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 1k8k_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGVDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSSS DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXXXXTARER DATA SEQUENCE FQNLDKKAXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.468 177.584 -0.193 0.000 1.274 2 A CA 0.000 51.902 52.037 -0.225 0.000 0.836 2 A CB 0.000 18.909 19.000 -0.151 0.000 0.831 3 Y N 1.733 121.867 120.300 -0.277 0.000 2.346 3 Y HA 0.568 5.118 4.550 0.001 0.000 0.330 3 Y C 0.296 176.121 175.900 -0.125 0.000 1.178 3 Y CA 0.809 58.764 58.100 -0.243 0.000 1.331 3 Y CB 0.655 38.955 38.460 -0.266 0.000 1.253 3 Y HN 0.786 nan 8.280 nan 0.000 0.529 4 H N 2.758 121.399 119.070 -0.716 0.000 2.759 4 H HA 0.344 4.900 4.556 0.001 0.000 0.354 4 H C -1.356 173.355 175.328 -1.029 0.000 1.074 4 H CA -0.662 54.970 56.048 -0.692 0.000 1.226 4 H CB 1.597 30.952 29.762 -0.679 0.000 1.648 4 H HN 0.507 nan 8.280 nan 0.000 0.529 5 S N 5.052 120.002 115.700 -1.250 0.000 2.410 5 S HA 0.176 4.647 4.470 0.001 0.000 0.304 5 S C 0.372 174.389 174.600 -0.971 0.000 1.095 5 S CA -0.538 57.146 58.200 -0.861 0.000 1.089 5 S CB -0.263 62.730 63.200 -0.344 0.000 0.968 5 S HN 0.626 nan 8.310 nan 0.000 0.480 6 F N 4.777 124.426 119.950 -0.502 0.000 2.293 6 F HA 0.277 4.804 4.527 0.001 0.000 0.297 6 F C 0.872 176.554 175.800 -0.197 0.000 1.089 6 F CA 0.280 58.060 58.000 -0.368 0.000 1.377 6 F CB 0.181 38.937 39.000 -0.406 0.000 1.051 6 F HN 0.613 nan 8.300 nan 0.000 0.511 7 L N -4.324 116.901 121.223 0.004 0.000 3.133 7 L HA 0.382 4.723 4.340 0.001 0.000 0.289 7 L C 0.201 177.077 176.870 0.010 0.000 1.012 7 L CA -0.890 53.961 54.840 0.020 0.000 1.001 7 L CB 1.453 43.545 42.059 0.055 0.000 1.580 7 L HN -0.321 nan 8.230 nan 0.000 0.373 8 V N -3.626 116.301 119.914 0.022 0.000 3.660 8 V HA 0.406 4.527 4.120 0.001 0.000 0.276 8 V C 0.650 176.766 176.094 0.037 0.000 1.317 8 V CA 0.242 62.560 62.300 0.030 0.000 1.097 8 V CB -0.425 31.413 31.823 0.025 0.000 0.863 8 V HN 0.737 nan 8.190 nan 0.000 0.438 9 E N 1.308 121.527 120.200 0.031 0.000 2.267 9 E HA 0.418 4.769 4.350 0.001 0.000 0.258 9 E C -2.683 173.936 176.600 0.032 0.000 1.074 9 E CA -2.540 53.877 56.400 0.028 0.000 0.915 9 E CB 0.451 30.160 29.700 0.014 0.000 1.186 9 E HN 0.181 nan 8.360 nan 0.000 0.439 10 P HA 0.007 nan 4.420 nan 0.000 0.266 10 P C -0.658 176.649 177.300 0.012 0.000 1.195 10 P CA 0.513 63.632 63.100 0.031 0.000 0.768 10 P CB 0.325 32.039 31.700 0.024 0.000 0.838 11 I N 2.319 122.904 120.570 0.025 0.000 2.337 11 I HA 0.010 4.181 4.170 0.001 0.000 0.291 11 I C 1.259 177.382 176.117 0.009 0.000 1.046 11 I CA 0.364 61.664 61.300 -0.000 0.000 1.324 11 I CB 0.525 38.536 38.000 0.017 0.000 1.409 11 I HN 0.361 nan 8.210 nan 0.000 0.494 12 S N 4.573 120.260 115.700 -0.020 0.000 2.414 12 S HA -0.007 4.463 4.470 0.001 0.000 0.227 12 S C 0.393 174.986 174.600 -0.012 0.000 1.022 12 S CA 0.100 58.288 58.200 -0.019 0.000 0.958 12 S CB -0.132 63.042 63.200 -0.043 0.000 0.797 12 S HN 0.853 nan 8.310 nan 0.000 0.493 13 C N 0.689 119.980 119.300 -0.015 0.000 3.312 13 C HA 0.761 5.222 4.460 0.001 0.000 0.332 13 C C -0.890 174.118 174.990 0.030 0.000 1.340 13 C CA -1.220 57.793 59.018 -0.008 0.000 1.265 13 C CB 1.163 28.872 27.740 -0.052 0.000 1.563 13 C HN 0.625 nan 8.230 nan 0.000 0.471 14 H N 0.493 119.552 119.070 -0.017 0.000 2.977 14 H HA 0.886 5.442 4.556 0.001 0.000 0.350 14 H C -1.144 174.214 175.328 0.050 0.000 1.238 14 H CA -0.199 55.822 56.048 -0.045 0.000 1.124 14 H CB 1.652 31.370 29.762 -0.075 0.000 1.866 14 H HN 1.743 nan 8.280 nan 0.000 0.550 15 A N 0.938 123.869 122.820 0.185 0.000 2.566 15 A HA 0.484 4.805 4.320 0.001 0.000 0.297 15 A C -2.289 175.517 177.584 0.371 0.000 1.059 15 A CA -0.797 51.431 52.037 0.319 0.000 0.691 15 A CB 1.180 20.366 19.000 0.311 0.000 1.282 15 A HN 0.559 nan 8.150 nan 0.000 0.401 16 W N 2.107 123.603 121.300 0.327 0.000 2.570 16 W HA 0.519 5.180 4.660 0.002 0.000 0.337 16 W C 0.629 176.985 176.519 -0.272 0.000 1.067 16 W CA -0.165 57.247 57.345 0.111 0.000 1.229 16 W CB 1.227 30.749 29.460 0.103 0.000 1.355 16 W HN 0.866 nan 8.180 nan 0.000 0.555 17 N N 1.613 119.909 118.700 -0.675 0.000 2.317 17 N HA 0.022 4.763 4.740 0.001 0.000 0.245 17 N C 0.966 176.241 175.510 -0.392 0.000 1.294 17 N CA -0.162 52.148 53.050 -1.234 0.000 0.924 17 N CB 0.386 38.014 38.487 -1.432 0.000 1.186 17 N HN 0.600 nan 8.380 nan 0.000 0.495 18 K N -0.673 119.536 120.400 -0.318 0.000 2.044 18 K HA -0.184 4.137 4.320 0.001 0.000 0.210 18 K C 0.112 176.678 176.600 -0.055 0.000 1.049 18 K CA 1.788 58.008 56.287 -0.111 0.000 0.927 18 K CB -0.130 32.330 32.500 -0.067 0.000 0.713 18 K HN 0.521 nan 8.250 nan 0.000 0.443 19 D N 0.353 120.723 120.400 -0.051 0.000 2.340 19 D HA -0.004 4.637 4.640 0.001 0.000 0.220 19 D C -0.178 176.134 176.300 0.020 0.000 1.039 19 D CA 0.203 54.197 54.000 -0.009 0.000 0.866 19 D CB 0.352 41.154 40.800 0.003 0.000 0.913 19 D HN 0.155 nan 8.370 nan 0.000 0.523 20 R N -0.553 119.981 120.500 0.056 0.000 3.531 20 R HA -0.132 4.208 4.340 0.001 0.000 0.280 20 R C 0.756 177.239 176.300 0.306 0.000 1.130 20 R CA 0.418 56.625 56.100 0.178 0.000 0.757 20 R CB -3.442 26.804 30.300 -0.090 0.000 1.218 20 R HN 0.144 nan 8.270 nan 0.000 0.454 21 T N -0.475 114.226 114.554 0.245 0.000 3.014 21 T HA 0.132 4.483 4.350 0.001 0.000 0.250 21 T C 0.437 175.325 174.700 0.313 0.000 1.060 21 T CA 0.619 62.858 62.100 0.232 0.000 1.040 21 T CB 0.441 69.380 68.868 0.119 0.000 0.971 21 T HN 0.287 nan 8.240 nan 0.000 0.497 22 Q N 0.519 120.492 119.800 0.289 0.000 2.359 22 Q HA 0.611 4.952 4.340 0.001 0.000 0.274 22 Q C -1.529 174.501 176.000 0.049 0.000 1.074 22 Q CA -0.551 55.403 55.803 0.251 0.000 0.810 22 Q CB 3.187 32.090 28.738 0.275 0.000 1.342 22 Q HN 0.267 nan 8.270 nan 0.000 0.427 23 I N 0.955 121.434 120.570 -0.153 0.000 2.465 23 I HA 0.719 4.889 4.170 0.001 0.000 0.291 23 I C -1.270 174.718 176.117 -0.215 0.000 1.014 23 I CA -0.713 60.224 61.300 -0.605 0.000 1.093 23 I CB 1.301 38.427 38.000 -1.456 0.000 1.267 23 I HN 0.769 nan 8.210 nan 0.000 0.431 24 A N 8.536 131.305 122.820 -0.085 0.000 2.292 24 A HA 0.754 5.075 4.320 0.001 0.000 0.319 24 A C -0.627 176.834 177.584 -0.204 0.000 1.206 24 A CA -0.566 51.383 52.037 -0.147 0.000 0.835 24 A CB 0.597 19.459 19.000 -0.230 0.000 1.164 24 A HN 0.755 nan 8.150 nan 0.000 0.505 25 I N -0.527 119.905 120.570 -0.230 0.000 2.828 25 I HA 0.681 4.852 4.170 0.001 0.000 0.302 25 I C -0.748 175.238 176.117 -0.219 0.000 1.101 25 I CA -0.870 60.291 61.300 -0.231 0.000 1.031 25 I CB 1.910 39.682 38.000 -0.380 0.000 1.231 25 I HN 0.525 nan 8.210 nan 0.000 0.427 26 C N 6.663 125.850 119.300 -0.188 0.000 2.251 26 C HA 0.602 5.063 4.460 0.001 0.000 0.323 26 C C -2.139 172.741 174.990 -0.183 0.000 1.241 26 C CA -1.706 57.190 59.018 -0.204 0.000 1.601 26 C CB 0.644 28.290 27.740 -0.155 0.000 2.251 26 C HN 0.677 nan 8.230 nan 0.000 0.488 27 P HA 0.158 nan 4.420 nan 0.000 0.219 27 P C -0.064 177.168 177.300 -0.114 0.000 1.832 27 P CA 0.392 63.391 63.100 -0.168 0.000 1.014 27 P CB -0.462 31.110 31.700 -0.213 0.000 1.939 28 N N 0.850 119.503 118.700 -0.078 0.000 2.727 28 N HA -0.188 4.553 4.740 0.001 0.000 0.249 28 N C -0.559 174.928 175.510 -0.039 0.000 1.048 28 N CA 0.751 53.775 53.050 -0.042 0.000 0.714 28 N CB -1.303 37.170 38.487 -0.024 0.000 0.959 28 N HN 0.407 nan 8.380 nan 0.000 0.544 29 N N -1.450 117.223 118.700 -0.045 0.000 2.831 29 N HA 0.266 5.007 4.740 0.001 0.000 0.276 29 N C -0.069 175.515 175.510 0.123 0.000 1.416 29 N CA -0.405 52.627 53.050 -0.030 0.000 0.799 29 N CB 0.603 39.011 38.487 -0.132 0.000 1.554 29 N HN 0.134 nan 8.380 nan 0.000 0.541 30 H N -0.006 119.039 119.070 -0.043 0.000 2.539 30 H HA 0.322 4.878 4.556 0.001 0.000 0.267 30 H C -0.336 174.996 175.328 0.005 0.000 0.982 30 H CA 0.395 56.443 56.048 -0.001 0.000 1.146 30 H CB 0.356 30.148 29.762 0.049 0.000 1.382 30 H HN 0.348 nan 8.280 nan 0.000 0.577 31 E N -0.046 120.185 120.200 0.051 0.000 2.235 31 E HA 0.497 4.848 4.350 0.001 0.000 0.265 31 E C -0.715 175.789 176.600 -0.160 0.000 0.940 31 E CA -0.948 55.441 56.400 -0.019 0.000 0.819 31 E CB 2.998 32.706 29.700 0.014 0.000 1.206 31 E HN -0.177 nan 8.360 nan 0.000 0.409 32 V N 2.467 122.274 119.914 -0.178 0.000 2.417 32 V HA 0.226 4.347 4.120 0.001 0.000 0.291 32 V C -0.906 175.124 176.094 -0.106 0.000 1.024 32 V CA -0.762 61.383 62.300 -0.258 0.000 0.861 32 V CB 1.131 32.714 31.823 -0.400 0.000 0.985 32 V HN 0.578 nan 8.190 nan 0.000 0.436 33 H N 4.416 123.350 119.070 -0.227 0.000 2.459 33 H HA 0.610 5.167 4.556 0.001 0.000 0.332 33 H C -0.350 174.833 175.328 -0.243 0.000 1.094 33 H CA -0.910 55.005 56.048 -0.221 0.000 1.224 33 H CB 1.557 31.250 29.762 -0.115 0.000 1.449 33 H HN 0.470 nan 8.280 nan 0.000 0.484 34 I N 3.754 124.222 120.570 -0.169 0.000 2.377 34 I HA 0.228 4.399 4.170 0.001 0.000 0.293 34 I C -0.659 175.352 176.117 -0.177 0.000 0.987 34 I CA -0.606 60.632 61.300 -0.103 0.000 1.185 34 I CB 0.815 38.807 38.000 -0.014 0.000 1.341 34 I HN 0.389 nan 8.210 nan 0.000 0.455 35 Y N 4.024 124.313 120.300 -0.019 0.000 2.524 35 Y HA 0.542 5.093 4.550 0.002 0.000 0.344 35 Y C -0.040 176.062 175.900 0.337 0.000 1.012 35 Y CA -0.680 57.495 58.100 0.126 0.000 1.068 35 Y CB 1.983 40.458 38.460 0.024 0.000 1.249 35 Y HN 0.483 nan 8.280 nan 0.000 0.468 36 E N 2.016 122.573 120.200 0.594 0.000 2.356 36 E HA 0.384 4.735 4.350 0.001 0.000 0.275 36 E C -1.665 175.039 176.600 0.172 0.000 0.904 36 E CA -0.956 55.689 56.400 0.409 0.000 0.757 36 E CB 1.576 31.410 29.700 0.223 0.000 1.232 36 E HN 0.563 nan 8.360 nan 0.000 0.442 37 K N 1.136 121.381 120.400 -0.259 0.000 2.237 37 K HA 0.275 4.596 4.320 0.001 0.000 0.270 37 K C -0.607 175.868 176.600 -0.207 0.000 1.015 37 K CA -0.299 55.683 56.287 -0.508 0.000 0.949 37 K CB 1.449 33.496 32.500 -0.755 0.000 0.976 37 K HN 0.310 nan 8.250 nan 0.000 0.472 38 S N 1.483 117.076 115.700 -0.179 0.000 2.774 38 S HA 0.484 4.955 4.470 0.001 0.000 0.297 38 S C 0.274 174.805 174.600 -0.116 0.000 1.143 38 S CA 0.278 58.419 58.200 -0.098 0.000 1.090 38 S CB 0.424 63.599 63.200 -0.041 0.000 1.019 38 S HN 0.953 nan 8.310 nan 0.000 0.482 39 G N 5.471 114.204 108.800 -0.111 0.000 2.591 39 G HA2 -0.318 3.643 3.960 0.001 0.000 0.298 39 G HA3 -0.318 3.643 3.960 0.001 0.000 0.298 39 G C 0.278 175.081 174.900 -0.161 0.000 1.195 39 G CA 0.637 45.673 45.100 -0.108 0.000 0.989 39 G HN 0.702 nan 8.290 nan 0.000 0.551 40 N N 1.459 120.074 118.700 -0.142 0.000 2.251 40 N HA 0.264 5.005 4.740 0.001 0.000 0.217 40 N C -0.084 175.308 175.510 -0.198 0.000 1.124 40 N CA 0.288 53.233 53.050 -0.176 0.000 0.843 40 N CB 0.426 38.849 38.487 -0.106 0.000 1.024 40 N HN 0.302 nan 8.380 nan 0.000 0.501 41 K N -0.484 119.800 120.400 -0.193 0.000 2.156 41 K HA 0.316 4.637 4.320 0.001 0.000 0.250 41 K C -0.628 175.845 176.600 -0.212 0.000 0.955 41 K CA -0.457 55.754 56.287 -0.125 0.000 0.855 41 K CB 1.228 33.716 32.500 -0.021 0.000 1.101 41 K HN 0.038 nan 8.250 nan 0.000 0.434 42 W N 0.940 122.207 121.300 -0.056 0.000 2.417 42 W HA 0.412 5.073 4.660 0.001 0.000 0.317 42 W C -0.258 176.371 176.519 0.184 0.000 1.121 42 W CA -0.617 56.738 57.345 0.016 0.000 1.208 42 W CB 1.413 30.741 29.460 -0.220 0.000 1.253 42 W HN 0.023 nan 8.180 nan 0.000 0.533 43 V N 3.034 123.247 119.914 0.498 0.000 2.709 43 V HA 0.223 4.344 4.120 0.001 0.000 0.308 43 V C -0.306 175.917 176.094 0.214 0.000 1.062 43 V CA -1.302 61.190 62.300 0.320 0.000 0.901 43 V CB 1.667 33.572 31.823 0.136 0.000 1.003 43 V HN 0.472 nan 8.190 nan 0.000 0.425 44 Q N 1.989 121.750 119.800 -0.065 0.000 2.293 44 Q HA 0.319 4.659 4.340 0.001 0.000 0.263 44 Q C 0.460 176.261 176.000 -0.332 0.000 1.002 44 Q CA -0.154 55.292 55.803 -0.595 0.000 0.910 44 Q CB 1.491 29.818 28.738 -0.686 0.000 1.185 44 Q HN 0.826 nan 8.270 nan 0.000 0.401 45 V N 0.630 120.347 119.914 -0.329 0.000 3.570 45 V HA 0.334 4.455 4.120 0.001 0.000 0.257 45 V C 0.213 175.959 176.094 -0.581 0.000 1.272 45 V CA 0.080 62.166 62.300 -0.356 0.000 1.079 45 V CB 0.187 31.845 31.823 -0.275 0.000 0.829 45 V HN 0.697 nan 8.190 nan 0.000 0.454 46 H N 0.225 119.213 119.070 -0.137 0.000 2.996 46 H HA 0.672 5.229 4.556 0.001 0.000 0.368 46 H C -1.431 173.764 175.328 -0.221 0.000 1.185 46 H CA -0.432 55.555 56.048 -0.102 0.000 1.160 46 H CB 2.620 32.383 29.762 0.001 0.000 1.820 46 H HN 0.331 nan 8.280 nan 0.000 0.547 47 E N 1.987 122.165 120.200 -0.037 0.000 2.216 47 E HA 0.279 4.630 4.350 0.001 0.000 0.260 47 E C -1.131 175.413 176.600 -0.092 0.000 0.880 47 E CA -0.830 55.511 56.400 -0.099 0.000 0.765 47 E CB 1.147 30.768 29.700 -0.133 0.000 1.174 47 E HN 0.158 nan 8.360 nan 0.000 0.417 48 L N 4.835 125.916 121.223 -0.236 0.000 2.259 48 L HA 0.339 4.680 4.340 0.001 0.000 0.288 48 L C -0.492 176.272 176.870 -0.177 0.000 1.051 48 L CA -0.093 54.445 54.840 -0.503 0.000 0.824 48 L CB 0.705 41.983 42.059 -1.302 0.000 1.206 48 L HN 0.335 nan 8.230 nan 0.000 0.429 49 K N 3.323 123.774 120.400 0.085 0.000 2.521 49 K HA 0.441 4.762 4.320 0.001 0.000 0.248 49 K C 0.108 176.833 176.600 0.209 0.000 0.978 49 K CA -0.294 56.088 56.287 0.159 0.000 0.947 49 K CB 2.245 34.811 32.500 0.110 0.000 1.165 49 K HN 0.353 nan 8.250 nan 0.000 0.445 50 E N 0.474 120.783 120.200 0.182 0.000 2.701 50 E HA 0.051 4.402 4.350 0.001 0.000 0.201 50 E C -0.277 176.271 176.600 -0.087 0.000 0.961 50 E CA 0.181 56.508 56.400 -0.122 0.000 1.659 50 E CB 0.391 29.690 29.700 -0.669 0.000 1.970 50 E HN 0.500 nan 8.360 nan 0.000 1.021 51 H N 0.706 119.817 119.070 0.069 0.000 2.871 51 H HA 0.067 4.624 4.556 0.001 0.000 0.355 51 H C 0.028 175.374 175.328 0.031 0.000 1.092 51 H CA 0.928 57.055 56.048 0.131 0.000 1.420 51 H CB 0.935 30.769 29.762 0.120 0.000 1.400 51 H HN 0.083 nan 8.280 nan 0.000 0.604 52 N N 0.863 119.609 118.700 0.077 0.000 2.234 52 N HA 0.139 4.880 4.740 0.001 0.000 0.227 52 N C -0.268 175.003 175.510 -0.398 0.000 1.151 52 N CA -0.143 52.877 53.050 -0.050 0.000 0.865 52 N CB 0.638 39.138 38.487 0.022 0.000 1.066 52 N HN 0.732 nan 8.380 nan 0.000 0.515 53 G N -0.902 107.542 108.800 -0.593 0.000 2.695 53 G HA2 0.308 4.269 3.960 0.001 0.000 0.290 53 G HA3 0.308 4.269 3.960 0.001 0.000 0.290 53 G C -1.298 173.270 174.900 -0.554 0.000 1.410 53 G CA -0.688 44.004 45.100 -0.680 0.000 0.844 53 G HN 0.177 nan 8.290 nan 0.000 0.478 54 Q N -0.296 119.379 119.800 -0.208 0.000 2.330 54 Q HA 0.261 4.602 4.340 0.001 0.000 0.279 54 Q C 0.009 175.923 176.000 -0.143 0.000 1.024 54 Q CA -0.044 55.745 55.803 -0.023 0.000 0.900 54 Q CB 1.605 30.356 28.738 0.022 0.000 1.221 54 Q HN 0.243 nan 8.270 nan 0.000 0.396 55 V N 2.844 122.657 119.914 -0.169 0.000 2.488 55 V HA 0.033 4.154 4.120 0.001 0.000 0.277 55 V C 1.211 177.204 176.094 -0.169 0.000 1.046 55 V CA 0.613 62.746 62.300 -0.279 0.000 0.986 55 V CB 1.022 32.677 31.823 -0.281 0.000 0.989 55 V HN 1.046 nan 8.190 nan 0.000 0.475 56 T N 0.543 115.004 114.554 -0.156 0.000 3.010 56 T HA 0.415 4.766 4.350 0.001 0.000 0.257 56 T C 0.526 175.176 174.700 -0.084 0.000 1.020 56 T CA 0.390 62.431 62.100 -0.098 0.000 0.938 56 T CB 0.460 69.280 68.868 -0.079 0.000 1.049 56 T HN 0.918 nan 8.240 nan 0.000 0.522 57 G N 0.214 108.952 108.800 -0.103 0.000 2.733 57 G HA2 0.588 4.548 3.960 0.001 0.000 0.297 57 G HA3 0.588 4.548 3.960 0.001 0.000 0.297 57 G C -2.003 172.841 174.900 -0.094 0.000 1.422 57 G CA -0.628 44.425 45.100 -0.079 0.000 0.942 57 G HN 0.319 nan 8.290 nan 0.000 0.510 58 V N 0.922 120.793 119.914 -0.072 0.000 2.891 58 V HA 0.679 4.800 4.120 0.001 0.000 0.304 58 V C -1.526 174.571 176.094 0.004 0.000 1.171 58 V CA -0.712 61.544 62.300 -0.074 0.000 0.943 58 V CB 2.294 34.053 31.823 -0.105 0.000 1.037 58 V HN 0.874 nan 8.190 nan 0.000 0.427 59 D N 1.772 122.200 120.400 0.047 0.000 2.756 59 D HA 0.493 5.134 4.640 0.001 0.000 0.226 59 D C -2.015 174.570 176.300 0.475 0.000 1.186 59 D CA -0.308 53.845 54.000 0.254 0.000 0.845 59 D CB 2.476 43.435 40.800 0.264 0.000 1.610 59 D HN 0.454 nan 8.370 nan 0.000 0.465 60 W N 3.295 124.814 121.300 0.366 0.000 2.554 60 W HA 0.698 5.359 4.660 0.002 0.000 0.324 60 W C -1.187 175.422 176.519 0.149 0.000 1.018 60 W CA -1.266 56.241 57.345 0.269 0.000 1.243 60 W CB 1.181 30.736 29.460 0.158 0.000 1.345 60 W HN 0.492 nan 8.180 nan 0.000 0.441 61 A N 8.912 131.861 122.820 0.216 0.000 2.396 61 A HA 0.395 4.716 4.320 0.001 0.000 0.279 61 A C -1.499 176.128 177.584 0.073 0.000 1.165 61 A CA -0.923 50.974 52.037 -0.233 0.000 0.824 61 A CB 0.480 18.852 19.000 -1.047 0.000 1.100 61 A HN 0.428 nan 8.150 nan 0.000 0.516 62 P HA -0.152 nan 4.420 nan 0.000 0.211 62 P C 0.524 177.836 177.300 0.020 0.000 1.179 62 P CA 1.354 64.460 63.100 0.011 0.000 0.910 62 P CB 0.176 31.880 31.700 0.007 0.000 0.785 63 D N -0.345 120.055 120.400 0.000 0.000 2.103 63 D HA -0.099 4.542 4.640 0.001 0.000 0.199 63 D C 2.087 178.396 176.300 0.015 0.000 0.978 63 D CA 1.823 55.827 54.000 0.005 0.000 0.829 63 D CB -0.871 39.925 40.800 -0.007 0.000 0.981 63 D HN 0.255 nan 8.370 nan 0.000 0.464 64 S N 0.062 115.753 115.700 -0.016 0.000 2.522 64 S HA -0.133 4.338 4.470 0.001 0.000 0.227 64 S C 0.918 175.569 174.600 0.085 0.000 0.986 64 S CA 0.430 58.627 58.200 -0.004 0.000 0.929 64 S CB -0.462 62.690 63.200 -0.080 0.000 0.769 64 S HN 0.350 nan 8.310 nan 0.000 0.529 65 N N 1.005 119.807 118.700 0.171 0.000 2.740 65 N HA -0.176 4.565 4.740 0.001 0.000 0.248 65 N C -1.014 174.813 175.510 0.528 0.000 1.062 65 N CA 0.233 53.544 53.050 0.435 0.000 0.704 65 N CB -0.652 38.047 38.487 0.354 0.000 0.968 65 N HN 0.591 nan 8.380 nan 0.000 0.547 66 R N 0.567 121.263 120.500 0.327 0.000 2.514 66 R HA 0.555 4.896 4.340 0.001 0.000 0.301 66 R C -0.041 176.416 176.300 0.262 0.000 0.962 66 R CA -0.571 55.729 56.100 0.333 0.000 0.882 66 R CB 1.351 31.801 30.300 0.249 0.000 1.143 66 R HN 0.159 nan 8.270 nan 0.000 0.452 67 I N 2.362 122.991 120.570 0.099 0.000 2.392 67 I HA 0.281 4.452 4.170 0.001 0.000 0.295 67 I C -0.378 175.864 176.117 0.208 0.000 0.985 67 I CA -0.829 60.394 61.300 -0.129 0.000 1.221 67 I CB 1.912 39.398 38.000 -0.856 0.000 1.366 67 I HN 0.220 nan 8.210 nan 0.000 0.467 68 V N 6.152 126.120 119.914 0.090 0.000 2.555 68 V HA 0.664 4.785 4.120 0.001 0.000 0.302 68 V C -0.165 175.831 176.094 -0.163 0.000 1.038 68 V CA -0.019 62.118 62.300 -0.271 0.000 0.887 68 V CB 2.127 33.240 31.823 -1.183 0.000 0.991 68 V HN 0.899 nan 8.190 nan 0.000 0.434 69 T N 3.322 117.885 114.554 0.014 0.000 2.907 69 T HA 0.747 5.098 4.350 0.001 0.000 0.292 69 T C -0.435 174.336 174.700 0.117 0.000 1.043 69 T CA -0.507 61.655 62.100 0.105 0.000 1.003 69 T CB 1.284 70.367 68.868 0.359 0.000 1.084 69 T HN 1.307 nan 8.240 nan 0.000 0.483 70 C N 0.090 119.378 119.300 -0.021 0.000 2.898 70 C HA 1.075 5.535 4.460 0.001 0.000 0.304 70 C C 0.402 175.280 174.990 -0.187 0.000 1.237 70 C CA -0.142 58.873 59.018 -0.005 0.000 1.529 70 C CB 0.931 28.651 27.740 -0.034 0.000 2.021 70 C HN 1.442 nan 8.230 nan 0.000 0.474 71 G N 0.486 109.226 108.800 -0.100 0.000 2.727 71 G HA2 0.608 4.569 3.960 0.001 0.000 0.289 71 G HA3 0.608 4.569 3.960 0.001 0.000 0.289 71 G C 0.375 175.237 174.900 -0.065 0.000 1.418 71 G CA 0.257 45.246 45.100 -0.184 0.000 0.818 71 G HN 1.421 nan 8.290 nan 0.000 0.486 72 T N -2.140 112.364 114.554 -0.085 0.000 3.113 72 T HA -0.029 4.322 4.350 0.001 0.000 0.263 72 T C 1.150 175.821 174.700 -0.048 0.000 1.143 72 T CA 1.582 63.642 62.100 -0.066 0.000 1.090 72 T CB -0.149 68.677 68.868 -0.070 0.000 0.922 72 T HN 0.467 nan 8.240 nan 0.000 0.521 73 D N 1.271 121.657 120.400 -0.022 0.000 2.324 73 D HA 0.023 4.664 4.640 0.001 0.000 0.235 73 D C 0.973 177.270 176.300 -0.007 0.000 1.095 73 D CA -0.312 53.684 54.000 -0.006 0.000 0.871 73 D CB -0.551 40.266 40.800 0.030 0.000 0.906 73 D HN 0.519 nan 8.370 nan 0.000 0.522 74 R N -1.832 118.658 120.500 -0.016 0.000 3.977 74 R HA -0.172 4.169 4.340 0.001 0.000 0.428 74 R C -0.339 175.928 176.300 -0.055 0.000 1.079 74 R CA 1.132 57.209 56.100 -0.037 0.000 1.269 74 R CB -2.239 28.032 30.300 -0.048 0.000 1.856 74 R HN 0.252 nan 8.270 nan 0.000 0.551 75 N N 0.298 118.972 118.700 -0.044 0.000 2.482 75 N HA 0.701 5.442 4.740 0.001 0.000 0.279 75 N C -0.500 174.933 175.510 -0.129 0.000 1.182 75 N CA 0.104 53.038 53.050 -0.194 0.000 0.969 75 N CB 1.626 39.863 38.487 -0.415 0.000 1.201 75 N HN 0.251 nan 8.380 nan 0.000 0.523 76 A N 0.843 123.465 122.820 -0.330 0.000 2.386 76 A HA 0.718 5.039 4.320 0.001 0.000 0.311 76 A C -1.737 175.504 177.584 -0.572 0.000 1.068 76 A CA -0.525 51.368 52.037 -0.239 0.000 0.743 76 A CB 0.875 19.813 19.000 -0.104 0.000 1.258 76 A HN 0.624 nan 8.150 nan 0.000 0.429 77 Y N 0.485 120.647 120.300 -0.231 0.000 2.442 77 Y HA 0.502 5.053 4.550 0.002 0.000 0.344 77 Y C -0.123 175.510 175.900 -0.444 0.000 0.976 77 Y CA -0.811 57.030 58.100 -0.432 0.000 1.040 77 Y CB 2.461 40.504 38.460 -0.695 0.000 1.228 77 Y HN 0.422 nan 8.280 nan 0.000 0.451 78 V N 2.768 122.502 119.914 -0.300 0.000 2.394 78 V HA 0.231 4.352 4.120 0.001 0.000 0.282 78 V C -1.071 175.018 176.094 -0.009 0.000 1.031 78 V CA -0.895 61.320 62.300 -0.140 0.000 0.881 78 V CB 0.420 32.169 31.823 -0.123 0.000 0.982 78 V HN 0.648 nan 8.190 nan 0.000 0.451 79 W N 2.708 124.078 121.300 0.117 0.000 2.478 79 W HA 0.642 5.302 4.660 0.001 0.000 0.318 79 W C 0.242 176.990 176.519 0.381 0.000 1.062 79 W CA -0.415 57.050 57.345 0.199 0.000 1.210 79 W CB 1.573 31.079 29.460 0.077 0.000 1.325 79 W HN 0.379 nan 8.180 nan 0.000 0.496 80 T N 4.113 118.968 114.554 0.502 0.000 2.807 80 T HA 0.374 4.725 4.350 0.001 0.000 0.279 80 T C -1.093 173.596 174.700 -0.018 0.000 0.993 80 T CA -0.710 61.551 62.100 0.268 0.000 0.970 80 T CB 1.218 70.177 68.868 0.152 0.000 0.950 80 T HN 0.204 nan 8.240 nan 0.000 0.441 81 L N 3.857 124.780 121.223 -0.500 0.000 2.278 81 L HA 0.453 4.794 4.340 0.001 0.000 0.287 81 L C -0.384 176.238 176.870 -0.413 0.000 1.072 81 L CA 0.090 54.369 54.840 -0.935 0.000 0.819 81 L CB -0.132 41.033 42.059 -1.489 0.000 1.176 81 L HN 0.476 nan 8.230 nan 0.000 0.435 82 K N 4.606 124.833 120.400 -0.288 0.000 2.449 82 K HA 0.668 4.989 4.320 0.001 0.000 0.257 82 K C 0.633 177.156 176.600 -0.128 0.000 0.989 82 K CA 0.181 56.379 56.287 -0.149 0.000 0.916 82 K CB 1.193 33.649 32.500 -0.073 0.000 1.136 82 K HN 0.855 nan 8.250 nan 0.000 0.439 83 G N 2.618 111.352 108.800 -0.111 0.000 2.595 83 G HA2 -0.396 3.565 3.960 0.001 0.000 0.297 83 G HA3 -0.396 3.565 3.960 0.001 0.000 0.297 83 G C 0.595 175.453 174.900 -0.072 0.000 1.181 83 G CA 0.392 45.452 45.100 -0.068 0.000 0.963 83 G HN 0.584 nan 8.290 nan 0.000 0.541 84 R N 1.925 122.409 120.500 -0.026 0.000 2.509 84 R HA 0.412 4.753 4.340 0.001 0.000 0.300 84 R C 0.290 176.642 176.300 0.087 0.000 0.985 84 R CA 1.148 57.278 56.100 0.049 0.000 1.092 84 R CB 0.079 30.419 30.300 0.067 0.000 1.237 84 R HN 0.898 nan 8.270 nan 0.000 0.546 85 T N -3.206 111.314 114.554 -0.056 0.000 2.916 85 T HA 0.375 4.726 4.350 0.001 0.000 0.298 85 T C -1.019 173.596 174.700 -0.141 0.000 1.031 85 T CA -0.735 61.355 62.100 -0.018 0.000 0.993 85 T CB 0.973 69.877 68.868 0.061 0.000 1.045 85 T HN 0.142 nan 8.240 nan 0.000 0.454 86 W N 2.329 123.592 121.300 -0.062 0.000 2.316 86 W HA 0.562 5.223 4.660 0.001 0.000 0.311 86 W C 0.467 177.122 176.519 0.227 0.000 1.217 86 W CA -0.629 56.729 57.345 0.022 0.000 1.199 86 W CB 1.166 30.547 29.460 -0.133 0.000 1.202 86 W HN 0.321 nan 8.180 nan 0.000 0.528 87 K N 5.052 125.708 120.400 0.426 0.000 2.345 87 K HA 0.426 4.747 4.320 0.001 0.000 0.255 87 K C -2.649 174.001 176.600 0.083 0.000 0.934 87 K CA -1.817 54.613 56.287 0.238 0.000 0.801 87 K CB 2.102 34.663 32.500 0.102 0.000 1.137 87 K HN 0.138 nan 8.250 nan 0.000 0.424 88 P HA 0.295 nan 4.420 nan 0.000 0.290 88 P C -0.830 176.288 177.300 -0.303 0.000 1.275 88 P CA -0.444 62.179 63.100 -0.796 0.000 0.841 88 P CB 1.264 31.892 31.700 -1.785 0.000 1.042 89 T N 2.755 117.218 114.554 -0.151 0.000 2.824 89 T HA 0.323 4.674 4.350 0.001 0.000 0.282 89 T C 0.028 174.763 174.700 0.057 0.000 0.993 89 T CA -0.581 61.552 62.100 0.055 0.000 0.967 89 T CB 0.697 69.697 68.868 0.221 0.000 0.960 89 T HN 0.289 nan 8.240 nan 0.000 0.441 90 L N 4.066 125.332 121.223 0.071 0.000 2.410 90 L HA 0.424 4.765 4.340 0.001 0.000 0.273 90 L C -0.782 176.004 176.870 -0.139 0.000 1.152 90 L CA -0.156 54.594 54.840 -0.149 0.000 0.855 90 L CB 0.608 42.616 42.059 -0.084 0.000 1.129 90 L HN 0.384 nan 8.230 nan 0.000 0.463 91 V N 6.560 126.301 119.914 -0.288 0.000 2.409 91 V HA 0.322 4.443 4.120 0.001 0.000 0.291 91 V C 0.093 176.066 176.094 -0.201 0.000 1.020 91 V CA -0.538 61.653 62.300 -0.183 0.000 0.848 91 V CB 1.843 33.549 31.823 -0.196 0.000 0.990 91 V HN 0.539 nan 8.190 nan 0.000 0.430 92 I N 5.221 125.689 120.570 -0.169 0.000 2.337 92 I HA 0.213 4.383 4.170 0.001 0.000 0.291 92 I C 1.045 177.071 176.117 -0.150 0.000 1.046 92 I CA 0.209 61.408 61.300 -0.168 0.000 1.324 92 I CB 1.252 39.152 38.000 -0.167 0.000 1.409 92 I HN 0.590 nan 8.210 nan 0.000 0.494 93 L N 5.725 126.885 121.223 -0.106 0.000 2.418 93 L HA 0.178 4.519 4.340 0.001 0.000 0.218 93 L C 0.931 177.832 176.870 0.050 0.000 1.125 93 L CA 0.094 54.911 54.840 -0.039 0.000 0.835 93 L CB -0.343 41.700 42.059 -0.027 0.000 0.953 93 L HN 0.589 nan 8.230 nan 0.000 0.454 94 R N 1.107 121.603 120.500 -0.007 0.000 3.336 94 R HA -0.161 4.179 4.340 0.001 0.000 0.260 94 R C -0.480 175.883 176.300 0.105 0.000 1.032 94 R CA 0.633 56.756 56.100 0.039 0.000 0.693 94 R CB -2.159 28.134 30.300 -0.011 0.000 1.134 94 R HN 0.508 nan 8.270 nan 0.000 0.433 95 I N -2.657 117.920 120.570 0.013 0.000 2.892 95 I HA 0.456 4.627 4.170 0.001 0.000 0.306 95 I C 0.675 176.764 176.117 -0.047 0.000 1.078 95 I CA -1.050 60.226 61.300 -0.041 0.000 1.032 95 I CB 1.993 39.948 38.000 -0.075 0.000 1.229 95 I HN -0.021 nan 8.210 nan 0.000 0.435 96 N N 1.787 120.452 118.700 -0.059 0.000 2.238 96 N HA 0.266 5.007 4.740 0.001 0.000 0.235 96 N C -0.241 175.236 175.510 -0.055 0.000 1.209 96 N CA -0.480 52.539 53.050 -0.051 0.000 0.879 96 N CB 0.403 38.863 38.487 -0.044 0.000 1.136 96 N HN 0.536 nan 8.380 nan 0.000 0.517 97 R N -0.098 120.363 120.500 -0.065 0.000 2.869 97 R HA 0.672 5.013 4.340 0.001 0.000 0.263 97 R C -0.733 175.527 176.300 -0.066 0.000 1.066 97 R CA -0.757 55.303 56.100 -0.067 0.000 0.960 97 R CB 0.754 31.007 30.300 -0.078 0.000 1.221 97 R HN 0.115 nan 8.270 nan 0.000 0.474 98 A N 0.833 123.614 122.820 -0.065 0.000 2.477 98 A HA 0.488 4.809 4.320 0.001 0.000 0.246 98 A C 0.237 177.781 177.584 -0.066 0.000 1.078 98 A CA 0.147 52.147 52.037 -0.062 0.000 0.770 98 A CB 0.043 19.005 19.000 -0.063 0.000 1.011 98 A HN 0.715 nan 8.150 nan 0.000 0.494 99 A N 1.495 124.280 122.820 -0.058 0.000 2.371 99 A HA 0.537 4.858 4.320 0.001 0.000 0.257 99 A C 1.051 178.598 177.584 -0.062 0.000 1.089 99 A CA -0.070 51.934 52.037 -0.055 0.000 0.794 99 A CB 0.353 19.330 19.000 -0.039 0.000 1.029 99 A HN 0.970 nan 8.150 nan 0.000 0.488 100 R N -0.040 120.425 120.500 -0.059 0.000 2.383 100 R HA 0.202 4.543 4.340 0.001 0.000 0.205 100 R C -0.147 176.126 176.300 -0.044 0.000 0.875 100 R CA 1.350 57.416 56.100 -0.057 0.000 1.039 100 R CB -0.100 30.163 30.300 -0.061 0.000 1.267 100 R HN 1.164 nan 8.270 nan 0.000 0.635 101 C N -1.869 117.410 119.300 -0.035 0.000 3.170 101 C HA 0.841 5.302 4.460 0.001 0.000 0.319 101 C C -0.906 174.082 174.990 -0.002 0.000 1.260 101 C CA -1.427 57.580 59.018 -0.019 0.000 1.374 101 C CB 1.334 29.069 27.740 -0.008 0.000 1.739 101 C HN 0.018 nan 8.230 nan 0.000 0.479 102 V N 2.435 122.354 119.914 0.009 0.000 2.932 102 V HA 0.892 5.013 4.120 0.001 0.000 0.307 102 V C -1.665 174.480 176.094 0.085 0.000 1.147 102 V CA -0.192 62.129 62.300 0.035 0.000 0.951 102 V CB 2.145 33.935 31.823 -0.055 0.000 1.031 102 V HN 1.067 nan 8.190 nan 0.000 0.426 103 R N 4.073 124.697 120.500 0.207 0.000 2.548 103 R HA 0.311 4.652 4.340 0.001 0.000 0.280 103 R C -1.634 175.020 176.300 0.590 0.000 1.061 103 R CA -0.401 55.923 56.100 0.373 0.000 0.915 103 R CB 1.835 32.403 30.300 0.447 0.000 1.210 103 R HN 0.812 nan 8.270 nan 0.000 0.442 104 W N 1.654 123.202 121.300 0.413 0.000 2.216 104 W HA 0.407 5.068 4.660 0.001 0.000 0.326 104 W C 1.005 177.528 176.519 0.007 0.000 1.319 104 W CA -0.110 57.410 57.345 0.291 0.000 1.213 104 W CB 0.779 30.362 29.460 0.206 0.000 1.171 104 W HN 0.597 nan 8.180 nan 0.000 0.557 105 A N 5.307 127.980 122.820 -0.245 0.000 2.406 105 A HA 0.174 4.495 4.320 0.001 0.000 0.243 105 A C -1.457 175.977 177.584 -0.249 0.000 1.082 105 A CA -0.897 50.496 52.037 -1.073 0.000 0.786 105 A CB -0.063 18.135 19.000 -1.337 0.000 1.029 105 A HN 0.553 nan 8.150 nan 0.000 0.495 106 P HA -0.194 nan 4.420 nan 0.000 0.217 106 P C 0.961 178.250 177.300 -0.018 0.000 1.148 106 P CA 1.870 64.966 63.100 -0.008 0.000 0.828 106 P CB -0.173 31.542 31.700 0.025 0.000 0.783 107 N N -0.389 118.281 118.700 -0.050 0.000 2.515 107 N HA -0.104 4.637 4.740 0.001 0.000 0.185 107 N C 0.069 175.583 175.510 0.007 0.000 1.109 107 N CA 0.291 53.333 53.050 -0.015 0.000 0.903 107 N CB -0.628 37.854 38.487 -0.008 0.000 0.969 107 N HN 0.083 nan 8.380 nan 0.000 0.450 108 E N -0.796 119.418 120.200 0.023 0.000 2.971 108 E HA -0.185 4.165 4.350 0.001 0.000 0.278 108 E C 0.089 176.797 176.600 0.180 0.000 1.009 108 E CA 0.430 56.850 56.400 0.034 0.000 0.862 108 E CB -0.631 28.982 29.700 -0.145 0.000 1.436 108 E HN 0.495 nan 8.360 nan 0.000 0.434 109 K N 0.282 120.813 120.400 0.218 0.000 2.354 109 K HA 0.160 4.481 4.320 0.001 0.000 0.194 109 K C 0.597 177.461 176.600 0.440 0.000 1.045 109 K CA 0.734 57.187 56.287 0.276 0.000 1.026 109 K CB 0.564 33.152 32.500 0.148 0.000 0.866 109 K HN 0.207 nan 8.250 nan 0.000 0.530 110 K N 0.236 120.900 120.400 0.440 0.000 2.509 110 K HA 0.464 4.785 4.320 0.001 0.000 0.266 110 K C -0.828 176.079 176.600 0.513 0.000 0.987 110 K CA -0.974 55.585 56.287 0.453 0.000 0.868 110 K CB 1.931 34.594 32.500 0.272 0.000 1.421 110 K HN -0.120 nan 8.250 nan 0.000 0.444 111 F N -1.412 118.714 119.950 0.293 0.000 2.599 111 F HA 0.844 5.372 4.527 0.001 0.000 0.311 111 F C -1.423 174.552 175.800 0.291 0.000 1.076 111 F CA -1.229 56.872 58.000 0.168 0.000 0.937 111 F CB 1.649 40.366 39.000 -0.472 0.000 1.282 111 F HN 0.521 nan 8.300 nan 0.000 0.460 112 A N 2.103 125.238 122.820 0.525 0.000 2.318 112 A HA 0.767 5.087 4.320 0.001 0.000 0.317 112 A C -1.598 176.100 177.584 0.191 0.000 1.159 112 A CA -0.830 51.370 52.037 0.273 0.000 0.799 112 A CB 1.332 20.413 19.000 0.134 0.000 1.194 112 A HN 0.803 nan 8.150 nan 0.000 0.479 113 V N 2.465 122.441 119.914 0.104 0.000 2.378 113 V HA 0.594 4.714 4.120 0.001 0.000 0.288 113 V C 0.880 176.967 176.094 -0.011 0.000 1.016 113 V CA -0.305 62.033 62.300 0.064 0.000 0.840 113 V CB 1.383 33.252 31.823 0.077 0.000 0.994 113 V HN 1.101 nan 8.190 nan 0.000 0.431 114 G N 3.388 112.169 108.800 -0.031 0.000 2.390 114 G HA2 0.577 4.537 3.960 0.001 0.000 0.270 114 G HA3 0.577 4.537 3.960 0.001 0.000 0.270 114 G C -0.001 174.857 174.900 -0.070 0.000 1.211 114 G CA 0.144 45.205 45.100 -0.064 0.000 0.842 114 G HN 0.925 nan 8.290 nan 0.000 0.519 115 S N 0.197 115.840 115.700 -0.095 0.000 2.661 115 S HA 0.634 5.104 4.470 0.001 0.000 0.285 115 S C 1.063 175.596 174.600 -0.112 0.000 1.138 115 S CA -0.076 58.064 58.200 -0.100 0.000 0.855 115 S CB 1.631 64.763 63.200 -0.112 0.000 1.136 115 S HN 0.981 nan 8.310 nan 0.000 0.484 116 G N 0.326 109.063 108.800 -0.106 0.000 2.679 116 G HA2 0.059 4.020 3.960 0.001 0.000 0.212 116 G HA3 0.059 4.020 3.960 0.001 0.000 0.212 116 G C 0.768 175.600 174.900 -0.114 0.000 1.137 116 G CA 0.298 45.333 45.100 -0.109 0.000 0.787 116 G HN 0.675 nan 8.290 nan 0.000 0.534 117 S N 0.226 115.849 115.700 -0.128 0.000 2.701 117 S HA 0.134 4.605 4.470 0.001 0.000 0.220 117 S C 0.977 175.481 174.600 -0.159 0.000 0.954 117 S CA -0.387 57.727 58.200 -0.143 0.000 0.936 117 S CB -0.091 63.006 63.200 -0.171 0.000 0.777 117 S HN 0.557 nan 8.310 nan 0.000 0.518 118 R N -0.104 120.307 120.500 -0.148 0.000 3.332 118 R HA -0.122 4.218 4.340 0.001 0.000 0.263 118 R C -0.765 175.433 176.300 -0.170 0.000 1.053 118 R CA 0.282 56.296 56.100 -0.143 0.000 0.705 118 R CB -2.268 27.958 30.300 -0.123 0.000 1.166 118 R HN 0.250 nan 8.270 nan 0.000 0.427 119 V N 0.220 120.013 119.914 -0.201 0.000 3.204 119 V HA 0.607 4.728 4.120 0.001 0.000 0.298 119 V C -1.023 174.937 176.094 -0.223 0.000 1.328 119 V CA -0.970 61.178 62.300 -0.254 0.000 1.035 119 V CB 2.563 34.151 31.823 -0.391 0.000 1.095 119 V HN 0.244 nan 8.190 nan 0.000 0.442 120 I N 3.185 123.620 120.570 -0.226 0.000 2.355 120 I HA 0.427 4.598 4.170 0.001 0.000 0.288 120 I C -0.078 176.007 176.117 -0.052 0.000 0.999 120 I CA -0.296 60.908 61.300 -0.160 0.000 1.163 120 I CB 1.954 39.816 38.000 -0.230 0.000 1.316 120 I HN 0.473 nan 8.210 nan 0.000 0.454 121 S N 6.999 122.708 115.700 0.015 0.000 2.439 121 S HA 0.431 4.902 4.470 0.001 0.000 0.282 121 S C -0.027 174.606 174.600 0.054 0.000 1.170 121 S CA -0.473 57.801 58.200 0.124 0.000 1.054 121 S CB 0.362 63.619 63.200 0.095 0.000 0.956 121 S HN 0.267 nan 8.310 nan 0.000 0.490 122 I N 3.684 124.326 120.570 0.120 0.000 2.297 122 I HA 0.250 4.421 4.170 0.001 0.000 0.291 122 I C -0.016 176.131 176.117 0.050 0.000 1.033 122 I CA -0.614 60.784 61.300 0.163 0.000 1.253 122 I CB 0.051 38.287 38.000 0.392 0.000 1.396 122 I HN 0.549 nan 8.210 nan 0.000 0.476 123 C N 7.911 127.091 119.300 -0.200 0.000 2.355 123 C HA 0.762 5.223 4.460 0.001 0.000 0.332 123 C C -0.123 174.914 174.990 0.078 0.000 1.255 123 C CA -0.606 58.214 59.018 -0.329 0.000 1.792 123 C CB 0.510 27.646 27.740 -1.005 0.000 2.300 123 C HN 0.741 nan 8.230 nan 0.000 0.515 124 Y N -0.451 119.979 120.300 0.217 0.000 2.625 124 Y HA 0.745 5.296 4.550 0.002 0.000 0.338 124 Y C -1.179 174.854 175.900 0.222 0.000 1.123 124 Y CA -1.726 56.588 58.100 0.357 0.000 1.046 124 Y CB 0.770 39.328 38.460 0.163 0.000 1.299 124 Y HN 0.551 nan 8.280 nan 0.000 0.464 125 F N 2.114 121.931 119.950 -0.222 0.000 2.404 125 F HA 0.449 4.977 4.527 0.001 0.000 0.339 125 F C -0.279 175.469 175.800 -0.088 0.000 1.105 125 F CA -0.333 57.306 58.000 -0.601 0.000 1.087 125 F CB 1.112 39.463 39.000 -1.082 0.000 1.143 125 F HN 0.589 nan 8.300 nan 0.000 0.491 126 E N 5.549 125.490 120.200 -0.432 0.000 2.092 126 E HA 0.097 4.448 4.350 0.001 0.000 0.271 126 E C -0.308 176.094 176.600 -0.330 0.000 0.919 126 E CA -0.407 55.911 56.400 -0.136 0.000 0.760 126 E CB 1.313 31.070 29.700 0.095 0.000 1.106 126 E HN 0.715 nan 8.360 nan 0.000 0.408 127 Q N 1.683 121.460 119.800 -0.039 0.000 2.387 127 Q HA -0.058 4.282 4.340 0.001 0.000 0.211 127 Q C 0.519 176.476 176.000 -0.072 0.000 0.952 127 Q CA 0.609 56.434 55.803 0.036 0.000 0.957 127 Q CB 0.150 28.967 28.738 0.133 0.000 1.002 127 Q HN 0.541 nan 8.270 nan 0.000 0.502 128 E N 0.201 120.306 120.200 -0.159 0.000 2.206 128 E HA 0.046 4.397 4.350 0.001 0.000 0.195 128 E C 1.150 177.555 176.600 -0.326 0.000 0.935 128 E CA 0.232 56.525 56.400 -0.178 0.000 0.875 128 E CB 0.346 29.972 29.700 -0.124 0.000 0.841 128 E HN 0.297 nan 8.360 nan 0.000 0.477 129 N N 0.983 119.342 118.700 -0.569 0.000 2.205 129 N HA -0.016 4.725 4.740 0.001 0.000 0.201 129 N C -0.577 174.372 175.510 -0.933 0.000 1.128 129 N CA 0.309 52.774 53.050 -0.975 0.000 0.867 129 N CB 0.794 38.103 38.487 -1.962 0.000 0.996 129 N HN 0.043 nan 8.380 nan 0.000 0.503 130 D N 0.414 120.442 120.400 -0.621 0.000 2.837 130 D HA -0.155 4.485 4.640 0.001 0.000 0.230 130 D C -0.814 175.267 176.300 -0.366 0.000 1.152 130 D CA 0.809 54.565 54.000 -0.408 0.000 0.736 130 D CB -1.007 39.711 40.800 -0.138 0.000 1.084 130 D HN 0.583 nan 8.370 nan 0.000 0.429 131 W N -2.335 118.517 121.300 -0.748 0.000 3.047 131 W HA 0.624 5.285 4.660 0.001 0.000 0.341 131 W C -0.753 175.367 176.519 -0.665 0.000 1.225 131 W CA -1.703 55.353 57.345 -0.481 0.000 1.150 131 W CB 0.372 29.737 29.460 -0.158 0.000 1.470 131 W HN -0.087 nan 8.180 nan 0.000 0.578 132 W N 2.510 123.812 121.300 0.003 0.000 2.315 132 W HA 0.448 5.109 4.660 0.001 0.000 0.316 132 W C 0.183 176.381 176.519 -0.536 0.000 1.211 132 W CA -0.309 56.957 57.345 -0.133 0.000 1.201 132 W CB 1.390 30.889 29.460 0.065 0.000 1.184 132 W HN 0.335 nan 8.180 nan 0.000 0.544 133 V N 1.085 120.717 119.914 -0.470 0.000 3.046 133 V HA 0.830 4.951 4.120 0.001 0.000 0.316 133 V C -0.371 175.379 176.094 -0.573 0.000 1.104 133 V CA -1.505 60.376 62.300 -0.700 0.000 1.006 133 V CB 1.173 32.459 31.823 -0.894 0.000 1.058 133 V HN 0.790 nan 8.190 nan 0.000 0.440 134 C N 1.603 120.632 119.300 -0.452 0.000 2.797 134 C HA 0.785 5.246 4.460 0.001 0.000 0.306 134 C C -0.773 174.048 174.990 -0.283 0.000 1.207 134 C CA -0.645 58.187 59.018 -0.309 0.000 1.507 134 C CB 1.489 29.090 27.740 -0.233 0.000 2.028 134 C HN 1.112 nan 8.230 nan 0.000 0.475 135 K N 1.553 121.868 120.400 -0.141 0.000 2.207 135 K HA 0.458 4.779 4.320 0.001 0.000 0.255 135 K C -0.743 175.916 176.600 0.098 0.000 0.941 135 K CA -0.360 55.844 56.287 -0.138 0.000 0.825 135 K CB 1.446 33.741 32.500 -0.341 0.000 1.119 135 K HN 0.870 nan 8.250 nan 0.000 0.430 136 H N 1.467 120.601 119.070 0.105 0.000 2.467 136 H HA 0.342 4.899 4.556 0.001 0.000 0.331 136 H C -0.283 175.101 175.328 0.093 0.000 1.120 136 H CA -0.696 55.392 56.048 0.066 0.000 1.270 136 H CB 1.373 31.127 29.762 -0.013 0.000 1.466 136 H HN 0.237 nan 8.280 nan 0.000 0.504 137 I N 3.135 123.708 120.570 0.005 0.000 2.330 137 I HA 0.075 4.246 4.170 0.001 0.000 0.289 137 I C 0.485 176.407 176.117 -0.324 0.000 1.001 137 I CA -0.147 60.952 61.300 -0.334 0.000 1.193 137 I CB 1.572 39.137 38.000 -0.724 0.000 1.345 137 I HN 0.597 nan 8.210 nan 0.000 0.461 138 K N 5.701 125.966 120.400 -0.225 0.000 2.313 138 K HA 0.286 4.607 4.320 0.001 0.000 0.215 138 K C 0.263 176.785 176.600 -0.130 0.000 1.109 138 K CA 0.654 56.842 56.287 -0.165 0.000 0.895 138 K CB 0.330 32.782 32.500 -0.080 0.000 1.234 138 K HN 0.226 nan 8.250 nan 0.000 0.463 139 K N 2.341 122.697 120.400 -0.073 0.000 2.350 139 K HA 0.109 4.430 4.320 0.001 0.000 0.279 139 K C -2.130 174.519 176.600 0.081 0.000 1.027 139 K CA -1.155 55.126 56.287 -0.009 0.000 0.969 139 K CB 0.839 33.343 32.500 0.006 0.000 0.954 139 K HN 0.228 nan 8.250 nan 0.000 0.474 140 P HA 0.239 nan 4.420 nan 0.000 0.253 140 P C -0.511 176.792 177.300 0.006 0.000 1.872 140 P CA -0.271 62.844 63.100 0.025 0.000 1.148 140 P CB -0.025 31.678 31.700 0.005 0.000 1.753 141 I N 1.020 121.594 120.570 0.007 0.000 2.598 141 I HA 0.075 4.246 4.170 0.001 0.000 0.284 141 I C 1.615 177.691 176.117 -0.069 0.000 1.140 141 I CA 0.267 61.548 61.300 -0.031 0.000 1.420 141 I CB 0.554 38.521 38.000 -0.056 0.000 1.387 141 I HN -0.057 nan 8.210 nan 0.000 0.553 142 R N 3.029 123.477 120.500 -0.086 0.000 2.437 142 R HA 0.271 4.611 4.340 0.001 0.000 0.257 142 R C 0.144 176.374 176.300 -0.117 0.000 0.927 142 R CA -0.002 56.042 56.100 -0.094 0.000 1.078 142 R CB 0.812 31.059 30.300 -0.088 0.000 1.161 142 R HN 0.661 nan 8.270 nan 0.000 0.529 143 S N -1.000 114.620 115.700 -0.134 0.000 2.688 143 S HA 0.264 4.735 4.470 0.001 0.000 0.275 143 S C -0.758 173.757 174.600 -0.143 0.000 1.175 143 S CA -0.530 57.580 58.200 -0.150 0.000 0.818 143 S CB 1.695 64.777 63.200 -0.197 0.000 1.157 143 S HN -0.003 nan 8.310 nan 0.000 0.482 144 T N 1.908 116.371 114.554 -0.152 0.000 2.933 144 T HA 0.198 4.549 4.350 0.001 0.000 0.306 144 T C -0.301 174.322 174.700 -0.128 0.000 1.045 144 T CA 0.238 62.253 62.100 -0.142 0.000 1.143 144 T CB 0.025 68.798 68.868 -0.158 0.000 1.003 144 T HN 0.405 nan 8.240 nan 0.000 0.540 145 V N 6.454 126.302 119.914 -0.110 0.000 2.385 145 V HA 0.179 4.300 4.120 0.001 0.000 0.269 145 V C 1.138 177.189 176.094 -0.071 0.000 1.043 145 V CA -0.082 62.165 62.300 -0.089 0.000 0.906 145 V CB 0.967 32.737 31.823 -0.087 0.000 0.995 145 V HN 0.822 nan 8.190 nan 0.000 0.467 146 L N 3.503 124.694 121.223 -0.054 0.000 2.298 146 L HA 0.195 4.536 4.340 0.001 0.000 0.209 146 L C 0.871 177.744 176.870 0.005 0.000 1.084 146 L CA 0.548 55.375 54.840 -0.021 0.000 0.816 146 L CB 0.377 42.439 42.059 0.005 0.000 0.967 146 L HN 0.799 nan 8.230 nan 0.000 0.460 147 S N -0.624 115.076 115.700 -0.000 0.000 2.541 147 S HA 0.757 5.228 4.470 0.001 0.000 0.271 147 S C -0.963 173.627 174.600 -0.017 0.000 1.133 147 S CA -0.785 57.423 58.200 0.013 0.000 0.876 147 S CB 2.308 65.536 63.200 0.048 0.000 1.105 147 S HN 0.004 nan 8.310 nan 0.000 0.470 148 L N 1.164 122.382 121.223 -0.009 0.000 2.393 148 L HA 0.785 5.126 4.340 0.001 0.000 0.260 148 L C -1.573 175.296 176.870 -0.002 0.000 1.002 148 L CA -0.577 54.232 54.840 -0.052 0.000 0.818 148 L CB 2.365 44.371 42.059 -0.088 0.000 1.369 148 L HN 0.813 nan 8.230 nan 0.000 0.412 149 D N 0.243 120.630 120.400 -0.023 0.000 2.977 149 D HA 0.366 5.006 4.640 0.001 0.000 0.220 149 D C -1.720 174.727 176.300 0.246 0.000 1.267 149 D CA -0.233 53.856 54.000 0.148 0.000 0.884 149 D CB 1.440 42.362 40.800 0.204 0.000 1.667 149 D HN 0.189 nan 8.370 nan 0.000 0.536 150 W N 3.015 124.520 121.300 0.341 0.000 2.261 150 W HA 0.267 4.928 4.660 0.001 0.000 0.323 150 W C 1.097 177.767 176.519 0.250 0.000 1.243 150 W CA -0.500 57.037 57.345 0.319 0.000 1.210 150 W CB 0.682 30.286 29.460 0.239 0.000 1.149 150 W HN 0.311 nan 8.180 nan 0.000 0.562 151 H N 5.292 124.413 119.070 0.085 0.000 2.690 151 H HA 0.021 4.578 4.556 0.001 0.000 0.365 151 H C -1.298 173.982 175.328 -0.079 0.000 1.142 151 H CA -1.137 54.582 56.048 -0.548 0.000 1.417 151 H CB 1.404 30.662 29.762 -0.839 0.000 1.446 151 H HN 0.172 nan 8.280 nan 0.000 0.599 152 P HA -0.173 nan 4.420 nan 0.000 0.219 152 P C 0.775 178.160 177.300 0.142 0.000 1.146 152 P CA 1.357 64.437 63.100 -0.033 0.000 0.808 152 P CB 0.116 31.730 31.700 -0.144 0.000 0.779 153 N N -0.740 118.202 118.700 0.404 0.000 2.550 153 N HA -0.074 4.667 4.740 0.001 0.000 0.186 153 N C 0.514 176.102 175.510 0.130 0.000 1.110 153 N CA 0.718 53.894 53.050 0.211 0.000 0.912 153 N CB -0.981 37.573 38.487 0.111 0.000 0.968 153 N HN -0.102 nan 8.380 nan 0.000 0.448 154 S N -2.614 113.187 115.700 0.168 0.000 3.127 154 S HA -0.142 4.329 4.470 0.001 0.000 0.281 154 S C 0.709 175.425 174.600 0.194 0.000 1.293 154 S CA 0.902 59.143 58.200 0.068 0.000 1.156 154 S CB -1.741 61.425 63.200 -0.057 0.000 1.389 154 S HN 0.341 nan 8.310 nan 0.000 0.672 155 V N -0.116 119.954 119.914 0.259 0.000 2.721 155 V HA 0.272 4.393 4.120 0.001 0.000 0.236 155 V C 1.053 177.349 176.094 0.335 0.000 1.116 155 V CA 0.627 63.100 62.300 0.288 0.000 1.148 155 V CB -0.090 31.785 31.823 0.088 0.000 0.886 155 V HN 0.432 nan 8.190 nan 0.000 0.490 156 L N 2.069 123.368 121.223 0.126 0.000 2.456 156 L HA 0.261 4.602 4.340 0.001 0.000 0.272 156 L C -0.557 176.435 176.870 0.202 0.000 1.189 156 L CA 0.261 55.133 54.840 0.053 0.000 0.846 156 L CB 0.582 42.501 42.059 -0.233 0.000 1.111 156 L HN 0.220 nan 8.230 nan 0.000 0.475 157 L N 3.524 124.820 121.223 0.121 0.000 2.438 157 L HA 0.701 5.042 4.340 0.001 0.000 0.270 157 L C -0.387 176.499 176.870 0.026 0.000 0.972 157 L CA -0.140 54.669 54.840 -0.052 0.000 0.831 157 L CB 1.634 43.369 42.059 -0.539 0.000 1.273 157 L HN 0.607 nan 8.230 nan 0.000 0.405 158 A N 4.010 126.845 122.820 0.026 0.000 2.310 158 A HA 0.943 5.264 4.320 0.001 0.000 0.299 158 A C -0.422 177.069 177.584 -0.155 0.000 1.147 158 A CA 0.152 52.067 52.037 -0.203 0.000 0.818 158 A CB 0.859 19.562 19.000 -0.495 0.000 1.096 158 A HN 1.342 nan 8.150 nan 0.000 0.495 159 A N 1.166 123.893 122.820 -0.155 0.000 2.455 159 A HA 0.773 5.094 4.320 0.001 0.000 0.300 159 A C -0.069 177.433 177.584 -0.137 0.000 1.040 159 A CA 0.053 52.035 52.037 -0.092 0.000 0.697 159 A CB 1.471 20.491 19.000 0.033 0.000 1.265 159 A HN 1.859 nan 8.150 nan 0.000 0.407 160 G N 0.751 109.494 108.800 -0.096 0.000 2.461 160 G HA2 0.666 4.627 3.960 0.001 0.000 0.323 160 G HA3 0.666 4.627 3.960 0.001 0.000 0.323 160 G C -0.325 174.533 174.900 -0.068 0.000 1.229 160 G CA 0.136 45.178 45.100 -0.097 0.000 0.941 160 G HN 1.549 nan 8.290 nan 0.000 0.477 161 S N -0.428 115.225 115.700 -0.079 0.000 2.651 161 S HA 0.301 4.772 4.470 0.001 0.000 0.279 161 S C 0.371 174.922 174.600 -0.081 0.000 1.148 161 S CA -0.663 57.484 58.200 -0.087 0.000 0.837 161 S CB 1.373 64.511 63.200 -0.105 0.000 1.138 161 S HN 0.555 nan 8.310 nan 0.000 0.478 162 C N 1.441 120.666 119.300 -0.124 0.000 2.511 162 C HA 0.093 4.554 4.460 0.001 0.000 0.277 162 C C 1.366 176.136 174.990 -0.366 0.000 1.451 162 C CA 0.576 59.530 59.018 -0.106 0.000 1.735 162 C CB -2.024 25.567 27.740 -0.248 0.000 1.704 162 C HN 0.952 nan 8.230 nan 0.000 0.571 163 D N -0.892 119.255 120.400 -0.422 0.000 2.336 163 D HA 0.037 4.677 4.640 0.001 0.000 0.228 163 D C 0.691 176.630 176.300 -0.602 0.000 1.120 163 D CA -0.420 53.189 54.000 -0.652 0.000 0.839 163 D CB -0.794 39.819 40.800 -0.311 0.000 0.932 163 D HN 0.513 nan 8.370 nan 0.000 0.509 164 F N -1.636 118.329 119.950 0.024 0.000 2.699 164 F HA -0.241 4.287 4.527 0.001 0.000 0.343 164 F C 0.324 176.084 175.800 -0.067 0.000 0.633 164 F CA 0.166 58.154 58.000 -0.019 0.000 1.365 164 F CB -1.428 37.547 39.000 -0.042 0.000 1.795 164 F HN -0.029 nan 8.300 nan 0.000 0.304 165 K N 0.840 121.219 120.400 -0.035 0.000 2.207 165 K HA 0.640 4.961 4.320 0.001 0.000 0.255 165 K C -0.389 176.020 176.600 -0.318 0.000 0.941 165 K CA -0.506 55.674 56.287 -0.179 0.000 0.825 165 K CB 2.265 34.643 32.500 -0.202 0.000 1.119 165 K HN 0.170 nan 8.250 nan 0.000 0.430 166 C N 3.616 122.565 119.300 -0.585 0.000 2.303 166 C HA 0.574 5.035 4.460 0.001 0.000 0.326 166 C C -0.337 174.285 174.990 -0.614 0.000 1.285 166 C CA -0.481 58.097 59.018 -0.734 0.000 1.675 166 C CB -0.342 26.475 27.740 -1.538 0.000 2.289 166 C HN 0.756 nan 8.230 nan 0.000 0.512 167 R N 4.536 124.752 120.500 -0.473 0.000 2.854 167 R HA 0.742 5.083 4.340 0.001 0.000 0.271 167 R C -1.258 174.742 176.300 -0.499 0.000 0.994 167 R CA -0.703 55.065 56.100 -0.554 0.000 0.945 167 R CB 1.846 31.704 30.300 -0.737 0.000 1.194 167 R HN 0.671 nan 8.270 nan 0.000 0.476 168 I N 2.199 122.458 120.570 -0.517 0.000 2.436 168 I HA 0.396 4.567 4.170 0.001 0.000 0.289 168 I C -0.982 174.829 176.117 -0.511 0.000 1.010 168 I CA -0.449 60.604 61.300 -0.412 0.000 1.098 168 I CB 1.186 38.951 38.000 -0.392 0.000 1.266 168 I HN 0.350 nan 8.210 nan 0.000 0.434 169 F N 2.814 122.685 119.950 -0.131 0.000 2.579 169 F HA 0.442 4.970 4.527 0.002 0.000 0.324 169 F C 0.574 176.314 175.800 -0.101 0.000 1.058 169 F CA -0.858 57.061 58.000 -0.134 0.000 0.944 169 F CB 2.015 40.899 39.000 -0.194 0.000 1.245 169 F HN 0.280 nan 8.300 nan 0.000 0.477 170 S N 0.805 116.590 115.700 0.142 0.000 2.499 170 S HA 0.638 5.109 4.470 0.001 0.000 0.279 170 S C 0.097 174.724 174.600 0.045 0.000 1.219 170 S CA -0.249 58.018 58.200 0.112 0.000 1.062 170 S CB 1.009 64.288 63.200 0.132 0.000 0.978 170 S HN 0.772 nan 8.310 nan 0.000 0.489 171 A N 5.008 127.943 122.820 0.193 0.000 2.713 171 A HA 0.257 4.578 4.320 0.001 0.000 0.296 171 A C 0.045 177.951 177.584 0.538 0.000 1.255 171 A CA -0.615 51.592 52.037 0.284 0.000 0.955 171 A CB -0.547 18.714 19.000 0.435 0.000 1.149 171 A HN 0.961 nan 8.150 nan 0.000 0.538 172 Y N 1.514 122.003 120.300 0.315 0.000 2.745 172 Y HA 0.160 4.711 4.550 0.001 0.000 0.335 172 Y C -0.559 175.492 175.900 0.251 0.000 1.212 172 Y CA -0.085 58.166 58.100 0.252 0.000 1.535 172 Y CB 0.201 38.768 38.460 0.178 0.000 1.220 172 Y HN 0.221 nan 8.280 nan 0.000 0.531 173 I N 8.698 129.347 120.570 0.131 0.000 2.428 173 I HA 0.054 4.225 4.170 0.001 0.000 0.279 173 I C 0.739 176.683 176.117 -0.289 0.000 1.040 173 I CA -0.676 60.469 61.300 -0.258 0.000 1.171 173 I CB 1.461 39.270 38.000 -0.317 0.000 1.312 173 I HN 0.742 nan 8.210 nan 0.000 0.470 174 K N 5.164 125.241 120.400 -0.538 0.000 2.211 174 K HA -0.157 4.164 4.320 0.001 0.000 0.204 174 K C 0.827 177.358 176.600 -0.115 0.000 1.047 174 K CA 1.378 57.525 56.287 -0.232 0.000 0.935 174 K CB 0.033 32.376 32.500 -0.261 0.000 0.728 174 K HN 0.633 nan 8.250 nan 0.000 0.452 175 E N 1.398 121.473 120.200 -0.207 0.000 2.512 175 E HA -0.041 4.309 4.350 0.001 0.000 0.195 175 E C 1.296 177.821 176.600 -0.124 0.000 1.083 175 E CA 0.803 57.112 56.400 -0.151 0.000 0.873 175 E CB 0.188 29.791 29.700 -0.162 0.000 0.897 175 E HN 0.405 nan 8.360 nan 0.000 0.514 176 V N -2.724 117.120 119.914 -0.116 0.000 3.380 176 V HA 0.206 4.326 4.120 0.001 0.000 0.277 176 V C 0.151 176.255 176.094 0.018 0.000 1.590 176 V CA -0.085 62.190 62.300 -0.041 0.000 1.019 176 V CB -0.140 31.650 31.823 -0.055 0.000 0.828 176 V HN 0.292 nan 8.190 nan 0.000 0.427 177 E N 1.351 121.578 120.200 0.046 0.000 2.442 177 E HA 0.664 5.015 4.350 0.001 0.000 0.271 177 E C -1.275 175.412 176.600 0.145 0.000 1.002 177 E CA -0.733 55.721 56.400 0.091 0.000 0.864 177 E CB 1.806 31.575 29.700 0.114 0.000 1.573 177 E HN 0.515 nan 8.360 nan 0.000 0.456 178 E N 0.166 120.445 120.200 0.132 0.000 2.433 178 E HA 0.518 4.869 4.350 0.001 0.000 0.273 178 E C -0.991 175.632 176.600 0.037 0.000 0.950 178 E CA -1.235 55.253 56.400 0.146 0.000 0.796 178 E CB 1.178 30.927 29.700 0.082 0.000 1.330 178 E HN 0.225 nan 8.360 nan 0.000 0.455 179 R N 1.772 122.288 120.500 0.025 0.000 3.150 179 R HA 0.001 4.341 4.340 0.001 0.000 0.279 179 R C -2.074 174.120 176.300 -0.176 0.000 0.742 179 R CA -0.038 55.978 56.100 -0.139 0.000 1.080 179 R CB -0.932 29.352 30.300 -0.026 0.000 0.918 179 R HN 0.375 nan 8.270 nan 0.000 0.386 180 P HA 0.204 nan 4.420 nan 0.000 0.278 180 P C -0.801 176.427 177.300 -0.120 0.000 1.238 180 P CA -0.548 62.440 63.100 -0.188 0.000 0.794 180 P CB 1.146 32.702 31.700 -0.239 0.000 0.955 181 A N 4.338 127.119 122.820 -0.066 0.000 2.445 181 A HA 0.408 4.729 4.320 0.001 0.000 0.242 181 A C -1.919 175.642 177.584 -0.039 0.000 1.075 181 A CA -0.857 51.157 52.037 -0.039 0.000 0.777 181 A CB -1.479 17.511 19.000 -0.016 0.000 1.013 181 A HN 0.437 nan 8.150 nan 0.000 0.493 182 P HA 0.272 nan 4.420 nan 0.000 0.270 182 P C -0.117 177.180 177.300 -0.004 0.000 1.221 182 P CA 0.278 63.370 63.100 -0.013 0.000 0.788 182 P CB 0.470 32.167 31.700 -0.005 0.000 0.904 183 T N 0.557 115.117 114.554 0.010 0.000 2.868 183 T HA 0.315 4.666 4.350 0.001 0.000 0.306 183 T C -2.129 172.564 174.700 -0.011 0.000 1.224 183 T CA -0.920 61.191 62.100 0.019 0.000 1.012 183 T CB 1.412 70.320 68.868 0.067 0.000 1.221 183 T HN 0.113 nan 8.240 nan 0.000 0.499 184 P HA 0.005 nan 4.420 nan 0.000 0.226 184 P C 0.529 177.703 177.300 -0.210 0.000 1.146 184 P CA 0.849 63.829 63.100 -0.200 0.000 0.773 184 P CB 0.041 31.544 31.700 -0.329 0.000 0.772 185 W N 0.082 121.392 121.300 0.016 0.000 2.584 185 W HA 0.257 4.918 4.660 0.002 0.000 0.264 185 W C 1.071 177.604 176.519 0.023 0.000 1.264 185 W CA 0.834 58.194 57.345 0.025 0.000 1.306 185 W CB 0.082 29.560 29.460 0.029 0.000 1.110 185 W HN -0.046 nan 8.180 nan 0.000 0.606 186 G N -1.481 107.428 108.800 0.182 0.000 2.350 186 G HA2 0.045 4.006 3.960 0.001 0.000 0.305 186 G HA3 0.045 4.006 3.960 0.001 0.000 0.305 186 G C -0.065 174.878 174.900 0.072 0.000 1.479 186 G CA -0.299 44.871 45.100 0.116 0.000 0.949 186 G HN -0.228 nan 8.290 nan 0.000 0.651 187 S N -0.443 115.288 115.700 0.051 0.000 2.470 187 S HA 0.155 4.625 4.470 0.001 0.000 0.222 187 S C 0.785 175.403 174.600 0.031 0.000 1.024 187 S CA 0.607 58.825 58.200 0.030 0.000 0.931 187 S CB 0.059 63.275 63.200 0.025 0.000 0.791 187 S HN 0.409 nan 8.310 nan 0.000 0.513 188 K N 1.606 122.035 120.400 0.048 0.000 2.281 188 K HA 0.430 4.751 4.320 0.001 0.000 0.272 188 K C -0.721 175.922 176.600 0.072 0.000 1.048 188 K CA 0.194 56.516 56.287 0.058 0.000 0.898 188 K CB 1.132 33.669 32.500 0.063 0.000 1.128 188 K HN 0.224 nan 8.250 nan 0.000 0.460 189 M N 4.202 123.848 119.600 0.078 0.000 3.075 189 M HA 0.165 4.645 4.480 0.001 0.000 0.340 189 M C -2.313 174.130 176.300 0.238 0.000 1.329 189 M CA -1.563 53.799 55.300 0.104 0.000 0.778 189 M CB 1.216 33.827 32.600 0.019 0.000 1.389 189 M HN 0.089 nan 8.290 nan 0.000 0.499 190 P HA -0.013 nan 4.420 nan 0.000 0.269 190 P C -0.302 177.159 177.300 0.269 0.000 1.215 190 P CA -0.151 63.120 63.100 0.285 0.000 0.780 190 P CB 0.415 32.223 31.700 0.181 0.000 0.898 191 F N 1.834 121.856 119.950 0.119 0.000 2.612 191 F HA 0.233 4.761 4.527 0.001 0.000 0.389 191 F C 1.598 177.442 175.800 0.073 0.000 1.055 191 F CA 2.070 60.119 58.000 0.081 0.000 1.232 191 F CB -0.460 38.536 39.000 -0.005 0.000 1.044 191 F HN 0.718 nan 8.300 nan 0.000 0.560 192 G N 3.554 111.923 108.800 -0.718 0.000 2.179 192 G HA2 -0.346 3.615 3.960 0.001 0.000 0.260 192 G HA3 -0.346 3.615 3.960 0.001 0.000 0.260 192 G C 0.162 175.027 174.900 -0.058 0.000 0.977 192 G CA 0.211 45.005 45.100 -0.509 0.000 0.641 192 G HN 0.844 nan 8.290 nan 0.000 0.533 193 E N 0.214 120.429 120.200 0.024 0.000 2.417 193 E HA 0.384 4.735 4.350 0.001 0.000 0.261 193 E C 0.514 177.199 176.600 0.141 0.000 1.000 193 E CA -0.534 55.921 56.400 0.092 0.000 0.919 193 E CB 0.370 30.123 29.700 0.088 0.000 0.955 193 E HN 0.508 nan 8.360 nan 0.000 0.455 194 L N 6.040 127.321 121.223 0.097 0.000 2.325 194 L HA 0.107 4.448 4.340 0.001 0.000 0.284 194 L C 0.342 177.167 176.870 -0.074 0.000 1.089 194 L CA 0.338 55.136 54.840 -0.069 0.000 0.836 194 L CB 0.523 42.532 42.059 -0.083 0.000 1.184 194 L HN 0.763 nan 8.230 nan 0.000 0.444 195 M N 5.320 124.856 119.600 -0.105 0.000 2.486 195 M HA 0.236 4.716 4.480 0.001 0.000 0.264 195 M C -0.154 176.216 176.300 0.118 0.000 1.125 195 M CA 0.676 55.992 55.300 0.026 0.000 1.144 195 M CB -0.459 32.161 32.600 0.032 0.000 1.353 195 M HN 0.557 nan 8.290 nan 0.000 0.466 196 F N 0.165 119.985 119.950 -0.217 0.000 2.672 196 F HA 0.478 5.006 4.527 0.001 0.000 0.311 196 F C -1.607 174.008 175.800 -0.308 0.000 1.113 196 F CA -1.095 56.794 58.000 -0.184 0.000 0.996 196 F CB 1.344 40.231 39.000 -0.188 0.000 1.286 196 F HN 0.018 nan 8.300 nan 0.000 0.441 197 E N 3.780 123.172 120.200 -1.346 0.000 2.274 197 E HA 0.429 4.780 4.350 0.001 0.000 0.269 197 E C -1.161 174.718 176.600 -1.201 0.000 0.891 197 E CA -0.689 55.055 56.400 -1.094 0.000 0.784 197 E CB 1.722 31.090 29.700 -0.553 0.000 1.225 197 E HN 0.765 nan 8.360 nan 0.000 0.412 198 S N 2.213 117.298 115.700 -1.025 0.000 2.572 198 S HA 0.043 4.514 4.470 0.001 0.000 0.267 198 S C 0.628 175.099 174.600 -0.216 0.000 1.361 198 S CA 0.032 57.956 58.200 -0.462 0.000 1.009 198 S CB 0.989 63.994 63.200 -0.325 0.000 0.888 198 S HN 0.517 nan 8.310 nan 0.000 0.553 199 S N -0.624 115.064 115.700 -0.020 0.000 2.581 199 S HA 0.410 4.881 4.470 0.001 0.000 0.245 199 S C -0.032 174.585 174.600 0.028 0.000 1.115 199 S CA -0.510 57.685 58.200 -0.008 0.000 1.093 199 S CB -0.305 62.906 63.200 0.018 0.000 0.853 199 S HN 0.771 nan 8.310 nan 0.000 0.479 200 S N 0.807 116.535 115.700 0.047 0.000 2.532 200 S HA 0.645 5.116 4.470 0.001 0.000 0.301 200 S C 0.025 174.644 174.600 0.033 0.000 1.083 200 S CA -0.471 57.753 58.200 0.040 0.000 1.025 200 S CB 1.988 65.235 63.200 0.078 0.000 1.056 200 S HN 0.276 nan 8.310 nan 0.000 0.494 201 S N 2.785 118.469 115.700 -0.028 0.000 2.581 201 S HA 0.432 4.903 4.470 0.001 0.000 0.245 201 S C -0.927 173.405 174.600 -0.447 0.000 1.115 201 S CA -0.496 57.678 58.200 -0.042 0.000 1.093 201 S CB -1.129 62.062 63.200 -0.015 0.000 0.853 201 S HN 0.703 nan 8.310 nan 0.000 0.479 202 C N 0.767 119.801 119.300 -0.444 0.000 2.608 202 C HA 0.885 5.346 4.460 0.001 0.000 0.325 202 C C 0.532 175.259 174.990 -0.439 0.000 1.147 202 C CA -0.551 58.067 59.018 -0.666 0.000 1.359 202 C CB 0.342 27.873 27.740 -0.350 0.000 1.912 202 C HN 0.888 nan 8.230 nan 0.000 0.466 203 G N 3.099 111.559 108.800 -0.567 0.000 3.402 203 G HA2 -0.083 3.878 3.960 0.001 0.000 0.686 203 G HA3 -0.083 3.878 3.960 0.001 0.000 0.686 203 G C -0.544 174.421 174.900 0.108 0.000 0.983 203 G CA -0.814 44.139 45.100 -0.245 0.000 0.821 203 G HN 0.771 nan 8.290 nan 0.000 0.500 204 W N 1.920 123.368 121.300 0.248 0.000 2.257 204 W HA 0.348 5.009 4.660 0.002 0.000 0.337 204 W C 0.630 177.061 176.519 -0.147 0.000 1.321 204 W CA -0.593 56.745 57.345 -0.012 0.000 1.267 204 W CB 0.306 29.628 29.460 -0.230 0.000 1.187 204 W HN 0.461 nan 8.180 nan 0.000 0.565 205 V N 5.331 125.308 119.914 0.105 0.000 2.322 205 V HA -0.019 4.102 4.120 0.001 0.000 0.258 205 V C 1.333 177.470 176.094 0.071 0.000 1.074 205 V CA -0.313 62.051 62.300 0.106 0.000 0.909 205 V CB -0.035 31.830 31.823 0.070 0.000 1.090 205 V HN 0.574 nan 8.190 nan 0.000 0.486 206 H N 3.339 122.538 119.070 0.216 0.000 2.436 206 H HA 0.161 4.718 4.556 0.001 0.000 0.294 206 H C 1.175 176.564 175.328 0.103 0.000 1.048 206 H CA 1.151 57.296 56.048 0.162 0.000 1.353 206 H CB 0.761 30.630 29.762 0.179 0.000 1.414 206 H HN 0.663 nan 8.280 nan 0.000 0.536 207 G N 0.126 109.067 108.800 0.235 0.000 2.706 207 G HA2 0.483 4.444 3.960 0.001 0.000 0.297 207 G HA3 0.483 4.444 3.960 0.001 0.000 0.297 207 G C -1.094 173.896 174.900 0.150 0.000 1.403 207 G CA -0.232 44.960 45.100 0.152 0.000 0.954 207 G HN 0.191 nan 8.290 nan 0.000 0.500 208 V N -2.122 117.854 119.914 0.104 0.000 3.007 208 V HA 0.904 5.025 4.120 0.001 0.000 0.311 208 V C -0.725 175.417 176.094 0.079 0.000 1.120 208 V CA -1.198 61.158 62.300 0.092 0.000 0.980 208 V CB 1.358 33.178 31.823 -0.006 0.000 1.033 208 V HN 1.322 nan 8.190 nan 0.000 0.429 209 C N 3.612 122.968 119.300 0.093 0.000 2.931 209 C HA 0.715 5.176 4.460 0.001 0.000 0.370 209 C C -0.917 174.253 174.990 0.300 0.000 1.071 209 C CA -0.507 58.633 59.018 0.203 0.000 1.266 209 C CB 0.771 28.660 27.740 0.250 0.000 1.691 209 C HN 0.940 nan 8.230 nan 0.000 0.511 210 F N 3.958 124.069 119.950 0.268 0.000 2.384 210 F HA 0.457 4.985 4.527 0.001 0.000 0.338 210 F C 1.401 177.123 175.800 -0.128 0.000 1.103 210 F CA 0.201 58.279 58.000 0.131 0.000 1.157 210 F CB 1.663 40.697 39.000 0.056 0.000 1.167 210 F HN 0.790 nan 8.300 nan 0.000 0.529 211 S N 2.290 117.710 115.700 -0.467 0.000 2.598 211 S HA 0.218 4.689 4.470 0.001 0.000 0.256 211 S C 1.159 175.556 174.600 -0.339 0.000 1.350 211 S CA -0.341 57.227 58.200 -1.054 0.000 0.984 211 S CB 0.932 63.485 63.200 -1.077 0.000 0.930 211 S HN 0.819 nan 8.310 nan 0.000 0.577 212 A N 1.774 124.439 122.820 -0.258 0.000 1.908 212 A HA -0.178 4.143 4.320 0.001 0.000 0.218 212 A C 1.954 179.455 177.584 -0.138 0.000 1.181 212 A CA 1.981 53.948 52.037 -0.116 0.000 0.627 212 A CB -1.438 17.528 19.000 -0.056 0.000 0.818 212 A HN 1.016 nan 8.150 nan 0.000 0.445 213 N N -1.888 116.723 118.700 -0.148 0.000 2.422 213 N HA 0.271 5.011 4.740 0.001 0.000 0.181 213 N C 1.095 176.490 175.510 -0.191 0.000 1.080 213 N CA 1.408 54.383 53.050 -0.126 0.000 0.893 213 N CB -0.224 38.224 38.487 -0.065 0.000 0.973 213 N HN 0.843 nan 8.380 nan 0.000 0.456 214 G N -0.521 108.134 108.800 -0.241 0.000 2.199 214 G HA2 -0.358 3.603 3.960 0.001 0.000 0.254 214 G HA3 -0.358 3.603 3.960 0.001 0.000 0.254 214 G C 1.031 176.143 174.900 0.352 0.000 0.982 214 G CA 0.774 45.694 45.100 -0.300 0.000 0.632 214 G HN 0.811 nan 8.290 nan 0.000 0.529 215 S N -0.675 115.124 115.700 0.164 0.000 2.562 215 S HA 0.365 4.836 4.470 0.001 0.000 0.221 215 S C 0.976 175.640 174.600 0.106 0.000 0.975 215 S CA 0.712 58.943 58.200 0.051 0.000 0.918 215 S CB 0.272 63.425 63.200 -0.078 0.000 0.772 215 S HN 0.655 nan 8.310 nan 0.000 0.531 216 R N -0.140 120.506 120.500 0.243 0.000 2.686 216 R HA 0.765 5.106 4.340 0.001 0.000 0.286 216 R C -1.830 174.710 176.300 0.400 0.000 0.969 216 R CA -0.634 55.617 56.100 0.252 0.000 0.898 216 R CB 2.356 32.698 30.300 0.070 0.000 1.183 216 R HN 0.138 nan 8.270 nan 0.000 0.456 217 V N 1.398 121.537 119.914 0.375 0.000 2.709 217 V HA 0.849 4.970 4.120 0.001 0.000 0.308 217 V C -1.232 175.044 176.094 0.304 0.000 1.062 217 V CA -0.396 62.016 62.300 0.186 0.000 0.901 217 V CB 1.839 33.476 31.823 -0.311 0.000 1.003 217 V HN 0.946 nan 8.190 nan 0.000 0.425 218 A N 5.632 128.623 122.820 0.284 0.000 2.413 218 A HA 1.056 5.377 4.320 0.001 0.000 0.307 218 A C -1.449 176.268 177.584 0.223 0.000 1.087 218 A CA -0.516 51.560 52.037 0.065 0.000 0.750 218 A CB 1.555 20.375 19.000 -0.300 0.000 1.296 218 A HN 1.689 nan 8.150 nan 0.000 0.423 219 W N 0.102 121.329 121.300 -0.121 0.000 3.213 219 W HA 0.623 5.284 4.660 0.001 0.000 0.318 219 W C -1.492 174.976 176.519 -0.085 0.000 1.248 219 W CA -1.035 56.260 57.345 -0.082 0.000 1.187 219 W CB 0.780 30.210 29.460 -0.049 0.000 1.403 219 W HN 0.862 nan 8.180 nan 0.000 0.556 220 V N 0.322 120.304 119.914 0.113 0.000 2.628 220 V HA 0.884 5.005 4.120 0.001 0.000 0.306 220 V C -0.418 175.798 176.094 0.203 0.000 1.045 220 V CA -0.681 61.638 62.300 0.030 0.000 0.905 220 V CB 1.091 32.921 31.823 0.012 0.000 0.997 220 V HN 0.710 nan 8.190 nan 0.000 0.436 221 S N 0.695 116.490 115.700 0.159 0.000 2.671 221 S HA 0.468 4.939 4.470 0.001 0.000 0.299 221 S C 0.376 175.114 174.600 0.230 0.000 1.116 221 S CA -0.373 57.958 58.200 0.218 0.000 0.912 221 S CB 1.525 64.835 63.200 0.183 0.000 1.130 221 S HN 1.021 nan 8.310 nan 0.000 0.501 222 H N 1.388 120.540 119.070 0.136 0.000 2.545 222 H HA -0.030 4.526 4.556 0.001 0.000 0.282 222 H C 0.974 176.288 175.328 -0.024 0.000 1.020 222 H CA 1.582 57.721 56.048 0.152 0.000 1.243 222 H CB 0.103 29.890 29.762 0.041 0.000 1.377 222 H HN 0.567 nan 8.280 nan 0.000 0.581 223 D N -0.920 119.453 120.400 -0.044 0.000 2.344 223 D HA -0.009 4.632 4.640 0.001 0.000 0.242 223 D C 0.054 176.293 176.300 -0.103 0.000 1.159 223 D CA 0.373 54.310 54.000 -0.106 0.000 0.859 223 D CB -0.600 40.126 40.800 -0.123 0.000 0.925 223 D HN 0.069 nan 8.370 nan 0.000 0.510 224 S N -0.809 114.829 115.700 -0.105 0.000 3.614 224 S HA -0.158 4.313 4.470 0.001 0.000 0.360 224 S C 0.205 174.744 174.600 -0.101 0.000 1.023 224 S CA 1.005 59.147 58.200 -0.097 0.000 1.114 224 S CB -2.039 61.099 63.200 -0.103 0.000 0.907 224 S HN 0.856 nan 8.310 nan 0.000 0.470 225 T N -2.500 111.986 114.554 -0.113 0.000 2.908 225 T HA 0.790 5.140 4.350 0.001 0.000 0.290 225 T C -0.324 174.218 174.700 -0.263 0.000 1.034 225 T CA -0.620 61.375 62.100 -0.175 0.000 1.010 225 T CB 2.201 70.975 68.868 -0.158 0.000 1.068 225 T HN 0.386 nan 8.240 nan 0.000 0.481 226 V N 0.988 120.654 119.914 -0.413 0.000 2.555 226 V HA 0.724 4.845 4.120 0.001 0.000 0.302 226 V C -0.931 174.781 176.094 -0.636 0.000 1.038 226 V CA -0.497 61.456 62.300 -0.578 0.000 0.887 226 V CB 0.811 32.093 31.823 -0.902 0.000 0.991 226 V HN 1.308 nan 8.190 nan 0.000 0.434 227 C N 5.842 124.606 119.300 -0.893 0.000 2.889 227 C HA 0.750 5.211 4.460 0.001 0.000 0.307 227 C C -0.532 173.846 174.990 -1.020 0.000 1.251 227 C CA -0.975 57.400 59.018 -1.072 0.000 1.593 227 C CB 1.383 28.069 27.740 -1.757 0.000 2.104 227 C HN 0.979 nan 8.230 nan 0.000 0.476 228 L N 2.022 122.833 121.223 -0.686 0.000 2.476 228 L HA 0.738 5.079 4.340 0.001 0.000 0.269 228 L C -0.515 176.235 176.870 -0.199 0.000 0.965 228 L CA -0.031 54.566 54.840 -0.405 0.000 0.845 228 L CB 1.226 43.011 42.059 -0.456 0.000 1.259 228 L HN 0.872 nan 8.230 nan 0.000 0.403 229 A N 3.221 126.081 122.820 0.065 0.000 2.276 229 A HA 0.607 4.928 4.320 0.001 0.000 0.316 229 A C -1.181 176.440 177.584 0.062 0.000 1.229 229 A CA -0.558 51.558 52.037 0.131 0.000 0.851 229 A CB 0.509 19.580 19.000 0.120 0.000 1.165 229 A HN 0.666 nan 8.150 nan 0.000 0.513 230 D N 3.169 123.562 120.400 -0.012 0.000 2.443 230 D HA 0.415 5.056 4.640 0.001 0.000 0.221 230 D C 1.137 177.320 176.300 -0.195 0.000 1.097 230 D CA 0.228 54.191 54.000 -0.061 0.000 0.865 230 D CB 1.529 42.363 40.800 0.057 0.000 1.034 230 D HN 0.548 nan 8.370 nan 0.000 0.511 231 A N 2.204 124.721 122.820 -0.504 0.000 2.070 231 A HA -0.150 4.171 4.320 0.001 0.000 0.220 231 A C 1.330 178.669 177.584 -0.409 0.000 1.159 231 A CA 1.006 52.554 52.037 -0.814 0.000 0.656 231 A CB 0.092 18.060 19.000 -1.720 0.000 0.800 231 A HN 0.283 nan 8.150 nan 0.000 0.453 232 D N -0.409 119.846 120.400 -0.242 0.000 2.340 232 D HA 0.057 4.698 4.640 0.001 0.000 0.220 232 D C 0.445 176.705 176.300 -0.067 0.000 1.039 232 D CA 0.663 54.584 54.000 -0.132 0.000 0.866 232 D CB 0.141 40.893 40.800 -0.080 0.000 0.913 232 D HN 0.436 nan 8.370 nan 0.000 0.523 233 K N 1.144 121.511 120.400 -0.055 0.000 3.167 233 K HA 0.102 4.423 4.320 0.001 0.000 0.208 233 K C -0.221 176.377 176.600 -0.004 0.000 1.159 233 K CA -0.449 55.835 56.287 -0.005 0.000 1.018 233 K CB 0.909 33.437 32.500 0.046 0.000 0.927 233 K HN -0.276 nan 8.250 nan 0.000 0.476 234 K N 0.625 121.006 120.400 -0.032 0.000 3.071 234 K HA -0.225 4.096 4.320 0.001 0.000 0.265 234 K C 0.098 176.722 176.600 0.039 0.000 1.060 234 K CA 0.867 57.154 56.287 -0.000 0.000 0.767 234 K CB -2.087 30.428 32.500 0.026 0.000 1.241 234 K HN 0.737 nan 8.250 nan 0.000 0.486 235 M N -3.384 116.209 119.600 -0.011 0.000 2.653 235 M HA -0.280 4.201 4.480 0.001 0.000 0.203 235 M C 0.441 176.832 176.300 0.151 0.000 0.502 235 M CA 1.291 56.630 55.300 0.065 0.000 0.601 235 M CB -1.945 30.802 32.600 0.246 0.000 2.228 235 M HN 0.424 nan 8.290 nan 0.000 0.711 236 A N 0.597 123.478 122.820 0.102 0.000 2.498 236 A HA 0.467 4.788 4.320 0.001 0.000 0.239 236 A C 0.366 178.034 177.584 0.140 0.000 1.068 236 A CA -0.054 52.057 52.037 0.123 0.000 0.766 236 A CB 0.400 19.458 19.000 0.098 0.000 1.003 236 A HN 0.316 nan 8.150 nan 0.000 0.497 237 V N 2.222 122.229 119.914 0.155 0.000 2.384 237 V HA 0.552 4.673 4.120 0.001 0.000 0.287 237 V C 0.615 176.746 176.094 0.061 0.000 1.020 237 V CA -0.177 62.207 62.300 0.139 0.000 0.850 237 V CB 1.042 33.013 31.823 0.246 0.000 0.987 237 V HN 1.141 nan 8.190 nan 0.000 0.436 238 A N 4.008 126.828 122.820 0.001 0.000 2.301 238 A HA 0.794 5.115 4.320 0.001 0.000 0.298 238 A C 0.217 177.730 177.584 -0.119 0.000 1.185 238 A CA -0.229 51.808 52.037 -0.000 0.000 0.830 238 A CB 0.633 19.692 19.000 0.098 0.000 1.112 238 A HN 0.734 nan 8.150 nan 0.000 0.508 239 T N 1.789 116.286 114.554 -0.095 0.000 2.908 239 T HA 0.608 4.959 4.350 0.001 0.000 0.290 239 T C -1.278 173.344 174.700 -0.130 0.000 1.034 239 T CA -0.298 61.706 62.100 -0.161 0.000 1.010 239 T CB 1.311 70.110 68.868 -0.116 0.000 1.068 239 T HN 0.584 nan 8.240 nan 0.000 0.481 240 L N 2.486 123.600 121.223 -0.183 0.000 2.482 240 L HA 0.770 5.111 4.340 0.001 0.000 0.269 240 L C -0.771 176.016 176.870 -0.139 0.000 0.967 240 L CA -0.721 54.042 54.840 -0.127 0.000 0.851 240 L CB 1.092 43.078 42.059 -0.123 0.000 1.242 240 L HN 0.795 nan 8.230 nan 0.000 0.404 241 A N 3.288 126.057 122.820 -0.085 0.000 2.276 241 A HA 0.653 4.974 4.320 0.001 0.000 0.300 241 A C 0.100 177.644 177.584 -0.067 0.000 1.235 241 A CA -0.076 51.912 52.037 -0.083 0.000 0.867 241 A CB 0.460 19.419 19.000 -0.068 0.000 1.137 241 A HN 0.789 nan 8.150 nan 0.000 0.527 242 S N 1.490 117.146 115.700 -0.073 0.000 2.610 242 S HA 0.219 4.690 4.470 0.001 0.000 0.273 242 S C 0.691 175.236 174.600 -0.090 0.000 1.274 242 S CA -0.341 57.814 58.200 -0.075 0.000 1.023 242 S CB 0.650 63.828 63.200 -0.037 0.000 0.962 242 S HN 0.685 nan 8.310 nan 0.000 0.523 243 E N 1.152 121.282 120.200 -0.118 0.000 2.478 243 E HA 0.068 4.419 4.350 0.001 0.000 0.194 243 E C 0.792 177.347 176.600 -0.076 0.000 1.045 243 E CA 0.413 56.758 56.400 -0.093 0.000 0.868 243 E CB 0.270 29.909 29.700 -0.101 0.000 0.885 243 E HN 0.826 nan 8.360 nan 0.000 0.505 244 T N -2.333 112.174 114.554 -0.078 0.000 2.797 244 T HA 0.464 4.815 4.350 0.001 0.000 0.267 244 T C 0.349 175.012 174.700 -0.061 0.000 0.986 244 T CA -0.865 61.203 62.100 -0.053 0.000 0.999 244 T CB 0.553 69.404 68.868 -0.029 0.000 1.508 244 T HN -0.131 nan 8.240 nan 0.000 0.595 245 L N 1.587 122.774 121.223 -0.060 0.000 2.439 245 L HA 0.423 4.764 4.340 0.001 0.000 0.261 245 L C -2.190 174.641 176.870 -0.066 0.000 1.153 245 L CA -2.373 52.428 54.840 -0.065 0.000 0.808 245 L CB 0.146 42.187 42.059 -0.030 0.000 1.126 245 L HN 0.472 nan 8.230 nan 0.000 0.460 246 P HA 0.066 nan 4.420 nan 0.000 0.266 246 P C -0.825 176.456 177.300 -0.031 0.000 1.195 246 P CA 0.103 63.155 63.100 -0.080 0.000 0.768 246 P CB 0.350 31.913 31.700 -0.228 0.000 0.838 247 L N 3.155 124.363 121.223 -0.025 0.000 2.350 247 L HA 0.260 4.601 4.340 0.001 0.000 0.275 247 L C 1.495 178.328 176.870 -0.062 0.000 1.099 247 L CA -0.254 54.557 54.840 -0.048 0.000 0.808 247 L CB 0.411 42.471 42.059 0.002 0.000 1.149 247 L HN 0.344 nan 8.230 nan 0.000 0.442 248 L N 2.255 123.391 121.223 -0.144 0.000 2.672 248 L HA 0.460 4.801 4.340 0.001 0.000 0.236 248 L C 0.435 177.297 176.870 -0.014 0.000 1.092 248 L CA 0.064 54.805 54.840 -0.165 0.000 0.887 248 L CB 0.384 42.254 42.059 -0.315 0.000 1.168 248 L HN 0.700 nan 8.230 nan 0.000 0.502 249 A N -0.037 122.778 122.820 -0.009 0.000 2.574 249 A HA 0.725 5.046 4.320 0.001 0.000 0.297 249 A C -1.619 175.973 177.584 0.014 0.000 1.062 249 A CA -0.421 51.629 52.037 0.022 0.000 0.686 249 A CB 2.399 21.412 19.000 0.022 0.000 1.285 249 A HN -0.194 nan 8.150 nan 0.000 0.403 250 V N 0.627 120.553 119.914 0.020 0.000 3.048 250 V HA 0.904 5.025 4.120 0.001 0.000 0.303 250 V C -0.884 175.204 176.094 -0.010 0.000 1.214 250 V CA 0.523 62.811 62.300 -0.021 0.000 0.984 250 V CB 2.287 34.079 31.823 -0.052 0.000 1.054 250 V HN 1.660 nan 8.190 nan 0.000 0.430 251 T N 4.861 119.379 114.554 -0.061 0.000 2.932 251 T HA 0.632 4.983 4.350 0.001 0.000 0.318 251 T C -1.235 173.435 174.700 -0.050 0.000 1.265 251 T CA -0.263 61.842 62.100 0.009 0.000 1.036 251 T CB 1.013 69.909 68.868 0.048 0.000 1.209 251 T HN 0.456 nan 8.240 nan 0.000 0.484 252 F N 3.431 123.396 119.950 0.026 0.000 2.410 252 F HA 0.396 4.924 4.527 0.001 0.000 0.334 252 F C 1.650 177.456 175.800 0.010 0.000 1.134 252 F CA -0.220 57.795 58.000 0.026 0.000 1.227 252 F CB 0.793 39.827 39.000 0.057 0.000 1.194 252 F HN 0.573 nan 8.300 nan 0.000 0.571 253 I N -2.058 118.625 120.570 0.188 0.000 4.456 253 I HA 0.302 4.473 4.170 0.001 0.000 0.329 253 I C 0.196 176.398 176.117 0.141 0.000 1.313 253 I CA 0.066 61.437 61.300 0.118 0.000 1.205 253 I CB 0.555 38.573 38.000 0.029 0.000 1.179 253 I HN 0.532 nan 8.210 nan 0.000 0.419 254 T N -3.212 111.455 114.554 0.189 0.000 2.754 254 T HA 0.353 4.704 4.350 0.001 0.000 0.296 254 T C 0.423 175.260 174.700 0.229 0.000 1.205 254 T CA -0.483 61.714 62.100 0.161 0.000 1.009 254 T CB 1.863 70.803 68.868 0.121 0.000 1.368 254 T HN -0.057 nan 8.240 nan 0.000 0.509 255 E N 0.492 120.777 120.200 0.141 0.000 2.265 255 E HA -0.004 4.347 4.350 0.001 0.000 0.196 255 E C 1.315 178.080 176.600 0.276 0.000 0.996 255 E CA 1.144 57.614 56.400 0.116 0.000 0.832 255 E CB -0.149 29.587 29.700 0.059 0.000 0.756 255 E HN 0.617 nan 8.360 nan 0.000 0.491 256 S N -0.678 115.186 115.700 0.274 0.000 2.701 256 S HA 0.201 4.672 4.470 0.001 0.000 0.242 256 S C 0.099 174.849 174.600 0.250 0.000 1.025 256 S CA -0.309 58.075 58.200 0.306 0.000 1.016 256 S CB 1.046 64.368 63.200 0.204 0.000 0.977 256 S HN -0.108 nan 8.310 nan 0.000 0.546 257 S N 1.557 117.391 115.700 0.222 0.000 2.521 257 S HA 0.702 5.173 4.470 0.001 0.000 0.295 257 S C -0.921 173.699 174.600 0.033 0.000 1.098 257 S CA -0.602 57.664 58.200 0.111 0.000 0.999 257 S CB 1.490 64.733 63.200 0.072 0.000 1.034 257 S HN 0.224 nan 8.310 nan 0.000 0.483 258 L N 2.266 123.457 121.223 -0.054 0.000 2.354 258 L HA 0.752 5.093 4.340 0.001 0.000 0.269 258 L C -1.004 175.802 176.870 -0.107 0.000 1.005 258 L CA -1.004 53.740 54.840 -0.159 0.000 0.819 258 L CB 1.907 43.820 42.059 -0.244 0.000 1.311 258 L HN 0.309 nan 8.230 nan 0.000 0.423 259 V N 1.441 121.237 119.914 -0.197 0.000 2.555 259 V HA 0.882 5.002 4.120 0.001 0.000 0.302 259 V C -0.164 175.824 176.094 -0.176 0.000 1.038 259 V CA -0.385 61.747 62.300 -0.280 0.000 0.887 259 V CB 1.625 33.053 31.823 -0.658 0.000 0.991 259 V HN 0.895 nan 8.190 nan 0.000 0.434 260 A N 3.453 126.230 122.820 -0.072 0.000 2.515 260 A HA 1.069 5.390 4.320 0.001 0.000 0.296 260 A C -0.626 176.948 177.584 -0.018 0.000 1.094 260 A CA -0.129 51.911 52.037 0.005 0.000 0.718 260 A CB 2.137 21.231 19.000 0.157 0.000 1.307 260 A HN 1.676 nan 8.150 nan 0.000 0.408 261 A N -0.710 122.089 122.820 -0.034 0.000 2.602 261 A HA 0.997 5.318 4.320 0.001 0.000 0.290 261 A C 0.029 177.536 177.584 -0.128 0.000 1.114 261 A CA 0.172 52.158 52.037 -0.086 0.000 0.683 261 A CB 1.062 20.016 19.000 -0.076 0.000 1.281 261 A HN 2.605 nan 8.150 nan 0.000 0.416 262 G N -1.029 107.648 108.800 -0.206 0.000 2.637 262 G HA2 0.321 4.282 3.960 0.001 0.000 0.112 262 G HA3 0.321 4.282 3.960 0.001 0.000 0.112 262 G C 0.222 174.924 174.900 -0.331 0.000 1.181 262 G CA 0.189 45.114 45.100 -0.292 0.000 1.150 262 G HN 0.687 nan 8.290 nan 0.000 0.561 263 H N 0.986 119.965 119.070 -0.152 0.000 2.521 263 H HA 0.002 4.559 4.556 0.001 0.000 0.286 263 H C 1.615 176.847 175.328 -0.159 0.000 1.034 263 H CA 1.468 57.443 56.048 -0.123 0.000 1.278 263 H CB 0.241 29.949 29.762 -0.090 0.000 1.386 263 H HN 0.287 nan 8.280 nan 0.000 0.567 264 D N -0.345 119.931 120.400 -0.206 0.000 2.269 264 D HA -0.049 4.592 4.640 0.001 0.000 0.208 264 D C 1.195 177.245 176.300 -0.418 0.000 0.963 264 D CA 0.608 54.371 54.000 -0.395 0.000 0.864 264 D CB 0.114 40.373 40.800 -0.902 0.000 0.936 264 D HN 0.343 nan 8.370 nan 0.000 0.505 265 C N -1.143 117.961 119.300 -0.326 0.000 5.094 265 C HA -0.176 4.285 4.460 0.001 0.000 0.230 265 C C -0.096 174.931 174.990 0.063 0.000 1.190 265 C CA -0.171 58.801 59.018 -0.076 0.000 1.390 265 C CB -2.862 24.935 27.740 0.094 0.000 1.816 265 C HN 0.394 nan 8.230 nan 0.000 0.654 266 F N -1.927 118.071 119.950 0.081 0.000 2.613 266 F HA 0.872 5.400 4.527 0.001 0.000 0.310 266 F C -2.987 172.791 175.800 -0.037 0.000 1.085 266 F CA -3.230 54.814 58.000 0.073 0.000 0.945 266 F CB 0.266 39.314 39.000 0.080 0.000 1.298 266 F HN -0.205 nan 8.300 nan 0.000 0.455 267 P HA 0.416 nan 4.420 nan 0.000 0.279 267 P C -0.840 176.484 177.300 0.041 0.000 1.239 267 P CA -0.368 62.693 63.100 -0.065 0.000 0.789 267 P CB 1.627 33.108 31.700 -0.364 0.000 0.933 268 V N 1.016 120.913 119.914 -0.027 0.000 3.001 268 V HA 0.687 4.808 4.120 0.001 0.000 0.314 268 V C -0.738 175.146 176.094 -0.350 0.000 1.099 268 V CA -1.284 60.946 62.300 -0.116 0.000 0.989 268 V CB 1.904 33.716 31.823 -0.017 0.000 1.040 268 V HN 0.367 nan 8.190 nan 0.000 0.434 269 L N 2.615 123.523 121.223 -0.526 0.000 2.317 269 L HA 0.824 5.164 4.340 0.001 0.000 0.281 269 L C -1.208 175.221 176.870 -0.735 0.000 1.024 269 L CA -0.103 54.444 54.840 -0.487 0.000 0.810 269 L CB 1.254 43.106 42.059 -0.345 0.000 1.240 269 L HN 0.686 nan 8.230 nan 0.000 0.427 270 F N 1.641 121.516 119.950 -0.125 0.000 2.551 270 F HA 0.706 5.234 4.527 0.001 0.000 0.316 270 F C 0.114 175.875 175.800 -0.064 0.000 1.089 270 F CA -0.520 57.432 58.000 -0.080 0.000 0.915 270 F CB 2.510 41.473 39.000 -0.061 0.000 1.186 270 F HN 0.575 nan 8.300 nan 0.000 0.456 271 T N -0.935 113.717 114.554 0.165 0.000 2.887 271 T HA 0.492 4.843 4.350 0.001 0.000 0.288 271 T C -1.671 173.145 174.700 0.194 0.000 1.021 271 T CA -0.750 61.428 62.100 0.130 0.000 1.000 271 T CB 1.746 70.649 68.868 0.058 0.000 1.034 271 T HN 0.466 nan 8.240 nan 0.000 0.467 272 Y N 2.015 122.346 120.300 0.051 0.000 2.328 272 Y HA 0.503 5.054 4.550 0.001 0.000 0.337 272 Y C -0.746 175.179 175.900 0.042 0.000 0.966 272 Y CA -1.514 56.613 58.100 0.046 0.000 1.136 272 Y CB 1.399 39.901 38.460 0.070 0.000 1.170 272 Y HN 0.804 nan 8.280 nan 0.000 0.470 273 D N 3.803 123.967 120.400 -0.394 0.000 2.428 273 D HA 0.103 4.744 4.640 0.001 0.000 0.221 273 D C 0.829 176.696 176.300 -0.723 0.000 1.123 273 D CA 0.263 54.025 54.000 -0.397 0.000 0.869 273 D CB 1.584 42.271 40.800 -0.189 0.000 1.032 273 D HN 0.685 nan 8.370 nan 0.000 0.506 274 S N 3.059 118.342 115.700 -0.696 0.000 2.370 274 S HA -0.209 4.262 4.470 0.001 0.000 0.226 274 S C 1.949 176.388 174.600 -0.269 0.000 1.033 274 S CA 1.619 59.486 58.200 -0.555 0.000 1.011 274 S CB -0.039 63.035 63.200 -0.210 0.000 0.852 274 S HN 0.601 nan 8.310 nan 0.000 0.457 275 A N 1.236 123.945 122.820 -0.185 0.000 1.865 275 A HA 0.103 4.424 4.320 0.001 0.000 0.217 275 A C 2.377 179.907 177.584 -0.091 0.000 1.191 275 A CA 2.042 54.017 52.037 -0.103 0.000 0.623 275 A CB -1.330 17.624 19.000 -0.078 0.000 0.826 275 A HN 0.807 nan 8.150 nan 0.000 0.444 276 A N -1.755 120.999 122.820 -0.111 0.000 2.169 276 A HA 0.408 4.729 4.320 0.001 0.000 0.212 276 A C 1.751 179.301 177.584 -0.057 0.000 1.153 276 A CA 1.189 53.184 52.037 -0.070 0.000 0.756 276 A CB -1.079 17.886 19.000 -0.059 0.000 0.813 276 A HN 2.031 nan 8.150 nan 0.000 0.471 277 G N -0.364 108.368 108.800 -0.113 0.000 2.338 277 G HA2 -0.274 3.687 3.960 0.001 0.000 0.296 277 G HA3 -0.274 3.687 3.960 0.001 0.000 0.296 277 G C -0.021 174.937 174.900 0.097 0.000 1.040 277 G CA 0.895 46.002 45.100 0.011 0.000 1.004 277 G HN 0.674 nan 8.290 nan 0.000 0.509 278 K N -0.567 119.839 120.400 0.010 0.000 2.378 278 K HA 0.663 4.984 4.320 0.001 0.000 0.252 278 K C 0.030 176.716 176.600 0.144 0.000 0.931 278 K CA -0.997 55.335 56.287 0.074 0.000 0.794 278 K CB 1.251 33.761 32.500 0.017 0.000 1.181 278 K HN 0.136 nan 8.250 nan 0.000 0.425 279 L N 2.117 123.427 121.223 0.145 0.000 2.312 279 L HA 0.379 4.720 4.340 0.001 0.000 0.281 279 L C -0.454 176.495 176.870 0.132 0.000 1.070 279 L CA -0.238 54.688 54.840 0.143 0.000 0.805 279 L CB 1.841 43.915 42.059 0.024 0.000 1.174 279 L HN 0.609 nan 8.230 nan 0.000 0.434 280 S N 2.357 118.164 115.700 0.179 0.000 2.536 280 S HA 0.450 4.921 4.470 0.001 0.000 0.287 280 S C -0.881 173.904 174.600 0.310 0.000 1.101 280 S CA -0.512 57.805 58.200 0.195 0.000 0.950 280 S CB 1.715 64.979 63.200 0.108 0.000 1.056 280 S HN 0.353 nan 8.310 nan 0.000 0.481 281 F N 2.276 122.328 119.950 0.170 0.000 2.427 281 F HA 0.610 5.138 4.527 0.001 0.000 0.352 281 F C 0.901 176.679 175.800 -0.037 0.000 1.100 281 F CA -0.201 57.849 58.000 0.083 0.000 1.191 281 F CB 0.643 39.691 39.000 0.081 0.000 1.128 281 F HN 0.633 nan 8.300 nan 0.000 0.533 282 G N 3.619 111.888 108.800 -0.885 0.000 4.424 282 G HA2 0.433 4.394 3.960 0.001 0.000 0.287 282 G HA3 0.433 4.394 3.960 0.001 0.000 0.287 282 G C 0.061 174.437 174.900 -0.873 0.000 1.023 282 G CA 0.151 44.840 45.100 -0.685 0.000 0.790 282 G HN 1.125 nan 8.290 nan 0.000 0.468 283 G N -0.608 107.219 108.800 -1.622 0.000 3.211 283 G HA2 0.596 4.557 3.960 0.001 0.000 0.167 283 G HA3 0.596 4.557 3.960 0.001 0.000 0.167 283 G C -0.261 174.379 174.900 -0.433 0.000 1.212 283 G CA -0.904 43.655 45.100 -0.900 0.000 0.928 283 G HN 0.435 nan 8.290 nan 0.000 0.607 284 R N -0.881 119.521 120.500 -0.163 0.000 2.064 284 R HA -0.097 4.244 4.340 0.001 0.000 0.372 284 R C -0.073 176.148 176.300 -0.133 0.000 1.052 284 R CA 0.090 56.144 56.100 -0.077 0.000 0.643 284 R CB -1.768 28.489 30.300 -0.072 0.000 2.186 284 R HN 0.510 nan 8.270 nan 0.000 0.470 285 L N 0.521 121.682 121.223 -0.105 0.000 2.607 285 L HA 0.190 4.531 4.340 0.001 0.000 0.228 285 L C 0.912 177.778 176.870 -0.008 0.000 1.123 285 L CA 0.051 54.848 54.840 -0.072 0.000 0.890 285 L CB 0.159 42.168 42.059 -0.083 0.000 1.103 285 L HN 0.193 nan 8.230 nan 0.000 0.468 286 D N 1.724 122.107 120.400 -0.029 0.000 2.518 286 D HA 0.203 4.844 4.640 0.001 0.000 0.230 286 D C -0.439 175.869 176.300 0.013 0.000 1.138 286 D CA -0.154 53.926 54.000 0.134 0.000 0.964 286 D CB 0.733 41.673 40.800 0.233 0.000 1.011 286 D HN -0.067 nan 8.370 nan 0.000 0.517 287 V N 2.346 122.282 119.914 0.036 0.000 2.370 287 V HA 0.653 4.774 4.120 0.001 0.000 0.279 287 V C -1.555 174.549 176.094 0.016 0.000 1.029 287 V CA -1.324 60.969 62.300 -0.012 0.000 0.870 287 V CB 0.659 32.470 31.823 -0.020 0.000 0.984 287 V HN 0.276 nan 8.190 nan 0.000 0.451 298 A N -0.216 122.620 122.820 0.026 0.000 1.956 298 A HA 0.252 4.573 4.320 0.001 0.000 0.212 298 A C 2.093 179.719 177.584 0.070 0.000 1.188 298 A CA 1.129 53.191 52.037 0.042 0.000 0.675 298 A CB -0.500 18.512 19.000 0.020 0.000 0.845 298 A HN 0.651 nan 8.150 nan 0.000 0.455 299 R N 0.209 120.730 120.500 0.035 0.000 2.075 299 R HA -0.135 4.206 4.340 0.001 0.000 0.232 299 R C 1.949 178.313 176.300 0.107 0.000 1.126 299 R CA 1.729 57.855 56.100 0.043 0.000 0.963 299 R CB -0.213 30.084 30.300 -0.004 0.000 0.858 299 R HN 0.682 nan 8.270 nan 0.000 0.435 300 E N -0.050 120.191 120.200 0.069 0.000 2.023 300 E HA -0.222 4.129 4.350 0.001 0.000 0.196 300 E C 2.207 178.852 176.600 0.076 0.000 1.003 300 E CA 1.335 57.772 56.400 0.061 0.000 0.809 300 E CB -0.129 29.592 29.700 0.034 0.000 0.755 300 E HN 0.303 nan 8.360 nan 0.000 0.449 301 R N -0.048 120.497 120.500 0.074 0.000 2.113 301 R HA -0.199 4.142 4.340 0.001 0.000 0.244 301 R C 2.305 178.654 176.300 0.082 0.000 1.142 301 R CA 1.695 57.833 56.100 0.063 0.000 0.953 301 R CB -0.495 29.842 30.300 0.061 0.000 0.860 301 R HN 0.198 nan 8.270 nan 0.000 0.438 302 F N 1.776 121.722 119.950 -0.008 0.000 2.102 302 F HA -0.213 4.315 4.527 0.001 0.000 0.298 302 F C 2.382 178.176 175.800 -0.009 0.000 1.105 302 F CA 1.564 59.559 58.000 -0.008 0.000 1.239 302 F CB -0.039 38.956 39.000 -0.008 0.000 0.991 302 F HN -0.019 nan 8.300 nan 0.000 0.474 303 Q N -0.122 119.836 119.800 0.263 0.000 2.170 303 Q HA -0.185 4.156 4.340 0.001 0.000 0.203 303 Q C 1.491 177.500 176.000 0.014 0.000 0.976 303 Q CA 1.397 57.291 55.803 0.151 0.000 0.858 303 Q CB -0.270 28.549 28.738 0.134 0.000 0.907 303 Q HN 0.430 nan 8.270 nan 0.000 0.433 304 N N -0.005 118.696 118.700 0.001 0.000 2.463 304 N HA -0.007 4.734 4.740 0.001 0.000 0.181 304 N C 0.298 175.772 175.510 -0.061 0.000 1.078 304 N CA 0.229 53.264 53.050 -0.024 0.000 0.902 304 N CB 0.147 38.629 38.487 -0.008 0.000 0.970 304 N HN 0.182 nan 8.380 nan 0.000 0.451 305 L N 2.300 123.455 121.223 -0.113 0.000 2.455 305 L HA 0.019 4.359 4.340 0.001 0.000 0.272 305 L C -0.285 176.508 176.870 -0.128 0.000 1.174 305 L CA 0.431 55.187 54.840 -0.141 0.000 0.869 305 L CB 0.338 42.259 42.059 -0.230 0.000 1.130 305 L HN -0.001 nan 8.230 nan 0.000 0.474 306 D N 5.063 125.408 120.400 -0.091 0.000 2.362 306 D HA 0.218 4.859 4.640 0.001 0.000 0.242 306 D C 0.141 176.395 176.300 -0.077 0.000 1.132 306 D CA -0.018 53.939 54.000 -0.071 0.000 0.907 306 D CB 1.017 41.785 40.800 -0.052 0.000 1.195 306 D HN 0.396 nan 8.370 nan 0.000 0.429 307 K N 0.596 120.960 120.400 -0.060 0.000 2.148 307 K HA 0.267 4.588 4.320 0.001 0.000 0.239 307 K C 0.156 176.731 176.600 -0.042 0.000 1.018 307 K CA -0.752 55.502 56.287 -0.054 0.000 0.923 307 K CB 1.023 33.497 32.500 -0.044 0.000 1.117 307 K HN 0.086 nan 8.250 nan 0.000 0.477 308 K N 1.440 121.819 120.400 -0.035 0.000 2.121 308 K HA 0.213 4.534 4.320 0.001 0.000 0.235 308 K C -0.600 175.987 176.600 -0.022 0.000 1.200 308 K CA -0.263 56.008 56.287 -0.027 0.000 1.115 308 K CB 0.151 32.636 32.500 -0.024 0.000 1.474 308 K HN 0.520 nan 8.250 nan 0.000 0.295 320 G N 0.066 108.873 108.800 0.012 0.000 4.831 320 G HA2 0.557 4.518 3.960 0.001 0.000 0.231 320 G HA3 0.557 4.518 3.960 0.001 0.000 0.231 320 G C -1.225 173.688 174.900 0.022 0.000 1.006 320 G CA -0.049 45.058 45.100 0.012 0.000 0.792 320 G HN 0.489 nan 8.290 nan 0.000 0.546 321 L N 0.937 122.175 121.223 0.025 0.000 2.334 321 L HA 0.491 4.832 4.340 0.001 0.000 0.273 321 L C 0.538 177.430 176.870 0.037 0.000 1.013 321 L CA -0.997 53.871 54.840 0.048 0.000 0.816 321 L CB 2.012 44.113 42.059 0.070 0.000 1.278 321 L HN 0.294 nan 8.230 nan 0.000 0.431 322 D N -1.746 118.685 120.400 0.053 0.000 2.325 322 D HA 0.049 4.690 4.640 0.001 0.000 0.225 322 D C 0.178 176.509 176.300 0.052 0.000 1.096 322 D CA -0.075 53.944 54.000 0.031 0.000 0.844 322 D CB 0.034 40.842 40.800 0.013 0.000 0.925 322 D HN 0.354 nan 8.370 nan 0.000 0.513 323 S N -0.793 114.970 115.700 0.105 0.000 2.638 323 S HA 0.357 4.828 4.470 0.001 0.000 0.298 323 S C 0.894 175.548 174.600 0.090 0.000 1.111 323 S CA -0.865 57.441 58.200 0.176 0.000 1.027 323 S CB 1.748 65.154 63.200 0.344 0.000 1.064 323 S HN -0.088 nan 8.310 nan 0.000 0.525 324 L N 1.131 122.427 121.223 0.122 0.000 2.017 324 L HA 0.019 4.360 4.340 0.001 0.000 0.208 324 L C 1.284 177.965 176.870 -0.315 0.000 1.073 324 L CA 1.742 56.498 54.840 -0.140 0.000 0.745 324 L CB -1.251 40.783 42.059 -0.042 0.000 0.894 324 L HN 0.716 nan 8.230 nan 0.000 0.432 325 H N 0.609 119.751 119.070 0.120 0.000 2.652 325 H HA 0.128 4.685 4.556 0.001 0.000 0.349 325 H C 0.491 175.872 175.328 0.088 0.000 1.099 325 H CA -0.037 56.125 56.048 0.190 0.000 1.417 325 H CB 1.093 31.032 29.762 0.295 0.000 1.457 325 H HN 0.009 nan 8.280 nan 0.000 0.568 326 K N 2.029 122.544 120.400 0.192 0.000 2.399 326 K HA 0.137 4.458 4.320 0.001 0.000 0.204 326 K C 0.170 176.850 176.600 0.133 0.000 1.023 326 K CA -0.150 56.206 56.287 0.116 0.000 1.127 326 K CB 0.325 32.856 32.500 0.052 0.000 0.856 326 K HN 0.503 nan 8.250 nan 0.000 0.514 327 N N -0.477 118.326 118.700 0.171 0.000 3.116 327 N HA 0.124 4.865 4.740 0.001 0.000 0.244 327 N C -1.280 174.288 175.510 0.098 0.000 1.485 327 N CA -0.348 52.777 53.050 0.125 0.000 0.884 327 N CB 1.337 39.893 38.487 0.115 0.000 1.415 327 N HN -0.226 nan 8.380 nan 0.000 0.524 328 S N -0.008 115.726 115.700 0.055 0.000 2.558 328 S HA 0.113 4.584 4.470 0.001 0.000 0.291 328 S C 0.087 174.617 174.600 -0.117 0.000 1.306 328 S CA -0.383 57.781 58.200 -0.061 0.000 1.056 328 S CB 0.267 63.377 63.200 -0.148 0.000 0.836 328 S HN 0.291 nan 8.310 nan 0.000 0.504 329 V N 3.392 123.190 119.914 -0.193 0.000 2.432 329 V HA 0.227 4.348 4.120 0.001 0.000 0.275 329 V C 1.060 177.055 176.094 -0.165 0.000 1.043 329 V CA 0.030 62.202 62.300 -0.214 0.000 0.925 329 V CB 1.157 32.837 31.823 -0.238 0.000 0.985 329 V HN 1.097 nan 8.190 nan 0.000 0.466 330 S N 2.782 118.428 115.700 -0.090 0.000 2.540 330 S HA 0.275 4.745 4.470 0.001 0.000 0.222 330 S C 0.231 174.834 174.600 0.005 0.000 1.008 330 S CA -0.274 57.886 58.200 -0.066 0.000 0.939 330 S CB 0.294 63.465 63.200 -0.048 0.000 0.865 330 S HN 0.724 nan 8.310 nan 0.000 0.499 331 Q N 0.180 120.022 119.800 0.069 0.000 2.320 331 Q HA 0.651 4.992 4.340 0.001 0.000 0.272 331 Q C -2.194 173.952 176.000 0.242 0.000 1.023 331 Q CA -0.688 55.189 55.803 0.123 0.000 0.855 331 Q CB 2.260 31.056 28.738 0.096 0.000 1.367 331 Q HN 0.493 nan 8.270 nan 0.000 0.406 332 I N 2.186 122.881 120.570 0.210 0.000 2.608 332 I HA 0.666 4.837 4.170 0.001 0.000 0.295 332 I C -1.361 174.930 176.117 0.291 0.000 1.049 332 I CA -0.344 61.129 61.300 0.288 0.000 1.063 332 I CB 1.980 40.072 38.000 0.154 0.000 1.248 332 I HN 0.769 nan 8.210 nan 0.000 0.424 333 S N 5.650 121.597 115.700 0.411 0.000 2.546 333 S HA 0.625 5.096 4.470 0.001 0.000 0.274 333 S C -1.071 173.720 174.600 0.318 0.000 1.121 333 S CA -0.789 57.622 58.200 0.353 0.000 0.887 333 S CB 1.754 65.233 63.200 0.465 0.000 1.094 333 S HN 0.403 nan 8.310 nan 0.000 0.474 334 V N 3.383 123.436 119.914 0.233 0.000 2.461 334 V HA 0.274 4.395 4.120 0.001 0.000 0.275 334 V C 0.709 176.862 176.094 0.098 0.000 1.047 334 V CA -0.286 62.130 62.300 0.195 0.000 0.955 334 V CB 0.753 32.674 31.823 0.163 0.000 0.988 334 V HN 0.949 nan 8.190 nan 0.000 0.471 335 L N 3.652 124.893 121.223 0.030 0.000 2.357 335 L HA 0.219 4.560 4.340 0.001 0.000 0.211 335 L C 0.774 177.598 176.870 -0.077 0.000 1.075 335 L CA 0.569 55.321 54.840 -0.146 0.000 0.830 335 L CB 0.495 42.375 42.059 -0.297 0.000 0.996 335 L HN 0.799 nan 8.230 nan 0.000 0.467 336 S N -1.987 113.711 115.700 -0.004 0.000 2.533 336 S HA 0.621 5.092 4.470 0.001 0.000 0.271 336 S C 0.221 174.849 174.600 0.046 0.000 1.143 336 S CA -0.078 58.127 58.200 0.007 0.000 0.891 336 S CB 1.938 65.130 63.200 -0.013 0.000 1.105 336 S HN 0.342 nan 8.310 nan 0.000 0.468 337 G N 0.998 109.824 108.800 0.042 0.000 2.217 337 G HA2 0.282 4.243 3.960 0.001 0.000 0.246 337 G HA3 0.282 4.243 3.960 0.001 0.000 0.246 337 G C 1.519 176.456 174.900 0.062 0.000 0.990 337 G CA 0.565 45.697 45.100 0.053 0.000 0.627 337 G HN 2.679 nan 8.290 nan 0.000 0.522 338 G N -0.355 108.487 108.800 0.070 0.000 2.804 338 G HA2 -0.145 3.815 3.960 0.001 0.000 0.230 338 G HA3 -0.145 3.815 3.960 0.001 0.000 0.230 338 G C 0.545 175.503 174.900 0.096 0.000 1.386 338 G CA 0.668 45.815 45.100 0.079 0.000 0.875 338 G HN 0.961 nan 8.290 nan 0.000 0.557 339 K N 0.234 120.694 120.400 0.100 0.000 2.439 339 K HA 0.200 4.521 4.320 0.001 0.000 0.197 339 K C 2.710 179.370 176.600 0.100 0.000 1.041 339 K CA 1.199 57.561 56.287 0.124 0.000 0.970 339 K CB -0.061 32.520 32.500 0.135 0.000 0.773 339 K HN 0.652 nan 8.250 nan 0.000 0.479 340 A N 1.163 124.023 122.820 0.067 0.000 1.975 340 A HA -0.023 4.298 4.320 0.001 0.000 0.215 340 A C 1.330 178.953 177.584 0.066 0.000 1.170 340 A CA 1.088 53.157 52.037 0.053 0.000 0.656 340 A CB 0.242 19.261 19.000 0.032 0.000 0.821 340 A HN 0.031 nan 8.150 nan 0.000 0.449 341 K N -0.542 119.900 120.400 0.070 0.000 3.394 341 K HA 0.171 4.492 4.320 0.001 0.000 0.166 341 K C -0.931 175.717 176.600 0.081 0.000 1.063 341 K CA -0.503 55.826 56.287 0.070 0.000 0.764 341 K CB -0.544 31.988 32.500 0.053 0.000 0.870 341 K HN 0.257 nan 8.250 nan 0.000 0.556 342 C N 1.668 121.029 119.300 0.102 0.000 2.523 342 C HA 0.178 4.639 4.460 0.001 0.000 0.406 342 C C 1.659 176.731 174.990 0.136 0.000 1.449 342 C CA 0.975 60.069 59.018 0.127 0.000 1.588 342 C CB -0.683 27.151 27.740 0.156 0.000 2.514 342 C HN 0.803 nan 8.230 nan 0.000 0.606 343 S N 3.724 119.496 115.700 0.120 0.000 2.514 343 S HA 0.222 4.693 4.470 0.001 0.000 0.223 343 S C 0.222 174.889 174.600 0.113 0.000 1.046 343 S CA 0.003 58.264 58.200 0.102 0.000 0.914 343 S CB 0.040 63.275 63.200 0.059 0.000 0.807 343 S HN 0.910 nan 8.310 nan 0.000 0.497 344 Q N 0.239 120.110 119.800 0.119 0.000 2.345 344 Q HA 0.622 4.963 4.340 0.001 0.000 0.275 344 Q C -1.791 174.322 176.000 0.187 0.000 1.063 344 Q CA -0.799 55.051 55.803 0.080 0.000 0.819 344 Q CB 2.658 31.385 28.738 -0.020 0.000 1.356 344 Q HN 0.536 nan 8.270 nan 0.000 0.418 345 F N -1.328 118.709 119.950 0.144 0.000 2.629 345 F HA 0.831 5.358 4.527 0.001 0.000 0.316 345 F C -1.094 174.882 175.800 0.293 0.000 1.081 345 F CA -1.263 56.839 58.000 0.171 0.000 0.954 345 F CB 1.168 40.264 39.000 0.161 0.000 1.337 345 F HN 0.569 nan 8.300 nan 0.000 0.474 346 C N 2.137 121.743 119.300 0.509 0.000 2.455 346 C HA 0.907 5.367 4.460 0.001 0.000 0.320 346 C C -0.518 174.837 174.990 0.608 0.000 1.226 346 C CA 0.250 59.546 59.018 0.464 0.000 1.569 346 C CB 0.841 28.810 27.740 0.382 0.000 2.200 346 C HN 1.143 nan 8.230 nan 0.000 0.491 347 T N 2.318 117.240 114.554 0.614 0.000 2.841 347 T HA 0.798 5.148 4.350 0.001 0.000 0.283 347 T C -0.349 174.595 174.700 0.407 0.000 1.000 347 T CA -0.335 62.087 62.100 0.538 0.000 0.977 347 T CB 1.504 70.737 68.868 0.607 0.000 0.979 347 T HN 0.956 nan 8.240 nan 0.000 0.446 348 T N -0.411 114.319 114.554 0.292 0.000 2.908 348 T HA 0.902 5.252 4.350 0.001 0.000 0.290 348 T C 0.119 174.881 174.700 0.104 0.000 1.034 348 T CA -0.746 61.497 62.100 0.238 0.000 1.010 348 T CB 1.844 70.849 68.868 0.228 0.000 1.068 348 T HN 1.177 nan 8.240 nan 0.000 0.481 349 G N 0.103 108.979 108.800 0.128 0.000 2.727 349 G HA2 0.498 4.459 3.960 0.001 0.000 0.289 349 G HA3 0.498 4.459 3.960 0.001 0.000 0.289 349 G C 0.318 175.279 174.900 0.100 0.000 1.418 349 G CA -1.072 44.060 45.100 0.053 0.000 0.818 349 G HN 0.713 nan 8.290 nan 0.000 0.486 350 M N 0.760 120.403 119.600 0.072 0.000 2.630 350 M HA 0.043 4.524 4.480 0.001 0.000 0.254 350 M C 1.619 177.979 176.300 0.100 0.000 1.092 350 M CA 0.960 56.303 55.300 0.072 0.000 1.087 350 M CB -0.086 32.549 32.600 0.059 0.000 1.453 350 M HN 0.651 nan 8.290 nan 0.000 0.509 351 D N -0.266 120.228 120.400 0.157 0.000 2.349 351 D HA 0.019 4.660 4.640 0.001 0.000 0.224 351 D C 1.319 177.706 176.300 0.145 0.000 1.029 351 D CA 0.959 55.061 54.000 0.171 0.000 0.879 351 D CB -0.326 40.621 40.800 0.246 0.000 0.906 351 D HN 0.422 nan 8.370 nan 0.000 0.528 352 G N -0.462 108.412 108.800 0.125 0.000 2.143 352 G HA2 -0.155 3.806 3.960 0.001 0.000 0.249 352 G HA3 -0.155 3.806 3.960 0.001 0.000 0.249 352 G C 0.543 175.465 174.900 0.037 0.000 0.981 352 G CA 0.134 45.280 45.100 0.076 0.000 0.665 352 G HN 0.808 nan 8.290 nan 0.000 0.528 353 G N -0.989 107.845 108.800 0.057 0.000 2.412 353 G HA2 0.690 4.651 3.960 0.001 0.000 0.318 353 G HA3 0.690 4.651 3.960 0.001 0.000 0.318 353 G C -0.318 174.535 174.900 -0.078 0.000 1.146 353 G CA -0.312 44.622 45.100 -0.277 0.000 0.882 353 G HN 0.516 nan 8.290 nan 0.000 0.501 354 M N 1.464 120.861 119.600 -0.338 0.000 2.263 354 M HA 0.505 4.986 4.480 0.001 0.000 0.295 354 M C -1.113 175.090 176.300 -0.162 0.000 1.028 354 M CA -0.504 54.767 55.300 -0.048 0.000 0.921 354 M CB 1.641 34.297 32.600 0.094 0.000 1.601 354 M HN 0.368 nan 8.290 nan 0.000 0.440 355 S N 5.408 121.151 115.700 0.071 0.000 2.503 355 S HA 0.748 5.219 4.470 0.001 0.000 0.301 355 S C -0.508 174.007 174.600 -0.142 0.000 1.087 355 S CA -0.639 57.486 58.200 -0.125 0.000 1.042 355 S CB 1.827 64.939 63.200 -0.147 0.000 1.043 355 S HN 0.703 nan 8.310 nan 0.000 0.489 356 I N 2.208 122.562 120.570 -0.361 0.000 2.389 356 I HA 0.413 4.584 4.170 0.001 0.000 0.288 356 I C -1.356 174.440 176.117 -0.535 0.000 0.999 356 I CA -0.466 60.669 61.300 -0.276 0.000 1.129 356 I CB 1.209 39.146 38.000 -0.106 0.000 1.288 356 I HN 0.580 nan 8.210 nan 0.000 0.444 357 W N 4.905 125.960 121.300 -0.408 0.000 2.573 357 W HA 0.390 5.051 4.660 0.002 0.000 0.326 357 W C -0.173 176.079 176.519 -0.444 0.000 1.049 357 W CA -0.534 56.482 57.345 -0.549 0.000 1.220 357 W CB 1.089 29.849 29.460 -1.168 0.000 1.373 357 W HN 0.315 nan 8.180 nan 0.000 0.507 358 D N 2.282 122.671 120.400 -0.018 0.000 2.414 358 D HA 0.161 4.802 4.640 0.001 0.000 0.232 358 D C 0.742 177.090 176.300 0.081 0.000 1.070 358 D CA -0.205 53.803 54.000 0.013 0.000 0.839 358 D CB 2.252 43.052 40.800 0.000 0.000 1.079 358 D HN 0.235 nan 8.370 nan 0.000 0.521 359 V N 5.618 125.606 119.914 0.123 0.000 2.392 359 V HA -0.264 3.857 4.120 0.001 0.000 0.249 359 V C 2.651 178.806 176.094 0.101 0.000 1.059 359 V CA 2.010 64.406 62.300 0.160 0.000 1.051 359 V CB -0.638 31.297 31.823 0.187 0.000 0.658 359 V HN 0.640 nan 8.190 nan 0.000 0.455 360 R N 0.446 120.990 120.500 0.073 0.000 2.075 360 R HA -0.121 4.220 4.340 0.001 0.000 0.232 360 R C 2.213 178.540 176.300 0.046 0.000 1.126 360 R CA 1.995 58.126 56.100 0.051 0.000 0.963 360 R CB -0.856 29.467 30.300 0.038 0.000 0.858 360 R HN 0.455 nan 8.270 nan 0.000 0.435 361 S N 1.790 117.518 115.700 0.047 0.000 2.370 361 S HA -0.073 4.398 4.470 0.001 0.000 0.226 361 S C 2.071 176.705 174.600 0.056 0.000 1.033 361 S CA 1.494 59.720 58.200 0.043 0.000 1.011 361 S CB -0.294 62.929 63.200 0.038 0.000 0.852 361 S HN 0.263 nan 8.310 nan 0.000 0.457 362 L N 1.175 122.447 121.223 0.080 0.000 2.046 362 L HA -0.139 4.202 4.340 0.001 0.000 0.208 362 L C 2.583 179.483 176.870 0.051 0.000 1.077 362 L CA 1.325 56.217 54.840 0.086 0.000 0.747 362 L CB -0.601 41.532 42.059 0.123 0.000 0.896 362 L HN 0.338 nan 8.230 nan 0.000 0.432 363 E N -0.354 119.874 120.200 0.046 0.000 2.110 363 E HA -0.166 4.185 4.350 0.001 0.000 0.193 363 E C 2.317 178.929 176.600 0.019 0.000 0.988 363 E CA 1.396 57.812 56.400 0.027 0.000 0.804 363 E CB 0.013 29.730 29.700 0.029 0.000 0.745 363 E HN 0.376 nan 8.360 nan 0.000 0.458 364 S N 0.656 116.371 115.700 0.024 0.000 2.355 364 S HA -0.113 4.358 4.470 0.001 0.000 0.222 364 S C 2.090 176.699 174.600 0.015 0.000 1.031 364 S CA 0.969 59.180 58.200 0.018 0.000 0.993 364 S CB -0.088 63.123 63.200 0.019 0.000 0.859 364 S HN 0.368 nan 8.310 nan 0.000 0.453 365 A N 0.114 122.947 122.820 0.021 0.000 2.119 365 A HA 0.213 4.534 4.320 0.001 0.000 0.217 365 A C 0.395 177.984 177.584 0.008 0.000 1.153 365 A CA 0.774 52.821 52.037 0.017 0.000 0.692 365 A CB -0.117 18.900 19.000 0.028 0.000 0.799 365 A HN 0.350 nan 8.150 nan 0.000 0.458 366 L N 0.761 121.987 121.223 0.005 0.000 2.457 366 L HA 0.265 4.606 4.340 0.001 0.000 0.252 366 L C 1.087 177.950 176.870 -0.012 0.000 1.132 366 L CA -0.457 54.378 54.840 -0.009 0.000 0.938 366 L CB 1.517 43.565 42.059 -0.018 0.000 1.246 366 L HN 0.224 nan 8.230 nan 0.000 0.476 367 K N 0.679 121.074 120.400 -0.009 0.000 2.286 367 K HA -0.209 4.112 4.320 0.001 0.000 0.203 367 K C 0.734 177.325 176.600 -0.015 0.000 1.045 367 K CA 2.045 58.327 56.287 -0.009 0.000 0.935 367 K CB -0.766 31.730 32.500 -0.007 0.000 0.737 367 K HN 0.664 nan 8.250 nan 0.000 0.460 368 D N -0.601 119.785 120.400 -0.023 0.000 2.339 368 D HA 0.038 4.679 4.640 0.001 0.000 0.217 368 D C 0.123 176.395 176.300 -0.046 0.000 1.050 368 D CA -0.520 53.461 54.000 -0.032 0.000 0.856 368 D CB -0.031 40.748 40.800 -0.034 0.000 0.922 368 D HN 0.037 nan 8.370 nan 0.000 0.518 369 L N 0.941 122.139 121.223 -0.043 0.000 2.453 369 L HA 0.178 4.519 4.340 0.001 0.000 0.272 369 L C 0.725 177.568 176.870 -0.046 0.000 1.182 369 L CA 0.232 55.038 54.840 -0.055 0.000 0.858 369 L CB 0.663 42.700 42.059 -0.037 0.000 1.120 369 L HN -0.143 nan 8.230 nan 0.000 0.474 370 K N 4.455 124.818 120.400 -0.062 0.000 2.311 370 K HA 0.480 4.801 4.320 0.001 0.000 0.206 370 K C -0.300 176.285 176.600 -0.025 0.000 1.056 370 K CA 0.108 56.368 56.287 -0.044 0.000 1.051 370 K CB -0.074 32.392 32.500 -0.057 0.000 1.299 370 K HN 0.536 nan 8.250 nan 0.000 0.461 371 I N 0.870 121.425 120.570 -0.026 0.000 7.137 371 I HA -0.270 3.901 4.170 0.001 0.000 0.126 371 I C -1.002 175.125 176.117 0.017 0.000 1.835 371 I CA -0.249 61.051 61.300 0.000 0.000 2.037 371 I CB -1.286 36.722 38.000 0.013 0.000 3.601 371 I HN 0.271 nan 8.210 nan 0.000 0.169 372 V N 0.000 119.932 119.914 0.030 0.000 2.409 372 V HA 0.000 4.121 4.120 0.001 0.000 0.244 372 V CA 0.000 62.325 62.300 0.042 0.000 1.235 372 V CB 0.000 31.848 31.823 0.042 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556