.349 175.233 174.900 -0.028 0.000 1.434 176 G CA 0.275 45.319 45.100 -0.094 0.000 1.057 176 G HN 1.742 nan 8.290 nan 0.000 0.570 177 G N -2.501 106.195 108.800 -0.173 0.000 2.564 177 G HA2 0.550 4.509 3.960 -0.003 0.000 0.139 177 G HA3 0.550 4.509 3.960 -0.003 0.000 0.139 177 G C -0.951 173.855 174.900 -0.156 0.000 1.147 177 G CA 0.768 45.844 45.100 -0.039 0.000 1.031 177 G HN 1.868 nan 8.290 nan 0.000 0.482 178 V N -2.885 116.965 119.914 -0.107 0.000 3.182 178 V HA 1.059 5.178 4.120 -0.003 0.000 0.308 178 V C -0.081 175.864 176.094 -0.249 0.000 1.240 178 V CA -0.090 62.076 62.300 -0.224 0.000 1.063 178 V CB 1.075 32.801 31.823 -0.161 0.000 1.076 178 V HN 2.675 nan 8.190 nan 0.000 0.446 179 A N 1.501 124.012 122.820 -0.515 0.000 2.602 179 A HA 0.988 5.306 4.320 -0.003 0.000 0.290 179 A C -1.101 176.232 177.584 -0.419 0.000 1.114 179 A CA -0.763 50.977 52.037 -0.496 0.000 0.683 179 A CB 2.242 20.806 19.000 -0.726 0.000 1.281 179 A HN 1.059 nan 8.150 nan 0.000 0.416 180 M N 0.009 119.527 119.600 -0.136 0.000 2.520 180 M HA 0.529 5.008 4.480 -0.003 0.000 0.280 180 M C -0.399 175.970 176.300 0.114 0.000 1.232 180 M CA -0.422 54.883 55.300 0.009 0.000 0.892 180 M CB 2.779 35.367 32.600 -0.021 0.000 1.728 180 M HN 1.107 nan 8.290 nan 0.000 0.475 181 G N 2.721 111.614 108.800 0.154 0.000 2.590 181 G HA2 0.815 4.773 3.960 -0.003 0.000 0.310 181 G HA3 0.815 4.773 3.960 -0.003 0.000 0.310 181 G C -1.287 173.706 174.900 0.155 0.000 1.347 181 G CA -0.446 44.749 45.100 0.159 0.000 0.963 181 G HN 0.555 nan 8.290 nan 0.000 0.494 182 M N 1.392 121.087 119.600 0.159 0.000 2.572 182 M HA 0.509 4.988 4.480 -0.003 0.000 0.299 182 M C -1.068 175.441 176.300 0.347 0.000 1.205 182 M CA -0.833 54.581 55.300 0.190 0.000 0.876 182 M CB 2.830 35.448 32.600 0.029 0.000 1.728 182 M HN 0.805 nan 8.290 nan 0.000 0.458 183 Y N -0.443 119.980 120.300 0.205 0.000 2.728 183 Y HA 0.732 5.280 4.550 -0.003 0.000 0.330 183 Y C -1.438 174.584 175.900 0.203 0.000 1.234 183 Y CA -0.992 57.226 58.100 0.198 0.000 1.070 183 Y CB 1.864 40.382 38.460 0.097 0.000 1.300 183 Y HN 0.688 nan 8.280 nan 0.000 0.467 184 N N 1.317 120.058 118.700 0.070 0.000 3.392 184 N HA 0.088 4.826 4.740 -0.003 0.000 0.223 184 N C -2.112 173.423 175.510 0.040 0.000 1.137 184 N CA -0.505 52.514 53.050 -0.051 0.000 0.991 184 N CB 1.908 40.390 38.487 -0.009 0.000 1.602 184 N HN 0.833 nan 8.380 nan 0.000 0.702 185 Q N 0.783 120.648 119.800 0.108 0.000 2.394 185 Q HA 0.238 4.576 4.340 -0.003 0.000 0.248 185 Q C 0.789 176.779 176.000 -0.018 0.000 0.992 185 Q CA -0.238 55.606 55.803 0.070 0.000 0.888 185 Q CB 1.126 29.930 28.738 0.110 0.000 1.257 185 Q HN 0.372 nan 8.270 nan 0.000 0.462 186 D N 1.336 121.714 120.400 -0.036 0.000 2.104 186 D HA -0.200 4.439 4.640 -0.003 0.000 0.194 186 D C 1.520 177.801 176.300 -0.032 0.000 0.994 186 D CA 1.433 55.394 54.000 -0.065 0.000 0.830 186 D CB 0.019 40.795 40.800 -0.039 0.000 0.959 186 D HN 0.505 nan 8.370 nan 0.000 0.452 187 K N 0.985 121.391 120.400 0.010 0.000 2.089 187 K HA -0.132 4.187 4.320 -0.003 0.000 0.210 187 K C 1.979 178.612 176.600 0.055 0.000 1.048 187 K CA 1.632 57.940 56.287 0.035 0.000 0.926 187 K CB -0.376 32.149 32.500 0.043 0.000 0.714 187 K HN -0.083 nan 8.250 nan 0.000 0.448 188 S N 0.112 115.850 115.700 0.064 0.000 2.383 188 S HA -0.004 4.464 4.470 -0.003 0.000 0.227 188 S C 1.841 176.515 174.600 0.125 0.000 1.026 188 S CA 1.324 59.604 58.200 0.132 0.000 0.981 188 S CB -0.287 63.017 63.200 0.173 0.000 0.818 188 S HN 0.311 nan 8.310 nan 0.000 0.472 189 I N 1.484 122.025 120.570 -0.049 0.000 2.286 189 I HA -0.152 4.016 4.170 -0.003 0.000 0.245 189 I C 2.402 178.502 176.117 -0.027 0.000 1.104 189 I CA 1.093 62.293 61.300 -0.167 0.000 1.397 189 I CB -0.479 37.223 38.000 -0.498 0.000 1.072 189 I HN 0.311 nan 8.210 nan 0.000 0.417 190 E N 1.197 121.389 120.200 -0.014 0.000 2.038 190 E HA -0.249 4.100 4.350 -0.003 0.000 0.195 190 E C 1.725 178.391 176.600 0.109 0.000 1.000 190 E CA 1.663 58.083 56.400 0.034 0.000 0.803 190 E CB -0.182 29.578 29.700 0.099 0.000 0.750 190 E HN 0.433 nan 8.360 nan 0.000 0.448 191 D N 0.266 120.751 120.400 0.142 0.000 2.149 191 D HA -0.177 4.461 4.640 -0.003 0.000 0.198 191 D C 1.581 178.005 176.300 0.206 0.000 0.990 191 D CA 0.811 54.914 54.000 0.172 0.000 0.839 191 D CB -0.369 40.521 40.800 0.150 0.000 0.948 191 D HN 0.169 nan 8.370 nan 0.000 0.460 192 F N 0.724 120.693 119.950 0.032 0.000 2.234 192 F HA -0.090 4.435 4.527 -0.002 0.000 0.299 192 F C 2.114 177.846 175.800 -0.114 0.000 1.087 192 F CA 0.946 58.977 58.000 0.053 0.000 1.340 192 F CB 0.279 39.327 39.000 0.079 0.000 1.031 192 F HN -0.055 nan 8.300 nan 0.000 0.500 193 A N 0.129 122.604 122.820 -0.575 0.000 1.840 193 A HA -0.150 4.168 4.320 -0.003 0.000 0.214 193 A C 2.056 179.046 177.584 -0.990 0.000 1.198 193 A CA 1.474 52.623 52.037 -1.479 0.000 0.608 193 A CB -1.315 16.730 19.000 -1.593 0.000 0.839 193 A HN 0.492 nan 8.150 nan 0.000 0.443 194 H N 0.254 119.112 119.070 -0.354 0.000 2.319 194 H HA -0.106 4.448 4.556 -0.003 0.000 0.297 194 H C 2.628 177.884 175.328 -0.121 0.000 1.097 194 H CA 1.810 57.793 56.048 -0.108 0.000 1.285 194 H CB -0.411 29.402 29.762 0.085 0.000 1.368 194 H HN 0.460 nan 8.280 nan 0.000 0.495 195 S N 0.323 116.075 115.700 0.086 0.000 2.372 195 S HA -0.164 4.304 4.470 -0.003 0.000 0.227 195 S C 2.485 177.139 174.600 0.090 0.000 1.044 195 S CA 1.577 59.874 58.200 0.162 0.000 1.050 195 S CB -0.219 63.166 63.200 0.308 0.000 0.901 195 S HN 0.363 nan 8.310 nan 0.000 0.447 196 S N 0.480 116.140 115.700 -0.067 0.000 2.387 196 S HA 0.085 4.554 4.470 -0.003 0.000 0.226 196 S C 1.526 175.959 174.600 -0.279 0.000 1.026 196 S CA 0.856 58.980 58.200 -0.127 0.000 0.972 196 S CB -0.365 62.621 63.200 -0.357 0.000 0.814 196 S HN 0.506 nan 8.310 nan 0.000 0.477 197 F N 1.574 121.306 119.950 -0.364 0.000 2.084 197 F HA -0.128 4.397 4.527 -0.002 0.000 0.296 197 F C 2.864 178.536 175.800 -0.214 0.000 1.111 197 F CA 0.903 58.651 58.000 -0.420 0.000 1.224 197 F CB -0.347 37.960 39.000 -1.155 0.000 0.991 197 F HN 0.134 nan 8.300 nan 0.000 0.471 198 Q N -0.364 119.415 119.800 -0.034 0.000 2.135 198 Q HA -0.275 4.063 4.340 -0.003 0.000 0.204 198 Q C 2.086 178.082 176.000 -0.006 0.000 0.981 198 Q CA 1.885 57.733 55.803 0.076 0.000 0.856 198 Q CB -0.237 28.582 28.738 0.134 0.000 0.902 198 Q HN 0.312 nan 8.270 nan 0.000 0.425 199 M N -0.110 119.407 119.600 -0.139 0.000 2.159 199 M HA -0.093 4.385 4.480 -0.003 0.000 0.263 199 M C 1.788 177.962 176.300 -0.210 0.000 1.063 199 M CA 1.842 56.959 55.300 -0.304 0.000 1.110 199 M CB -0.369 31.742 32.600 -0.815 0.000 1.374 199 M HN 0.156 nan 8.290 nan 0.000 0.411 200 A N -0.099 122.662 122.820 -0.099 0.000 1.930 200 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 200 A C 2.144 179.641 177.584 -0.144 0.000 1.175 200 A CA 1.553 53.554 52.037 -0.059 0.000 0.627 200 A CB -0.936 18.111 19.000 0.078 0.000 0.815 200 A HN 0.584 nan 8.150 nan 0.000 0.443 201 L N -0.648 120.530 121.223 -0.075 0.000 2.005 201 L HA -0.144 4.195 4.340 -0.003 0.000 0.207 201 L C 2.881 179.695 176.870 -0.093 0.000 1.072 201 L CA 1.474 56.269 54.840 -0.075 0.000 0.744 201 L CB -0.688 41.419 42.059 0.080 0.000 0.895 201 L HN 0.311 nan 8.230 nan 0.000 0.433 202 S N -0.301 115.355 115.700 -0.072 0.000 2.365 202 S HA -0.178 4.290 4.470 -0.003 0.000 0.225 202 S C 1.864 176.354 174.600 -0.183 0.000 1.039 202 S CA 1.360 59.510 58.200 -0.084 0.000 1.033 202 S CB -0.165 63.007 63.200 -0.046 0.000 0.887 202 S HN 0.231 nan 8.310 nan 0.000 0.447 203 K N 0.645 120.884 120.400 -0.268 0.000 2.444 203 K HA 0.151 4.469 4.320 -0.003 0.000 0.193 203 K C 1.071 177.279 176.600 -0.654 0.000 1.024 203 K CA 0.354 56.338 56.287 -0.505 0.000 1.077 203 K CB -0.403 31.775 32.500 -0.538 0.000 0.833 203 K HN 0.463 nan 8.250 nan 0.000 0.517 204 G N 1.623 110.210 108.800 -0.355 0.000 2.356 204 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.296 204 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.296 204 G C -0.539 174.287 174.900 -0.124 0.000 1.022 204 G CA 0.347 45.294 45.100 -0.255 0.000 0.961 204 G HN 0.129 nan 8.290 nan 0.000 0.510 205 W N -0.747 120.444 121.300 -0.182 0.000 2.882 205 W HA 0.559 5.217 4.660 -0.003 0.000 0.345 205 W C -2.027 174.316 176.519 -0.293 0.000 1.125 205 W CA -2.884 54.357 57.345 -0.174 0.000 1.167 205 W CB 0.900 30.311 29.460 -0.082 0.000 1.431 205 W HN -0.014 nan 8.180 nan 0.000 0.543 206 P HA 0.124 nan 4.420 nan 0.000 0.269 206 P C -0.682 176.551 177.300 -0.111 0.000 1.215 206 P CA -0.019 62.791 63.100 -0.483 0.000 0.780 206 P CB 1.425 32.499 31.700 -1.044 0.000 0.898 207 L N 3.200 124.363 121.223 -0.100 0.000 2.325 207 L HA 0.409 4.747 4.340 -0.003 0.000 0.281 207 L C -1.238 175.644 176.870 0.020 0.000 1.004 207 L CA -0.890 54.043 54.840 0.156 0.000 0.823 207 L CB 0.663 42.936 42.059 0.357 0.000 1.236 207 L HN 0.329 nan 8.230 nan 0.000 0.415 208 Y N 4.865 125.264 120.300 0.165 0.000 2.341 208 Y HA 0.376 4.924 4.550 -0.003 0.000 0.338 208 Y C -0.145 175.808 175.900 0.087 0.000 0.965 208 Y CA -0.720 57.401 58.100 0.035 0.000 1.108 208 Y CB 1.993 40.291 38.460 -0.269 0.000 1.180 208 Y HN 0.440 nan 8.280 nan 0.000 0.458 209 L N 4.832 126.174 121.223 0.198 0.000 2.276 209 L HA 0.574 4.913 4.340 -0.003 0.000 0.286 209 L C -0.128 176.617 176.870 -0.209 0.000 1.024 209 L CA -0.504 54.340 54.840 0.005 0.000 0.826 209 L CB 0.557 42.510 42.059 -0.177 0.000 1.211 209 L HN 0.552 nan 8.230 nan 0.000 0.422 210 S N 3.115 118.820 115.700 0.008 0.000 2.499 210 S HA 0.802 5.271 4.470 -0.003 0.000 0.279 210 S C 0.102 174.645 174.600 -0.095 0.000 1.219 210 S CA -0.386 57.793 58.200 -0.035 0.000 1.062 210 S CB 1.368 64.807 63.200 0.398 0.000 0.978 210 S HN 0.802 nan 8.310 nan 0.000 0.489 211 T N 1.123 115.580 114.554 -0.162 0.000 2.696 211 T HA 0.535 4.883 4.350 -0.003 0.000 0.291 211 T C -1.194 173.539 174.700 0.055 0.000 1.095 211 T CA -0.767 61.313 62.100 -0.034 0.000 1.026 211 T CB 1.596 70.514 68.868 0.083 0.000 1.390 211 T HN 0.707 nan 8.240 nan 0.000 0.513 212 K N 1.832 122.268 120.400 0.060 0.000 3.309 212 K HA 0.226 4.544 4.320 -0.003 0.000 0.187 212 K C 0.650 177.297 176.600 0.077 0.000 1.085 212 K CA -0.222 56.103 56.287 0.064 0.000 0.867 212 K CB -0.045 32.469 32.500 0.024 0.000 0.846 212 K HN 0.477 nan 8.250 nan 0.000 0.522 213 N N -0.024 118.744 118.700 0.114 0.000 2.449 213 N HA -0.106 4.633 4.740 -0.003 0.000 0.191 213 N C 0.957 176.506 175.510 0.066 0.000 1.161 213 N CA 0.764 53.874 53.050 0.100 0.000 0.863 213 N CB 0.089 38.640 38.487 0.107 0.000 0.980 213 N HN 0.280 nan 8.380 nan 0.000 0.458 214 T N -1.394 113.194 114.554 0.058 0.000 2.851 214 T HA 0.087 4.435 4.350 -0.003 0.000 0.262 214 T C 1.954 176.676 174.700 0.036 0.000 1.043 214 T CA 0.624 62.748 62.100 0.040 0.000 1.140 214 T CB -0.243 68.647 68.868 0.036 0.000 0.872 214 T HN 0.152 nan 8.240 nan 0.000 0.446 215 I N 0.574 121.165 120.570 0.034 0.000 2.315 215 I HA 0.120 4.288 4.170 -0.003 0.000 0.233 215 I C 0.650 176.788 176.117 0.034 0.000 1.067 215 I CA 0.237 61.552 61.300 0.025 0.000 1.376 215 I CB -0.354 37.653 38.000 0.011 0.000 1.143 215 I HN 0.108 nan 8.210 nan 0.000 0.421 216 L N 2.707 123.954 121.223 0.040 0.000 2.544 216 L HA 0.048 4.387 4.340 -0.003 0.000 0.240 216 L C 1.511 178.447 176.870 0.111 0.000 1.421 216 L CA 0.678 55.560 54.840 0.070 0.000 1.206 216 L CB -1.614 40.485 42.059 0.067 0.000 1.463 216 L HN 0.160 nan 8.230 nan 0.000 0.437 217 K N 0.086 120.535 120.400 0.081 0.000 2.044 217 K HA -0.198 4.121 4.320 -0.003 0.000 0.210 217 K C 1.696 178.353 176.600 0.095 0.000 1.049 217 K CA 1.457 57.790 56.287 0.077 0.000 0.927 217 K CB 0.087 32.620 32.500 0.056 0.000 0.713 217 K HN 0.377 nan 8.250 nan 0.000 0.443 218 K N -0.491 119.970 120.400 0.102 0.000 2.137 218 K HA -0.082 4.237 4.320 -0.003 0.000 0.202 218 K C 2.062 178.738 176.600 0.127 0.000 1.052 218 K CA 0.883 57.226 56.287 0.093 0.000 0.961 218 K CB -0.168 32.372 32.500 0.066 0.000 0.741 218 K HN 0.168 nan 8.250 nan 0.000 0.452 219 Y N 2.644 122.980 120.300 0.061 0.000 2.144 219 Y HA -0.193 4.356 4.550 -0.002 0.000 0.272 219 Y C 1.784 177.802 175.900 0.198 0.000 1.092 219 Y CA 1.757 59.920 58.100 0.106 0.000 1.080 219 Y CB -0.157 38.346 38.460 0.072 0.000 1.003 219 Y HN 0.014 nan 8.280 nan 0.000 0.477 220 D N -0.431 120.216 120.400 0.411 0.000 2.263 220 D HA -0.100 4.539 4.640 -0.003 0.000 0.208 220 D C 2.181 178.643 176.300 0.270 0.000 0.971 220 D CA 1.156 55.338 54.000 0.304 0.000 0.867 220 D CB -0.738 40.157 40.800 0.158 0.000 0.929 220 D HN 0.563 nan 8.370 nan 0.000 0.492 221 G N 0.650 109.566 108.800 0.194 0.000 2.446 221 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.217 221 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.217 221 G C 1.759 176.744 174.900 0.140 0.000 1.168 221 G CA 0.737 45.917 45.100 0.134 0.000 0.771 221 G HN 0.177 nan 8.290 nan 0.000 0.551 222 R N -0.045 120.528 120.500 0.121 0.000 2.103 222 R HA -0.064 4.274 4.340 -0.003 0.000 0.242 222 R C 2.203 178.550 176.300 0.077 0.000 1.142 222 R CA 1.369 57.498 56.100 0.049 0.000 0.960 222 R CB -0.850 29.413 30.300 -0.061 0.000 0.858 222 R HN 0.372 nan 8.270 nan 0.000 0.439 223 F N 0.820 120.794 119.950 0.039 0.000 2.046 223 F HA -0.189 4.336 4.527 -0.003 0.000 0.297 223 F C 2.412 178.286 175.800 0.125 0.000 1.123 223 F CA 2.197 60.243 58.000 0.077 0.000 1.199 223 F CB -0.522 38.488 39.000 0.018 0.000 0.972 223 F HN 0.069 nan 8.300 nan 0.000 0.474 224 K N 0.213 120.802 120.400 0.315 0.000 2.113 224 K HA -0.227 4.092 4.320 -0.003 0.000 0.208 224 K C 1.597 178.353 176.600 0.261 0.000 1.047 224 K CA 2.055 58.506 56.287 0.273 0.000 0.928 224 K CB -0.245 32.323 32.500 0.113 0.000 0.716 224 K HN 0.197 nan 8.250 nan 0.000 0.446 225 D N 1.019 121.533 120.400 0.190 0.000 2.075 225 D HA -0.153 4.485 4.640 -0.003 0.000 0.196 225 D C 2.010 178.424 176.300 0.191 0.000 0.985 225 D CA 0.972 55.066 54.000 0.157 0.000 0.834 225 D CB -0.328 40.529 40.800 0.095 0.000 0.987 225 D HN 0.147 nan 8.370 nan 0.000 0.452 226 I N 0.624 121.291 120.570 0.162 0.000 2.181 226 I HA -0.281 3.887 4.170 -0.003 0.000 0.247 226 I C 2.336 178.572 176.117 0.197 0.000 1.081 226 I CA 1.153 62.531 61.300 0.131 0.000 1.340 226 I CB -1.006 37.023 38.000 0.047 0.000 1.036 226 I HN -0.069 nan 8.210 nan 0.000 0.417 227 F N 0.974 120.969 119.950 0.075 0.000 2.084 227 F HA -0.171 4.354 4.527 -0.003 0.000 0.296 227 F C 2.781 178.760 175.800 0.299 0.000 1.111 227 F CA 1.318 59.372 58.000 0.090 0.000 1.224 227 F CB -0.731 38.297 39.000 0.046 0.000 0.991 227 F HN 0.083 nan 8.300 nan 0.000 0.471 228 Q N 0.620 120.747 119.800 0.545 0.000 2.030 228 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 228 Q C 2.158 178.328 176.000 0.283 0.000 0.986 228 Q CA 1.891 57.971 55.803 0.463 0.000 0.843 228 Q CB -0.691 28.238 28.738 0.318 0.000 0.904 228 Q HN 0.533 nan 8.270 nan 0.000 0.420 229 E N 0.115 120.430 120.200 0.192 0.000 2.114 229 E HA -0.200 4.148 4.350 -0.003 0.000 0.199 229 E C 2.090 178.734 176.600 0.073 0.000 1.008 229 E CA 1.160 57.624 56.400 0.107 0.000 0.810 229 E CB -0.211 29.539 29.700 0.083 0.000 0.739 229 E HN 0.361 nan 8.360 nan 0.000 0.456 230 I N -0.173 120.446 120.570 0.083 0.000 2.333 230 I HA -0.217 3.951 4.170 -0.003 0.000 0.246 230 I C 2.345 178.425 176.117 -0.063 0.000 1.106 230 I CA 0.711 62.021 61.300 0.017 0.000 1.411 230 I CB -0.152 37.824 38.000 -0.041 0.000 1.082 230 I HN 0.123 nan 8.210 nan 0.000 0.420 231 Y N 1.960 122.135 120.300 -0.207 0.000 2.333 231 Y HA -0.251 4.297 4.550 -0.003 0.000 0.290 231 Y C 1.859 177.605 175.900 -0.258 0.000 1.144 231 Y CA 1.530 59.321 58.100 -0.517 0.000 1.228 231 Y CB -0.213 38.113 38.460 -0.223 0.000 0.985 231 Y HN 0.222 nan 8.280 nan 0.000 0.542 232 D N -0.497 119.789 120.400 -0.191 0.000 2.290 232 D HA -0.062 4.577 4.640 -0.003 0.000 0.224 232 D C 1.965 178.149 176.300 -0.194 0.000 0.967 232 D CA 1.026 54.894 54.000 -0.221 0.000 0.893 232 D CB -0.387 40.383 40.800 -0.050 0.000 1.037 232 D HN 0.151 nan 8.370 nan 0.000 0.477 233 K N 0.309 120.639 120.400 -0.118 0.000 2.160 233 K HA -0.126 4.192 4.320 -0.003 0.000 0.206 233 K C 0.067 176.570 176.600 -0.160 0.000 1.047 233 K CA 1.202 57.428 56.287 -0.103 0.000 0.930 233 K CB 0.139 32.608 32.500 -0.051 0.000 0.720 233 K HN 0.148 nan 8.250 nan 0.000 0.450 234 Q N -2.850 116.814 119.800 -0.226 0.000 2.418 234 Q HA 0.306 4.645 4.340 -0.003 0.000 0.282 234 Q C -0.846 174.907 176.000 -0.412 0.000 1.044 234 Q CA -0.564 55.026 55.803 -0.355 0.000 0.813 234 Q CB 1.469 29.950 28.738 -0.429 0.000 1.428 234 Q HN 0.171 nan 8.270 nan 0.000 0.402 235 Y N -1.295 118.806 120.300 -0.333 0.000 4.884 235 Y HA -0.365 4.184 4.550 -0.003 0.000 0.276 235 Y C 1.521 177.116 175.900 -0.508 0.000 0.915 235 Y CA 1.395 59.262 58.100 -0.389 0.000 1.768 235 Y CB -0.857 37.181 38.460 -0.704 0.000 1.172 235 Y HN 0.656 nan 8.280 nan 0.000 0.470 236 K N 1.295 121.369 120.400 -0.543 0.000 2.044 236 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 236 K C 2.033 178.551 176.600 -0.136 0.000 1.049 236 K CA 1.429 57.326 56.287 -0.649 0.000 0.945 236 K CB -0.103 31.966 32.500 -0.718 0.000 0.724 236 K HN 0.403 nan 8.250 nan 0.000 0.440 237 S N 1.103 116.738 115.700 -0.108 0.000 2.365 237 S HA -0.270 4.198 4.470 -0.003 0.000 0.221 237 S C 2.028 176.674 174.600 0.077 0.000 1.037 237 S CA 1.514 59.706 58.200 -0.014 0.000 1.060 237 S CB -0.814 62.360 63.200 -0.043 0.000 0.974 237 S HN 0.381 nan 8.310 nan 0.000 0.427 238 Q N 0.423 120.284 119.800 0.101 0.000 2.181 238 Q HA 0.039 4.378 4.340 -0.003 0.000 0.205 238 Q C 1.812 177.965 176.000 0.256 0.000 0.980 238 Q CA 1.436 57.337 55.803 0.162 0.000 0.862 238 Q CB -0.602 28.247 28.738 0.186 0.000 0.905 238 Q HN 0.551 nan 8.270 nan 0.000 0.429 239 F N 1.021 121.028 119.950 0.095 0.000 2.134 239 F HA -0.152 4.374 4.527 -0.003 0.000 0.299 239 F C 1.876 177.777 175.800 0.167 0.000 1.097 239 F CA 1.372 59.470 58.000 0.163 0.000 1.264 239 F CB -0.113 39.051 39.000 0.274 0.000 1.001 239 F HN 0.126 nan 8.300 nan 0.000 0.479 240 E N -0.454 119.926 120.200 0.300 0.000 2.107 240 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 240 E C 2.252 178.935 176.600 0.137 0.000 0.982 240 E CA 0.851 57.375 56.400 0.207 0.000 0.809 240 E CB -0.368 29.423 29.700 0.153 0.000 0.756 240 E HN 0.307 nan 8.360 nan 0.000 0.459 241 A N 0.865 123.754 122.820 0.114 0.000 2.194 241 A HA -0.221 4.098 4.320 -0.003 0.000 0.220 241 A C 1.585 179.208 177.584 0.065 0.000 1.162 241 A CA 1.307 53.390 52.037 0.077 0.000 0.674 241 A CB -0.164 18.875 19.000 0.065 0.000 0.789 241 A HN 0.226 nan 8.150 nan 0.000 0.470 242 Q N -2.563 117.278 119.800 0.069 0.000 2.093 242 Q HA 0.223 4.562 4.340 -0.003 0.000 0.217 242 Q C 0.294 176.342 176.000 0.080 0.000 0.785 242 Q CA 0.245 56.075 55.803 0.045 0.000 1.038 242 Q CB 0.772 29.502 28.738 -0.013 0.000 1.190 242 Q HN 0.486 nan 8.270 nan 0.000 0.468 243 K N 0.311 120.789 120.400 0.131 0.000 3.500 243 K HA -0.173 4.145 4.320 -0.003 0.000 0.313 243 K C -0.721 176.070 176.600 0.318 0.000 1.338 243 K CA 0.500 56.909 56.287 0.203 0.000 0.963 243 K CB -1.688 30.921 32.500 0.182 0.000 1.267 243 K HN 0.339 nan 8.250 nan 0.000 0.448 244 I N 0.691 121.375 120.570 0.190 0.000 2.834 244 I HA 0.502 4.671 4.170 -0.003 0.000 0.305 244 I C 0.456 176.853 176.117 0.467 0.000 1.008 244 I CA 0.082 61.422 61.300 0.067 0.000 1.273 244 I CB 0.601 38.309 38.000 -0.488 0.000 1.432 244 I HN 0.319 nan 8.210 nan 0.000 0.557 245 W N 3.803 125.291 121.300 0.313 0.000 3.118 245 W HA 0.560 5.219 4.660 -0.003 0.000 0.328 245 W C -2.050 174.737 176.519 0.447 0.000 1.239 245 W CA -1.268 56.391 57.345 0.523 0.000 1.176 245 W CB 0.338 29.912 29.460 0.189 0.000 1.433 245 W HN 0.394 nan 8.180 nan 0.000 0.562 246 Y N 2.036 122.337 120.300 0.001 0.000 2.377 246 Y HA 0.626 5.174 4.550 -0.003 0.000 0.339 246 Y C -0.709 175.015 175.900 -0.293 0.000 1.011 246 Y CA -0.856 57.003 58.100 -0.402 0.000 1.093 246 Y CB 1.637 39.597 38.460 -0.834 0.000 1.201 246 Y HN 0.694 nan 8.280 nan 0.000 0.455 247 E N 4.827 124.526 120.200 -0.834 0.000 2.304 247 E HA 0.143 4.492 4.350 -0.003 0.000 0.277 247 E C -1.976 174.345 176.600 -0.464 0.000 0.898 247 E CA -0.890 55.108 56.400 -0.670 0.000 0.764 247 E CB 1.127 30.716 29.700 -0.185 0.000 1.216 247 E HN 0.951 nan 8.360 nan 0.000 0.419 248 H N 4.017 122.813 119.070 -0.456 0.000 2.646 248 H HA 0.342 4.896 4.556 -0.003 0.000 0.325 248 H C -0.769 174.523 175.328 -0.059 0.000 1.075 248 H CA -0.268 55.690 56.048 -0.151 0.000 1.421 248 H CB 0.607 30.314 29.762 -0.091 0.000 1.461 248 H HN 0.205 nan 8.280 nan 0.000 0.525 249 R N 4.337 124.745 120.500 -0.153 0.000 2.621 249 R HA 0.190 4.528 4.340 -0.003 0.000 0.292 249 R C -1.039 175.199 176.300 -0.102 0.000 0.969 249 R CA -1.276 54.811 56.100 -0.022 0.000 0.887 249 R CB 1.870 32.114 30.300 -0.094 0.000 1.180 249 R HN 0.577 nan 8.270 nan 0.000 0.450 250 L N 2.260 123.531 121.223 0.080 0.000 2.483 250 L HA 0.040 4.378 4.340 -0.003 0.000 0.275 250 L C 1.526 178.411 176.870 0.026 0.000 1.220 250 L CA 0.459 55.351 54.840 0.086 0.000 0.833 250 L CB 0.278 42.397 42.059 0.100 0.000 1.102 250 L HN 0.734 nan 8.230 nan 0.000 0.490 251 I N 1.727 122.331 120.570 0.056 0.000 2.399 251 I HA -0.253 3.915 4.170 -0.003 0.000 0.254 251 I C 1.494 177.673 176.117 0.102 0.000 1.146 251 I CA 1.602 62.966 61.300 0.107 0.000 1.412 251 I CB -0.288 37.773 38.000 0.101 0.000 1.076 251 I HN 0.768 nan 8.210 nan 0.000 0.432 252 D N -0.162 120.273 120.400 0.058 0.000 2.216 252 D HA -0.097 4.541 4.640 -0.003 0.000 0.208 252 D C 1.626 177.935 176.300 0.016 0.000 0.960 252 D CA 0.840 54.868 54.000 0.046 0.000 0.861 252 D CB -0.255 40.566 40.800 0.036 0.000 0.985 252 D HN 0.335 nan 8.370 nan 0.000 0.493 253 D N 0.871 121.267 120.400 -0.007 0.000 2.123 253 D HA -0.132 4.506 4.640 -0.003 0.000 0.196 253 D C 2.115 178.349 176.300 -0.111 0.000 0.992 253 D CA 0.660 54.634 54.000 -0.044 0.000 0.833 253 D CB -0.150 40.629 40.800 -0.036 0.000 0.954 253 D HN 0.090 nan 8.370 nan 0.000 0.455 254 M N 0.807 120.309 119.600 -0.162 0.000 2.084 254 M HA -0.137 4.341 4.480 -0.003 0.000 0.259 254 M C 2.642 178.793 176.300 -0.248 0.000 1.072 254 M CA 1.052 56.124 55.300 -0.380 0.000 1.107 254 M CB -1.100 31.169 32.600 -0.551 0.000 1.299 254 M HN 0.070 nan 8.290 nan 0.000 0.413 255 V N -1.206 118.720 119.914 0.021 0.000 2.380 255 V HA -0.215 3.904 4.120 -0.003 0.000 0.251 255 V C 2.348 178.505 176.094 0.104 0.000 1.063 255 V CA 2.003 64.418 62.300 0.191 0.000 1.055 255 V CB -2.009 29.956 31.823 0.237 0.000 0.657 255 V HN 0.397 nan 8.190 nan 0.000 0.455 256 A N -0.147 122.692 122.820 0.033 0.000 1.872 256 A HA -0.180 4.138 4.320 -0.003 0.000 0.214 256 A C 2.388 179.966 177.584 -0.009 0.000 1.187 256 A CA 1.682 53.730 52.037 0.018 0.000 0.614 256 A CB -0.651 18.350 19.000 0.001 0.000 0.826 256 A HN 0.662 nan 8.150 nan 0.000 0.442 257 Q N -0.323 119.430 119.800 -0.077 0.000 2.124 257 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 257 Q C 2.096 178.036 176.000 -0.100 0.000 0.977 257 Q CA 1.587 57.313 55.803 -0.129 0.000 0.850 257 Q CB -0.312 28.278 28.738 -0.248 0.000 0.901 257 Q HN 0.577 nan 8.270 nan 0.000 0.429 258 A N 0.716 123.497 122.820 -0.065 0.000 1.898 258 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 258 A C 2.052 179.884 177.584 0.414 0.000 1.181 258 A CA 1.388 53.505 52.037 0.132 0.000 0.620 258 A CB -0.395 18.722 19.000 0.194 0.000 0.819 258 A HN 0.391 nan 8.150 nan 0.000 0.442 259 M N 0.190 119.981 119.600 0.319 0.000 2.080 259 M HA -0.095 4.383 4.480 -0.003 0.000 0.260 259 M C 0.976 177.329 176.300 0.089 0.000 1.068 259 M CA 1.392 56.833 55.300 0.235 0.000 1.109 259 M CB -1.298 31.367 32.600 0.107 0.000 1.342 259 M HN 0.262 nan 8.290 nan 0.000 0.405 260 K N 0.681 121.118 120.400 0.061 0.000 3.277 260 K HA 0.176 4.494 4.320 -0.003 0.000 0.280 260 K C 0.020 176.648 176.600 0.047 0.000 1.182 260 K CA -0.134 56.164 56.287 0.018 0.000 1.219 260 K CB -0.083 32.413 32.500 -0.006 0.000 1.373 260 K HN 0.048 nan 8.250 nan 0.000 0.392 261 S N 0.090 115.877 115.700 0.145 0.000 2.564 261 S HA 0.219 4.687 4.470 -0.003 0.000 0.274 261 S C -0.416 174.377 174.600 0.322 0.000 1.124 261 S CA -0.780 57.532 58.200 0.187 0.000 0.869 261 S CB 1.319 64.621 63.200 0.169 0.000 1.105 261 S HN 0.323 nan 8.310 nan 0.000 0.472 262 E N 1.739 122.078 120.200 0.231 0.000 2.423 262 E HA 0.356 4.705 4.350 -0.003 0.000 0.198 262 E C 0.915 177.629 176.600 0.190 0.000 1.038 262 E CA 0.058 56.592 56.400 0.224 0.000 1.011 262 E CB 0.205 29.969 29.700 0.106 0.000 1.118 262 E HN 0.933 nan 8.360 nan 0.000 0.451 263 G N 0.767 109.698 108.800 0.218 0.000 2.749 263 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.242 263 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.242 263 G C 0.607 175.352 174.900 -0.259 0.000 1.364 263 G CA -0.245 44.779 45.100 -0.126 0.000 0.888 263 G HN 0.782 nan 8.290 nan 0.000 0.566 264 G N -2.502 105.826 108.800 -0.786 0.000 2.288 264 G HA2 0.457 4.416 3.960 -0.003 0.000 0.205 264 G HA3 0.457 4.416 3.960 -0.003 0.000 0.205 264 G C 0.063 174.306 174.900 -1.094 0.000 1.071 264 G CA 0.786 44.976 45.100 -1.516 0.000 0.788 264 G HN 2.420 nan 8.290 nan 0.000 0.491 265 F N -1.842 117.698 119.950 -0.683 0.000 2.741 265 F HA 0.818 5.344 4.527 -0.003 0.000 0.313 265 F C -0.819 175.026 175.800 0.075 0.000 1.153 265 F CA -2.305 55.596 58.000 -0.165 0.000 0.931 265 F CB 0.922 39.886 39.000 -0.059 0.000 1.335 265 F HN -0.010 nan 8.300 nan 0.000 0.460 266 I N 2.338 123.122 120.570 0.357 0.000 2.328 266 I HA 0.118 4.287 4.170 -0.003 0.000 0.287 266 I C -1.251 175.161 176.117 0.491 0.000 1.012 266 I CA -0.558 60.919 61.300 0.294 0.000 1.195 266 I CB 0.903 39.023 38.000 0.199 0.000 1.350 266 I HN 0.719 nan 8.210 nan 0.000 0.464 267 W N 7.715 129.137 121.300 0.204 0.000 2.308 267 W HA 0.628 5.287 4.660 -0.002 0.000 0.311 267 W C -0.633 175.981 176.519 0.158 0.000 1.088 267 W CA -1.715 55.769 57.345 0.232 0.000 1.309 267 W CB 1.340 30.889 29.460 0.148 0.000 1.229 267 W HN 0.564 nan 8.180 nan 0.000 0.427 268 A N 6.772 129.959 122.820 0.612 0.000 2.540 268 A HA 0.529 4.847 4.320 -0.003 0.000 0.340 268 A C -0.148 177.668 177.584 0.385 0.000 1.424 268 A CA -0.398 51.874 52.037 0.391 0.000 0.940 268 A CB -0.755 18.338 19.000 0.155 0.000 1.149 268 A HN 0.665 nan 8.150 nan 0.000 0.505 269 C N 1.666 121.074 119.300 0.180 0.000 2.365 269 C HA 0.758 5.217 4.460 -0.003 0.000 0.349 269 C C 0.245 175.271 174.990 0.060 0.000 1.191 269 C CA -1.196 57.872 59.018 0.083 0.000 2.114 269 C CB 1.102 28.719 27.740 -0.205 0.000 2.367 269 C HN 0.756 nan 8.230 nan 0.000 0.530 270 K N 3.591 123.966 120.400 -0.042 0.000 2.284 270 K HA 0.432 4.751 4.320 -0.003 0.000 0.287 270 K C -0.800 175.735 176.600 -0.109 0.000 1.081 270 K CA 0.479 56.660 56.287 -0.177 0.000 0.910 270 K CB -0.187 32.001 32.500 -0.519 0.000 1.088 270 K HN 0.955 nan 8.250 nan 0.000 0.478 287 S N 0.641 116.341 115.700 0.000 0.000 2.566 287 S HA 0.136 4.605 4.470 -0.003 0.000 0.280 287 S C 1.736 176.327 174.600 -0.015 0.000 1.343 287 S CA -0.315 57.876 58.200 -0.016 0.000 1.036 287 S CB 0.955 64.138 63.200 -0.029 0.000 0.866 287 S HN 0.478 nan 8.310 nan 0.000 0.526 288 L N 1.812 123.020 121.223 -0.024 0.000 2.209 288 L HA 0.089 4.427 4.340 -0.003 0.000 0.207 288 L C 2.553 179.434 176.870 0.017 0.000 1.094 288 L CA 0.760 55.603 54.840 0.006 0.000 0.790 288 L CB -0.795 41.267 42.059 0.005 0.000 0.932 288 L HN 0.880 nan 8.230 nan 0.000 0.447 289 G N -0.282 108.469 108.800 -0.080 0.000 2.615 289 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.213 289 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.213 289 G C 1.370 176.280 174.900 0.017 0.000 1.135 289 G CA 0.496 45.541 45.100 -0.092 0.000 0.772 289 G HN 0.194 nan 8.290 nan 0.000 0.542 290 M N -1.198 118.405 119.600 0.004 0.000 2.331 290 M HA 0.408 4.887 4.480 -0.003 0.000 0.266 290 M C 0.636 176.903 176.300 -0.055 0.000 1.055 290 M CA -0.111 55.164 55.300 -0.041 0.000 1.048 290 M CB 0.087 32.654 32.600 -0.055 0.000 1.460 290 M HN 0.184 nan 8.290 nan 0.000 0.519 291 M N 2.401 122.008 119.600 0.011 0.000 2.211 291 M HA 0.189 4.667 4.480 -0.003 0.000 0.356 291 M C -0.136 176.179 176.300 0.025 0.000 1.216 291 M CA 0.500 55.803 55.300 0.005 0.000 1.134 291 M CB 0.770 33.383 32.600 0.022 0.000 1.564 291 M HN 0.237 nan 8.290 nan 0.000 0.463 292 T N 1.171 115.726 114.554 0.001 0.000 2.881 292 T HA 0.579 4.927 4.350 -0.003 0.000 0.291 292 T C -0.551 174.164 174.700 0.025 0.000 0.990 292 T CA -0.928 61.189 62.100 0.027 0.000 0.976 292 T CB 1.332 70.234 68.868 0.056 0.000 0.970 292 T HN 0.611 nan 8.240 nan 0.000 0.438 293 S N 2.345 118.053 115.700 0.013 0.000 2.480 293 S HA 0.682 5.151 4.470 -0.003 0.000 0.286 293 S C -0.624 173.993 174.600 0.027 0.000 1.180 293 S CA -0.527 57.681 58.200 0.014 0.000 1.075 293 S CB 0.485 63.673 63.200 -0.019 0.000 0.996 293 S HN 0.741 nan 8.310 nan 0.000 0.487 294 V N 5.832 125.784 119.914 0.064 0.000 2.524 294 V HA 0.420 4.538 4.120 -0.003 0.000 0.297 294 V C -0.663 175.492 176.094 0.103 0.000 1.035 294 V CA -0.853 61.487 62.300 0.067 0.000 0.867 294 V CB 1.516 33.383 31.823 0.074 0.000 1.004 294 V HN 0.870 nan 8.190 nan 0.000 0.426 295 L N 6.801 128.052 121.223 0.047 0.000 2.331 295 L HA 0.598 4.937 4.340 -0.003 0.000 0.278 295 L C -0.317 176.595 176.870 0.070 0.000 1.106 295 L CA 0.367 55.241 54.840 0.056 0.000 0.824 295 L CB 1.417 43.479 42.059 0.004 0.000 1.142 295 L HN 0.450 nan 8.230 nan 0.000 0.443 296 V N 5.386 125.391 119.914 0.152 0.000 2.325 296 V HA 0.263 4.381 4.120 -0.003 0.000 0.280 296 V C -0.037 176.133 176.094 0.127 0.000 1.016 296 V CA -0.752 61.624 62.300 0.127 0.000 0.818 296 V CB 0.979 32.920 31.823 0.198 0.000 1.019 296 V HN 0.908 nan 8.190 nan 0.000 0.434 297 C N 6.869 126.209 119.300 0.066 0.000 2.676 297 C HA 0.176 4.635 4.460 -0.003 0.000 0.416 297 C C -0.270 174.773 174.990 0.088 0.000 1.299 297 C CA -0.612 58.447 59.018 0.069 0.000 2.048 297 C CB 0.587 28.351 27.740 0.039 0.000 2.713 297 C HN 0.664 nan 8.230 nan 0.000 0.624 298 P HA -0.129 nan 4.420 nan 0.000 0.218 298 P C 0.890 178.229 177.300 0.066 0.000 1.148 298 P CA 1.587 64.745 63.100 0.097 0.000 0.822 298 P CB -0.107 31.631 31.700 0.064 0.000 0.784 299 D N -1.407 119.017 120.400 0.040 0.000 2.351 299 D HA -0.056 4.583 4.640 -0.003 0.000 0.216 299 D C 1.577 177.923 176.300 0.078 0.000 0.968 299 D CA 1.205 55.224 54.000 0.032 0.000 0.899 299 D CB -1.321 39.493 40.800 0.023 0.000 0.907 299 D HN 0.245 nan 8.370 nan 0.000 0.514 300 G N -0.032 108.833 108.800 0.107 0.000 2.189 300 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.267 300 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.267 300 G C 1.197 176.204 174.900 0.179 0.000 0.975 300 G CA 0.793 45.979 45.100 0.143 0.000 0.644 300 G HN 0.414 nan 8.290 nan 0.000 0.537 301 K N -0.200 120.287 120.400 0.145 0.000 2.121 301 K HA 0.095 4.413 4.320 -0.003 0.000 0.203 301 K C 1.022 177.774 176.600 0.253 0.000 1.041 301 K CA 1.148 57.541 56.287 0.177 0.000 0.969 301 K CB -0.202 32.353 32.500 0.092 0.000 0.799 301 K HN 0.384 nan 8.250 nan 0.000 0.456 302 T N 2.124 116.749 114.554 0.118 0.000 2.882 302 T HA 0.440 4.788 4.350 -0.003 0.000 0.287 302 T C -0.319 174.351 174.700 -0.050 0.000 0.992 302 T CA -0.458 61.678 62.100 0.061 0.000 1.076 302 T CB 1.916 70.804 68.868 0.034 0.000 0.961 302 T HN -0.206 nan 8.240 nan 0.000 0.490 303 V N 1.994 121.846 119.914 -0.103 0.000 2.891 303 V HA 0.440 4.558 4.120 -0.003 0.000 0.304 303 V C -0.676 175.363 176.094 -0.091 0.000 1.171 303 V CA -0.880 61.314 62.300 -0.177 0.000 0.943 303 V CB 2.320 33.861 31.823 -0.470 0.000 1.037 303 V HN 0.873 nan 8.190 nan 0.000 0.427 304 E N 2.217 122.377 120.200 -0.066 0.000 2.199 304 E HA 0.807 5.156 4.350 -0.003 0.000 0.269 304 E C -0.976 175.595 176.600 -0.047 0.000 0.899 304 E CA -0.553 55.813 56.400 -0.057 0.000 0.772 304 E CB 2.245 31.910 29.700 -0.058 0.000 1.155 304 E HN 0.894 nan 8.360 nan 0.000 0.408 305 A N 3.862 126.652 122.820 -0.050 0.000 2.365 305 A HA 0.686 5.004 4.320 -0.003 0.000 0.318 305 A C -1.113 176.450 177.584 -0.035 0.000 1.091 305 A CA -0.581 51.441 52.037 -0.025 0.000 0.763 305 A CB 1.135 20.132 19.000 -0.004 0.000 1.248 305 A HN 0.708 nan 8.150 nan 0.000 0.442 306 E N 0.710 120.901 120.200 -0.015 0.000 2.380 306 E HA 0.592 4.941 4.350 -0.003 0.000 0.281 306 E C -0.526 176.054 176.600 -0.032 0.000 0.999 306 E CA -0.913 55.464 56.400 -0.038 0.000 0.800 306 E CB 1.299 30.940 29.700 -0.099 0.000 1.228 306 E HN 1.094 nan 8.360 nan 0.000 0.436 307 A N 1.273 124.055 122.820 -0.064 0.000 2.483 307 A HA 0.466 4.784 4.320 -0.003 0.000 0.238 307 A C 1.180 178.633 177.584 -0.218 0.000 1.070 307 A CA 0.485 52.431 52.037 -0.152 0.000 0.770 307 A CB 0.454 19.218 19.000 -0.392 0.000 1.008 307 A HN 0.882 nan 8.150 nan 0.000 0.497 308 A N 1.968 124.715 122.820 -0.121 0.000 1.897 308 A HA 0.028 4.346 4.320 -0.003 0.000 0.215 308 A C 1.300 178.828 177.584 -0.092 0.000 1.181 308 A CA 1.349 53.341 52.037 -0.075 0.000 0.620 308 A CB -1.026 17.971 19.000 -0.005 0.000 0.821 308 A HN 1.047 nan 8.150 nan 0.000 0.443 309 H N -0.957 118.100 119.070 -0.022 0.000 2.711 309 H HA 0.408 4.962 4.556 -0.003 0.000 0.381 309 H C 0.913 176.216 175.328 -0.042 0.000 1.535 309 H CA 0.046 56.072 56.048 -0.035 0.000 1.470 309 H CB -0.005 29.732 29.762 -0.042 0.000 1.551 309 H HN 0.159 nan 8.280 nan 0.000 0.613 310 G N -1.126 107.728 108.800 0.091 0.000 2.829 310 G HA2 0.123 4.081 3.960 -0.003 0.000 0.173 310 G HA3 0.123 4.081 3.960 -0.003 0.000 0.173 310 G C 0.875 175.812 174.900 0.063 0.000 1.476 310 G CA 0.193 45.299 45.100 0.009 0.000 1.072 310 G HN 0.788 nan 8.290 nan 0.000 0.577 311 T N -2.300 112.263 114.554 0.015 0.000 3.129 311 T HA 0.194 4.542 4.350 -0.003 0.000 0.251 311 T C 0.643 175.352 174.700 0.016 0.000 1.117 311 T CA 0.483 62.580 62.100 -0.005 0.000 1.034 311 T CB -0.265 68.562 68.868 -0.069 0.000 0.968 311 T HN 1.247 nan 8.240 nan 0.000 0.526 312 V N 1.928 121.855 119.914 0.022 0.000 5.957 312 V HA -0.252 3.867 4.120 -0.003 0.000 0.225 312 V C 1.544 177.672 176.094 0.056 0.000 0.661 312 V CA 0.934 63.206 62.300 -0.046 0.000 0.571 312 V CB -3.267 28.422 31.823 -0.223 0.000 0.361 312 V HN 0.695 nan 8.190 nan 0.000 0.495 313 T N 0.156 114.766 114.554 0.094 0.000 2.821 313 T HA -0.185 4.164 4.350 -0.003 0.000 0.267 313 T C 1.853 176.693 174.700 0.235 0.000 1.046 313 T CA 1.697 63.901 62.100 0.174 0.000 1.139 313 T CB -0.065 68.888 68.868 0.141 0.000 0.871 313 T HN 0.718 nan 8.240 nan 0.000 0.454 314 R N 0.075 120.697 120.500 0.204 0.000 2.083 314 R HA -0.173 4.166 4.340 -0.003 0.000 0.237 314 R C 2.345 178.808 176.300 0.272 0.000 1.137 314 R CA 1.676 57.906 56.100 0.217 0.000 0.951 314 R CB -0.269 30.157 30.300 0.209 0.000 0.851 314 R HN 0.445 nan 8.270 nan 0.000 0.434 315 H N -1.324 117.810 119.070 0.107 0.000 2.352 315 H HA -0.172 4.382 4.556 -0.003 0.000 0.299 315 H C 1.577 177.022 175.328 0.195 0.000 1.097 315 H CA 1.773 57.894 56.048 0.122 0.000 1.311 315 H CB -0.629 29.189 29.762 0.093 0.000 1.377 315 H HN 0.307 nan 8.280 nan 0.000 0.504 316 Y N 1.804 122.236 120.300 0.219 0.000 2.181 316 Y HA -0.225 4.323 4.550 -0.004 0.000 0.288 316 Y C 2.171 178.197 175.900 0.209 0.000 1.146 316 Y CA 1.255 59.463 58.100 0.180 0.000 1.164 316 Y CB 0.026 38.558 38.460 0.120 0.000 0.982 316 Y HN -0.040 nan 8.280 nan 0.000 0.515 317 R N 0.018 120.588 120.500 0.116 0.000 2.083 317 R HA -0.211 4.127 4.340 -0.003 0.000 0.237 317 R C 2.295 178.587 176.300 -0.014 0.000 1.137 317 R CA 2.166 58.269 56.100 0.005 0.000 0.951 317 R CB -1.153 29.186 30.300 0.065 0.000 0.851 317 R HN 0.477 nan 8.270 nan 0.000 0.434 318 M N -0.856 118.769 119.600 0.043 0.000 2.159 318 M HA -0.182 4.296 4.480 -0.003 0.000 0.263 318 M C 2.189 178.515 176.300 0.044 0.000 1.063 318 M CA 1.552 56.870 55.300 0.030 0.000 1.110 318 M CB -0.544 32.071 32.600 0.025 0.000 1.374 318 M HN 0.066 nan 8.290 nan 0.000 0.411 319 Y N 1.334 121.615 120.300 -0.031 0.000 2.181 319 Y HA -0.283 4.265 4.550 -0.003 0.000 0.288 319 Y C 2.374 178.226 175.900 -0.081 0.000 1.146 319 Y CA 1.862 59.958 58.100 -0.007 0.000 1.164 319 Y CB -0.202 38.292 38.460 0.056 0.000 0.982 319 Y HN 0.240 nan 8.280 nan 0.000 0.515 320 Q N 0.098 119.848 119.800 -0.082 0.000 2.124 320 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 320 Q C 1.590 177.508 176.000 -0.137 0.000 0.977 320 Q CA 1.736 57.445 55.803 -0.156 0.000 0.850 320 Q CB -0.113 28.486 28.738 -0.232 0.000 0.901 320 Q HN 0.460 nan 8.270 nan 0.000 0.429 321 K N -0.696 119.640 120.400 -0.106 0.000 2.505 321 K HA 0.088 4.406 4.320 -0.003 0.000 0.192 321 K C 0.833 177.376 176.600 -0.095 0.000 1.025 321 K CA 0.452 56.691 56.287 -0.081 0.000 1.086 321 K CB 0.423 32.893 32.500 -0.050 0.000 0.840 321 K HN 0.345 nan 8.250 nan 0.000 0.514 322 G N 1.379 110.087 108.800 -0.154 0.000 2.184 322 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.264 322 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.264 322 G C -0.019 174.817 174.900 -0.107 0.000 0.975 322 G CA 0.089 45.090 45.100 -0.166 0.000 0.642 322 G HN 0.398 nan 8.290 nan 0.000 0.536 323 Q N 0.248 120.008 119.800 -0.065 0.000 2.454 323 Q HA 0.363 4.701 4.340 -0.003 0.000 0.247 323 Q C 0.380 176.392 176.000 0.020 0.000 1.028 323 Q CA -0.032 55.760 55.803 -0.019 0.000 0.910 323 Q CB 0.788 29.522 28.738 -0.007 0.000 1.276 323 Q HN 0.530 nan 8.270 nan 0.000 0.489 324 E N 1.271 121.497 120.200 0.044 0.000 2.290 324 E HA 0.076 4.424 4.350 -0.003 0.000 0.277 324 E C -0.859 175.804 176.600 0.106 0.000 1.035 324 E CA -0.207 56.251 56.400 0.097 0.000 0.873 324 E CB 0.694 30.453 29.700 0.099 0.000 1.029 324 E HN 0.557 nan 8.360 nan 0.000 0.419 325 T N 0.667 115.322 114.554 0.170 0.000 2.940 325 T HA 0.396 4.744 4.350 -0.003 0.000 0.288 325 T C -0.016 174.761 174.700 0.129 0.000 1.033 325 T CA -0.944 61.225 62.100 0.115 0.000 1.033 325 T CB 1.707 70.706 68.868 0.219 0.000 1.079 325 T HN 0.204 nan 8.240 nan 0.000 0.496 326 S N 1.127 116.848 115.700 0.035 0.000 2.204 326 S HA 0.413 4.881 4.470 -0.003 0.000 0.147 326 S C -0.477 174.178 174.600 0.092 0.000 1.711 326 S CA -0.604 57.620 58.200 0.040 0.000 1.274 326 S CB -0.363 62.756 63.200 -0.136 0.000 1.257 326 S HN 0.822 nan 8.310 nan 0.000 0.404 327 T N 3.350 118.000 114.554 0.159 0.000 2.882 327 T HA 0.333 4.681 4.350 -0.003 0.000 0.287 327 T C -0.007 174.677 174.700 -0.026 0.000 0.992 327 T CA -0.504 61.658 62.100 0.104 0.000 1.076 327 T CB 0.778 69.707 68.868 0.102 0.000 0.961 327 T HN 0.503 nan 8.240 nan 0.000 0.490 328 N N 3.092 121.729 118.700 -0.104 0.000 2.419 328 N HA 0.279 5.017 4.740 -0.003 0.000 0.264 328 N C -2.133 173.382 175.510 0.009 0.000 1.031 328 N CA -2.170 50.816 53.050 -0.107 0.000 0.951 328 N CB 1.512 39.912 38.487 -0.145 0.000 1.101 328 N HN 0.219 nan 8.380 nan 0.000 0.488 329 P HA 0.251 nan 4.420 nan 0.000 0.275 329 P C 1.057 178.521 177.300 0.273 0.000 1.310 329 P CA -0.180 63.052 63.100 0.220 0.000 0.904 329 P CB 0.644 32.486 31.700 0.235 0.000 1.381 330 I N 1.024 121.765 120.570 0.285 0.000 2.179 330 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 330 I C 2.394 178.754 176.117 0.404 0.000 1.088 330 I CA 1.502 63.022 61.300 0.366 0.000 1.357 330 I CB -1.307 36.862 38.000 0.282 0.000 1.051 330 I HN -0.071 nan 8.210 nan 0.000 0.409 331 A N -0.510 122.486 122.820 0.294 0.000 1.908 331 A HA -0.227 4.092 4.320 -0.003 0.000 0.218 331 A C 2.487 180.272 177.584 0.335 0.000 1.181 331 A CA 2.428 54.641 52.037 0.294 0.000 0.627 331 A CB -0.941 18.291 19.000 0.386 0.000 0.818 331 A HN 0.456 nan 8.150 nan 0.000 0.445 332 S N -0.243 115.684 115.700 0.378 0.000 2.371 332 S HA -0.020 4.448 4.470 -0.003 0.000 0.224 332 S C 1.801 176.632 174.600 0.384 0.000 1.029 332 S CA 1.208 59.646 58.200 0.397 0.000 0.978 332 S CB -0.452 63.010 63.200 0.437 0.000 0.833 332 S HN 0.540 nan 8.310 nan 0.000 0.466 333 I N 0.598 121.352 120.570 0.307 0.000 2.179 333 I HA -0.183 3.986 4.170 -0.003 0.000 0.242 333 I C 1.757 177.968 176.117 0.157 0.000 1.088 333 I CA 1.422 62.824 61.300 0.170 0.000 1.357 333 I CB -0.378 37.652 38.000 0.050 0.000 1.051 333 I HN 0.192 nan 8.210 nan 0.000 0.409 334 F N 0.848 120.874 119.950 0.127 0.000 2.451 334 F HA -0.092 4.434 4.527 -0.003 0.000 0.299 334 F C 2.455 178.319 175.800 0.106 0.000 1.101 334 F CA 0.919 58.976 58.000 0.095 0.000 1.436 334 F CB -0.635 38.407 39.000 0.069 0.000 1.074 334 F HN 0.003 nan 8.300 nan 0.000 0.553 335 A N -0.852 122.138 122.820 0.283 0.000 1.930 335 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 335 A C 1.915 179.540 177.584 0.068 0.000 1.175 335 A CA 1.269 53.400 52.037 0.156 0.000 0.627 335 A CB -1.127 17.972 19.000 0.166 0.000 0.815 335 A HN 0.507 nan 8.150 nan 0.000 0.443 336 W N 0.583 121.899 121.300 0.026 0.000 2.408 336 W HA -0.114 4.544 4.660 -0.003 0.000 0.311 336 W C 2.973 179.482 176.519 -0.017 0.000 1.190 336 W CA 2.267 59.595 57.345 -0.030 0.000 1.321 336 W CB -0.788 28.579 29.460 -0.154 0.000 1.143 336 W HN 0.455 nan 8.180 nan 0.000 0.501 337 T N -1.222 113.423 114.554 0.153 0.000 2.788 337 T HA -0.170 4.179 4.350 -0.003 0.000 0.268 337 T C 1.794 176.529 174.700 0.058 0.000 1.044 337 T CA 1.269 63.378 62.100 0.015 0.000 1.139 337 T CB -0.328 68.391 68.868 -0.249 0.000 0.867 337 T HN -0.114 nan 8.240 nan 0.000 0.454 338 R N 1.389 121.944 120.500 0.092 0.000 2.092 338 R HA 0.250 4.588 4.340 -0.003 0.000 0.231 338 R C 2.794 179.153 176.300 0.098 0.000 1.119 338 R CA 1.322 57.480 56.100 0.097 0.000 0.970 338 R CB -1.271 29.096 30.300 0.111 0.000 0.864 338 R HN 0.601 nan 8.270 nan 0.000 0.440 339 G N 0.138 108.991 108.800 0.090 0.000 2.414 339 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.215 339 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.215 339 G C 1.376 176.365 174.900 0.149 0.000 1.188 339 G CA 0.454 45.607 45.100 0.089 0.000 0.783 339 G HN 0.190 nan 8.290 nan 0.000 0.537 340 L N 0.854 122.177 121.223 0.166 0.000 2.042 340 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 340 L C 3.465 180.425 176.870 0.149 0.000 1.076 340 L CA 1.148 56.098 54.840 0.184 0.000 0.749 340 L CB -0.602 41.603 42.059 0.244 0.000 0.893 340 L HN 0.325 nan 8.230 nan 0.000 0.432 341 A N -0.312 122.584 122.820 0.126 0.000 1.892 341 A HA -0.336 3.982 4.320 -0.003 0.000 0.218 341 A C 2.114 179.761 177.584 0.104 0.000 1.188 341 A CA 2.319 54.412 52.037 0.094 0.000 0.631 341 A CB -0.955 18.083 19.000 0.063 0.000 0.822 341 A HN 0.551 nan 8.150 nan 0.000 0.447 342 H N -0.797 118.297 119.070 0.041 0.000 2.389 342 H HA -0.074 4.481 4.556 -0.003 0.000 0.299 342 H C 2.187 177.544 175.328 0.049 0.000 1.081 342 H CA 1.877 57.947 56.048 0.035 0.000 1.345 342 H CB -0.046 29.736 29.762 0.033 0.000 1.393 342 H HN 0.420 nan 8.280 nan 0.000 0.520 343 R N 0.632 121.189 120.500 0.094 0.000 2.080 343 R HA -0.082 4.256 4.340 -0.003 0.000 0.236 343 R C 2.387 178.689 176.300 0.002 0.000 1.137 343 R CA 1.743 57.874 56.100 0.053 0.000 0.943 343 R CB -1.006 29.362 30.300 0.114 0.000 0.846 343 R HN 0.373 nan 8.270 nan 0.000 0.431 344 A N 1.141 123.980 122.820 0.031 0.000 1.865 344 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 344 A C 2.139 179.710 177.584 -0.021 0.000 1.191 344 A CA 2.053 54.104 52.037 0.025 0.000 0.623 344 A CB -0.845 18.189 19.000 0.056 0.000 0.826 344 A HN 0.520 nan 8.150 nan 0.000 0.444 345 K N -0.270 120.097 120.400 -0.056 0.000 2.032 345 K HA -0.226 4.092 4.320 -0.003 0.000 0.218 345 K C 1.916 178.443 176.600 -0.122 0.000 1.054 345 K CA 2.149 58.379 56.287 -0.096 0.000 0.941 345 K CB -0.501 31.913 32.500 -0.144 0.000 0.720 345 K HN 0.468 nan 8.250 nan 0.000 0.449 346 L N 0.494 121.597 121.223 -0.200 0.000 2.042 346 L HA -0.199 4.140 4.340 -0.003 0.000 0.210 346 L C 1.439 178.272 176.870 -0.061 0.000 1.076 346 L CA 1.363 56.116 54.840 -0.146 0.000 0.749 346 L CB -0.315 41.650 42.059 -0.157 0.000 0.893 346 L HN 0.277 nan 8.230 nan 0.000 0.432 347 D N -1.288 119.090 120.400 -0.037 0.000 2.363 347 D HA 0.009 4.647 4.640 -0.003 0.000 0.214 347 D C 0.254 176.553 176.300 -0.001 0.000 1.093 347 D CA 0.024 54.020 54.000 -0.007 0.000 0.837 347 D CB 0.008 40.815 40.800 0.012 0.000 0.948 347 D HN 0.091 nan 8.370 nan 0.000 0.507 348 N N 1.433 120.129 118.700 -0.007 0.000 2.725 348 N HA -0.198 4.540 4.740 -0.003 0.000 0.249 348 N C -0.379 175.139 175.510 0.014 0.000 1.103 348 N CA 0.302 53.354 53.050 0.002 0.000 0.707 348 N CB -1.423 37.065 38.487 0.001 0.000 1.043 348 N HN 0.222 nan 8.380 nan 0.000 0.553 349 N N 1.451 120.164 118.700 0.021 0.000 2.807 349 N HA 0.050 4.789 4.740 -0.003 0.000 0.259 349 N C 1.104 176.645 175.510 0.052 0.000 1.149 349 N CA -0.170 52.901 53.050 0.035 0.000 1.042 349 N CB 0.415 38.927 38.487 0.041 0.000 1.367 349 N HN 0.075 nan 8.380 nan 0.000 0.516 350 K N 2.050 122.478 120.400 0.047 0.000 2.103 350 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 350 K C 1.155 177.817 176.600 0.102 0.000 1.048 350 K CA 1.396 57.721 56.287 0.064 0.000 0.930 350 K CB 0.030 32.552 32.500 0.035 0.000 0.716 350 K HN 0.436 nan 8.250 nan 0.000 0.444 351 E N 1.090 121.338 120.200 0.080 0.000 2.058 351 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 351 E C 1.973 178.682 176.600 0.181 0.000 0.997 351 E CA 0.824 57.288 56.400 0.107 0.000 0.801 351 E CB -0.373 29.363 29.700 0.059 0.000 0.746 351 E HN 0.096 nan 8.360 nan 0.000 0.450 352 L N 0.433 121.738 121.223 0.137 0.000 2.027 352 L HA -0.016 4.323 4.340 -0.003 0.000 0.206 352 L C 2.087 179.079 176.870 0.202 0.000 1.074 352 L CA 1.935 56.874 54.840 0.164 0.000 0.745 352 L CB -0.967 41.156 42.059 0.107 0.000 0.898 352 L HN 0.129 nan 8.230 nan 0.000 0.433 353 A N -0.786 122.125 122.820 0.151 0.000 1.927 353 A HA -0.340 3.979 4.320 -0.003 0.000 0.220 353 A C 2.315 179.982 177.584 0.139 0.000 1.185 353 A CA 2.356 54.466 52.037 0.122 0.000 0.639 353 A CB -1.296 17.763 19.000 0.098 0.000 0.820 353 A HN 0.563 nan 8.150 nan 0.000 0.451 354 F N -0.943 119.041 119.950 0.056 0.000 2.163 354 F HA -0.048 4.477 4.527 -0.002 0.000 0.297 354 F C 1.898 177.719 175.800 0.035 0.000 1.094 354 F CA 1.599 59.620 58.000 0.034 0.000 1.290 354 F CB -0.431 38.589 39.000 0.034 0.000 1.017 354 F HN 0.284 nan 8.300 nan 0.000 0.483 355 F N 1.163 121.132 119.950 0.030 0.000 2.065 355 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 355 F C 2.345 178.022 175.800 -0.205 0.000 1.112 355 F CA 1.858 59.799 58.000 -0.097 0.000 1.212 355 F CB -1.114 37.883 39.000 -0.004 0.000 0.975 355 F HN 0.034 nan 8.300 nan 0.000 0.476 356 A N 0.832 123.600 122.820 -0.086 0.000 1.869 356 A HA -0.326 3.993 4.320 -0.003 0.000 0.218 356 A C 2.269 179.627 177.584 -0.377 0.000 1.203 356 A CA 2.228 54.143 52.037 -0.203 0.000 0.638 356 A CB -1.405 17.580 19.000 -0.025 0.000 0.831 356 A HN 0.609 nan 8.150 nan 0.000 0.450 357 N N -0.029 118.470 118.700 -0.334 0.000 2.018 357 N HA -0.216 4.523 4.740 -0.003 0.000 0.196 357 N C 2.052 177.270 175.510 -0.488 0.000 1.043 357 N CA 1.871 54.702 53.050 -0.365 0.000 0.856 357 N CB -0.569 37.706 38.487 -0.352 0.000 1.042 357 N HN 0.469 nan 8.380 nan 0.000 0.423 358 A N 1.326 123.721 122.820 -0.709 0.000 1.940 358 A HA -0.200 4.119 4.320 -0.003 0.000 0.221 358 A C 2.225 179.481 177.584 -0.546 0.000 1.190 358 A CA 1.421 53.067 52.037 -0.652 0.000 0.647 358 A CB -0.819 17.757 19.000 -0.707 0.000 0.821 358 A HN 0.310 nan 8.150 nan 0.000 0.457 359 L N -0.094 120.711 121.223 -0.696 0.000 2.027 359 L HA -0.101 4.237 4.340 -0.003 0.000 0.206 359 L C 2.249 178.815 176.870 -0.507 0.000 1.074 359 L CA 2.353 56.806 54.840 -0.645 0.000 0.745 359 L CB -0.926 40.645 42.059 -0.813 0.000 0.898 359 L HN 0.540 nan 8.230 nan 0.000 0.433 360 E N -0.570 119.307 120.200 -0.537 0.000 2.097 360 E HA -0.239 4.109 4.350 -0.003 0.000 0.196 360 E C 1.934 178.460 176.600 -0.123 0.000 1.000 360 E CA 1.447 57.548 56.400 -0.498 0.000 0.804 360 E CB -0.112 29.416 29.700 -0.287 0.000 0.740 360 E HN 0.547 nan 8.360 nan 0.000 0.454 361 E N 0.622 120.732 120.200 -0.151 0.000 2.017 361 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 361 E C 2.438 179.001 176.600 -0.060 0.000 0.997 361 E CA 0.724 57.080 56.400 -0.072 0.000 0.804 361 E CB -0.714 28.915 29.700 -0.118 0.000 0.757 361 E HN 0.109 nan 8.360 nan 0.000 0.448 362 V N 1.999 121.831 119.914 -0.138 0.000 2.363 362 V HA -0.306 3.813 4.120 -0.003 0.000 0.254 362 V C 2.418 178.475 176.094 -0.062 0.000 1.074 362 V CA 2.139 64.368 62.300 -0.119 0.000 1.069 362 V CB -0.610 31.095 31.823 -0.196 0.000 0.659 362 V HN 0.188 nan 8.190 nan 0.000 0.455 363 S N -0.256 115.416 115.700 -0.047 0.000 2.338 363 S HA -0.055 4.413 4.470 -0.003 0.000 0.218 363 S C 1.844 176.549 174.600 0.176 0.000 1.032 363 S CA 1.650 59.894 58.200 0.074 0.000 0.999 363 S CB -0.301 62.987 63.200 0.147 0.000 0.905 363 S HN 0.539 nan 8.310 nan 0.000 0.439 364 I N 1.706 122.394 120.570 0.197 0.000 2.286 364 I HA -0.200 3.969 4.170 -0.003 0.000 0.248 364 I C 2.438 178.631 176.117 0.126 0.000 1.115 364 I CA 1.283 62.684 61.300 0.169 0.000 1.392 364 I CB -0.465 37.628 38.000 0.155 0.000 1.065 364 I HN 0.359 nan 8.210 nan 0.000 0.418 365 E N 0.358 120.615 120.200 0.095 0.000 2.072 365 E HA -0.133 4.215 4.350 -0.003 0.000 0.190 365 E C 2.125 178.798 176.600 0.122 0.000 0.982 365 E CA 1.533 57.984 56.400 0.085 0.000 0.803 365 E CB -0.157 29.572 29.700 0.048 0.000 0.755 365 E HN 0.372 nan 8.360 nan 0.000 0.453 366 T N 1.477 116.105 114.554 0.124 0.000 2.737 366 T HA -0.168 4.181 4.350 -0.003 0.000 0.269 366 T C 1.883 176.768 174.700 0.309 0.000 1.040 366 T CA 1.023 63.240 62.100 0.195 0.000 1.142 366 T CB -0.133 68.786 68.868 0.085 0.000 0.861 366 T HN 0.123 nan 8.240 nan 0.000 0.456 367 I N 0.385 121.109 120.570 0.256 0.000 2.400 367 I HA -0.021 4.148 4.170 -0.003 0.000 0.248 367 I C 2.199 178.402 176.117 0.142 0.000 1.109 367 I CA 1.003 62.444 61.300 0.235 0.000 1.425 367 I CB -0.228 37.897 38.000 0.208 0.000 1.094 367 I HN 0.214 nan 8.210 nan 0.000 0.425 368 E N 0.943 121.213 120.200 0.117 0.000 2.533 368 E HA -0.050 4.299 4.350 -0.003 0.000 0.201 368 E C 1.418 178.054 176.600 0.061 0.000 1.097 368 E CA 0.432 56.878 56.400 0.076 0.000 0.887 368 E CB 0.085 29.827 29.700 0.070 0.000 0.855 368 E HN 0.455 nan 8.360 nan 0.000 0.540 369 A N -0.519 122.350 122.820 0.082 0.000 2.431 369 A HA 0.432 4.750 4.320 -0.003 0.000 0.239 369 A C 1.535 179.045 177.584 -0.123 0.000 1.230 369 A CA 0.485 52.550 52.037 0.047 0.000 0.928 369 A CB 0.524 19.626 19.000 0.169 0.000 1.006 369 A HN 0.283 nan 8.150 nan 0.000 0.520 370 G N -1.473 107.255 108.800 -0.120 0.000 2.211 370 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.201 370 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.201 370 G C -0.088 174.625 174.900 -0.312 0.000 0.997 370 G CA -0.182 44.760 45.100 -0.264 0.000 0.652 370 G HN 0.329 nan 8.290 nan 0.000 0.500 371 F N 2.146 122.178 119.950 0.137 0.000 2.411 371 F HA 0.803 5.328 4.527 -0.003 0.000 0.355 371 F C 0.904 176.873 175.800 0.282 0.000 1.117 371 F CA -0.129 57.997 58.000 0.209 0.000 1.139 371 F CB 1.157 40.293 39.000 0.226 0.000 1.120 371 F HN 0.328 nan 8.300 nan 0.000 0.493 372 M N 0.409 120.205 119.600 0.326 0.000 3.419 372 M HA 0.603 5.082 4.480 -0.003 0.000 0.287 372 M C -1.232 174.974 176.300 -0.157 0.000 1.333 372 M CA -0.959 54.343 55.300 0.004 0.000 0.843 372 M CB 2.128 34.742 32.600 0.023 0.000 1.686 372 M HN 0.365 nan 8.290 nan 0.000 0.491 373 T N -2.177 112.172 114.554 -0.343 0.000 2.936 373 T HA 0.392 4.740 4.350 -0.003 0.000 0.282 373 T C 0.676 175.253 174.700 -0.204 0.000 1.003 373 T CA -0.643 61.310 62.100 -0.245 0.000 1.005 373 T CB 2.229 70.885 68.868 -0.354 0.000 1.097 373 T HN 0.921 nan 8.240 nan 0.000 0.532 374 K N 0.681 120.797 120.400 -0.473 0.000 2.089 374 K HA -0.255 4.064 4.320 -0.003 0.000 0.210 374 K C 1.828 178.240 176.600 -0.313 0.000 1.048 374 K CA 2.398 58.222 56.287 -0.773 0.000 0.926 374 K CB -0.455 31.373 32.500 -1.121 0.000 0.714 374 K HN 0.817 nan 8.250 nan 0.000 0.448 375 D N 0.636 120.908 120.400 -0.214 0.000 2.144 375 D HA -0.218 4.421 4.640 -0.003 0.000 0.199 375 D C 2.097 178.343 176.300 -0.090 0.000 0.984 375 D CA 1.192 55.119 54.000 -0.122 0.000 0.834 375 D CB -0.455 40.287 40.800 -0.096 0.000 0.955 375 D HN 0.355 nan 8.370 nan 0.000 0.465 376 L N 0.510 121.676 121.223 -0.095 0.000 2.072 376 L HA 0.012 4.350 4.340 -0.003 0.000 0.205 376 L C 2.940 179.796 176.870 -0.024 0.000 1.079 376 L CA 0.976 55.784 54.840 -0.053 0.000 0.752 376 L CB -0.445 41.580 42.059 -0.056 0.000 0.906 376 L HN 0.048 nan 8.230 nan 0.000 0.436 377 A N 0.195 123.006 122.820 -0.015 0.000 1.940 377 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 377 A C 2.487 180.081 177.584 0.017 0.000 1.176 377 A CA 1.766 53.822 52.037 0.032 0.000 0.631 377 A CB -0.685 18.386 19.000 0.118 0.000 0.814 377 A HN 0.411 nan 8.150 nan 0.000 0.446 378 A N -1.291 121.520 122.820 -0.015 0.000 2.019 378 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 378 A C 2.233 179.813 177.584 -0.007 0.000 1.164 378 A CA 1.567 53.596 52.037 -0.013 0.000 0.644 378 A CB -1.190 17.789 19.000 -0.036 0.000 0.805 378 A HN 0.596 nan 8.150 nan 0.000 0.449 379 C N -1.189 118.106 119.300 -0.009 0.000 2.425 379 C HA -0.062 4.396 4.460 -0.003 0.000 0.277 379 C C 2.502 177.492 174.990 0.001 0.000 1.280 379 C CA 1.094 60.109 59.018 -0.004 0.000 1.744 379 C CB -1.185 26.553 27.740 -0.003 0.000 1.989 379 C HN 0.623 nan 8.230 nan 0.000 0.491 380 I N 0.521 121.094 120.570 0.005 0.000 2.296 380 I HA -0.063 4.105 4.170 -0.003 0.000 0.242 380 I C 2.008 178.129 176.117 0.007 0.000 1.087 380 I CA 1.685 62.988 61.300 0.006 0.000 1.393 380 I CB -0.253 37.752 38.000 0.008 0.000 1.093 380 I HN 0.201 nan 8.210 nan 0.000 0.421 381 K N 0.576 120.983 120.400 0.012 0.000 2.399 381 K HA 0.430 4.749 4.320 -0.003 0.000 0.204 381 K C 0.330 176.937 176.600 0.013 0.000 1.023 381 K CA 0.257 56.553 56.287 0.014 0.000 1.127 381 K CB 0.392 32.905 32.500 0.022 0.000 0.856 381 K HN 0.306 nan 8.250 nan 0.000 0.514 382 G N 1.838 110.643 108.800 0.009 0.000 2.915 382 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.686 382 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.686 382 G C 0.334 175.240 174.900 0.010 0.000 1.414 382 G CA -0.461 44.643 45.100 0.006 0.000 1.053 382 G HN 0.177 nan 8.290 nan 0.000 0.598 383 L N 3.460 124.685 121.223 0.004 0.000 2.021 383 L HA -0.036 4.302 4.340 -0.003 0.000 0.215 383 L C 0.654 177.533 176.870 0.015 0.000 1.074 383 L CA 3.443 58.285 54.840 0.004 0.000 0.760 383 L CB -1.260 40.797 42.059 -0.003 0.000 0.889 383 L HN 0.565 nan 8.230 nan 0.000 0.433 384 P HA -0.095 nan 4.420 nan 0.000 0.214 384 P C 0.986 178.301 177.300 0.025 0.000 1.162 384 P CA 1.473 64.583 63.100 0.017 0.000 0.879 384 P CB -0.269 31.438 31.700 0.012 0.000 0.786 385 N N -0.413 118.301 118.700 0.023 0.000 2.585 385 N HA -0.043 4.695 4.740 -0.003 0.000 0.188 385 N C 0.087 175.620 175.510 0.039 0.000 1.102 385 N CA 0.461 53.526 53.050 0.025 0.000 0.920 385 N CB -0.559 37.938 38.487 0.018 0.000 0.963 385 N HN 0.075 nan 8.380 nan 0.000 0.447 386 V N 2.409 122.358 119.914 0.057 0.000 2.450 386 V HA -0.031 4.088 4.120 -0.003 0.000 0.281 386 V C 0.537 176.701 176.094 0.117 0.000 1.019 386 V CA 0.283 62.645 62.300 0.102 0.000 1.062 386 V CB 0.262 32.163 31.823 0.129 0.000 0.979 386 V HN 0.175 nan 8.190 nan 0.000 0.477 387 Q N 3.248 123.098 119.800 0.082 0.000 2.248 387 Q HA 0.419 4.757 4.340 -0.003 0.000 0.263 387 Q C 0.980 176.939 176.000 -0.069 0.000 1.007 387 Q CA -0.975 54.845 55.803 0.028 0.000 0.877 387 Q CB 1.499 30.233 28.738 -0.006 0.000 1.315 387 Q HN 0.501 nan 8.270 nan 0.000 0.454 388 R N 0.959 121.368 120.500 -0.152 0.000 2.139 388 R HA -0.162 4.177 4.340 -0.003 0.000 0.243 388 R C 1.755 177.767 176.300 -0.481 0.000 1.145 388 R CA 2.375 58.212 56.100 -0.438 0.000 0.976 388 R CB -0.563 29.601 30.300 -0.227 0.000 0.866 388 R HN 0.729 nan 8.270 nan 0.000 0.449 389 S N -0.735 114.829 115.700 -0.228 0.000 2.547 389 S HA -0.047 4.422 4.470 -0.003 0.000 0.235 389 S C 0.995 175.517 174.600 -0.130 0.000 0.980 389 S CA 0.983 59.093 58.200 -0.150 0.000 0.941 389 S CB -0.055 63.100 63.200 -0.076 0.000 0.763 389 S HN 0.290 nan 8.310 nan 0.000 0.532 390 D N 0.559 120.870 120.400 -0.148 0.000 2.249 390 D HA 0.168 4.806 4.640 -0.003 0.000 0.205 390 D C 0.438 176.772 176.300 0.057 0.000 0.962 390 D CA 0.687 54.675 54.000 -0.019 0.000 0.860 390 D CB 0.116 40.958 40.800 0.070 0.000 0.955 390 D HN 0.750 nan 8.370 nan 0.000 0.505 391 Y N -1.388 118.930 120.300 0.030 0.000 2.634 391 Y HA 0.628 5.176 4.550 -0.002 0.000 0.340 391 Y C -1.027 174.922 175.900 0.082 0.000 1.058 391 Y CA -1.468 56.655 58.100 0.038 0.000 1.081 391 Y CB 0.850 39.311 38.460 0.002 0.000 1.295 391 Y HN -0.367 nan 8.280 nan 0.000 0.487 392 L N 3.403 124.834 121.223 0.346 0.000 2.317 392 L HA 0.397 4.735 4.340 -0.003 0.000 0.281 392 L C 0.170 177.258 176.870 0.364 0.000 1.024 392 L CA -1.084 53.944 54.840 0.313 0.000 0.810 392 L CB 1.430 43.714 42.059 0.376 0.000 1.240 392 L HN 0.891 nan 8.230 nan 0.000 0.427 393 N N 0.629 119.530 118.700 0.336 0.000 2.267 393 N HA 0.044 4.782 4.740 -0.003 0.000 0.269 393 N C 0.594 176.271 175.510 0.277 0.000 1.287 393 N CA -0.130 53.105 53.050 0.308 0.000 0.916 393 N CB 0.010 38.676 38.487 0.297 0.000 1.052 393 N HN 0.493 nan 8.380 nan 0.000 0.496 394 T N -0.654 114.060 114.554 0.266 0.000 2.812 394 T HA 0.034 4.382 4.350 -0.003 0.000 0.264 394 T C 1.616 176.409 174.700 0.155 0.000 1.042 394 T CA 1.019 63.225 62.100 0.177 0.000 1.140 394 T CB -0.365 68.545 68.868 0.071 0.000 0.870 394 T HN 0.318 nan 8.240 nan 0.000 0.445 395 F N 2.261 122.328 119.950 0.196 0.000 2.037 395 F HA -0.020 4.505 4.527 -0.003 0.000 0.291 395 F C 2.523 178.403 175.800 0.134 0.000 1.137 395 F CA 1.060 59.153 58.000 0.153 0.000 1.178 395 F CB -0.570 38.508 39.000 0.130 0.000 0.995 395 F HN 0.108 nan 8.300 nan 0.000 0.472 396 E N 0.243 120.651 120.200 0.346 0.000 2.333 396 E HA -0.274 4.074 4.350 -0.003 0.000 0.200 396 E C 1.713 178.424 176.600 0.186 0.000 1.010 396 E CA 1.170 57.696 56.400 0.211 0.000 0.841 396 E CB -1.738 28.068 29.700 0.177 0.000 0.757 396 E HN 0.487 nan 8.360 nan 0.000 0.508 397 F N 0.842 120.854 119.950 0.103 0.000 2.234 397 F HA 0.063 4.588 4.527 -0.002 0.000 0.296 397 F C 1.976 177.793 175.800 0.028 0.000 1.089 397 F CA 1.017 59.060 58.000 0.071 0.000 1.343 397 F CB -0.041 39.020 39.000 0.102 0.000 1.040 397 F HN -0.114 nan 8.300 nan 0.000 0.498 398 M N 0.442 120.032 119.600 -0.016 0.000 2.159 398 M HA -0.194 4.284 4.480 -0.003 0.000 0.263 398 M C 1.672 177.883 176.300 -0.148 0.000 1.063 398 M CA 1.453 56.674 55.300 -0.132 0.000 1.110 398 M CB -1.262 31.311 32.600 -0.045 0.000 1.374 398 M HN 0.137 nan 8.290 nan 0.000 0.411 399 D N 0.198 120.563 120.400 -0.060 0.000 2.084 399 D HA -0.167 4.472 4.640 -0.003 0.000 0.194 399 D C 1.935 178.150 176.300 -0.142 0.000 0.990 399 D CA 1.256 55.221 54.000 -0.057 0.000 0.826 399 D CB -0.365 40.438 40.800 0.005 0.000 0.971 399 D HN 0.133 nan 8.370 nan 0.000 0.453 400 K N 0.867 121.145 120.400 -0.204 0.000 2.074 400 K HA -0.091 4.227 4.320 -0.003 0.000 0.209 400 K C 2.179 178.586 176.600 -0.321 0.000 1.048 400 K CA 0.875 56.977 56.287 -0.308 0.000 0.926 400 K CB -0.637 31.628 32.500 -0.390 0.000 0.713 400 K HN 0.137 nan 8.250 nan 0.000 0.444 401 L N -0.802 120.178 121.223 -0.406 0.000 2.046 401 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 401 L C 2.396 179.137 176.870 -0.215 0.000 1.077 401 L CA 1.491 56.122 54.840 -0.350 0.000 0.747 401 L CB -0.900 40.898 42.059 -0.434 0.000 0.896 401 L HN 0.464 nan 8.230 nan 0.000 0.432 402 G N -0.411 108.289 108.800 -0.165 0.000 2.446 402 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 402 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 402 G C 1.349 176.218 174.900 -0.051 0.000 1.168 402 G CA 0.675 45.731 45.100 -0.072 0.000 0.771 402 G HN 0.410 nan 8.290 nan 0.000 0.551 403 E N 0.773 120.923 120.200 -0.083 0.000 2.021 403 E HA -0.187 4.161 4.350 -0.003 0.000 0.200 403 E C 2.409 178.966 176.600 -0.072 0.000 1.015 403 E CA 1.329 57.687 56.400 -0.069 0.000 0.824 403 E CB -0.390 29.248 29.700 -0.102 0.000 0.762 403 E HN 0.553 nan 8.360 nan 0.000 0.454 404 N N 0.676 119.310 118.700 -0.110 0.000 2.192 404 N HA -0.185 4.554 4.740 -0.003 0.000 0.188 404 N C 1.934 177.381 175.510 -0.104 0.000 1.013 404 N CA 0.492 53.483 53.050 -0.097 0.000 0.863 404 N CB -0.122 38.300 38.487 -0.108 0.000 0.990 404 N HN 0.026 nan 8.380 nan 0.000 0.430 405 L N 2.086 123.231 121.223 -0.130 0.000 1.994 405 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 405 L C 2.215 178.991 176.870 -0.158 0.000 1.071 405 L CA 1.785 56.515 54.840 -0.184 0.000 0.745 405 L CB -0.693 41.244 42.059 -0.203 0.000 0.892 405 L HN -0.007 nan 8.230 nan 0.000 0.431 406 K N -0.517 119.857 120.400 -0.043 0.000 2.044 406 K HA -0.216 4.102 4.320 -0.003 0.000 0.210 406 K C 2.008 178.612 176.600 0.006 0.000 1.049 406 K CA 1.968 58.283 56.287 0.046 0.000 0.927 406 K CB -0.137 32.426 32.500 0.104 0.000 0.713 406 K HN 0.351 nan 8.250 nan 0.000 0.443 407 I N 1.444 122.005 120.570 -0.014 0.000 2.072 407 I HA -0.284 3.885 4.170 -0.003 0.000 0.235 407 I C 2.461 178.571 176.117 -0.012 0.000 1.058 407 I CA 1.523 62.818 61.300 -0.009 0.000 1.320 407 I CB -1.217 36.773 38.000 -0.017 0.000 1.047 407 I HN 0.227 nan 8.210 nan 0.000 0.397 408 K N 1.447 121.825 120.400 -0.037 0.000 2.077 408 K HA -0.202 4.116 4.320 -0.003 0.000 0.213 408 K C 2.115 178.718 176.600 0.004 0.000 1.051 408 K CA 1.683 57.952 56.287 -0.030 0.000 0.929 408 K CB -0.599 31.850 32.500 -0.085 0.000 0.715 408 K HN 0.274 nan 8.250 nan 0.000 0.451 409 L N -0.270 120.936 121.223 -0.028 0.000 2.017 409 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 409 L C 2.546 179.451 176.870 0.058 0.000 1.073 409 L CA 1.387 56.241 54.840 0.023 0.000 0.745 409 L CB -0.704 41.312 42.059 -0.072 0.000 0.894 409 L HN 0.400 nan 8.230 nan 0.000 0.432 410 A N -0.524 122.320 122.820 0.041 0.000 1.940 410 A HA -0.260 4.059 4.320 -0.003 0.000 0.219 410 A C 2.167 179.773 177.584 0.036 0.000 1.176 410 A CA 1.599 53.662 52.037 0.043 0.000 0.631 410 A CB -0.469 18.555 19.000 0.039 0.000 0.814 410 A HN 0.523 nan 8.150 nan 0.000 0.446 411 Q N -0.698 119.124 119.800 0.037 0.000 2.124 411 Q HA -0.086 4.253 4.340 -0.003 0.000 0.202 411 Q C 2.319 178.344 176.000 0.042 0.000 0.977 411 Q CA 1.295 57.119 55.803 0.036 0.000 0.850 411 Q CB -0.380 28.380 28.738 0.037 0.000 0.901 411 Q HN 0.690 nan 8.270 nan 0.000 0.429 412 A N 1.108 123.969 122.820 0.069 0.000 2.067 412 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 412 A C 1.970 179.532 177.584 -0.037 0.000 1.158 412 A CA 1.214 53.279 52.037 0.046 0.000 0.661 412 A CB -0.219 18.879 19.000 0.164 0.000 0.801 412 A HN 0.043 nan 8.150 nan 0.000 0.452 413 K N -0.619 119.778 120.400 -0.006 0.000 2.281 413 K HA -0.039 4.279 4.320 -0.003 0.000 0.203 413 K C 0.415 176.997 176.600 -0.029 0.000 1.046 413 K CA 0.438 56.714 56.287 -0.019 0.000 0.938 413 K CB -0.696 31.809 32.500 0.007 0.000 0.737 413 K HN 0.373 nan 8.250 nan 0.000 0.458 414 L N 0.000 121.211 121.223 -0.020 0.000 2.949 414 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 414 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 414 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502