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 3fm3_1_A DATA FIRST_RESID 3 DATA SEQUENCE CILLNQAEEL PIEFLPKDGV YGKGKLFDSR NMEIENFTES DILQDARRAA DATA SEQUENCE EAHRRARYRV QSIVRPGITL LEIVRSIEDS TRTLLKGERN NGIGFPAGMS DATA SEQUENCE MNSCAAHYTV NPGEQDIVLK EDDVLKIDFG THSDGRIMDS AFTVAFKENL DATA SEQUENCE EPLLVAAREG TETGIKSLGV DVRVCDIGRD INEVISSYEV EIGGRMWPIR DATA SEQUENCE PISDLHGHSI SQFRIHGGIS IPAVNNRDTT RIKGDSFYAV ETFATTGKGS DATA SEQUENCE IDDRPPCSHF VLNTYKSRKL FNKDLIKVYE FVKDSLGTLP FSPRHLDYYG DATA SEQUENCE LVKGGSLKSV NLLTMMGLLT PYPPLNDIDG CKVAQFEHTV YLSEHGKEVL DATA SEQUENCE TRGDDY 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 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.034 174.990 0.073 0.000 1.270 3 C CA 0.000 59.108 59.018 0.151 0.000 1.963 3 C CB 0.000 27.829 27.740 0.148 0.000 2.134 4 I N 3.727 124.309 120.570 0.021 0.000 2.677 4 I HA 0.734 4.906 4.170 0.003 0.000 0.305 4 I C 1.155 177.299 176.117 0.044 0.000 0.988 4 I CA -0.351 60.971 61.300 0.036 0.000 1.260 4 I CB 1.151 39.168 38.000 0.029 0.000 1.410 4 I HN 0.844 nan 8.210 nan 0.000 0.523 5 L N 2.947 124.197 121.223 0.045 0.000 3.417 5 L HA -0.277 4.065 4.340 0.003 0.000 0.368 5 L C -0.137 176.764 176.870 0.052 0.000 0.810 5 L CA 1.922 56.788 54.840 0.042 0.000 3.108 5 L CB -1.160 40.928 42.059 0.049 0.000 0.687 5 L HN 0.675 nan 8.230 nan 0.000 0.756 6 L N 2.339 123.613 121.223 0.085 0.000 2.455 6 L HA 0.132 4.474 4.340 0.003 0.000 0.272 6 L C 0.669 177.569 176.870 0.050 0.000 1.174 6 L CA -0.093 54.804 54.840 0.095 0.000 0.869 6 L CB -0.004 42.112 42.059 0.095 0.000 1.130 6 L HN 0.295 nan 8.230 nan 0.000 0.474 7 N N 2.189 120.913 118.700 0.040 0.000 2.479 7 N HA 0.075 4.817 4.740 0.003 0.000 0.257 7 N C 0.249 175.737 175.510 -0.037 0.000 1.232 7 N CA -0.033 53.018 53.050 0.001 0.000 0.920 7 N CB 0.559 39.041 38.487 -0.007 0.000 1.105 7 N HN 0.677 nan 8.380 nan 0.000 0.444 8 Q N 0.218 119.991 119.800 -0.046 0.000 2.289 8 Q HA 0.510 4.852 4.340 0.003 0.000 0.273 8 Q C -0.226 175.680 176.000 -0.156 0.000 1.029 8 Q CA -0.523 55.234 55.803 -0.077 0.000 0.896 8 Q CB 0.202 nan 28.738 nan 0.000 1.182 8 Q HN 0.757 nan 8.270 nan 0.000 0.385 9 A N 2.081 124.739 122.820 -0.271 0.000 2.331 9 A HA 0.752 5.074 4.320 0.003 0.000 0.320 9 A C 0.260 177.635 177.584 -0.347 0.000 1.138 9 A CA 0.069 51.809 52.037 -0.495 0.000 0.790 9 A CB 0.694 18.960 19.000 -1.223 0.000 1.206 9 A HN 1.320 nan 8.150 nan 0.000 0.470 10 E N 1.965 122.039 120.200 -0.210 0.000 2.316 10 E HA 0.345 4.697 4.350 0.003 0.000 0.275 10 E C -0.162 176.456 176.600 0.029 0.000 1.029 10 E CA -0.318 56.043 56.400 -0.064 0.000 0.871 10 E CB 0.105 29.795 29.700 -0.017 0.000 1.022 10 E HN 0.753 nan 8.360 nan 0.000 0.418 11 E N 0.837 121.082 120.200 0.074 0.000 2.376 11 E HA 0.261 4.612 4.350 0.003 0.000 0.266 11 E C -0.251 176.438 176.600 0.149 0.000 1.009 11 E CA 0.017 56.512 56.400 0.158 0.000 0.902 11 E CB 0.579 30.342 29.700 0.105 0.000 0.972 11 E HN 0.506 nan 8.360 nan 0.000 0.439 12 L N 4.691 126.021 121.223 0.179 0.000 2.344 12 L HA 0.387 4.729 4.340 0.003 0.000 0.272 12 L C -2.065 174.846 176.870 0.068 0.000 1.035 12 L CA -2.357 52.548 54.840 0.108 0.000 0.807 12 L CB 0.719 42.836 42.059 0.096 0.000 1.237 12 L HN 0.324 nan 8.230 nan 0.000 0.442 13 P HA -0.007 nan 4.420 nan 0.000 0.264 13 P C -0.799 176.521 177.300 0.033 0.000 1.183 13 P CA 0.121 63.246 63.100 0.041 0.000 0.763 13 P CB 0.221 31.945 31.700 0.039 0.000 0.807 14 I N 4.027 124.616 120.570 0.032 0.000 2.276 14 I HA 0.199 4.371 4.170 0.003 0.000 0.290 14 I C 0.960 177.101 176.117 0.040 0.000 1.109 14 I CA -0.009 61.306 61.300 0.025 0.000 1.229 14 I CB -0.724 37.286 38.000 0.017 0.000 1.452 14 I HN 0.536 nan 8.210 nan 0.000 0.497 15 E N 4.678 124.908 120.200 0.050 0.000 2.449 15 E HA 0.400 4.752 4.350 0.003 0.000 0.278 15 E C -1.094 175.579 176.600 0.122 0.000 0.992 15 E CA -0.905 55.549 56.400 0.090 0.000 0.807 15 E CB 1.744 31.493 29.700 0.081 0.000 1.350 15 E HN 0.054 nan 8.360 nan 0.000 0.462 16 F N 1.680 121.637 119.950 0.013 0.000 2.572 16 F HA 0.223 4.752 4.527 0.003 0.000 0.370 16 F C -0.598 175.227 175.800 0.041 0.000 1.103 16 F CA -0.161 57.848 58.000 0.015 0.000 1.286 16 F CB 0.433 39.442 39.000 0.015 0.000 1.105 16 F HN 0.318 nan 8.300 nan 0.000 0.583 17 L N 8.529 129.298 121.223 -0.757 0.000 2.264 17 L HA 0.354 4.695 4.340 0.003 0.000 0.287 17 L C -2.281 174.120 176.870 -0.780 0.000 1.039 17 L CA -2.142 52.400 54.840 -0.497 0.000 0.829 17 L CB 0.808 42.676 42.059 -0.319 0.000 1.211 17 L HN 0.474 nan 8.230 nan 0.000 0.427 18 P HA -0.008 nan 4.420 nan 0.000 0.264 18 P C 0.412 177.704 177.300 -0.013 0.000 1.183 18 P CA 0.137 63.168 63.100 -0.114 0.000 0.763 18 P CB 0.737 32.465 31.700 0.046 0.000 0.807 19 K N 1.959 122.382 120.400 0.038 0.000 2.074 19 K HA -0.165 4.157 4.320 0.003 0.000 0.209 19 K C 1.030 177.689 176.600 0.099 0.000 1.048 19 K CA 2.152 58.478 56.287 0.064 0.000 0.926 19 K CB -0.477 32.078 32.500 0.093 0.000 0.713 19 K HN 0.646 nan 8.250 nan 0.000 0.444 20 D N 1.017 121.465 120.400 0.079 0.000 2.973 20 D HA 0.348 4.990 4.640 0.003 0.000 0.263 20 D C 0.032 176.329 176.300 -0.005 0.000 1.266 20 D CA -0.182 53.846 54.000 0.046 0.000 0.975 20 D CB 0.374 41.195 40.800 0.034 0.000 1.032 20 D HN 0.322 nan 8.370 nan 0.000 0.510 21 G N -0.702 108.076 108.800 -0.037 0.000 2.537 21 G HA2 0.542 4.503 3.960 0.003 0.000 0.323 21 G HA3 0.542 4.503 3.960 0.003 0.000 0.323 21 G C -0.375 174.231 174.900 -0.491 0.000 1.207 21 G CA -0.449 44.460 45.100 -0.318 0.000 0.976 21 G HN 0.457 nan 8.290 nan 0.000 0.487 22 V N 1.061 120.645 119.914 -0.550 0.000 2.364 22 V HA 0.324 4.446 4.120 0.003 0.000 0.272 22 V C -0.971 174.760 176.094 -0.605 0.000 1.036 22 V CA -0.421 61.639 62.300 -0.400 0.000 0.880 22 V CB -0.082 31.613 31.823 -0.214 0.000 0.991 22 V HN 0.519 nan 8.190 nan 0.000 0.460 23 Y N 2.009 122.282 120.300 -0.045 0.000 2.446 23 Y HA 0.643 5.195 4.550 0.004 0.000 0.338 23 Y C 1.043 176.918 175.900 -0.042 0.000 1.055 23 Y CA -0.723 57.347 58.100 -0.050 0.000 1.101 23 Y CB 1.422 39.844 38.460 -0.063 0.000 1.221 23 Y HN 0.706 nan 8.280 nan 0.000 0.460 24 G N 2.750 111.620 108.800 0.117 0.000 2.305 24 G HA2 0.114 4.076 3.960 0.003 0.000 0.243 24 G HA3 0.114 4.076 3.960 0.003 0.000 0.243 24 G C -0.470 174.452 174.900 0.036 0.000 1.288 24 G CA -0.623 44.505 45.100 0.047 0.000 0.901 24 G HN 0.559 nan 8.290 nan 0.000 0.516 25 K N 1.685 122.089 120.400 0.007 0.000 2.237 25 K HA 0.363 4.685 4.320 0.003 0.000 0.270 25 K C 1.066 177.656 176.600 -0.017 0.000 1.015 25 K CA -0.078 56.205 56.287 -0.007 0.000 0.949 25 K CB 1.070 33.550 32.500 -0.032 0.000 0.976 25 K HN 0.512 nan 8.250 nan 0.000 0.472 26 G N 1.755 110.550 108.800 -0.008 0.000 2.634 26 G HA2 0.061 4.023 3.960 0.003 0.000 0.255 26 G HA3 0.061 4.023 3.960 0.003 0.000 0.255 26 G C -0.477 174.402 174.900 -0.035 0.000 1.205 26 G CA -0.625 44.469 45.100 -0.010 0.000 0.884 26 G HN 0.458 nan 8.290 nan 0.000 0.549 27 K N -0.705 119.675 120.400 -0.034 0.000 2.414 27 K HA 0.161 4.483 4.320 0.003 0.000 0.272 27 K C -0.663 175.831 176.600 -0.177 0.000 0.993 27 K CA -0.245 55.948 56.287 -0.157 0.000 0.964 27 K CB 0.982 33.381 32.500 -0.168 0.000 0.925 27 K HN 0.161 nan 8.250 nan 0.000 0.487 28 L N 3.527 124.532 121.223 -0.363 0.000 2.317 28 L HA 0.466 4.808 4.340 0.003 0.000 0.281 28 L C -1.390 175.192 176.870 -0.480 0.000 1.024 28 L CA -0.137 54.555 54.840 -0.247 0.000 0.810 28 L CB 0.698 42.656 42.059 -0.168 0.000 1.240 28 L HN 0.402 nan 8.230 nan 0.000 0.427 29 F N 2.436 122.370 119.950 -0.027 0.000 2.540 29 F HA 0.396 4.925 4.527 0.003 0.000 0.317 29 F C 0.208 175.996 175.800 -0.021 0.000 1.104 29 F CA -0.943 57.040 58.000 -0.027 0.000 0.913 29 F CB 1.426 40.410 39.000 -0.028 0.000 1.170 29 F HN 0.616 nan 8.300 nan 0.000 0.450 30 D N -0.086 120.394 120.400 0.134 0.000 2.325 30 D HA 0.048 4.690 4.640 0.003 0.000 0.262 30 D C 1.284 177.627 176.300 0.072 0.000 1.263 30 D CA 0.071 54.116 54.000 0.075 0.000 1.020 30 D CB -0.137 40.688 40.800 0.042 0.000 1.117 30 D HN 0.393 nan 8.370 nan 0.000 0.545 31 S N -1.699 114.021 115.700 0.033 0.000 2.481 31 S HA -0.143 4.329 4.470 0.003 0.000 0.231 31 S C 1.242 175.847 174.600 0.009 0.000 0.996 31 S CA 0.432 58.638 58.200 0.011 0.000 0.942 31 S CB -0.602 62.595 63.200 -0.005 0.000 0.768 31 S HN 0.654 nan 8.310 nan 0.000 0.520 32 R N 0.500 121.015 120.500 0.026 0.000 2.613 32 R HA 0.409 4.751 4.340 0.003 0.000 0.361 32 R C -0.255 176.069 176.300 0.040 0.000 1.072 32 R CA -0.386 55.726 56.100 0.020 0.000 1.089 32 R CB -0.497 29.812 30.300 0.015 0.000 1.343 32 R HN 0.068 nan 8.270 nan 0.000 0.571 33 N N 0.758 119.502 118.700 0.074 0.000 2.776 33 N HA -0.151 4.591 4.740 0.003 0.000 0.250 33 N C -0.842 174.831 175.510 0.272 0.000 1.112 33 N CA 1.212 54.329 53.050 0.113 0.000 0.733 33 N CB -1.028 37.426 38.487 -0.055 0.000 1.097 33 N HN 0.475 nan 8.380 nan 0.000 0.558 34 M N 0.802 120.534 119.600 0.220 0.000 2.209 34 M HA 0.179 4.661 4.480 0.003 0.000 0.355 34 M C 0.795 177.155 176.300 0.100 0.000 1.171 34 M CA -0.130 55.269 55.300 0.166 0.000 1.069 34 M CB 1.666 34.306 32.600 0.067 0.000 1.622 34 M HN -0.007 nan 8.290 nan 0.000 0.459 35 E N 4.219 124.386 120.200 -0.054 0.000 2.360 35 E HA 0.338 4.689 4.350 0.003 0.000 0.269 35 E C -1.160 175.283 176.600 -0.261 0.000 1.022 35 E CA -0.188 55.947 56.400 -0.442 0.000 0.887 35 E CB 0.728 30.111 29.700 -0.528 0.000 0.990 35 E HN 0.607 nan 8.360 nan 0.000 0.426 36 I N -0.922 119.470 120.570 -0.296 0.000 3.108 36 I HA 0.556 4.728 4.170 0.003 0.000 0.312 36 I C 0.064 176.003 176.117 -0.296 0.000 1.095 36 I CA -1.233 59.939 61.300 -0.214 0.000 1.000 36 I CB 1.313 39.233 38.000 -0.134 0.000 1.229 36 I HN 0.434 nan 8.210 nan 0.000 0.454 37 E N 2.365 122.365 120.200 -0.333 0.000 2.414 37 E HA 0.083 4.435 4.350 0.003 0.000 0.263 37 E C -0.667 175.475 176.600 -0.765 0.000 1.000 37 E CA -0.273 55.776 56.400 -0.585 0.000 0.914 37 E CB 0.195 29.444 29.700 -0.751 0.000 0.948 37 E HN 0.621 nan 8.360 nan 0.000 0.444 38 N N 1.962 120.252 118.700 -0.683 0.000 2.500 38 N HA 0.278 5.019 4.740 0.003 0.000 0.236 38 N C -0.983 174.258 175.510 -0.449 0.000 1.022 38 N CA -0.620 52.151 53.050 -0.464 0.000 0.935 38 N CB -0.132 38.203 38.487 -0.253 0.000 1.147 38 N HN 0.546 nan 8.380 nan 0.000 0.512 39 F N -0.025 119.868 119.950 -0.095 0.000 2.661 39 F HA 0.098 4.627 4.527 0.003 0.000 0.306 39 F C 1.205 176.916 175.800 -0.147 0.000 1.094 39 F CA -0.656 57.282 58.000 -0.103 0.000 1.254 39 F CB 0.413 39.360 39.000 -0.088 0.000 1.040 39 F HN 0.235 nan 8.300 nan 0.000 0.562 40 T N -0.528 113.993 114.554 -0.056 0.000 2.888 40 T HA 0.288 4.640 4.350 0.003 0.000 0.301 40 T C -0.232 174.431 174.700 -0.062 0.000 1.001 40 T CA -0.271 61.750 62.100 -0.132 0.000 1.147 40 T CB 1.261 70.044 68.868 -0.141 0.000 0.931 40 T HN 0.024 nan 8.240 nan 0.000 0.541 41 E N 1.529 121.693 120.200 -0.060 0.000 2.356 41 E HA 0.643 4.995 4.350 0.003 0.000 0.275 41 E C -0.810 175.770 176.600 -0.032 0.000 0.904 41 E CA -0.765 55.614 56.400 -0.034 0.000 0.757 41 E CB 2.457 32.148 29.700 -0.015 0.000 1.232 41 E HN 0.955 nan 8.360 nan 0.000 0.442 42 S N 0.344 116.027 115.700 -0.028 0.000 2.645 42 S HA 0.208 4.679 4.470 0.003 0.000 0.268 42 S C -0.340 174.254 174.600 -0.010 0.000 1.110 42 S CA -0.662 57.528 58.200 -0.016 0.000 0.823 42 S CB 0.747 63.935 63.200 -0.021 0.000 1.091 42 S HN 0.214 nan 8.310 nan 0.000 0.466 43 D N 0.768 121.169 120.400 0.002 0.000 2.178 43 D HA 0.087 4.729 4.640 0.003 0.000 0.202 43 D C 1.689 177.990 176.300 0.002 0.000 0.974 43 D CA 1.231 55.236 54.000 0.008 0.000 0.841 43 D CB -0.301 40.509 40.800 0.017 0.000 0.953 43 D HN 0.554 nan 8.370 nan 0.000 0.478 44 I N 0.192 120.763 120.570 0.001 0.000 2.202 44 I HA -0.197 3.975 4.170 0.003 0.000 0.242 44 I C 2.240 178.357 176.117 -0.000 0.000 1.091 44 I CA 0.679 61.987 61.300 0.013 0.000 1.368 44 I CB -0.079 37.951 38.000 0.050 0.000 1.058 44 I HN -0.040 nan 8.210 nan 0.000 0.410 45 L N 0.240 121.431 121.223 -0.053 0.000 2.201 45 L HA -0.201 4.141 4.340 0.003 0.000 0.212 45 L C 2.578 179.434 176.870 -0.025 0.000 1.105 45 L CA 0.864 55.660 54.840 -0.073 0.000 0.775 45 L CB -0.364 41.600 42.059 -0.159 0.000 0.913 45 L HN 0.297 nan 8.230 nan 0.000 0.440 46 Q N 0.284 120.079 119.800 -0.009 0.000 2.046 46 Q HA -0.205 4.136 4.340 0.003 0.000 0.200 46 Q C 1.729 177.723 176.000 -0.009 0.000 0.975 46 Q CA 1.789 57.608 55.803 0.027 0.000 0.836 46 Q CB -0.062 28.699 28.738 0.039 0.000 0.896 46 Q HN 0.363 nan 8.270 nan 0.000 0.428 47 D N 0.206 120.581 120.400 -0.041 0.000 2.087 47 D HA -0.199 4.443 4.640 0.003 0.000 0.192 47 D C 1.768 177.982 176.300 -0.144 0.000 0.993 47 D CA 1.707 55.649 54.000 -0.096 0.000 0.828 47 D CB -0.505 40.240 40.800 -0.090 0.000 0.968 47 D HN 0.423 nan 8.370 nan 0.000 0.448 48 A N 1.352 124.096 122.820 -0.127 0.000 1.896 48 A HA -0.278 4.043 4.320 0.003 0.000 0.220 48 A C 2.214 179.722 177.584 -0.127 0.000 1.206 48 A CA 2.087 54.029 52.037 -0.158 0.000 0.647 48 A CB -0.711 18.272 19.000 -0.028 0.000 0.828 48 A HN 0.187 nan 8.150 nan 0.000 0.455 49 R N -1.488 118.963 120.500 -0.082 0.000 2.148 49 R HA -0.018 4.324 4.340 0.003 0.000 0.223 49 R C 2.497 178.660 176.300 -0.228 0.000 1.088 49 R CA 1.167 57.224 56.100 -0.071 0.000 0.985 49 R CB -0.219 30.102 30.300 0.035 0.000 0.880 49 R HN 0.638 nan 8.270 nan 0.000 0.451 50 R N 0.703 120.958 120.500 -0.409 0.000 2.057 50 R HA -0.049 4.293 4.340 0.003 0.000 0.229 50 R C 2.137 178.126 176.300 -0.519 0.000 1.136 50 R CA 1.412 56.989 56.100 -0.873 0.000 0.952 50 R CB -0.245 29.606 30.300 -0.747 0.000 0.848 50 R HN 0.188 nan 8.270 nan 0.000 0.430 51 A N 0.897 123.524 122.820 -0.322 0.000 1.948 51 A HA -0.165 4.157 4.320 0.003 0.000 0.220 51 A C 2.343 179.839 177.584 -0.146 0.000 1.177 51 A CA 1.916 53.826 52.037 -0.212 0.000 0.636 51 A CB -0.786 18.113 19.000 -0.168 0.000 0.815 51 A HN 0.577 nan 8.150 nan 0.000 0.449 52 A N -0.493 122.234 122.820 -0.154 0.000 1.898 52 A HA -0.086 4.236 4.320 0.003 0.000 0.216 52 A C 1.952 179.482 177.584 -0.090 0.000 1.181 52 A CA 1.996 53.972 52.037 -0.102 0.000 0.620 52 A CB -0.459 18.483 19.000 -0.097 0.000 0.819 52 A HN 0.533 nan 8.150 nan 0.000 0.442 53 E N 0.536 120.645 120.200 -0.153 0.000 2.118 53 E HA -0.109 4.243 4.350 0.003 0.000 0.195 53 E C 1.907 178.422 176.600 -0.143 0.000 0.992 53 E CA 1.659 57.974 56.400 -0.140 0.000 0.804 53 E CB -0.436 29.178 29.700 -0.144 0.000 0.741 53 E HN 0.476 nan 8.360 nan 0.000 0.458 54 A N 0.099 122.829 122.820 -0.150 0.000 1.930 54 A HA -0.188 4.134 4.320 0.003 0.000 0.217 54 A C 2.275 179.851 177.584 -0.013 0.000 1.175 54 A CA 1.573 53.549 52.037 -0.102 0.000 0.627 54 A CB -0.888 18.038 19.000 -0.123 0.000 0.815 54 A HN 0.485 nan 8.150 nan 0.000 0.443 55 H N 0.088 119.123 119.070 -0.059 0.000 2.321 55 H HA -0.048 4.509 4.556 0.003 0.000 0.300 55 H C 2.304 177.635 175.328 0.005 0.000 1.087 55 H CA 1.840 57.897 56.048 0.016 0.000 1.319 55 H CB -0.069 29.610 29.762 -0.139 0.000 1.379 55 H HN 0.443 nan 8.280 nan 0.000 0.501 56 R N 0.136 120.627 120.500 -0.015 0.000 2.083 56 R HA -0.109 4.233 4.340 0.003 0.000 0.237 56 R C 2.730 178.634 176.300 -0.659 0.000 1.137 56 R CA 1.441 57.320 56.100 -0.369 0.000 0.951 56 R CB -0.083 29.939 30.300 -0.464 0.000 0.851 56 R HN 0.356 nan 8.270 nan 0.000 0.434 57 R N -0.037 120.229 120.500 -0.391 0.000 2.092 57 R HA -0.028 4.314 4.340 0.003 0.000 0.231 57 R C 2.331 178.568 176.300 -0.105 0.000 1.119 57 R CA 1.142 57.080 56.100 -0.270 0.000 0.970 57 R CB -0.303 29.917 30.300 -0.133 0.000 0.864 57 R HN 0.205 nan 8.270 nan 0.000 0.440 58 A N 2.261 125.044 122.820 -0.062 0.000 1.877 58 A HA -0.210 4.112 4.320 0.003 0.000 0.216 58 A C 2.149 179.740 177.584 0.012 0.000 1.186 58 A CA 1.644 53.651 52.037 -0.049 0.000 0.620 58 A CB -0.476 18.463 19.000 -0.102 0.000 0.822 58 A HN 0.377 nan 8.150 nan 0.000 0.443 59 R N -2.371 118.212 120.500 0.139 0.000 2.193 59 R HA -0.054 4.288 4.340 0.003 0.000 0.213 59 R C 1.517 177.992 176.300 0.293 0.000 1.055 59 R CA 1.154 57.425 56.100 0.286 0.000 0.995 59 R CB -0.482 30.114 30.300 0.492 0.000 0.893 59 R HN 0.445 nan 8.270 nan 0.000 0.459 60 Y N 1.819 122.156 120.300 0.062 0.000 2.200 60 Y HA -0.042 4.510 4.550 0.003 0.000 0.290 60 Y C 2.612 178.535 175.900 0.038 0.000 1.137 60 Y CA 0.967 59.087 58.100 0.033 0.000 1.163 60 Y CB -0.748 37.729 38.460 0.028 0.000 0.988 60 Y HN 0.088 nan 8.280 nan 0.000 0.518 61 R N 0.304 120.920 120.500 0.194 0.000 2.070 61 R HA -0.117 4.225 4.340 0.003 0.000 0.233 61 R C 2.176 178.536 176.300 0.101 0.000 1.137 61 R CA 1.641 57.808 56.100 0.112 0.000 0.945 61 R CB -0.930 29.407 30.300 0.061 0.000 0.845 61 R HN 0.079 nan 8.270 nan 0.000 0.430 62 V N 1.141 121.117 119.914 0.103 0.000 2.278 62 V HA -0.338 3.784 4.120 0.003 0.000 0.251 62 V C 2.272 178.462 176.094 0.159 0.000 1.062 62 V CA 2.389 64.759 62.300 0.117 0.000 1.038 62 V CB -0.563 31.351 31.823 0.151 0.000 0.646 62 V HN 0.509 nan 8.190 nan 0.000 0.447 63 Q N -0.119 119.788 119.800 0.178 0.000 2.291 63 Q HA -0.122 4.220 4.340 0.003 0.000 0.205 63 Q C 2.284 178.356 176.000 0.119 0.000 0.970 63 Q CA 1.517 57.414 55.803 0.157 0.000 0.876 63 Q CB -0.197 28.596 28.738 0.091 0.000 0.935 63 Q HN 0.820 nan 8.270 nan 0.000 0.455 64 S N 0.065 115.825 115.700 0.100 0.000 2.496 64 S HA -0.031 4.441 4.470 0.003 0.000 0.224 64 S C 1.779 176.424 174.600 0.076 0.000 0.996 64 S CA 0.457 58.703 58.200 0.076 0.000 0.927 64 S CB -0.242 62.996 63.200 0.064 0.000 0.774 64 S HN 0.557 nan 8.310 nan 0.000 0.524 65 I N -0.125 120.497 120.570 0.086 0.000 3.939 65 I HA 0.372 4.544 4.170 0.003 0.000 0.313 65 I C 0.472 176.644 176.117 0.091 0.000 1.274 65 I CA -0.494 60.850 61.300 0.073 0.000 1.301 65 I CB 0.226 38.260 38.000 0.056 0.000 1.105 65 I HN 0.149 nan 8.210 nan 0.000 0.427 66 V N 2.676 122.673 119.914 0.138 0.000 2.637 66 V HA 0.522 4.644 4.120 0.003 0.000 0.296 66 V C 0.007 176.227 176.094 0.210 0.000 1.046 66 V CA -0.240 62.175 62.300 0.191 0.000 1.066 66 V CB 0.378 32.354 31.823 0.255 0.000 0.968 66 V HN 0.793 nan 8.190 nan 0.000 0.483 67 R N 2.423 122.998 120.500 0.126 0.000 2.765 67 R HA 0.491 4.832 4.340 0.003 0.000 0.277 67 R C -3.445 172.657 176.300 -0.331 0.000 1.028 67 R CA -1.682 54.311 56.100 -0.178 0.000 0.860 67 R CB 0.675 30.906 30.300 -0.115 0.000 1.270 67 R HN 0.426 nan 8.270 nan 0.000 0.484 68 P HA 0.060 nan 4.420 nan 0.000 0.264 68 P C 0.619 177.819 177.300 -0.167 0.000 1.183 68 P CA 2.052 64.925 63.100 -0.378 0.000 0.763 68 P CB 0.644 32.105 31.700 -0.398 0.000 0.807 69 G N 2.896 111.647 108.800 -0.082 0.000 2.284 69 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 69 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 69 G C 0.294 175.185 174.900 -0.016 0.000 1.009 69 G CA -0.318 44.756 45.100 -0.044 0.000 0.625 69 G HN 0.592 nan 8.290 nan 0.000 0.501 70 I N 3.114 123.680 120.570 -0.007 0.000 2.813 70 I HA 0.394 4.566 4.170 0.003 0.000 0.287 70 I C 1.438 177.574 176.117 0.033 0.000 1.196 70 I CA 0.775 62.087 61.300 0.020 0.000 1.421 70 I CB 0.935 38.959 38.000 0.040 0.000 1.365 70 I HN 0.445 nan 8.210 nan 0.000 0.591 71 T N 4.848 119.421 114.554 0.032 0.000 2.922 71 T HA 0.304 4.656 4.350 0.003 0.000 0.285 71 T C 1.289 176.017 174.700 0.047 0.000 1.005 71 T CA -0.835 61.288 62.100 0.038 0.000 1.061 71 T CB 1.422 70.309 68.868 0.032 0.000 1.007 71 T HN 0.570 nan 8.240 nan 0.000 0.502 72 L N 1.247 122.506 121.223 0.059 0.000 2.079 72 L HA -0.045 4.297 4.340 0.003 0.000 0.210 72 L C 2.515 179.415 176.870 0.051 0.000 1.081 72 L CA 0.905 55.787 54.840 0.069 0.000 0.752 72 L CB -0.749 41.377 42.059 0.112 0.000 0.896 72 L HN 0.617 nan 8.230 nan 0.000 0.433 73 L N 0.300 121.549 121.223 0.044 0.000 2.042 73 L HA -0.229 4.113 4.340 0.003 0.000 0.210 73 L C 2.347 179.227 176.870 0.016 0.000 1.076 73 L CA 1.806 56.662 54.840 0.026 0.000 0.749 73 L CB -0.467 41.607 42.059 0.025 0.000 0.893 73 L HN 0.179 nan 8.230 nan 0.000 0.432 74 E N -0.577 119.635 120.200 0.020 0.000 2.118 74 E HA -0.236 4.116 4.350 0.003 0.000 0.195 74 E C 2.187 178.791 176.600 0.007 0.000 0.992 74 E CA 1.799 58.208 56.400 0.014 0.000 0.804 74 E CB -0.188 29.524 29.700 0.020 0.000 0.741 74 E HN 0.589 nan 8.360 nan 0.000 0.458 75 I N -0.062 120.516 120.570 0.012 0.000 2.286 75 I HA -0.227 3.945 4.170 0.003 0.000 0.245 75 I C 2.181 178.272 176.117 -0.044 0.000 1.104 75 I CA 0.619 61.918 61.300 -0.001 0.000 1.397 75 I CB -0.170 37.841 38.000 0.018 0.000 1.072 75 I HN 0.005 nan 8.210 nan 0.000 0.417 76 V N 0.915 120.809 119.914 -0.032 0.000 2.295 76 V HA -0.282 3.840 4.120 0.003 0.000 0.246 76 V C 2.627 178.683 176.094 -0.062 0.000 1.049 76 V CA 1.943 64.211 62.300 -0.053 0.000 1.024 76 V CB -0.841 30.969 31.823 -0.022 0.000 0.648 76 V HN 0.411 nan 8.190 nan 0.000 0.447 77 R N -0.010 120.470 120.500 -0.034 0.000 2.105 77 R HA -0.188 4.154 4.340 0.003 0.000 0.239 77 R C 2.619 178.890 176.300 -0.049 0.000 1.135 77 R CA 1.815 57.899 56.100 -0.027 0.000 0.967 77 R CB -0.361 29.935 30.300 -0.006 0.000 0.861 77 R HN 0.519 nan 8.270 nan 0.000 0.442 78 S N 0.271 115.937 115.700 -0.056 0.000 2.345 78 S HA -0.101 4.370 4.470 0.003 0.000 0.220 78 S C 1.978 176.504 174.600 -0.123 0.000 1.031 78 S CA 1.260 59.422 58.200 -0.065 0.000 0.996 78 S CB -0.191 62.983 63.200 -0.043 0.000 0.882 78 S HN 0.370 nan 8.310 nan 0.000 0.445 79 I N 1.474 121.924 120.570 -0.199 0.000 2.208 79 I HA -0.197 3.975 4.170 0.003 0.000 0.245 79 I C 2.589 178.539 176.117 -0.279 0.000 1.097 79 I CA 1.781 62.862 61.300 -0.366 0.000 1.363 79 I CB -0.374 37.239 38.000 -0.645 0.000 1.051 79 I HN 0.453 nan 8.210 nan 0.000 0.413 80 E N 0.375 120.463 120.200 -0.187 0.000 2.107 80 E HA -0.196 4.156 4.350 0.003 0.000 0.191 80 E C 1.693 178.211 176.600 -0.137 0.000 0.982 80 E CA 1.104 57.417 56.400 -0.146 0.000 0.809 80 E CB -0.097 29.548 29.700 -0.091 0.000 0.756 80 E HN 0.429 nan 8.360 nan 0.000 0.459 81 D N 0.467 120.807 120.400 -0.100 0.000 2.117 81 D HA -0.093 4.549 4.640 0.003 0.000 0.197 81 D C 2.068 178.330 176.300 -0.063 0.000 0.987 81 D CA 0.957 54.917 54.000 -0.067 0.000 0.829 81 D CB -0.221 40.559 40.800 -0.034 0.000 0.961 81 D HN -0.057 nan 8.370 nan 0.000 0.460 82 S N -0.293 115.362 115.700 -0.076 0.000 2.356 82 S HA -0.118 4.354 4.470 0.003 0.000 0.223 82 S C 2.092 176.652 174.600 -0.067 0.000 1.032 82 S CA 1.446 59.608 58.200 -0.064 0.000 1.005 82 S CB -0.397 62.754 63.200 -0.081 0.000 0.867 82 S HN 0.303 nan 8.310 nan 0.000 0.449 83 T N 2.114 116.609 114.554 -0.099 0.000 2.720 83 T HA -0.085 4.266 4.350 0.003 0.000 0.268 83 T C 1.864 176.519 174.700 -0.075 0.000 1.037 83 T CA 1.127 63.175 62.100 -0.086 0.000 1.144 83 T CB -0.189 68.621 68.868 -0.097 0.000 0.864 83 T HN 0.336 nan 8.240 nan 0.000 0.444 84 R N 0.353 120.798 120.500 -0.092 0.000 2.115 84 R HA -0.014 4.328 4.340 0.003 0.000 0.226 84 R C 2.696 178.995 176.300 -0.000 0.000 1.100 84 R CA 1.319 57.370 56.100 -0.081 0.000 0.980 84 R CB -0.453 29.751 30.300 -0.160 0.000 0.875 84 R HN 0.343 nan 8.270 nan 0.000 0.445 85 T N 1.635 116.196 114.554 0.012 0.000 2.701 85 T HA -0.062 4.290 4.350 0.003 0.000 0.263 85 T C 1.921 176.704 174.700 0.139 0.000 1.040 85 T CA 0.945 63.086 62.100 0.069 0.000 1.147 85 T CB -0.180 68.715 68.868 0.045 0.000 0.865 85 T HN 0.097 nan 8.240 nan 0.000 0.426 86 L N 0.160 121.416 121.223 0.055 0.000 2.042 86 L HA -0.022 4.320 4.340 0.003 0.000 0.210 86 L C 1.480 178.329 176.870 -0.036 0.000 1.076 86 L CA 1.286 56.125 54.840 -0.002 0.000 0.749 86 L CB -0.317 41.704 42.059 -0.063 0.000 0.893 86 L HN 0.238 nan 8.230 nan 0.000 0.432 87 L N -0.837 120.396 121.223 0.018 0.000 3.289 87 L HA 0.186 4.527 4.340 0.003 0.000 0.291 87 L C 0.419 177.381 176.870 0.153 0.000 1.279 87 L CA -0.362 54.479 54.840 0.001 0.000 1.025 87 L CB 0.281 42.260 42.059 -0.133 0.000 1.413 87 L HN 0.024 nan 8.230 nan 0.000 0.593 88 K N 1.397 121.969 120.400 0.286 0.000 2.511 88 K HA 0.049 4.371 4.320 0.003 0.000 0.277 88 K C 1.221 177.925 176.600 0.174 0.000 1.025 88 K CA 1.458 57.849 56.287 0.173 0.000 1.112 88 K CB 0.234 32.772 32.500 0.063 0.000 0.859 88 K HN 0.388 nan 8.250 nan 0.000 0.485 89 G N 2.664 111.523 108.800 0.099 0.000 2.232 89 G HA2 -0.190 3.772 3.960 0.003 0.000 0.226 89 G HA3 -0.190 3.772 3.960 0.003 0.000 0.226 89 G C -0.157 174.799 174.900 0.093 0.000 0.996 89 G CA -0.050 45.104 45.100 0.090 0.000 0.626 89 G HN 0.645 nan 8.290 nan 0.000 0.509 90 E N 0.953 121.196 120.200 0.072 0.000 2.410 90 E HA 0.296 4.648 4.350 0.003 0.000 0.255 90 E C 0.968 177.647 176.600 0.132 0.000 1.194 90 E CA -0.429 56.007 56.400 0.060 0.000 0.955 90 E CB 0.248 29.850 29.700 -0.164 0.000 0.988 90 E HN 0.453 nan 8.360 nan 0.000 0.461 91 R N 1.991 122.659 120.500 0.279 0.000 2.502 91 R HA -0.094 4.248 4.340 0.003 0.000 0.292 91 R C 0.500 176.970 176.300 0.283 0.000 0.998 91 R CA 0.161 56.409 56.100 0.246 0.000 1.056 91 R CB -0.154 30.297 30.300 0.251 0.000 0.939 91 R HN 0.473 nan 8.270 nan 0.000 0.411 92 N N 2.536 121.349 118.700 0.187 0.000 2.693 92 N HA -0.261 4.481 4.740 0.003 0.000 0.249 92 N C -0.853 174.707 175.510 0.083 0.000 1.119 92 N CA 1.108 54.275 53.050 0.195 0.000 0.717 92 N CB -1.041 37.527 38.487 0.135 0.000 1.071 92 N HN 0.848 nan 8.380 nan 0.000 0.555 93 N N -1.620 117.130 118.700 0.084 0.000 2.708 93 N HA -0.211 4.530 4.740 0.003 0.000 0.249 93 N C 0.986 176.451 175.510 -0.075 0.000 1.097 93 N CA 1.979 55.030 53.050 0.002 0.000 0.710 93 N CB -1.486 36.976 38.487 -0.041 0.000 1.032 93 N HN 1.094 nan 8.380 nan 0.000 0.551 94 G N -0.894 107.822 108.800 -0.139 0.000 2.176 94 G HA2 -0.298 3.664 3.960 0.003 0.000 0.232 94 G HA3 -0.298 3.664 3.960 0.003 0.000 0.232 94 G C 0.142 174.965 174.900 -0.129 0.000 0.986 94 G CA 0.132 45.031 45.100 -0.335 0.000 0.643 94 G HN 0.441 nan 8.290 nan 0.000 0.522 95 I N 2.310 122.876 120.570 -0.007 0.000 2.494 95 I HA 0.366 4.537 4.170 0.003 0.000 0.289 95 I C 1.830 178.075 176.117 0.213 0.000 1.106 95 I CA 0.717 62.025 61.300 0.013 0.000 1.369 95 I CB 1.049 38.929 38.000 -0.201 0.000 1.410 95 I HN 0.114 nan 8.210 nan 0.000 0.523 96 G N 7.042 115.973 108.800 0.219 0.000 2.453 96 G HA2 0.084 4.046 3.960 0.003 0.000 0.215 96 G HA3 0.084 4.046 3.960 0.003 0.000 0.215 96 G C 0.226 175.336 174.900 0.351 0.000 1.147 96 G CA 0.387 45.663 45.100 0.294 0.000 0.802 96 G HN 0.637 nan 8.290 nan 0.000 0.535 97 F N -2.999 117.067 119.950 0.192 0.000 2.769 97 F HA 0.577 5.105 4.527 0.002 0.000 0.313 97 F C -3.160 172.781 175.800 0.234 0.000 1.146 97 F CA -2.787 55.321 58.000 0.180 0.000 0.934 97 F CB 0.359 39.430 39.000 0.118 0.000 1.283 97 F HN -0.248 nan 8.300 nan 0.000 0.443 98 P HA 0.214 nan 4.420 nan 0.000 0.265 98 P C -0.508 176.875 177.300 0.138 0.000 1.187 98 P CA 0.248 63.426 63.100 0.129 0.000 0.766 98 P CB 0.508 31.948 31.700 -0.434 0.000 0.820 99 A N 3.727 126.602 122.820 0.092 0.000 2.444 99 A HA 0.446 4.768 4.320 0.003 0.000 0.287 99 A C 1.059 178.741 177.584 0.164 0.000 1.195 99 A CA 0.167 52.269 52.037 0.109 0.000 0.858 99 A CB -0.821 18.161 19.000 -0.031 0.000 1.117 99 A HN 0.609 nan 8.150 nan 0.000 0.521 100 G N 2.553 111.524 108.800 0.284 0.000 2.378 100 G HA2 0.489 4.451 3.960 0.003 0.000 0.255 100 G HA3 0.489 4.451 3.960 0.003 0.000 0.255 100 G C 0.037 175.048 174.900 0.185 0.000 1.270 100 G CA -0.387 44.894 45.100 0.301 0.000 0.876 100 G HN 0.576 nan 8.290 nan 0.000 0.521 101 M N 2.534 122.265 119.600 0.218 0.000 2.488 101 M HA 0.220 4.702 4.480 0.003 0.000 0.204 101 M C -0.213 176.207 176.300 0.200 0.000 0.969 101 M CA -0.551 54.852 55.300 0.171 0.000 0.720 101 M CB 0.615 33.327 32.600 0.187 0.000 1.427 101 M HN 0.272 nan 8.290 nan 0.000 0.427 102 S N 2.663 118.422 115.700 0.098 0.000 2.422 102 S HA 0.620 5.092 4.470 0.003 0.000 0.298 102 S C 0.162 174.725 174.600 -0.061 0.000 1.118 102 S CA -0.418 57.800 58.200 0.029 0.000 1.083 102 S CB 1.094 64.320 63.200 0.044 0.000 0.971 102 S HN 0.529 nan 8.310 nan 0.000 0.478 103 M N 3.532 123.053 119.600 -0.132 0.000 2.336 103 M HA 0.338 4.820 4.480 0.003 0.000 0.342 103 M C 0.493 176.718 176.300 -0.124 0.000 1.128 103 M CA -0.527 54.701 55.300 -0.121 0.000 1.016 103 M CB 1.160 33.682 32.600 -0.130 0.000 1.665 103 M HN 0.655 nan 8.290 nan 0.000 0.445 104 N N 0.733 119.373 118.700 -0.101 0.000 1.629 104 N HA -0.261 4.481 4.740 0.003 0.000 0.153 104 N C 0.979 176.425 175.510 -0.107 0.000 0.652 104 N CA 2.310 55.300 53.050 -0.100 0.000 1.156 104 N CB -1.340 37.087 38.487 -0.100 0.000 1.324 104 N HN 0.855 nan 8.380 nan 0.000 0.449 105 S N -0.153 115.476 115.700 -0.118 0.000 2.522 105 S HA 0.067 4.539 4.470 0.003 0.000 0.227 105 S C 1.169 175.695 174.600 -0.124 0.000 0.986 105 S CA 0.671 58.799 58.200 -0.119 0.000 0.929 105 S CB -0.376 62.752 63.200 -0.120 0.000 0.769 105 S HN 0.690 nan 8.310 nan 0.000 0.529 106 C N 2.092 121.311 119.300 -0.134 0.000 2.576 106 C HA 0.759 5.221 4.460 0.003 0.000 0.401 106 C C 1.685 176.604 174.990 -0.119 0.000 1.314 106 C CA -0.049 58.887 59.018 -0.137 0.000 1.855 106 C CB -0.183 27.455 27.740 -0.171 0.000 2.537 106 C HN 0.617 nan 8.230 nan 0.000 0.578 107 A N 4.443 127.168 122.820 -0.159 0.000 1.956 107 A HA 0.678 4.999 4.320 0.003 0.000 0.212 107 A C 0.919 178.406 177.584 -0.162 0.000 1.188 107 A CA 0.988 52.904 52.037 -0.201 0.000 0.675 107 A CB -0.145 18.605 19.000 -0.416 0.000 0.845 107 A HN 1.747 nan 8.150 nan 0.000 0.455 108 A N -3.318 119.374 122.820 -0.214 0.000 2.566 108 A HA 0.569 4.891 4.320 0.003 0.000 0.290 108 A C 0.037 177.509 177.584 -0.187 0.000 1.071 108 A CA 0.143 52.052 52.037 -0.213 0.000 0.658 108 A CB -0.334 18.381 19.000 -0.474 0.000 1.285 108 A HN 0.811 nan 8.150 nan 0.000 0.427 109 H N -2.532 116.456 119.070 -0.138 0.000 3.022 109 H HA -0.214 4.343 4.556 0.002 0.000 0.258 109 H C -0.679 174.389 175.328 -0.433 0.000 1.212 109 H CA 1.295 57.026 56.048 -0.528 0.000 1.126 109 H CB -1.498 27.978 29.762 -0.478 0.000 1.267 109 H HN 0.726 nan 8.280 nan 0.000 0.345 110 Y N 0.902 121.162 120.300 -0.067 0.000 2.341 110 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 110 Y C 0.151 176.155 175.900 0.172 0.000 1.014 110 Y CA 0.146 58.266 58.100 0.033 0.000 1.111 110 Y CB 1.968 40.433 38.460 0.008 0.000 1.194 110 Y HN 0.175 nan 8.280 nan 0.000 0.462 111 T N 3.891 118.210 114.554 -0.392 0.000 2.762 111 T HA 0.425 4.777 4.350 0.003 0.000 0.301 111 T C -1.629 172.774 174.700 -0.494 0.000 1.299 111 T CA -0.625 61.327 62.100 -0.247 0.000 1.005 111 T CB 0.764 69.641 68.868 0.014 0.000 1.377 111 T HN 0.381 nan 8.240 nan 0.000 0.504 112 V N 4.125 123.911 119.914 -0.213 0.000 2.529 112 V HA 0.295 4.417 4.120 0.003 0.000 0.292 112 V C 0.565 176.586 176.094 -0.122 0.000 1.028 112 V CA -0.356 61.859 62.300 -0.141 0.000 1.074 112 V CB 0.364 32.169 31.823 -0.029 0.000 0.958 112 V HN 0.664 nan 8.190 nan 0.000 0.481 113 N N 5.800 124.443 118.700 -0.096 0.000 2.489 113 N HA 0.469 5.211 4.740 0.003 0.000 0.284 113 N C -2.529 172.976 175.510 -0.010 0.000 1.158 113 N CA -1.711 51.317 53.050 -0.038 0.000 0.965 113 N CB 1.452 39.933 38.487 -0.010 0.000 1.195 113 N HN 0.381 nan 8.380 nan 0.000 0.506 114 P HA 0.116 nan 4.420 nan 0.000 0.268 114 P C 0.578 177.886 177.300 0.014 0.000 1.205 114 P CA 0.368 63.474 63.100 0.010 0.000 0.771 114 P CB 0.643 32.351 31.700 0.013 0.000 0.858 115 G N 1.948 110.756 108.800 0.014 0.000 2.284 115 G HA2 -0.199 3.763 3.960 0.003 0.000 0.230 115 G HA3 -0.199 3.763 3.960 0.003 0.000 0.230 115 G C 0.067 174.980 174.900 0.021 0.000 1.021 115 G CA -0.255 44.855 45.100 0.017 0.000 0.619 115 G HN 0.582 nan 8.290 nan 0.000 0.510 116 E N 1.199 121.414 120.200 0.025 0.000 2.404 116 E HA 0.439 4.791 4.350 0.003 0.000 0.261 116 E C 0.519 177.140 176.600 0.035 0.000 1.074 116 E CA 0.219 56.640 56.400 0.036 0.000 0.917 116 E CB 0.513 30.239 29.700 0.044 0.000 0.965 116 E HN 0.597 nan 8.360 nan 0.000 0.433 117 Q N 0.908 120.732 119.800 0.039 0.000 2.293 117 Q HA 0.156 4.498 4.340 0.003 0.000 0.216 117 Q C -0.792 175.232 176.000 0.040 0.000 1.003 117 Q CA -0.975 54.848 55.803 0.033 0.000 0.995 117 Q CB 0.819 29.574 28.738 0.027 0.000 1.172 117 Q HN 0.406 nan 8.270 nan 0.000 0.518 118 D N 1.035 121.454 120.400 0.032 0.000 2.487 118 D HA 0.054 4.696 4.640 0.003 0.000 0.243 118 D C -0.763 175.561 176.300 0.041 0.000 1.154 118 D CA 0.777 54.798 54.000 0.035 0.000 0.876 118 D CB 0.279 41.094 40.800 0.025 0.000 1.161 118 D HN 0.208 nan 8.370 nan 0.000 0.478 119 I N 2.736 123.337 120.570 0.052 0.000 2.330 119 I HA 0.078 4.250 4.170 0.003 0.000 0.289 119 I C -0.088 176.053 176.117 0.040 0.000 1.001 119 I CA -0.622 60.706 61.300 0.047 0.000 1.193 119 I CB 1.671 39.711 38.000 0.066 0.000 1.345 119 I HN 0.015 nan 8.210 nan 0.000 0.461 120 V N 6.960 126.891 119.914 0.027 0.000 2.465 120 V HA 0.259 4.381 4.120 0.003 0.000 0.279 120 V C -0.000 176.111 176.094 0.029 0.000 1.045 120 V CA -0.811 61.503 62.300 0.024 0.000 0.938 120 V CB 1.519 33.350 31.823 0.012 0.000 0.986 120 V HN 0.420 nan 8.190 nan 0.000 0.467 121 L N 6.813 128.061 121.223 0.043 0.000 2.361 121 L HA 0.368 4.710 4.340 0.003 0.000 0.278 121 L C 0.199 177.103 176.870 0.057 0.000 1.113 121 L CA 0.410 55.295 54.840 0.075 0.000 0.849 121 L CB 0.057 42.193 42.059 0.127 0.000 1.155 121 L HN 0.486 nan 8.230 nan 0.000 0.452 122 K N 3.727 124.170 120.400 0.072 0.000 2.095 122 K HA 0.155 4.477 4.320 0.003 0.000 0.252 122 K C 0.790 177.453 176.600 0.106 0.000 0.977 122 K CA -0.417 55.899 56.287 0.048 0.000 0.900 122 K CB 1.100 33.621 32.500 0.035 0.000 1.060 122 K HN 0.700 nan 8.250 nan 0.000 0.449 123 E N 1.235 121.459 120.200 0.041 0.000 2.209 123 E HA -0.219 4.132 4.350 0.003 0.000 0.196 123 E C -0.089 176.640 176.600 0.214 0.000 0.993 123 E CA 1.686 58.145 56.400 0.097 0.000 0.819 123 E CB 0.258 29.963 29.700 0.008 0.000 0.745 123 E HN 0.567 nan 8.360 nan 0.000 0.477 124 D N -0.011 120.465 120.400 0.127 0.000 2.368 124 D HA 0.044 4.686 4.640 0.003 0.000 0.218 124 D C -0.287 176.056 176.300 0.071 0.000 1.112 124 D CA -0.344 53.714 54.000 0.098 0.000 0.834 124 D CB -0.167 40.665 40.800 0.055 0.000 0.953 124 D HN -0.070 nan 8.370 nan 0.000 0.505 125 D N 0.127 120.589 120.400 0.103 0.000 2.362 125 D HA 0.176 4.818 4.640 0.003 0.000 0.242 125 D C -0.211 176.085 176.300 -0.007 0.000 1.132 125 D CA -0.202 53.827 54.000 0.048 0.000 0.907 125 D CB 1.974 42.818 40.800 0.072 0.000 1.195 125 D HN -0.141 nan 8.370 nan 0.000 0.429 126 V N 2.884 122.765 119.914 -0.054 0.000 2.349 126 V HA 0.193 4.315 4.120 0.003 0.000 0.284 126 V C -0.427 175.599 176.094 -0.113 0.000 1.014 126 V CA -0.776 61.463 62.300 -0.102 0.000 0.826 126 V CB 1.366 33.135 31.823 -0.089 0.000 1.009 126 V HN 0.264 nan 8.190 nan 0.000 0.431 127 L N 6.198 127.334 121.223 -0.146 0.000 2.280 127 L HA 0.559 4.901 4.340 0.003 0.000 0.287 127 L C -0.021 176.720 176.870 -0.215 0.000 1.023 127 L CA -0.069 54.688 54.840 -0.137 0.000 0.819 127 L CB 1.111 43.112 42.059 -0.097 0.000 1.212 127 L HN 0.486 nan 8.230 nan 0.000 0.420 128 K N 6.785 127.073 120.400 -0.187 0.000 2.267 128 K HA 0.454 4.776 4.320 0.003 0.000 0.282 128 K C -0.837 175.609 176.600 -0.256 0.000 1.078 128 K CA -0.134 55.998 56.287 -0.258 0.000 0.903 128 K CB 0.978 33.392 32.500 -0.142 0.000 1.111 128 K HN 0.578 nan 8.250 nan 0.000 0.475 129 I N 2.818 123.091 120.570 -0.495 0.000 2.304 129 I HA 0.107 4.279 4.170 0.003 0.000 0.291 129 I C -0.366 175.621 176.117 -0.218 0.000 1.018 129 I CA -0.309 60.743 61.300 -0.413 0.000 1.260 129 I CB 0.893 38.440 38.000 -0.756 0.000 1.390 129 I HN 0.520 nan 8.210 nan 0.000 0.475 130 D N 8.457 128.906 120.400 0.082 0.000 2.542 130 D HA 0.444 5.086 4.640 0.003 0.000 0.252 130 D C -1.248 175.297 176.300 0.407 0.000 1.222 130 D CA -0.173 53.971 54.000 0.242 0.000 0.895 130 D CB 1.231 42.203 40.800 0.286 0.000 1.207 130 D HN 0.285 nan 8.370 nan 0.000 0.558 131 F N 0.742 120.776 119.950 0.141 0.000 2.645 131 F HA 0.860 5.388 4.527 0.003 0.000 0.310 131 F C -0.519 175.018 175.800 -0.438 0.000 1.102 131 F CA -1.002 56.830 58.000 -0.280 0.000 0.952 131 F CB 1.480 40.364 39.000 -0.193 0.000 1.326 131 F HN 0.221 nan 8.300 nan 0.000 0.456 132 G N 0.256 108.445 108.800 -1.019 0.000 2.524 132 G HA2 0.615 4.577 3.960 0.003 0.000 0.310 132 G HA3 0.615 4.577 3.960 0.003 0.000 0.310 132 G C -1.379 173.485 174.900 -0.059 0.000 1.279 132 G CA -0.623 44.158 45.100 -0.531 0.000 0.974 132 G HN 1.022 nan 8.290 nan 0.000 0.484 133 T N -1.552 113.054 114.554 0.087 0.000 2.926 133 T HA 0.809 5.161 4.350 0.003 0.000 0.289 133 T C -0.575 174.187 174.700 0.104 0.000 1.054 133 T CA -0.831 61.322 62.100 0.088 0.000 1.015 133 T CB 1.942 70.853 68.868 0.072 0.000 1.167 133 T HN 1.251 nan 8.240 nan 0.000 0.526 134 H N -1.863 117.183 119.070 -0.041 0.000 3.085 134 H HA 0.719 5.277 4.556 0.003 0.000 0.356 134 H C -1.502 173.767 175.328 -0.099 0.000 1.178 134 H CA -0.794 55.199 56.048 -0.091 0.000 1.214 134 H CB 1.452 31.165 29.762 -0.082 0.000 1.881 134 H HN 0.703 nan 8.280 nan 0.000 0.538 135 S N 2.105 117.709 115.700 -0.160 0.000 2.552 135 S HA 0.336 4.808 4.470 0.003 0.000 0.314 135 S C -0.318 174.252 174.600 -0.050 0.000 1.099 135 S CA 0.006 58.109 58.200 -0.162 0.000 1.070 135 S CB 0.455 63.547 63.200 -0.180 0.000 0.998 135 S HN 0.980 nan 8.310 nan 0.000 0.474 136 D N 3.429 123.856 120.400 0.045 0.000 2.882 136 D HA -0.176 4.466 4.640 0.003 0.000 0.229 136 D C 0.882 176.965 176.300 -0.361 0.000 1.167 136 D CA 2.462 56.477 54.000 0.026 0.000 0.759 136 D CB -1.256 39.548 40.800 0.007 0.000 1.088 136 D HN 1.443 nan 8.370 nan 0.000 0.425 137 G N -0.825 107.700 108.800 -0.458 0.000 2.157 137 G HA2 -0.323 3.638 3.960 0.003 0.000 0.248 137 G HA3 -0.323 3.638 3.960 0.003 0.000 0.248 137 G C 0.062 174.568 174.900 -0.657 0.000 0.979 137 G CA 0.180 44.456 45.100 -1.373 0.000 0.650 137 G HN 0.402 nan 8.290 nan 0.000 0.529 138 R N 0.587 120.877 120.500 -0.351 0.000 2.248 138 R HA 0.420 4.762 4.340 0.003 0.000 0.337 138 R C 0.584 176.729 176.300 -0.258 0.000 1.106 138 R CA -0.545 55.352 56.100 -0.338 0.000 0.959 138 R CB -0.015 30.080 30.300 -0.342 0.000 1.075 138 R HN 0.432 nan 8.270 nan 0.000 0.480 139 I N 4.013 124.453 120.570 -0.216 0.000 2.396 139 I HA 0.128 4.299 4.170 0.003 0.000 0.289 139 I C 0.607 176.663 176.117 -0.102 0.000 1.056 139 I CA -0.097 61.171 61.300 -0.054 0.000 1.365 139 I CB 0.643 38.682 38.000 0.064 0.000 1.407 139 I HN 0.138 nan 8.210 nan 0.000 0.509 140 M N 5.672 125.230 119.600 -0.070 0.000 2.135 140 M HA 0.190 4.671 4.480 0.003 0.000 0.345 140 M C -0.489 175.789 176.300 -0.038 0.000 1.340 140 M CA -0.281 54.957 55.300 -0.105 0.000 1.162 140 M CB 0.223 32.734 32.600 -0.148 0.000 1.570 140 M HN 0.388 nan 8.290 nan 0.000 0.454 141 D N 2.337 122.754 120.400 0.030 0.000 2.349 141 D HA 0.516 5.157 4.640 0.003 0.000 0.232 141 D C -1.159 175.134 176.300 -0.013 0.000 1.071 141 D CA 0.105 54.222 54.000 0.194 0.000 0.832 141 D CB 1.095 42.096 40.800 0.334 0.000 1.086 141 D HN 0.534 nan 8.370 nan 0.000 0.504 142 S N 2.135 117.766 115.700 -0.114 0.000 2.550 142 S HA 0.869 5.341 4.470 0.003 0.000 0.270 142 S C -1.867 172.797 174.600 0.106 0.000 1.145 142 S CA -0.392 57.740 58.200 -0.114 0.000 0.852 142 S CB 1.119 64.077 63.200 -0.402 0.000 1.119 142 S HN 0.728 nan 8.310 nan 0.000 0.465 143 A N 2.499 125.411 122.820 0.153 0.000 2.547 143 A HA 0.866 5.188 4.320 0.003 0.000 0.297 143 A C -1.264 176.186 177.584 -0.224 0.000 1.056 143 A CA -0.714 51.331 52.037 0.012 0.000 0.688 143 A CB 0.768 19.714 19.000 -0.090 0.000 1.282 143 A HN 1.458 nan 8.150 nan 0.000 0.400 144 F N -0.941 118.640 119.950 -0.615 0.000 2.675 144 F HA 0.912 5.442 4.527 0.004 0.000 0.324 144 F C -0.263 174.969 175.800 -0.946 0.000 1.106 144 F CA -0.866 56.381 58.000 -1.254 0.000 0.970 144 F CB 1.495 39.749 39.000 -1.244 0.000 1.385 144 F HN 0.377 nan 8.300 nan 0.000 0.489 145 T N 1.409 115.361 114.554 -1.005 0.000 2.856 145 T HA 0.610 4.962 4.350 0.003 0.000 0.283 145 T C -1.129 173.428 174.700 -0.239 0.000 1.008 145 T CA -0.631 61.128 62.100 -0.569 0.000 0.997 145 T CB 1.902 70.484 68.868 -0.478 0.000 0.992 145 T HN 0.557 nan 8.240 nan 0.000 0.454 146 V N 2.603 122.369 119.914 -0.245 0.000 2.357 146 V HA 0.801 4.923 4.120 0.003 0.000 0.284 146 V C -0.047 175.784 176.094 -0.437 0.000 1.018 146 V CA -0.472 61.675 62.300 -0.254 0.000 0.841 146 V CB 0.929 32.641 31.823 -0.185 0.000 0.991 146 V HN 1.118 nan 8.190 nan 0.000 0.437 147 A N 3.749 126.261 122.820 -0.514 0.000 2.515 147 A HA 0.900 5.222 4.320 0.003 0.000 0.296 147 A C -0.617 176.581 177.584 -0.643 0.000 1.094 147 A CA -0.322 51.406 52.037 -0.515 0.000 0.718 147 A CB 1.405 20.286 19.000 -0.199 0.000 1.307 147 A HN 0.594 nan 8.150 nan 0.000 0.408 148 F N 0.181 120.147 119.950 0.028 0.000 2.711 148 F HA 0.209 4.738 4.527 0.002 0.000 0.296 148 F C 1.138 176.955 175.800 0.029 0.000 1.096 148 F CA 0.336 58.354 58.000 0.030 0.000 1.280 148 F CB 0.423 39.437 39.000 0.025 0.000 1.060 148 F HN 0.552 nan 8.300 nan 0.000 0.608 149 K N 0.975 121.472 120.400 0.162 0.000 2.138 149 K HA 0.300 4.622 4.320 0.003 0.000 0.263 149 K C 0.264 176.907 176.600 0.072 0.000 0.965 149 K CA -0.492 55.862 56.287 0.111 0.000 0.868 149 K CB 1.656 34.214 32.500 0.098 0.000 1.083 149 K HN -0.091 nan 8.250 nan 0.000 0.443 150 E N 1.703 121.944 120.200 0.068 0.000 2.274 150 E HA -0.146 4.206 4.350 0.003 0.000 0.194 150 E C 1.106 177.738 176.600 0.053 0.000 0.996 150 E CA 0.685 57.118 56.400 0.056 0.000 0.840 150 E CB -0.033 29.699 29.700 0.053 0.000 0.772 150 E HN 0.758 nan 8.360 nan 0.000 0.491 151 N N 0.836 119.570 118.700 0.057 0.000 2.520 151 N HA -0.146 4.596 4.740 0.003 0.000 0.185 151 N C 1.633 177.181 175.510 0.063 0.000 1.068 151 N CA 0.561 53.649 53.050 0.062 0.000 0.911 151 N CB -0.272 38.255 38.487 0.066 0.000 0.961 151 N HN 0.245 nan 8.380 nan 0.000 0.446 152 L N 0.087 121.340 121.223 0.051 0.000 2.585 152 L HA 0.154 4.496 4.340 0.003 0.000 0.226 152 L C 2.351 179.240 176.870 0.031 0.000 1.113 152 L CA 0.063 54.925 54.840 0.038 0.000 0.876 152 L CB -0.148 41.921 42.059 0.017 0.000 1.072 152 L HN 0.116 nan 8.230 nan 0.000 0.468 153 E N 1.197 121.419 120.200 0.037 0.000 2.097 153 E HA -0.232 4.120 4.350 0.003 0.000 0.196 153 E C -0.705 175.909 176.600 0.023 0.000 1.000 153 E CA 1.469 57.888 56.400 0.031 0.000 0.804 153 E CB -0.405 29.318 29.700 0.038 0.000 0.740 153 E HN 0.336 nan 8.360 nan 0.000 0.454 154 P HA -0.142 nan 4.420 nan 0.000 0.220 154 P C 1.323 178.606 177.300 -0.028 0.000 1.148 154 P CA 0.785 63.926 63.100 0.068 0.000 0.803 154 P CB 0.003 31.800 31.700 0.161 0.000 0.782 155 L N -1.582 119.641 121.223 0.000 0.000 2.156 155 L HA -0.061 4.281 4.340 0.003 0.000 0.208 155 L C 1.878 178.721 176.870 -0.045 0.000 1.095 155 L CA 1.689 56.517 54.840 -0.020 0.000 0.770 155 L CB -1.058 41.006 42.059 0.009 0.000 0.914 155 L HN -0.164 nan 8.230 nan 0.000 0.439 156 L N -1.599 119.616 121.223 -0.013 0.000 2.156 156 L HA -0.064 4.278 4.340 0.003 0.000 0.208 156 L C 2.326 179.179 176.870 -0.029 0.000 1.095 156 L CA 0.999 55.883 54.840 0.073 0.000 0.770 156 L CB -0.689 41.443 42.059 0.121 0.000 0.914 156 L HN 0.048 nan 8.230 nan 0.000 0.439 157 V N -0.598 119.216 119.914 -0.166 0.000 2.453 157 V HA -0.194 3.927 4.120 0.003 0.000 0.247 157 V C 2.679 178.437 176.094 -0.560 0.000 1.048 157 V CA 1.320 63.439 62.300 -0.301 0.000 1.049 157 V CB -1.054 30.648 31.823 -0.201 0.000 0.672 157 V HN 0.446 nan 8.190 nan 0.000 0.457 158 A N 0.421 122.765 122.820 -0.793 0.000 1.892 158 A HA -0.231 4.091 4.320 0.003 0.000 0.218 158 A C 2.417 179.819 177.584 -0.303 0.000 1.188 158 A CA 2.550 54.098 52.037 -0.815 0.000 0.631 158 A CB -0.842 17.873 19.000 -0.476 0.000 0.822 158 A HN 0.581 nan 8.150 nan 0.000 0.447 159 A N -0.805 121.928 122.820 -0.146 0.000 1.897 159 A HA -0.096 4.226 4.320 0.003 0.000 0.215 159 A C 2.269 179.836 177.584 -0.028 0.000 1.181 159 A CA 1.595 53.629 52.037 -0.005 0.000 0.620 159 A CB -0.485 18.589 19.000 0.123 0.000 0.821 159 A HN 0.560 nan 8.150 nan 0.000 0.443 160 R N -0.462 119.911 120.500 -0.211 0.000 2.073 160 R HA -0.146 4.196 4.340 0.003 0.000 0.234 160 R C 1.854 178.000 176.300 -0.256 0.000 1.134 160 R CA 1.684 57.467 56.100 -0.529 0.000 0.952 160 R CB -0.212 29.562 30.300 -0.877 0.000 0.850 160 R HN 0.404 nan 8.270 nan 0.000 0.433 161 E N -0.334 119.743 120.200 -0.206 0.000 2.106 161 E HA -0.085 4.267 4.350 0.003 0.000 0.192 161 E C 1.896 178.470 176.600 -0.045 0.000 0.984 161 E CA 1.216 57.558 56.400 -0.097 0.000 0.806 161 E CB -0.457 29.224 29.700 -0.032 0.000 0.750 161 E HN 0.594 nan 8.360 nan 0.000 0.458 162 G N 0.539 109.310 108.800 -0.048 0.000 2.440 162 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 162 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 162 G C 1.716 176.611 174.900 -0.010 0.000 1.154 162 G CA 1.505 46.601 45.100 -0.006 0.000 0.767 162 G HN 0.255 nan 8.290 nan 0.000 0.552 163 T N 0.648 115.188 114.554 -0.022 0.000 2.812 163 T HA -0.003 4.348 4.350 0.003 0.000 0.264 163 T C 2.248 176.947 174.700 -0.001 0.000 1.042 163 T CA 1.126 63.225 62.100 -0.002 0.000 1.140 163 T CB -0.081 68.801 68.868 0.024 0.000 0.870 163 T HN 0.159 nan 8.240 nan 0.000 0.445 164 E N 1.033 121.218 120.200 -0.024 0.000 2.204 164 E HA -0.071 4.281 4.350 0.003 0.000 0.195 164 E C 2.328 178.898 176.600 -0.050 0.000 0.990 164 E CA 1.036 57.415 56.400 -0.036 0.000 0.821 164 E CB -0.552 29.117 29.700 -0.051 0.000 0.750 164 E HN 0.427 nan 8.360 nan 0.000 0.477 165 T N -0.174 114.360 114.554 -0.033 0.000 2.857 165 T HA -0.036 4.316 4.350 0.003 0.000 0.266 165 T C 1.814 176.491 174.700 -0.038 0.000 1.048 165 T CA 1.212 63.294 62.100 -0.031 0.000 1.139 165 T CB -0.294 68.570 68.868 -0.007 0.000 0.874 165 T HN 0.350 nan 8.240 nan 0.000 0.455 166 G N 1.269 110.052 108.800 -0.028 0.000 2.402 166 G HA2 -0.099 3.863 3.960 0.003 0.000 0.216 166 G HA3 -0.099 3.863 3.960 0.003 0.000 0.216 166 G C 1.516 176.384 174.900 -0.053 0.000 1.162 166 G CA 0.362 45.443 45.100 -0.032 0.000 0.777 166 G HN 0.472 nan 8.290 nan 0.000 0.539 167 I N 0.341 120.882 120.570 -0.049 0.000 2.226 167 I HA -0.165 4.007 4.170 0.003 0.000 0.245 167 I C 2.821 178.865 176.117 -0.121 0.000 1.100 167 I CA 1.199 62.456 61.300 -0.072 0.000 1.374 167 I CB -0.135 37.827 38.000 -0.064 0.000 1.057 167 I HN 0.098 nan 8.210 nan 0.000 0.413 168 K N 0.290 120.611 120.400 -0.132 0.000 2.026 168 K HA -0.122 4.200 4.320 0.003 0.000 0.208 168 K C 2.301 178.838 176.600 -0.105 0.000 1.048 168 K CA 1.658 57.859 56.287 -0.144 0.000 0.929 168 K CB -0.197 32.230 32.500 -0.123 0.000 0.713 168 K HN 0.167 nan 8.250 nan 0.000 0.439 169 S N 0.926 116.575 115.700 -0.085 0.000 2.428 169 S HA -0.053 4.418 4.470 0.003 0.000 0.230 169 S C 0.582 175.125 174.600 -0.094 0.000 1.014 169 S CA 0.063 58.218 58.200 -0.075 0.000 0.957 169 S CB -0.101 63.064 63.200 -0.059 0.000 0.784 169 S HN 0.143 nan 8.310 nan 0.000 0.499 170 L N 1.817 122.972 121.223 -0.114 0.000 2.499 170 L HA 0.468 4.810 4.340 0.003 0.000 0.273 170 L C 0.319 177.104 176.870 -0.142 0.000 1.195 170 L CA 0.755 55.499 54.840 -0.159 0.000 0.882 170 L CB -0.080 41.872 42.059 -0.179 0.000 1.133 170 L HN 0.119 nan 8.230 nan 0.000 0.483 171 G N 3.381 112.085 108.800 -0.159 0.000 2.579 171 G HA2 0.449 4.411 3.960 0.003 0.000 0.292 171 G HA3 0.449 4.411 3.960 0.003 0.000 0.292 171 G C -1.489 173.334 174.900 -0.128 0.000 1.484 171 G CA -0.639 44.389 45.100 -0.120 0.000 0.813 171 G HN 0.510 nan 8.290 nan 0.000 0.515 172 V N 1.829 121.683 119.914 -0.100 0.000 2.694 172 V HA 0.139 4.260 4.120 0.003 0.000 0.306 172 V C 1.152 177.204 176.094 -0.070 0.000 1.054 172 V CA 1.199 63.449 62.300 -0.084 0.000 1.161 172 V CB 0.826 32.610 31.823 -0.065 0.000 0.916 172 V HN 0.979 nan 8.190 nan 0.000 0.490 173 D N 0.708 121.071 120.400 -0.063 0.000 2.978 173 D HA -0.170 4.472 4.640 0.003 0.000 0.205 173 D C 0.358 176.626 176.300 -0.055 0.000 1.093 173 D CA 0.982 54.952 54.000 -0.049 0.000 1.006 173 D CB -0.633 40.145 40.800 -0.037 0.000 1.116 173 D HN 0.461 nan 8.370 nan 0.000 0.419 174 V N 0.601 120.471 119.914 -0.074 0.000 2.788 174 V HA 0.266 4.388 4.120 0.003 0.000 0.307 174 V C 1.420 177.471 176.094 -0.071 0.000 1.069 174 V CA 1.113 63.369 62.300 -0.073 0.000 1.173 174 V CB 0.846 32.613 31.823 -0.092 0.000 0.925 174 V HN 0.367 nan 8.190 nan 0.000 0.492 175 R N 3.830 124.297 120.500 -0.054 0.000 2.308 175 R HA 0.468 4.810 4.340 0.003 0.000 0.305 175 R C 1.113 177.382 176.300 -0.052 0.000 1.053 175 R CA 0.115 56.187 56.100 -0.046 0.000 0.957 175 R CB 0.249 30.530 30.300 -0.033 0.000 1.022 175 R HN 1.123 nan 8.270 nan 0.000 0.461 176 V N 0.177 120.059 119.914 -0.054 0.000 2.392 176 V HA -0.288 3.834 4.120 0.003 0.000 0.249 176 V C 2.510 178.580 176.094 -0.039 0.000 1.059 176 V CA 2.068 64.334 62.300 -0.056 0.000 1.051 176 V CB -1.563 30.227 31.823 -0.055 0.000 0.658 176 V HN 1.155 nan 8.190 nan 0.000 0.455 177 C N -0.451 118.831 119.300 -0.031 0.000 2.419 177 C HA -0.063 4.399 4.460 0.003 0.000 0.283 177 C C 2.198 177.179 174.990 -0.014 0.000 1.373 177 C CA 0.661 59.669 59.018 -0.018 0.000 1.781 177 C CB -1.561 26.170 27.740 -0.016 0.000 1.886 177 C HN 0.599 nan 8.230 nan 0.000 0.520 178 D N 1.472 121.858 120.400 -0.023 0.000 2.162 178 D HA 0.043 4.685 4.640 0.003 0.000 0.203 178 D C 2.148 178.435 176.300 -0.022 0.000 0.967 178 D CA 1.132 55.120 54.000 -0.022 0.000 0.840 178 D CB -0.210 40.573 40.800 -0.028 0.000 0.972 178 D HN 0.573 nan 8.370 nan 0.000 0.482 179 I N 1.141 121.692 120.570 -0.031 0.000 2.179 179 I HA -0.152 4.019 4.170 0.003 0.000 0.242 179 I C 2.633 178.745 176.117 -0.008 0.000 1.088 179 I CA 1.266 62.547 61.300 -0.031 0.000 1.357 179 I CB -0.595 37.374 38.000 -0.052 0.000 1.051 179 I HN -0.014 nan 8.210 nan 0.000 0.409 180 G N 0.776 109.578 108.800 0.003 0.000 2.491 180 G HA2 -0.313 3.649 3.960 0.003 0.000 0.218 180 G HA3 -0.313 3.649 3.960 0.003 0.000 0.218 180 G C 1.768 176.683 174.900 0.024 0.000 1.180 180 G CA 0.944 46.059 45.100 0.026 0.000 0.774 180 G HN 0.270 nan 8.290 nan 0.000 0.562 181 R N 0.357 120.865 120.500 0.014 0.000 2.113 181 R HA -0.153 4.188 4.340 0.003 0.000 0.244 181 R C 2.210 178.518 176.300 0.014 0.000 1.142 181 R CA 2.137 58.245 56.100 0.013 0.000 0.953 181 R CB -0.333 29.970 30.300 0.005 0.000 0.860 181 R HN 0.289 nan 8.270 nan 0.000 0.438 182 D N 0.186 120.589 120.400 0.006 0.000 2.097 182 D HA -0.158 4.484 4.640 0.003 0.000 0.195 182 D C 1.957 178.267 176.300 0.017 0.000 0.989 182 D CA 1.345 55.349 54.000 0.006 0.000 0.827 182 D CB -0.265 40.531 40.800 -0.007 0.000 0.966 182 D HN 0.329 nan 8.370 nan 0.000 0.456 183 I N 1.083 121.665 120.570 0.021 0.000 2.127 183 I HA -0.300 3.872 4.170 0.003 0.000 0.241 183 I C 2.281 178.428 176.117 0.050 0.000 1.075 183 I CA 1.031 62.351 61.300 0.033 0.000 1.334 183 I CB -0.332 37.689 38.000 0.035 0.000 1.040 183 I HN -0.019 nan 8.210 nan 0.000 0.405 184 N N 1.235 119.965 118.700 0.050 0.000 2.061 184 N HA -0.288 4.454 4.740 0.003 0.000 0.193 184 N C 1.763 177.309 175.510 0.060 0.000 1.030 184 N CA 1.989 55.073 53.050 0.057 0.000 0.856 184 N CB -0.254 38.262 38.487 0.049 0.000 1.023 184 N HN 0.364 nan 8.380 nan 0.000 0.424 185 E N -0.591 119.636 120.200 0.045 0.000 2.086 185 E HA -0.169 4.183 4.350 0.003 0.000 0.200 185 E C 1.859 178.492 176.600 0.056 0.000 1.012 185 E CA 1.779 58.202 56.400 0.038 0.000 0.812 185 E CB 0.022 29.736 29.700 0.023 0.000 0.743 185 E HN 0.227 nan 8.360 nan 0.000 0.453 186 V N 0.710 120.671 119.914 0.078 0.000 2.283 186 V HA -0.233 3.889 4.120 0.003 0.000 0.243 186 V C 2.316 178.560 176.094 0.249 0.000 1.039 186 V CA 1.656 64.040 62.300 0.140 0.000 1.016 186 V CB -0.379 31.521 31.823 0.129 0.000 0.650 186 V HN 0.327 nan 8.190 nan 0.000 0.449 187 I N 0.377 121.053 120.570 0.178 0.000 2.179 187 I HA -0.215 3.957 4.170 0.003 0.000 0.242 187 I C 2.334 178.588 176.117 0.228 0.000 1.088 187 I CA 1.685 63.093 61.300 0.181 0.000 1.357 187 I CB -0.438 37.619 38.000 0.095 0.000 1.051 187 I HN 0.247 nan 8.210 nan 0.000 0.409 188 S N 0.395 116.184 115.700 0.149 0.000 2.595 188 S HA -0.076 4.396 4.470 0.003 0.000 0.235 188 S C 1.744 176.403 174.600 0.098 0.000 0.974 188 S CA 1.133 59.402 58.200 0.115 0.000 0.942 188 S CB -0.316 62.928 63.200 0.074 0.000 0.766 188 S HN 0.595 nan 8.310 nan 0.000 0.536 189 S N -0.409 115.353 115.700 0.103 0.000 2.556 189 S HA 0.271 4.743 4.470 0.003 0.000 0.216 189 S C 0.054 174.557 174.600 -0.161 0.000 0.970 189 S CA -0.588 57.582 58.200 -0.049 0.000 0.912 189 S CB -0.184 62.935 63.200 -0.136 0.000 0.790 189 S HN 0.399 nan 8.310 nan 0.000 0.504 190 Y N 2.251 122.568 120.300 0.028 0.000 2.534 190 Y HA 0.654 5.206 4.550 0.003 0.000 0.329 190 Y C 0.459 176.387 175.900 0.046 0.000 1.154 190 Y CA -1.012 57.107 58.100 0.033 0.000 1.192 190 Y CB 1.157 39.637 38.460 0.034 0.000 1.275 190 Y HN 0.352 nan 8.280 nan 0.000 0.491 191 E N -0.633 119.699 120.200 0.220 0.000 2.412 191 E HA 0.665 5.017 4.350 0.003 0.000 0.279 191 E C -2.228 174.472 176.600 0.167 0.000 0.984 191 E CA -1.098 55.404 56.400 0.170 0.000 0.788 191 E CB 2.455 32.220 29.700 0.107 0.000 1.277 191 E HN 0.382 nan 8.360 nan 0.000 0.455 192 V N 0.657 120.679 119.914 0.179 0.000 2.760 192 V HA 0.312 4.434 4.120 0.003 0.000 0.309 192 V C -1.111 175.110 176.094 0.212 0.000 1.077 192 V CA -0.593 61.809 62.300 0.170 0.000 0.910 192 V CB 1.764 33.676 31.823 0.149 0.000 1.008 192 V HN 0.789 nan 8.190 nan 0.000 0.424 193 E N 6.315 126.612 120.200 0.162 0.000 2.229 193 E HA 0.420 4.772 4.350 0.003 0.000 0.283 193 E C -1.424 175.304 176.600 0.214 0.000 1.030 193 E CA -0.168 56.335 56.400 0.170 0.000 0.836 193 E CB 1.013 30.772 29.700 0.098 0.000 1.068 193 E HN 0.662 nan 8.360 nan 0.000 0.401 194 I N 2.889 123.658 120.570 0.332 0.000 2.534 194 I HA 0.243 4.414 4.170 0.003 0.000 0.286 194 I C 0.499 176.800 176.117 0.308 0.000 1.094 194 I CA -0.504 60.956 61.300 0.267 0.000 1.055 194 I CB 1.914 40.008 38.000 0.155 0.000 1.225 194 I HN 0.768 nan 8.210 nan 0.000 0.435 195 G N 4.030 112.936 108.800 0.175 0.000 2.246 195 G HA2 -0.071 3.891 3.960 0.003 0.000 0.273 195 G HA3 -0.071 3.891 3.960 0.003 0.000 0.273 195 G C 0.909 175.888 174.900 0.132 0.000 1.055 195 G CA 0.438 45.627 45.100 0.149 0.000 0.851 195 G HN 1.646 nan 8.290 nan 0.000 0.500 196 G N -1.631 107.231 108.800 0.103 0.000 2.179 196 G HA2 -0.196 3.766 3.960 0.003 0.000 0.257 196 G HA3 -0.196 3.766 3.960 0.003 0.000 0.257 196 G C 0.244 175.161 174.900 0.029 0.000 1.010 196 G CA 1.419 46.554 45.100 0.059 0.000 0.736 196 G HN 1.293 nan 8.290 nan 0.000 0.513 197 R N -1.065 119.460 120.500 0.041 0.000 2.771 197 R HA 0.706 5.048 4.340 0.003 0.000 0.274 197 R C -0.020 176.165 176.300 -0.192 0.000 0.987 197 R CA -1.082 54.942 56.100 -0.127 0.000 0.908 197 R CB 0.661 30.823 30.300 -0.231 0.000 1.213 197 R HN 0.094 nan 8.270 nan 0.000 0.468 198 M N 2.618 122.032 119.600 -0.309 0.000 2.144 198 M HA 0.243 4.725 4.480 0.003 0.000 0.356 198 M C -1.268 174.780 176.300 -0.419 0.000 1.217 198 M CA -0.107 55.063 55.300 -0.217 0.000 1.087 198 M CB 0.846 33.376 32.600 -0.117 0.000 1.609 198 M HN 0.481 nan 8.290 nan 0.000 0.467 199 W N 5.237 126.551 121.300 0.023 0.000 2.417 199 W HA 0.452 5.115 4.660 0.004 0.000 0.315 199 W C -1.935 174.604 176.519 0.032 0.000 1.045 199 W CA -1.514 55.846 57.345 0.024 0.000 1.221 199 W CB 0.706 30.179 29.460 0.021 0.000 1.309 199 W HN 0.390 nan 8.180 nan 0.000 0.453 200 P HA 0.153 nan 4.420 nan 0.000 0.269 200 P C -0.448 176.960 177.300 0.180 0.000 1.215 200 P CA 0.299 63.491 63.100 0.155 0.000 0.780 200 P CB 1.410 33.173 31.700 0.107 0.000 0.898 201 I N 2.316 122.977 120.570 0.151 0.000 2.433 201 I HA 0.449 4.621 4.170 0.003 0.000 0.292 201 I C 0.835 177.021 176.117 0.116 0.000 1.001 201 I CA -0.752 60.630 61.300 0.137 0.000 1.119 201 I CB 1.702 39.795 38.000 0.155 0.000 1.289 201 I HN 0.363 nan 8.210 nan 0.000 0.438 202 R N 5.173 125.729 120.500 0.092 0.000 2.836 202 R HA 0.731 5.073 4.340 0.003 0.000 0.269 202 R C -3.199 173.145 176.300 0.074 0.000 1.010 202 R CA -2.034 54.114 56.100 0.080 0.000 0.930 202 R CB 1.489 31.829 30.300 0.066 0.000 1.218 202 R HN 0.098 nan 8.270 nan 0.000 0.473 203 P HA 0.219 nan 4.420 nan 0.000 0.274 203 P C -0.467 176.870 177.300 0.061 0.000 1.246 203 P CA -0.433 62.717 63.100 0.083 0.000 0.795 203 P CB 0.554 32.305 31.700 0.084 0.000 1.006 204 I N 1.309 121.919 120.570 0.067 0.000 2.312 204 I HA 0.039 4.211 4.170 0.003 0.000 0.291 204 I C 1.510 177.614 176.117 -0.021 0.000 1.031 204 I CA 0.153 61.443 61.300 -0.018 0.000 1.293 204 I CB 1.005 38.929 38.000 -0.126 0.000 1.403 204 I HN 0.405 nan 8.210 nan 0.000 0.484 205 S N 3.219 118.904 115.700 -0.025 0.000 2.406 205 S HA -0.112 4.360 4.470 0.003 0.000 0.224 205 S C 0.957 175.538 174.600 -0.032 0.000 1.030 205 S CA 0.438 58.647 58.200 0.015 0.000 0.958 205 S CB -0.224 62.996 63.200 0.033 0.000 0.811 205 S HN 0.759 nan 8.310 nan 0.000 0.489 206 D N 1.243 121.573 120.400 -0.117 0.000 2.413 206 D HA 0.273 4.914 4.640 0.003 0.000 0.237 206 D C -0.170 175.858 176.300 -0.453 0.000 1.171 206 D CA -0.078 53.800 54.000 -0.203 0.000 0.839 206 D CB -0.380 40.359 40.800 -0.101 0.000 0.950 206 D HN 0.371 nan 8.370 nan 0.000 0.499 207 L N 0.955 121.850 121.223 -0.547 0.000 2.446 207 L HA 0.362 4.704 4.340 0.003 0.000 0.268 207 L C -1.022 175.676 176.870 -0.285 0.000 0.975 207 L CA -0.717 53.834 54.840 -0.482 0.000 0.848 207 L CB 1.413 43.180 42.059 -0.487 0.000 1.225 207 L HN 0.056 nan 8.230 nan 0.000 0.410 208 H N 0.844 119.995 119.070 0.136 0.000 2.710 208 H HA 0.653 5.211 4.556 0.004 0.000 0.361 208 H C 0.474 175.911 175.328 0.182 0.000 1.175 208 H CA -0.563 55.569 56.048 0.141 0.000 1.206 208 H CB 1.415 31.233 29.762 0.094 0.000 1.750 208 H HN 0.577 nan 8.280 nan 0.000 0.553 209 G N -0.760 108.199 108.800 0.266 0.000 2.588 209 G HA2 0.438 4.400 3.960 0.003 0.000 0.278 209 G HA3 0.438 4.400 3.960 0.003 0.000 0.278 209 G C -0.936 174.077 174.900 0.189 0.000 1.307 209 G CA -0.277 44.923 45.100 0.166 0.000 1.016 209 G HN 0.959 nan 8.290 nan 0.000 0.503 210 H N -3.303 115.797 119.070 0.050 0.000 3.060 210 H HA 0.532 5.091 4.556 0.004 0.000 0.330 210 H C -0.281 175.097 175.328 0.084 0.000 1.305 210 H CA -0.495 55.552 56.048 -0.002 0.000 1.209 210 H CB 0.349 29.925 29.762 -0.310 0.000 1.913 210 H HN 0.669 nan 8.280 nan 0.000 0.534 211 S N 1.466 117.243 115.700 0.129 0.000 2.579 211 S HA 0.475 4.947 4.470 0.003 0.000 0.275 211 S C 0.040 174.651 174.600 0.017 0.000 1.345 211 S CA -0.537 57.539 58.200 -0.207 0.000 1.031 211 S CB 0.187 63.218 63.200 -0.281 0.000 0.892 211 S HN 0.549 nan 8.310 nan 0.000 0.529 212 I N 1.938 122.492 120.570 -0.026 0.000 2.509 212 I HA 0.444 4.616 4.170 0.003 0.000 0.293 212 I C 0.239 176.396 176.117 0.068 0.000 1.020 212 I CA -0.631 60.725 61.300 0.093 0.000 1.088 212 I CB 2.245 40.293 38.000 0.081 0.000 1.267 212 I HN 0.882 nan 8.210 nan 0.000 0.430 213 S N 3.596 119.335 115.700 0.066 0.000 2.798 213 S HA 0.424 4.896 4.470 0.003 0.000 0.312 213 S C -0.502 174.101 174.600 0.005 0.000 1.122 213 S CA -0.875 57.360 58.200 0.059 0.000 0.949 213 S CB 1.380 64.622 63.200 0.070 0.000 1.235 213 S HN 0.670 nan 8.310 nan 0.000 0.552 214 Q N -0.194 119.602 119.800 -0.005 0.000 2.274 214 Q HA 0.182 4.524 4.340 0.003 0.000 0.280 214 Q C -0.827 175.158 176.000 -0.024 0.000 1.047 214 Q CA 0.052 55.781 55.803 -0.125 0.000 0.907 214 Q CB -0.439 28.257 28.738 -0.069 0.000 1.171 214 Q HN 0.641 nan 8.270 nan 0.000 0.381 215 F N -0.423 119.493 119.950 -0.057 0.000 3.059 215 F HA -0.332 4.197 4.527 0.003 0.000 0.290 215 F C 0.588 176.360 175.800 -0.046 0.000 0.786 215 F CA 1.586 59.529 58.000 -0.097 0.000 1.060 215 F CB -1.940 36.999 39.000 -0.102 0.000 1.327 215 F HN 0.624 nan 8.300 nan 0.000 0.409 216 R N 0.300 120.856 120.500 0.094 0.000 2.412 216 R HA 0.687 5.029 4.340 0.003 0.000 0.304 216 R C 0.663 177.008 176.300 0.075 0.000 1.066 216 R CA 0.034 56.185 56.100 0.085 0.000 0.923 216 R CB 0.200 30.558 30.300 0.096 0.000 1.156 216 R HN 0.164 nan 8.270 nan 0.000 0.513 217 I N 0.476 121.076 120.570 0.050 0.000 2.248 217 I HA -0.145 4.027 4.170 0.003 0.000 0.248 217 I C 0.587 176.822 176.117 0.197 0.000 1.107 217 I CA 1.736 63.080 61.300 0.073 0.000 1.373 217 I CB -0.011 37.924 38.000 -0.109 0.000 1.055 217 I HN 0.762 nan 8.210 nan 0.000 0.418 218 H N -1.292 117.706 119.070 -0.121 0.000 2.469 218 H HA 0.333 4.891 4.556 0.003 0.000 0.342 218 H C 1.000 176.344 175.328 0.026 0.000 1.115 218 H CA -0.205 55.788 56.048 -0.091 0.000 1.204 218 H CB 1.495 31.155 29.762 -0.169 0.000 1.492 218 H HN 0.182 nan 8.280 nan 0.000 0.499 219 G N 2.435 111.325 108.800 0.149 0.000 2.496 219 G HA2 0.022 3.984 3.960 0.003 0.000 0.214 219 G HA3 0.022 3.984 3.960 0.003 0.000 0.214 219 G C 0.560 175.515 174.900 0.091 0.000 1.234 219 G CA 0.660 45.818 45.100 0.097 0.000 0.807 219 G HN 0.668 nan 8.290 nan 0.000 0.543 220 G N -0.321 108.534 108.800 0.091 0.000 2.723 220 G HA2 0.494 4.456 3.960 0.003 0.000 0.295 220 G HA3 0.494 4.456 3.960 0.003 0.000 0.295 220 G C -1.212 173.741 174.900 0.089 0.000 1.464 220 G CA -0.405 44.754 45.100 0.098 0.000 1.012 220 G HN 0.366 nan 8.290 nan 0.000 0.522 221 I N 1.260 121.895 120.570 0.108 0.000 2.441 221 I HA 0.715 4.887 4.170 0.003 0.000 0.295 221 I C -0.848 175.336 176.117 0.112 0.000 0.994 221 I CA -0.606 60.760 61.300 0.110 0.000 1.144 221 I CB 2.136 40.224 38.000 0.146 0.000 1.314 221 I HN 0.261 nan 8.210 nan 0.000 0.445 222 S N 7.663 123.387 115.700 0.039 0.000 2.437 222 S HA 0.585 5.057 4.470 0.003 0.000 0.305 222 S C -0.172 174.413 174.600 -0.025 0.000 1.109 222 S CA -0.518 57.684 58.200 0.004 0.000 1.099 222 S CB 0.983 64.094 63.200 -0.148 0.000 1.004 222 S HN 0.500 nan 8.310 nan 0.000 0.475 223 I N 6.381 126.981 120.570 0.050 0.000 2.306 223 I HA 0.298 4.469 4.170 0.003 0.000 0.288 223 I C -2.027 174.149 176.117 0.098 0.000 1.036 223 I CA -2.084 59.236 61.300 0.032 0.000 1.221 223 I CB 1.072 39.084 38.000 0.021 0.000 1.385 223 I HN 0.354 nan 8.210 nan 0.000 0.472 224 P HA 0.198 nan 4.420 nan 0.000 0.276 224 P C -0.089 177.296 177.300 0.142 0.000 1.261 224 P CA -0.471 62.743 63.100 0.190 0.000 0.800 224 P CB 1.484 33.247 31.700 0.105 0.000 1.066 225 A N 0.149 123.065 122.820 0.160 0.000 2.503 225 A HA 0.428 4.750 4.320 0.003 0.000 0.263 225 A C 0.527 178.163 177.584 0.087 0.000 1.258 225 A CA 0.022 52.125 52.037 0.110 0.000 0.936 225 A CB -0.447 18.627 19.000 0.124 0.000 1.070 225 A HN 0.432 nan 8.150 nan 0.000 0.522 226 V N -3.342 116.624 119.914 0.086 0.000 3.130 226 V HA 0.533 4.655 4.120 0.003 0.000 0.310 226 V C -0.604 175.519 176.094 0.049 0.000 1.158 226 V CA -1.416 60.922 62.300 0.063 0.000 1.029 226 V CB 1.581 33.441 31.823 0.062 0.000 1.057 226 V HN 0.121 nan 8.190 nan 0.000 0.436 227 N N 3.346 122.066 118.700 0.033 0.000 2.400 227 N HA 0.107 4.848 4.740 0.003 0.000 0.267 227 N C 0.513 176.036 175.510 0.022 0.000 1.208 227 N CA 0.373 53.436 53.050 0.021 0.000 0.951 227 N CB 0.242 38.737 38.487 0.014 0.000 1.227 227 N HN 0.925 nan 8.380 nan 0.000 0.488 228 N N 3.010 121.720 118.700 0.018 0.000 2.230 228 N HA -0.026 4.716 4.740 0.003 0.000 0.202 228 N C 0.802 176.314 175.510 0.003 0.000 1.119 228 N CA 0.658 53.718 53.050 0.016 0.000 0.851 228 N CB -0.200 38.298 38.487 0.017 0.000 0.990 228 N HN 0.569 nan 8.380 nan 0.000 0.497 229 R N -0.298 120.202 120.500 -0.001 0.000 3.989 229 R HA -0.192 4.150 4.340 0.003 0.000 0.377 229 R C -0.044 176.249 176.300 -0.011 0.000 1.158 229 R CA 1.380 57.477 56.100 -0.005 0.000 1.035 229 R CB -3.194 27.105 30.300 -0.001 0.000 1.557 229 R HN 0.586 nan 8.270 nan 0.000 0.551 230 D N 0.567 120.955 120.400 -0.020 0.000 2.352 230 D HA 0.241 4.883 4.640 0.003 0.000 0.245 230 D C 1.572 177.857 176.300 -0.026 0.000 1.224 230 D CA 0.782 54.765 54.000 -0.028 0.000 0.879 230 D CB 1.089 41.859 40.800 -0.051 0.000 1.057 230 D HN 0.570 nan 8.370 nan 0.000 0.491 231 T N -0.086 114.456 114.554 -0.019 0.000 3.129 231 T HA 0.014 4.366 4.350 0.003 0.000 0.251 231 T C 0.943 175.632 174.700 -0.019 0.000 1.117 231 T CA -0.272 61.817 62.100 -0.018 0.000 1.034 231 T CB -0.393 68.467 68.868 -0.013 0.000 0.968 231 T HN 0.250 nan 8.240 nan 0.000 0.526 232 T N 4.097 118.640 114.554 -0.018 0.000 2.765 232 T HA 0.011 4.363 4.350 0.003 0.000 0.275 232 T C 0.476 175.165 174.700 -0.018 0.000 1.007 232 T CA 0.373 62.466 62.100 -0.012 0.000 1.175 232 T CB 0.010 68.873 68.868 -0.009 0.000 0.993 232 T HN 0.466 nan 8.240 nan 0.000 0.510 233 R N 3.098 123.589 120.500 -0.014 0.000 2.500 233 R HA 0.451 4.793 4.340 0.003 0.000 0.275 233 R C 0.155 176.441 176.300 -0.025 0.000 1.051 233 R CA -0.846 55.238 56.100 -0.026 0.000 1.088 233 R CB 0.994 31.280 30.300 -0.023 0.000 1.063 233 R HN 0.536 nan 8.270 nan 0.000 0.511 234 I N 1.911 122.442 120.570 -0.066 0.000 2.496 234 I HA -0.018 4.154 4.170 0.003 0.000 0.285 234 I C 0.407 176.508 176.117 -0.028 0.000 1.080 234 I CA 0.349 61.590 61.300 -0.099 0.000 1.404 234 I CB 0.777 38.614 38.000 -0.271 0.000 1.403 234 I HN 0.317 nan 8.210 nan 0.000 0.539 235 K N 3.843 124.294 120.400 0.085 0.000 2.087 235 K HA 0.608 4.930 4.320 0.003 0.000 0.255 235 K C 0.346 176.997 176.600 0.085 0.000 0.988 235 K CA -0.534 55.801 56.287 0.079 0.000 0.915 235 K CB 1.543 34.097 32.500 0.090 0.000 1.043 235 K HN 0.820 nan 8.250 nan 0.000 0.457 236 G N -0.595 108.210 108.800 0.009 0.000 2.535 236 G HA2 0.398 4.360 3.960 0.003 0.000 0.303 236 G HA3 0.398 4.360 3.960 0.003 0.000 0.303 236 G C -0.781 174.068 174.900 -0.084 0.000 1.237 236 G CA -0.506 44.565 45.100 -0.049 0.000 0.986 236 G HN 0.759 nan 8.290 nan 0.000 0.494 237 D N -1.335 118.951 120.400 -0.190 0.000 2.689 237 D HA -0.112 4.529 4.640 0.003 0.000 0.237 237 D C 0.007 176.169 176.300 -0.231 0.000 1.148 237 D CA 1.487 55.366 54.000 -0.201 0.000 0.656 237 D CB -1.007 39.774 40.800 -0.032 0.000 1.050 237 D HN 0.375 nan 8.370 nan 0.000 0.426 238 S N -0.862 114.556 115.700 -0.471 0.000 2.550 238 S HA 0.670 5.142 4.470 0.003 0.000 0.270 238 S C -0.771 173.513 174.600 -0.527 0.000 1.145 238 S CA -0.802 57.181 58.200 -0.362 0.000 0.852 238 S CB 1.205 64.238 63.200 -0.279 0.000 1.119 238 S HN 0.122 nan 8.310 nan 0.000 0.465 239 F N 1.805 121.617 119.950 -0.229 0.000 2.399 239 F HA 0.591 5.120 4.527 0.003 0.000 0.334 239 F C -0.558 174.955 175.800 -0.478 0.000 1.097 239 F CA -0.246 57.675 58.000 -0.133 0.000 1.076 239 F CB 0.953 39.952 39.000 -0.002 0.000 1.162 239 F HN 0.457 nan 8.300 nan 0.000 0.495 240 Y N 1.205 121.598 120.300 0.155 0.000 2.406 240 Y HA 0.584 5.136 4.550 0.003 0.000 0.340 240 Y C -0.234 175.629 175.900 -0.062 0.000 0.975 240 Y CA -1.360 56.739 58.100 -0.001 0.000 1.056 240 Y CB 1.839 40.277 38.460 -0.036 0.000 1.210 240 Y HN 0.626 nan 8.280 nan 0.000 0.448 241 A N 2.998 125.722 122.820 -0.159 0.000 2.279 241 A HA 0.550 4.872 4.320 0.003 0.000 0.306 241 A C -0.639 176.860 177.584 -0.141 0.000 1.300 241 A CA -0.595 51.310 52.037 -0.219 0.000 0.925 241 A CB 0.087 18.778 19.000 -0.515 0.000 1.152 241 A HN 0.685 nan 8.150 nan 0.000 0.544 242 V N 2.511 122.419 119.914 -0.010 0.000 2.383 242 V HA 0.642 4.764 4.120 0.003 0.000 0.275 242 V C -0.322 175.772 176.094 0.001 0.000 1.036 242 V CA -0.230 62.074 62.300 0.007 0.000 0.889 242 V CB 1.027 32.861 31.823 0.019 0.000 0.985 242 V HN 0.916 nan 8.190 nan 0.000 0.459 243 E N 4.397 124.596 120.200 -0.002 0.000 2.246 243 E HA 0.680 5.032 4.350 0.003 0.000 0.266 243 E C -0.898 175.658 176.600 -0.074 0.000 0.880 243 E CA -0.498 55.865 56.400 -0.062 0.000 0.762 243 E CB 2.017 31.737 29.700 0.033 0.000 1.180 243 E HN 1.016 nan 8.360 nan 0.000 0.416 244 T N 0.838 115.263 114.554 -0.215 0.000 2.912 244 T HA 0.614 4.966 4.350 0.003 0.000 0.299 244 T C -1.071 173.438 174.700 -0.319 0.000 1.052 244 T CA -0.665 61.360 62.100 -0.125 0.000 0.996 244 T CB 0.557 69.413 68.868 -0.020 0.000 1.070 244 T HN 0.218 nan 8.240 nan 0.000 0.465 245 F N 1.587 121.535 119.950 -0.002 0.000 2.493 245 F HA 0.734 5.264 4.527 0.005 0.000 0.329 245 F C 0.468 176.257 175.800 -0.017 0.000 1.126 245 F CA -0.819 57.166 58.000 -0.026 0.000 0.937 245 F CB 2.081 41.048 39.000 -0.054 0.000 1.146 245 F HN 0.988 nan 8.300 nan 0.000 0.442 246 A N 2.192 125.086 122.820 0.123 0.000 2.304 246 A HA 0.742 5.064 4.320 0.003 0.000 0.323 246 A C -0.391 177.231 177.584 0.064 0.000 1.195 246 A CA -0.529 51.553 52.037 0.076 0.000 0.826 246 A CB 1.315 20.328 19.000 0.021 0.000 1.184 246 A HN 0.650 nan 8.150 nan 0.000 0.496 247 T N 0.043 114.628 114.554 0.051 0.000 2.893 247 T HA 0.472 4.823 4.350 0.003 0.000 0.293 247 T C 1.019 175.733 174.700 0.022 0.000 1.027 247 T CA 0.326 62.437 62.100 0.018 0.000 0.988 247 T CB 1.225 70.092 68.868 -0.003 0.000 1.043 247 T HN 1.017 nan 8.240 nan 0.000 0.461 248 T N 1.003 115.547 114.554 -0.015 0.000 3.129 248 T HA 0.326 4.678 4.350 0.003 0.000 0.251 248 T C 1.133 175.815 174.700 -0.031 0.000 1.117 248 T CA 0.268 62.366 62.100 -0.004 0.000 1.034 248 T CB -0.175 68.625 68.868 -0.113 0.000 0.968 248 T HN 0.648 nan 8.240 nan 0.000 0.526 249 G N 1.774 110.544 108.800 -0.050 0.000 2.509 249 G HA2 0.358 4.320 3.960 0.003 0.000 0.269 249 G HA3 0.358 4.320 3.960 0.003 0.000 0.269 249 G C 0.768 175.665 174.900 -0.005 0.000 1.416 249 G CA -0.391 44.678 45.100 -0.051 0.000 1.052 249 G HN 0.419 nan 8.290 nan 0.000 0.542 250 K N -1.298 119.094 120.400 -0.013 0.000 2.439 250 K HA 0.207 4.528 4.320 0.003 0.000 0.197 250 K C 1.348 177.946 176.600 -0.003 0.000 1.041 250 K CA 0.956 57.243 56.287 0.001 0.000 0.970 250 K CB -0.094 32.401 32.500 -0.007 0.000 0.773 250 K HN 1.295 nan 8.250 nan 0.000 0.479 251 G N 1.146 109.936 108.800 -0.017 0.000 2.147 251 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 251 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 251 G C -0.025 174.852 174.900 -0.039 0.000 1.005 251 G CA 0.424 45.513 45.100 -0.018 0.000 0.713 251 G HN 0.741 nan 8.290 nan 0.000 0.515 252 S N -1.295 114.371 115.700 -0.057 0.000 2.651 252 S HA 0.898 5.370 4.470 0.003 0.000 0.279 252 S C -0.625 173.916 174.600 -0.098 0.000 1.148 252 S CA -0.356 57.800 58.200 -0.074 0.000 0.837 252 S CB 2.651 65.823 63.200 -0.046 0.000 1.138 252 S HN 1.628 nan 8.310 nan 0.000 0.478 253 I N -1.728 118.773 120.570 -0.113 0.000 3.042 253 I HA 0.906 5.078 4.170 0.003 0.000 0.310 253 I C -1.551 174.509 176.117 -0.096 0.000 1.117 253 I CA -0.833 60.391 61.300 -0.127 0.000 1.003 253 I CB 1.405 39.290 38.000 -0.192 0.000 1.228 253 I HN 0.698 nan 8.210 nan 0.000 0.443 254 D N 0.734 121.080 120.400 -0.090 0.000 2.819 254 D HA 0.463 5.105 4.640 0.003 0.000 0.232 254 D C -1.601 174.658 176.300 -0.069 0.000 1.160 254 D CA -0.466 53.493 54.000 -0.068 0.000 0.858 254 D CB 1.425 42.192 40.800 -0.054 0.000 1.610 254 D HN 0.494 nan 8.370 nan 0.000 0.481 255 D N 1.214 121.580 120.400 -0.057 0.000 2.423 255 D HA 0.282 4.923 4.640 0.003 0.000 0.238 255 D C -0.022 176.254 176.300 -0.041 0.000 1.142 255 D CA 0.289 54.258 54.000 -0.051 0.000 0.884 255 D CB 0.700 41.469 40.800 -0.052 0.000 1.199 255 D HN 0.173 nan 8.370 nan 0.000 0.438 256 R N 1.588 122.069 120.500 -0.030 0.000 2.698 256 R HA 0.425 4.767 4.340 0.003 0.000 0.275 256 R C -2.577 173.725 176.300 0.003 0.000 1.001 256 R CA -1.747 54.345 56.100 -0.014 0.000 0.896 256 R CB 1.863 32.157 30.300 -0.011 0.000 1.218 256 R HN 0.214 nan 8.270 nan 0.000 0.462 257 P HA 0.090 nan 4.420 nan 0.000 0.271 257 P C -2.454 174.887 177.300 0.068 0.000 1.244 257 P CA -0.939 62.179 63.100 0.030 0.000 0.793 257 P CB 0.033 31.751 31.700 0.030 0.000 0.984 258 P HA 0.164 nan 4.420 nan 0.000 0.294 258 P C -0.888 176.429 177.300 0.030 0.000 1.294 258 P CA -0.407 62.732 63.100 0.065 0.000 0.827 258 P CB 0.768 32.513 31.700 0.075 0.000 0.992 259 C N 3.205 122.514 119.300 0.015 0.000 2.415 259 C HA 0.395 4.857 4.460 0.003 0.000 0.369 259 C C 1.612 176.589 174.990 -0.022 0.000 1.279 259 C CA 0.442 59.406 59.018 -0.091 0.000 1.886 259 C CB -0.822 26.797 27.740 -0.202 0.000 2.468 259 C HN 0.706 nan 8.230 nan 0.000 0.553 260 S N 2.612 118.275 115.700 -0.062 0.000 2.687 260 S HA 0.252 4.724 4.470 0.003 0.000 0.247 260 S C -0.280 174.359 174.600 0.066 0.000 1.050 260 S CA -0.092 58.175 58.200 0.111 0.000 1.063 260 S CB -0.174 63.047 63.200 0.035 0.000 1.039 260 S HN 0.868 nan 8.310 nan 0.000 0.580 261 H N 0.539 119.314 119.070 -0.493 0.000 2.539 261 H HA 0.719 5.277 4.556 0.003 0.000 0.332 261 H C -1.218 173.647 175.328 -0.771 0.000 1.031 261 H CA -0.994 54.800 56.048 -0.424 0.000 1.206 261 H CB 0.585 30.145 29.762 -0.337 0.000 1.446 261 H HN 0.240 nan 8.280 nan 0.000 0.496 262 F N 1.243 120.983 119.950 -0.350 0.000 2.603 262 F HA 0.664 5.191 4.527 0.000 0.000 0.317 262 F C -0.559 174.959 175.800 -0.471 0.000 1.066 262 F CA -1.120 56.626 58.000 -0.422 0.000 0.941 262 F CB 1.779 40.413 39.000 -0.609 0.000 1.291 262 F HN 0.148 nan 8.300 nan 0.000 0.472 263 V N 2.352 122.341 119.914 0.125 0.000 2.760 263 V HA 0.304 4.426 4.120 0.003 0.000 0.309 263 V C -0.726 175.568 176.094 0.332 0.000 1.077 263 V CA -0.971 61.472 62.300 0.238 0.000 0.910 263 V CB 2.106 34.045 31.823 0.193 0.000 1.008 263 V HN 0.639 nan 8.190 nan 0.000 0.424 264 L N 3.896 125.344 121.223 0.375 0.000 2.615 264 L HA 0.109 4.451 4.340 0.003 0.000 0.284 264 L C 0.332 177.310 176.870 0.180 0.000 1.237 264 L CA 0.932 55.915 54.840 0.238 0.000 0.905 264 L CB -0.033 42.074 42.059 0.080 0.000 1.149 264 L HN 0.820 nan 8.230 nan 0.000 0.499 265 N N 2.097 120.911 118.700 0.190 0.000 2.527 265 N HA 0.177 4.918 4.740 0.003 0.000 0.236 265 N C 0.677 176.241 175.510 0.089 0.000 0.999 265 N CA 0.249 53.398 53.050 0.166 0.000 0.935 265 N CB 0.850 39.446 38.487 0.182 0.000 1.132 265 N HN 0.744 nan 8.380 nan 0.000 0.511 266 T N -0.106 114.399 114.554 -0.081 0.000 3.072 266 T HA 0.033 4.385 4.350 0.003 0.000 0.266 266 T C 0.385 174.770 174.700 -0.526 0.000 1.127 266 T CA 0.927 62.830 62.100 -0.329 0.000 1.107 266 T CB -0.422 68.141 68.868 -0.508 0.000 0.910 266 T HN 0.351 nan 8.240 nan 0.000 0.513 267 Y N 1.200 121.541 120.300 0.069 0.000 2.534 267 Y HA 0.637 5.188 4.550 0.002 0.000 0.329 267 Y C 0.184 176.115 175.900 0.052 0.000 1.154 267 Y CA -1.617 56.514 58.100 0.052 0.000 1.192 267 Y CB 0.929 39.413 38.460 0.040 0.000 1.275 267 Y HN 0.068 nan 8.280 nan 0.000 0.491 268 K N 0.368 120.881 120.400 0.188 0.000 6.438 268 K HA 0.012 4.334 4.320 0.003 0.000 0.670 268 K C -1.850 174.773 176.600 0.037 0.000 2.469 268 K CA 0.487 56.831 56.287 0.096 0.000 1.912 268 K CB -1.267 31.289 32.500 0.093 0.000 2.814 268 K HN 1.069 nan 8.250 nan 0.000 0.250 269 S N 3.801 119.498 115.700 -0.005 0.000 2.653 269 S HA 0.775 5.246 4.470 0.003 0.000 0.268 269 S C -1.021 173.536 174.600 -0.071 0.000 1.153 269 S CA -1.092 57.085 58.200 -0.038 0.000 1.036 269 S CB 1.542 64.739 63.200 -0.006 0.000 1.103 269 S HN 0.676 nan 8.310 nan 0.000 0.466 270 R N 1.268 121.688 120.500 -0.134 0.000 2.584 270 R HA 0.402 4.744 4.340 0.003 0.000 0.276 270 R C -1.324 174.846 176.300 -0.216 0.000 1.046 270 R CA -0.721 55.290 56.100 -0.148 0.000 0.906 270 R CB 2.068 32.276 30.300 -0.154 0.000 1.215 270 R HN 0.581 nan 8.270 nan 0.000 0.449 271 K N 4.566 124.824 120.400 -0.237 0.000 2.312 271 K HA 0.250 4.572 4.320 0.003 0.000 0.287 271 K C -0.486 175.763 176.600 -0.585 0.000 1.062 271 K CA -0.100 55.955 56.287 -0.387 0.000 0.934 271 K CB 0.384 32.644 32.500 -0.400 0.000 1.027 271 K HN 0.524 nan 8.250 nan 0.000 0.478 272 L N 4.813 125.728 121.223 -0.514 0.000 2.334 272 L HA 0.284 4.625 4.340 0.003 0.000 0.277 272 L C 0.620 177.175 176.870 -0.524 0.000 1.075 272 L CA -0.391 54.200 54.840 -0.415 0.000 0.804 272 L CB 0.587 42.503 42.059 -0.239 0.000 1.174 272 L HN 0.633 nan 8.230 nan 0.000 0.438 273 F N -0.795 119.139 119.950 -0.028 0.000 2.711 273 F HA 0.130 4.658 4.527 0.002 0.000 0.296 273 F C 1.251 177.044 175.800 -0.012 0.000 1.096 273 F CA -0.377 57.613 58.000 -0.017 0.000 1.280 273 F CB 0.203 39.194 39.000 -0.016 0.000 1.060 273 F HN 0.462 nan 8.300 nan 0.000 0.608 274 N N 1.669 120.458 118.700 0.147 0.000 2.442 274 N HA -0.030 4.712 4.740 0.003 0.000 0.265 274 N C 1.273 176.814 175.510 0.051 0.000 1.138 274 N CA 0.324 53.426 53.050 0.087 0.000 0.956 274 N CB 1.345 39.870 38.487 0.063 0.000 1.067 274 N HN 0.108 nan 8.380 nan 0.000 0.474 275 K N 2.726 123.154 120.400 0.046 0.000 2.211 275 K HA -0.116 4.206 4.320 0.003 0.000 0.204 275 K C 0.816 177.429 176.600 0.023 0.000 1.047 275 K CA 1.419 57.725 56.287 0.032 0.000 0.935 275 K CB -0.413 32.104 32.500 0.028 0.000 0.728 275 K HN 0.580 nan 8.250 nan 0.000 0.452 276 D N 0.784 121.195 120.400 0.019 0.000 2.162 276 D HA 0.105 4.747 4.640 0.003 0.000 0.203 276 D C 2.067 178.378 176.300 0.019 0.000 0.967 276 D CA 1.281 55.288 54.000 0.013 0.000 0.840 276 D CB -0.187 40.617 40.800 0.006 0.000 0.972 276 D HN 0.317 nan 8.370 nan 0.000 0.482 277 L N 0.627 121.862 121.223 0.021 0.000 2.017 277 L HA -0.129 4.213 4.340 0.003 0.000 0.208 277 L C 2.578 179.478 176.870 0.049 0.000 1.073 277 L CA 0.818 55.673 54.840 0.025 0.000 0.745 277 L CB -0.449 41.609 42.059 -0.001 0.000 0.894 277 L HN -0.001 nan 8.230 nan 0.000 0.432 278 I N 0.639 121.229 120.570 0.033 0.000 2.151 278 I HA -0.341 3.831 4.170 0.003 0.000 0.243 278 I C 2.765 178.929 176.117 0.080 0.000 1.080 278 I CA 1.920 63.250 61.300 0.050 0.000 1.339 278 I CB -0.420 37.593 38.000 0.022 0.000 1.039 278 I HN 0.403 nan 8.210 nan 0.000 0.409 279 K N 0.767 121.197 120.400 0.051 0.000 2.155 279 K HA -0.049 4.273 4.320 0.003 0.000 0.203 279 K C 1.947 178.580 176.600 0.055 0.000 1.052 279 K CA 1.058 57.371 56.287 0.043 0.000 0.948 279 K CB -0.493 32.016 32.500 0.016 0.000 0.728 279 K HN 0.115 nan 8.250 nan 0.000 0.448 280 V N 1.170 121.115 119.914 0.051 0.000 2.261 280 V HA -0.260 3.862 4.120 0.003 0.000 0.246 280 V C 2.317 178.460 176.094 0.082 0.000 1.047 280 V CA 1.864 64.192 62.300 0.047 0.000 1.015 280 V CB -0.735 31.107 31.823 0.032 0.000 0.642 280 V HN 0.327 nan 8.190 nan 0.000 0.446 281 Y N 1.317 121.609 120.300 -0.013 0.000 2.128 281 Y HA -0.289 4.262 4.550 0.003 0.000 0.284 281 Y C 2.588 178.463 175.900 -0.042 0.000 1.154 281 Y CA 2.351 60.436 58.100 -0.026 0.000 1.149 281 Y CB -0.317 38.127 38.460 -0.028 0.000 0.976 281 Y HN 0.379 nan 8.280 nan 0.000 0.505 282 E N -0.097 120.098 120.200 -0.009 0.000 2.038 282 E HA -0.293 4.059 4.350 0.003 0.000 0.195 282 E C 2.121 178.632 176.600 -0.148 0.000 1.000 282 E CA 1.926 58.272 56.400 -0.090 0.000 0.803 282 E CB -1.019 28.688 29.700 0.010 0.000 0.750 282 E HN 0.486 nan 8.360 nan 0.000 0.448 283 F N 0.109 119.937 119.950 -0.203 0.000 2.091 283 F HA -0.220 4.309 4.527 0.003 0.000 0.299 283 F C 2.054 177.656 175.800 -0.330 0.000 1.103 283 F CA 1.699 59.547 58.000 -0.253 0.000 1.228 283 F CB -0.398 38.456 39.000 -0.244 0.000 0.984 283 F HN -0.020 nan 8.300 nan 0.000 0.477 284 V N 0.476 120.238 119.914 -0.253 0.000 2.295 284 V HA -0.312 3.810 4.120 0.003 0.000 0.246 284 V C 2.480 178.281 176.094 -0.488 0.000 1.049 284 V CA 2.283 64.314 62.300 -0.448 0.000 1.024 284 V CB -0.736 30.815 31.823 -0.454 0.000 0.648 284 V HN 0.290 nan 8.190 nan 0.000 0.447 285 K N -0.294 119.792 120.400 -0.523 0.000 2.032 285 K HA -0.226 4.096 4.320 0.003 0.000 0.209 285 K C 1.776 178.136 176.600 -0.399 0.000 1.048 285 K CA 2.070 58.064 56.287 -0.488 0.000 0.927 285 K CB -0.136 32.026 32.500 -0.562 0.000 0.712 285 K HN 0.455 nan 8.250 nan 0.000 0.441 286 D N -1.238 118.915 120.400 -0.411 0.000 2.301 286 D HA -0.035 4.607 4.640 0.003 0.000 0.206 286 D C 1.673 177.705 176.300 -0.446 0.000 0.979 286 D CA 0.685 54.466 54.000 -0.364 0.000 0.874 286 D CB 0.423 41.052 40.800 -0.286 0.000 0.968 286 D HN 0.073 nan 8.370 nan 0.000 0.510 287 S N -0.823 114.475 115.700 -0.670 0.000 2.566 287 S HA 0.143 4.615 4.470 0.003 0.000 0.234 287 S C 1.734 175.991 174.600 -0.572 0.000 1.075 287 S CA -0.073 57.682 58.200 -0.742 0.000 0.926 287 S CB 0.114 62.507 63.200 -1.346 0.000 0.811 287 S HN 0.045 nan 8.310 nan 0.000 0.518 288 L N 0.936 121.820 121.223 -0.565 0.000 2.354 288 L HA 0.361 4.703 4.340 0.003 0.000 0.212 288 L C 1.917 178.610 176.870 -0.294 0.000 1.091 288 L CA 0.378 55.018 54.840 -0.332 0.000 0.828 288 L CB -1.086 40.822 42.059 -0.251 0.000 0.973 288 L HN 0.533 nan 8.230 nan 0.000 0.461 289 G N 1.486 110.088 108.800 -0.329 0.000 2.622 289 G HA2 -0.444 3.518 3.960 0.003 0.000 0.307 289 G HA3 -0.444 3.518 3.960 0.003 0.000 0.307 289 G C 0.807 175.621 174.900 -0.142 0.000 1.226 289 G CA 0.819 45.754 45.100 -0.276 0.000 0.997 289 G HN 0.360 nan 8.290 nan 0.000 0.551 290 T N -0.279 114.222 114.554 -0.089 0.000 3.188 290 T HA 0.553 4.905 4.350 0.003 0.000 0.250 290 T C 1.161 175.912 174.700 0.086 0.000 1.077 290 T CA 0.470 62.584 62.100 0.023 0.000 0.967 290 T CB -0.207 68.685 68.868 0.040 0.000 1.006 290 T HN 0.569 nan 8.240 nan 0.000 0.552 291 L N 2.376 123.650 121.223 0.085 0.000 2.453 291 L HA 0.312 4.654 4.340 0.003 0.000 0.272 291 L C -2.187 174.842 176.870 0.264 0.000 1.182 291 L CA -2.108 52.820 54.840 0.146 0.000 0.858 291 L CB 0.255 42.381 42.059 0.112 0.000 1.120 291 L HN 0.043 nan 8.230 nan 0.000 0.474 292 P HA 0.246 nan 4.420 nan 0.000 0.275 292 P C -1.071 176.451 177.300 0.369 0.000 1.227 292 P CA -0.089 63.131 63.100 0.200 0.000 0.781 292 P CB 0.628 32.348 31.700 0.033 0.000 0.906 293 F N -1.138 118.951 119.950 0.231 0.000 2.692 293 F HA 0.829 5.358 4.527 0.004 0.000 0.320 293 F C -0.597 175.321 175.800 0.197 0.000 1.123 293 F CA -1.166 57.041 58.000 0.345 0.000 0.961 293 F CB 0.970 40.175 39.000 0.341 0.000 1.383 293 F HN 0.321 nan 8.300 nan 0.000 0.483 294 S N -1.234 114.550 115.700 0.140 0.000 2.634 294 S HA 0.603 5.075 4.470 0.003 0.000 0.296 294 S C -2.638 172.073 174.600 0.185 0.000 1.104 294 S CA -1.651 56.543 58.200 -0.010 0.000 0.920 294 S CB 2.091 65.087 63.200 -0.341 0.000 1.111 294 S HN 0.416 nan 8.310 nan 0.000 0.493 295 P HA -0.067 nan 4.420 nan 0.000 0.216 295 P C 1.411 178.765 177.300 0.090 0.000 1.150 295 P CA 1.197 64.364 63.100 0.111 0.000 0.843 295 P CB 0.046 31.780 31.700 0.057 0.000 0.787 296 R N -1.636 118.878 120.500 0.023 0.000 2.096 296 R HA -0.156 4.186 4.340 0.003 0.000 0.235 296 R C 2.350 178.737 176.300 0.146 0.000 1.127 296 R CA 1.162 57.284 56.100 0.036 0.000 0.968 296 R CB -0.787 29.498 30.300 -0.024 0.000 0.861 296 R HN 0.354 nan 8.270 nan 0.000 0.440 297 H N 0.736 119.898 119.070 0.153 0.000 2.353 297 H HA -0.131 4.428 4.556 0.004 0.000 0.298 297 H C 2.065 177.552 175.328 0.265 0.000 1.103 297 H CA 1.281 57.446 56.048 0.195 0.000 1.293 297 H CB -0.274 29.649 29.762 0.268 0.000 1.372 297 H HN 0.183 nan 8.280 nan 0.000 0.501 298 L N -0.013 121.421 121.223 0.353 0.000 2.240 298 L HA -0.086 4.256 4.340 0.003 0.000 0.211 298 L C 1.723 178.669 176.870 0.128 0.000 1.106 298 L CA 0.792 55.756 54.840 0.207 0.000 0.793 298 L CB -0.175 41.939 42.059 0.091 0.000 0.927 298 L HN 0.074 nan 8.230 nan 0.000 0.446 299 D N -0.654 119.817 120.400 0.118 0.000 2.269 299 D HA -0.188 4.453 4.640 0.003 0.000 0.208 299 D C 1.818 178.139 176.300 0.035 0.000 0.963 299 D CA 0.744 54.775 54.000 0.052 0.000 0.864 299 D CB -0.076 40.750 40.800 0.043 0.000 0.936 299 D HN 0.267 nan 8.370 nan 0.000 0.505 300 Y N 0.459 120.722 120.300 -0.062 0.000 2.114 300 Y HA -0.325 4.227 4.550 0.002 0.000 0.282 300 Y C 1.522 177.233 175.900 -0.316 0.000 1.165 300 Y CA 1.710 59.686 58.100 -0.206 0.000 1.148 300 Y CB -0.522 37.754 38.460 -0.306 0.000 0.972 300 Y HN 0.031 nan 8.280 nan 0.000 0.504 301 Y N 0.180 120.433 120.300 -0.078 0.000 2.583 301 Y HA 0.155 4.706 4.550 0.002 0.000 0.293 301 Y C 1.904 177.661 175.900 -0.239 0.000 1.157 301 Y CA 0.485 58.451 58.100 -0.224 0.000 1.315 301 Y CB -0.472 37.789 38.460 -0.332 0.000 1.021 301 Y HN 0.257 nan 8.280 nan 0.000 0.536 302 G N 0.929 109.677 108.800 -0.087 0.000 2.323 302 G HA2 -0.308 3.654 3.960 0.003 0.000 0.292 302 G HA3 -0.308 3.654 3.960 0.003 0.000 0.292 302 G C 0.854 175.708 174.900 -0.077 0.000 1.040 302 G CA 0.557 45.608 45.100 -0.082 0.000 0.942 302 G HN 0.497 nan 8.290 nan 0.000 0.506 303 L N -1.899 119.262 121.223 -0.103 0.000 2.079 303 L HA 0.000 4.342 4.340 0.003 0.000 0.210 303 L C 1.249 178.075 176.870 -0.073 0.000 1.081 303 L CA 1.129 55.892 54.840 -0.128 0.000 0.752 303 L CB -0.290 41.650 42.059 -0.199 0.000 0.896 303 L HN 0.278 nan 8.230 nan 0.000 0.433 304 V N -0.396 119.486 119.914 -0.053 0.000 2.656 304 V HA 0.195 4.317 4.120 0.003 0.000 0.307 304 V C 0.005 176.083 176.094 -0.028 0.000 1.051 304 V CA -1.156 61.124 62.300 -0.033 0.000 0.893 304 V CB 2.025 33.833 31.823 -0.024 0.000 0.999 304 V HN 0.038 nan 8.190 nan 0.000 0.426 305 K N 2.640 123.027 120.400 -0.022 0.000 2.430 305 K HA 0.334 4.656 4.320 0.003 0.000 0.280 305 K C 1.149 177.740 176.600 -0.014 0.000 1.063 305 K CA 1.240 57.516 56.287 -0.018 0.000 1.071 305 K CB 0.057 32.549 32.500 -0.014 0.000 0.899 305 K HN 1.160 nan 8.250 nan 0.000 0.473 306 G N 2.104 110.895 108.800 -0.015 0.000 2.175 306 G HA2 -0.167 3.795 3.960 0.003 0.000 0.244 306 G HA3 -0.167 3.795 3.960 0.003 0.000 0.244 306 G C 0.355 175.250 174.900 -0.008 0.000 0.982 306 G CA -0.189 44.906 45.100 -0.010 0.000 0.641 306 G HN 1.243 nan 8.290 nan 0.000 0.527 307 G N -1.538 107.255 108.800 -0.012 0.000 2.629 307 G HA2 0.377 4.338 3.960 0.003 0.000 0.686 307 G HA3 0.377 4.338 3.960 0.003 0.000 0.686 307 G C 0.659 175.554 174.900 -0.008 0.000 1.232 307 G CA 0.821 45.916 45.100 -0.008 0.000 0.803 307 G HN 1.909 nan 8.290 nan 0.000 0.638 308 S N -0.106 115.591 115.700 -0.004 0.000 2.575 308 S HA 0.201 4.673 4.470 0.003 0.000 0.215 308 S C 2.222 176.812 174.600 -0.016 0.000 0.966 308 S CA 1.184 59.379 58.200 -0.008 0.000 0.911 308 S CB 0.273 63.472 63.200 -0.002 0.000 0.780 308 S HN 1.538 nan 8.310 nan 0.000 0.514 309 L N 2.180 123.398 121.223 -0.009 0.000 2.013 309 L HA -0.040 4.302 4.340 0.003 0.000 0.212 309 L C 2.303 179.158 176.870 -0.026 0.000 1.073 309 L CA 1.892 56.722 54.840 -0.015 0.000 0.753 309 L CB -0.687 41.377 42.059 0.009 0.000 0.890 309 L HN 0.233 nan 8.230 nan 0.000 0.432 310 K N -1.240 119.153 120.400 -0.012 0.000 2.057 310 K HA -0.101 4.221 4.320 0.003 0.000 0.206 310 K C 2.092 178.682 176.600 -0.017 0.000 1.050 310 K CA 1.467 57.749 56.287 -0.008 0.000 0.935 310 K CB -0.210 32.290 32.500 0.000 0.000 0.715 310 K HN 0.315 nan 8.250 nan 0.000 0.439 311 S N 0.802 116.490 115.700 -0.020 0.000 2.370 311 S HA -0.126 4.346 4.470 0.003 0.000 0.226 311 S C 2.098 176.674 174.600 -0.041 0.000 1.033 311 S CA 1.248 59.437 58.200 -0.018 0.000 1.011 311 S CB -0.216 62.979 63.200 -0.008 0.000 0.852 311 S HN 0.047 nan 8.310 nan 0.000 0.457 312 V N 2.477 122.336 119.914 -0.091 0.000 2.343 312 V HA -0.211 3.911 4.120 0.003 0.000 0.247 312 V C 1.890 177.836 176.094 -0.246 0.000 1.051 312 V CA 1.759 63.927 62.300 -0.221 0.000 1.036 312 V CB -0.947 30.625 31.823 -0.419 0.000 0.654 312 V HN 0.499 nan 8.190 nan 0.000 0.451 313 N N -0.225 118.390 118.700 -0.141 0.000 2.142 313 N HA -0.158 4.584 4.740 0.003 0.000 0.186 313 N C 1.740 177.250 175.510 0.001 0.000 1.023 313 N CA 0.984 54.017 53.050 -0.029 0.000 0.852 313 N CB -0.149 38.350 38.487 0.019 0.000 0.998 313 N HN 0.275 nan 8.380 nan 0.000 0.424 314 L N 1.274 122.492 121.223 -0.009 0.000 2.027 314 L HA -0.055 4.287 4.340 0.003 0.000 0.206 314 L C 1.867 178.738 176.870 0.002 0.000 1.074 314 L CA 1.275 56.117 54.840 0.002 0.000 0.745 314 L CB -0.434 41.626 42.059 0.002 0.000 0.898 314 L HN 0.204 nan 8.230 nan 0.000 0.433 315 L N -1.354 119.867 121.223 -0.004 0.000 2.043 315 L HA -0.283 4.058 4.340 0.003 0.000 0.212 315 L C 2.318 179.212 176.870 0.040 0.000 1.075 315 L CA 1.870 56.718 54.840 0.013 0.000 0.752 315 L CB -1.055 41.036 42.059 0.053 0.000 0.891 315 L HN 0.300 nan 8.230 nan 0.000 0.432 316 T N -0.742 113.842 114.554 0.051 0.000 2.777 316 T HA -0.147 4.205 4.350 0.003 0.000 0.266 316 T C 1.983 176.726 174.700 0.072 0.000 1.040 316 T CA 1.123 63.290 62.100 0.111 0.000 1.141 316 T CB -0.081 68.918 68.868 0.218 0.000 0.868 316 T HN 0.145 nan 8.240 nan 0.000 0.444 317 M N 0.816 120.446 119.600 0.050 0.000 2.159 317 M HA 0.077 4.559 4.480 0.003 0.000 0.263 317 M C 2.103 178.416 176.300 0.021 0.000 1.063 317 M CA 1.477 56.797 55.300 0.033 0.000 1.110 317 M CB -1.043 31.573 32.600 0.026 0.000 1.374 317 M HN 0.327 nan 8.290 nan 0.000 0.411 318 M N -0.827 118.780 119.600 0.011 0.000 2.659 318 M HA 0.114 4.596 4.480 0.003 0.000 0.243 318 M C 1.218 177.517 176.300 -0.001 0.000 1.111 318 M CA 0.703 56.000 55.300 -0.005 0.000 1.070 318 M CB -0.273 32.307 32.600 -0.033 0.000 1.525 318 M HN 0.538 nan 8.290 nan 0.000 0.517 319 G N 0.513 109.327 108.800 0.023 0.000 2.159 319 G HA2 -0.257 3.704 3.960 0.003 0.000 0.256 319 G HA3 -0.257 3.704 3.960 0.003 0.000 0.256 319 G C 0.641 175.578 174.900 0.061 0.000 0.977 319 G CA 0.109 45.232 45.100 0.039 0.000 0.652 319 G HN 0.485 nan 8.290 nan 0.000 0.531 320 L N -0.562 120.693 121.223 0.054 0.000 2.418 320 L HA 0.399 4.741 4.340 0.003 0.000 0.218 320 L C 1.211 178.214 176.870 0.222 0.000 1.125 320 L CA 0.566 55.464 54.840 0.096 0.000 0.835 320 L CB -0.038 41.988 42.059 -0.056 0.000 0.953 320 L HN 0.225 nan 8.230 nan 0.000 0.454 321 L N -1.170 120.172 121.223 0.199 0.000 2.370 321 L HA 0.441 4.783 4.340 0.003 0.000 0.266 321 L C -0.499 176.494 176.870 0.206 0.000 1.002 321 L CA -0.506 54.487 54.840 0.255 0.000 0.818 321 L CB 2.175 44.418 42.059 0.306 0.000 1.325 321 L HN -0.242 nan 8.230 nan 0.000 0.418 322 T N 2.718 117.387 114.554 0.191 0.000 2.749 322 T HA 0.394 4.746 4.350 0.003 0.000 0.287 322 T C -2.562 172.111 174.700 -0.045 0.000 0.970 322 T CA -1.248 60.876 62.100 0.040 0.000 0.980 322 T CB 1.305 70.189 68.868 0.027 0.000 0.924 322 T HN 0.307 nan 8.240 nan 0.000 0.456 323 P HA 0.338 nan 4.420 nan 0.000 0.282 323 P C -1.399 175.495 177.300 -0.676 0.000 1.249 323 P CA -0.691 62.138 63.100 -0.453 0.000 0.806 323 P CB 0.724 32.252 31.700 -0.287 0.000 0.984 324 Y N 2.853 122.865 120.300 -0.480 0.000 2.787 324 Y HA 0.286 4.838 4.550 0.005 0.000 0.352 324 Y C -1.889 173.790 175.900 -0.369 0.000 1.027 324 Y CA -2.309 55.555 58.100 -0.395 0.000 1.219 324 Y CB 1.142 39.274 38.460 -0.546 0.000 1.110 324 Y HN 0.277 nan 8.280 nan 0.000 0.614 325 P HA 0.120 nan 4.420 nan 0.000 0.272 325 P C -2.643 174.635 177.300 -0.038 0.000 1.230 325 P CA -1.635 61.391 63.100 -0.124 0.000 0.788 325 P CB 0.565 32.205 31.700 -0.099 0.000 0.949 326 P HA 0.050 nan 4.420 nan 0.000 0.266 326 P C -0.534 176.746 177.300 -0.032 0.000 1.186 326 P CA 0.859 63.972 63.100 0.021 0.000 0.767 326 P CB 0.197 31.967 31.700 0.116 0.000 0.820 327 L N 3.487 124.653 121.223 -0.095 0.000 2.325 327 L HA 0.417 4.759 4.340 0.003 0.000 0.281 327 L C 0.367 177.142 176.870 -0.158 0.000 1.004 327 L CA -0.215 54.537 54.840 -0.147 0.000 0.823 327 L CB 1.197 43.111 42.059 -0.241 0.000 1.236 327 L HN 0.319 nan 8.230 nan 0.000 0.415 328 N N 1.680 120.303 118.700 -0.128 0.000 2.314 328 N HA 0.231 4.973 4.740 0.003 0.000 0.294 328 N C -1.054 174.383 175.510 -0.121 0.000 1.029 328 N CA -0.751 52.225 53.050 -0.123 0.000 0.845 328 N CB 2.603 41.032 38.487 -0.097 0.000 1.321 328 N HN 0.564 nan 8.380 nan 0.000 0.481 329 D N 1.244 121.568 120.400 -0.126 0.000 2.376 329 D HA 0.196 4.838 4.640 0.003 0.000 0.268 329 D C 0.132 176.377 176.300 -0.092 0.000 1.252 329 D CA -0.338 53.598 54.000 -0.106 0.000 1.041 329 D CB 0.686 41.422 40.800 -0.106 0.000 1.109 329 D HN 0.391 nan 8.370 nan 0.000 0.552 330 I N -0.668 119.853 120.570 -0.083 0.000 2.754 330 I HA 0.138 4.310 4.170 0.003 0.000 0.285 330 I C 0.158 176.220 176.117 -0.092 0.000 1.166 330 I CA -0.484 60.770 61.300 -0.076 0.000 1.417 330 I CB 0.072 38.034 38.000 -0.063 0.000 1.382 330 I HN -0.019 nan 8.210 nan 0.000 0.588 331 D N 4.210 124.562 120.400 -0.080 0.000 2.488 331 D HA 0.324 4.965 4.640 0.003 0.000 0.238 331 D C 1.195 177.431 176.300 -0.105 0.000 1.138 331 D CA 1.569 55.518 54.000 -0.085 0.000 0.873 331 D CB 0.970 41.731 40.800 -0.064 0.000 1.183 331 D HN 1.025 nan 8.370 nan 0.000 0.458 332 G N 1.053 109.781 108.800 -0.119 0.000 2.241 332 G HA2 -0.298 3.664 3.960 0.003 0.000 0.244 332 G HA3 -0.298 3.664 3.960 0.003 0.000 0.244 332 G C 0.763 175.530 174.900 -0.221 0.000 0.998 332 G CA 0.274 45.283 45.100 -0.152 0.000 0.621 332 G HN 0.889 nan 8.290 nan 0.000 0.519 333 C N 0.824 119.993 119.300 -0.218 0.000 2.480 333 C HA 0.879 5.340 4.460 0.003 0.000 0.358 333 C C 0.293 175.168 174.990 -0.192 0.000 1.309 333 C CA -1.184 57.679 59.018 -0.258 0.000 2.465 333 C CB 1.432 29.046 27.740 -0.211 0.000 2.379 333 C HN 0.427 nan 8.230 nan 0.000 0.642 334 K N 1.752 122.044 120.400 -0.179 0.000 2.270 334 K HA 0.709 5.031 4.320 0.003 0.000 0.255 334 K C -1.120 175.432 176.600 -0.079 0.000 0.936 334 K CA -0.401 55.815 56.287 -0.119 0.000 0.809 334 K CB 1.869 34.306 32.500 -0.105 0.000 1.131 334 K HN 0.660 nan 8.250 nan 0.000 0.427 335 V N 1.207 121.086 119.914 -0.059 0.000 2.604 335 V HA 0.703 4.825 4.120 0.003 0.000 0.305 335 V C -0.259 175.830 176.094 -0.009 0.000 1.043 335 V CA -0.985 61.307 62.300 -0.013 0.000 0.888 335 V CB 1.674 33.495 31.823 -0.003 0.000 0.995 335 V HN 0.909 nan 8.190 nan 0.000 0.429 336 A N 3.703 126.528 122.820 0.010 0.000 2.384 336 A HA 0.934 5.255 4.320 0.003 0.000 0.312 336 A C -0.823 176.719 177.584 -0.070 0.000 1.113 336 A CA -0.635 51.374 52.037 -0.048 0.000 0.779 336 A CB 2.116 21.099 19.000 -0.029 0.000 1.307 336 A HN 0.795 nan 8.150 nan 0.000 0.436 337 Q N 0.422 120.067 119.800 -0.259 0.000 2.353 337 Q HA 0.648 4.990 4.340 0.003 0.000 0.275 337 Q C -2.323 173.323 176.000 -0.589 0.000 1.029 337 Q CA -0.364 55.167 55.803 -0.452 0.000 0.848 337 Q CB 1.663 30.026 28.738 -0.624 0.000 1.390 337 Q HN 0.629 nan 8.270 nan 0.000 0.401 338 F N 1.015 120.760 119.950 -0.343 0.000 2.588 338 F HA 0.546 5.075 4.527 0.004 0.000 0.310 338 F C -0.435 175.214 175.800 -0.253 0.000 1.082 338 F CA -0.521 57.317 58.000 -0.270 0.000 0.929 338 F CB 2.507 41.389 39.000 -0.198 0.000 1.254 338 F HN 0.571 nan 8.300 nan 0.000 0.455 339 E N 1.779 121.961 120.200 -0.029 0.000 2.335 339 E HA 0.367 4.719 4.350 0.003 0.000 0.280 339 E C -1.890 174.644 176.600 -0.110 0.000 0.918 339 E CA -0.665 55.702 56.400 -0.055 0.000 0.765 339 E CB 1.575 31.242 29.700 -0.055 0.000 1.218 339 E HN 0.621 nan 8.360 nan 0.000 0.425 340 H N 0.850 119.977 119.070 0.095 0.000 2.865 340 H HA 0.407 4.965 4.556 0.004 0.000 0.372 340 H C -0.937 174.401 175.328 0.017 0.000 1.173 340 H CA -0.551 55.527 56.048 0.050 0.000 1.147 340 H CB 2.364 32.156 29.762 0.050 0.000 1.805 340 H HN 0.372 nan 8.280 nan 0.000 0.553 341 T N 2.131 116.785 114.554 0.166 0.000 2.767 341 T HA 0.409 4.761 4.350 0.003 0.000 0.284 341 T C -0.068 174.742 174.700 0.183 0.000 0.973 341 T CA -0.558 61.619 62.100 0.128 0.000 0.996 341 T CB 0.717 69.618 68.868 0.057 0.000 0.927 341 T HN 0.146 nan 8.240 nan 0.000 0.456 342 V N 3.859 123.914 119.914 0.235 0.000 2.555 342 V HA 0.427 4.549 4.120 0.003 0.000 0.302 342 V C -0.994 175.288 176.094 0.314 0.000 1.038 342 V CA -1.086 61.352 62.300 0.230 0.000 0.887 342 V CB 1.613 33.524 31.823 0.146 0.000 0.991 342 V HN 0.816 nan 8.190 nan 0.000 0.434 343 Y N 4.802 125.159 120.300 0.095 0.000 2.342 343 Y HA 0.740 5.292 4.550 0.003 0.000 0.334 343 Y C -0.776 175.073 175.900 -0.086 0.000 1.067 343 Y CA -0.815 57.168 58.100 -0.195 0.000 1.128 343 Y CB 1.609 39.841 38.460 -0.380 0.000 1.200 343 Y HN 0.594 nan 8.280 nan 0.000 0.464 344 L N 6.100 126.841 121.223 -0.804 0.000 2.362 344 L HA 0.756 5.098 4.340 0.003 0.000 0.275 344 L C -0.877 175.607 176.870 -0.643 0.000 0.998 344 L CA -0.043 54.514 54.840 -0.472 0.000 0.820 344 L CB 1.674 43.635 42.059 -0.163 0.000 1.270 344 L HN 0.778 nan 8.230 nan 0.000 0.415 345 S N 1.537 117.051 115.700 -0.309 0.000 2.688 345 S HA 0.630 5.102 4.470 0.003 0.000 0.275 345 S C 0.620 175.167 174.600 -0.088 0.000 1.175 345 S CA 0.027 58.122 58.200 -0.175 0.000 0.818 345 S CB 0.981 64.178 63.200 -0.005 0.000 1.157 345 S HN 0.680 nan 8.310 nan 0.000 0.482 346 E N -0.089 120.042 120.200 -0.116 0.000 2.265 346 E HA -0.087 4.265 4.350 0.003 0.000 0.196 346 E C 1.422 177.930 176.600 -0.154 0.000 0.996 346 E CA 1.982 58.291 56.400 -0.152 0.000 0.832 346 E CB -1.402 nan 29.700 nan 0.000 0.756 346 E HN 0.831 nan 8.360 nan 0.000 0.491 347 H N -1.100 117.979 119.070 0.016 0.000 2.428 347 H HA 0.388 4.946 4.556 0.003 0.000 0.296 347 H C 1.422 176.757 175.328 0.013 0.000 1.062 347 H CA 0.904 56.968 56.048 0.027 0.000 1.350 347 H CB 0.664 30.456 29.762 0.051 0.000 1.403 347 H HN 0.643 nan 8.280 nan 0.000 0.533 348 G N -0.703 108.169 108.800 0.120 0.000 2.351 348 G HA2 0.104 4.066 3.960 0.003 0.000 0.279 348 G HA3 0.104 4.066 3.960 0.003 0.000 0.279 348 G C -1.655 173.286 174.900 0.068 0.000 1.297 348 G CA -0.662 44.484 45.100 0.078 0.000 0.886 348 G HN 0.229 nan 8.290 nan 0.000 0.493 349 K N 0.081 120.542 120.400 0.101 0.000 2.345 349 K HA 0.718 5.040 4.320 0.003 0.000 0.255 349 K C -1.118 175.592 176.600 0.183 0.000 0.934 349 K CA -0.649 55.697 56.287 0.099 0.000 0.801 349 K CB 2.676 35.208 32.500 0.052 0.000 1.137 349 K HN 0.539 nan 8.250 nan 0.000 0.424 350 E N 3.613 123.916 120.200 0.172 0.000 2.145 350 E HA 0.190 4.541 4.350 0.003 0.000 0.270 350 E C -1.104 175.593 176.600 0.162 0.000 0.906 350 E CA -1.007 55.498 56.400 0.176 0.000 0.761 350 E CB 1.757 31.555 29.700 0.162 0.000 1.116 350 E HN 0.498 nan 8.360 nan 0.000 0.408 351 V N 7.235 127.228 119.914 0.131 0.000 2.356 351 V HA 0.054 4.176 4.120 0.003 0.000 0.258 351 V C 1.217 177.307 176.094 -0.007 0.000 1.065 351 V CA 0.092 62.414 62.300 0.036 0.000 0.935 351 V CB 0.366 32.162 31.823 -0.045 0.000 1.061 351 V HN 0.835 nan 8.190 nan 0.000 0.484 352 L N 3.544 124.788 121.223 0.036 0.000 2.131 352 L HA -0.048 4.294 4.340 0.003 0.000 0.206 352 L C 2.447 179.281 176.870 -0.060 0.000 1.087 352 L CA 1.559 56.414 54.840 0.024 0.000 0.767 352 L CB -0.312 41.807 42.059 0.101 0.000 0.917 352 L HN 0.827 nan 8.230 nan 0.000 0.441 353 T N -3.117 111.380 114.554 -0.095 0.000 3.107 353 T HA 0.053 4.405 4.350 0.003 0.000 0.249 353 T C 0.928 175.505 174.700 -0.206 0.000 1.096 353 T CA -0.450 61.588 62.100 -0.103 0.000 1.012 353 T CB -0.199 68.649 68.868 -0.034 0.000 0.977 353 T HN -0.033 nan 8.240 nan 0.000 0.527 354 R N 1.543 121.781 120.500 -0.438 0.000 2.638 354 R HA 0.450 4.792 4.340 0.003 0.000 0.268 354 R C 0.478 176.671 176.300 -0.178 0.000 1.006 354 R CA 0.846 56.676 56.100 -0.449 0.000 1.088 354 R CB -0.312 29.795 30.300 -0.320 0.000 0.950 354 R HN 0.440 nan 8.270 nan 0.000 0.419 355 G N 1.069 109.791 108.800 -0.130 0.000 2.921 355 G HA2 0.187 4.149 3.960 0.003 0.000 0.291 355 G HA3 0.187 4.149 3.960 0.003 0.000 0.291 355 G C -0.744 174.183 174.900 0.045 0.000 1.370 355 G CA -0.501 44.619 45.100 0.032 0.000 0.847 355 G HN 0.577 nan 8.290 nan 0.000 0.532 356 D N -0.125 120.334 120.400 0.098 0.000 2.347 356 D HA -0.008 4.634 4.640 0.003 0.000 0.215 356 D C 1.645 177.902 176.300 -0.071 0.000 0.976 356 D CA 1.173 55.153 54.000 -0.032 0.000 0.884 356 D CB 0.296 41.033 40.800 -0.105 0.000 0.915 356 D HN 0.496 nan 8.370 nan 0.000 0.526 357 D N -0.350 120.023 120.400 -0.045 0.000 2.197 357 D HA -0.075 4.567 4.640 0.003 0.000 0.212 357 D C 0.955 177.392 176.300 0.228 0.000 0.963 357 D CA 0.806 54.833 54.000 0.046 0.000 0.864 357 D CB -0.224 40.624 40.800 0.081 0.000 1.009 357 D HN 0.390 nan 8.370 nan 0.000 0.479 358 Y N 0.000 120.367 120.300 0.111 0.000 2.660 358 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 358 Y CA 0.000 58.195 58.100 0.159 0.000 1.940 358 Y CB 0.000 38.594 38.460 0.223 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758