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 2isf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPYAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVAALL DATA SEQUENCE SCTSHKDYPF HEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 3 R N 0.462 120.951 120.500 -0.019 0.000 2.604 3 R HA 0.693 5.032 4.340 -0.000 0.000 0.281 3 R C -1.772 174.494 176.300 -0.057 0.000 1.020 3 R CA -0.536 55.536 56.100 -0.047 0.000 0.899 3 R CB 2.076 32.347 30.300 -0.048 0.000 1.205 3 R HN 0.211 nan 8.270 nan 0.000 0.450 4 L N 2.988 124.158 121.223 -0.088 0.000 2.322 4 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 4 L C -0.235 176.587 176.870 -0.080 0.000 1.036 4 L CA -0.963 53.829 54.840 -0.080 0.000 0.807 4 L CB 1.507 43.515 42.059 -0.086 0.000 1.226 4 L HN 0.322 nan 8.230 nan 0.000 0.433 5 L N 4.589 125.781 121.223 -0.052 0.000 2.313 5 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 5 L C -0.426 176.428 176.870 -0.027 0.000 1.092 5 L CA -0.067 54.753 54.840 -0.033 0.000 0.831 5 L CB 0.889 42.934 42.059 -0.022 0.000 1.159 5 L HN 0.555 nan 8.230 nan 0.000 0.442 6 L N 4.850 126.066 121.223 -0.010 0.000 2.416 6 L HA 0.299 4.638 4.340 -0.000 0.000 0.262 6 L C 1.731 178.614 176.870 0.022 0.000 1.093 6 L CA -0.549 54.297 54.840 0.009 0.000 0.801 6 L CB 1.011 43.095 42.059 0.041 0.000 1.191 6 L HN 0.644 nan 8.230 nan 0.000 0.459 7 N N 0.752 119.471 118.700 0.030 0.000 2.609 7 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 7 N C 0.477 176.018 175.510 0.051 0.000 1.157 7 N CA 1.004 54.076 53.050 0.038 0.000 0.918 7 N CB -0.392 38.120 38.487 0.042 0.000 0.978 7 N HN 0.792 nan 8.380 nan 0.000 0.448 8 N N -1.396 117.333 118.700 0.049 0.000 2.230 8 N HA 0.210 4.950 4.740 -0.000 0.000 0.202 8 N C 1.028 176.554 175.510 0.028 0.000 1.119 8 N CA 0.132 53.207 53.050 0.041 0.000 0.851 8 N CB 0.710 39.210 38.487 0.021 0.000 0.990 8 N HN 0.117 nan 8.380 nan 0.000 0.497 9 G N -0.485 108.332 108.800 0.028 0.000 2.199 9 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 9 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 9 G C 0.245 175.161 174.900 0.027 0.000 0.982 9 G CA 0.015 45.127 45.100 0.020 0.000 0.632 9 G HN 0.731 nan 8.290 nan 0.000 0.529 10 A N 0.115 122.964 122.820 0.047 0.000 2.304 10 A HA 0.682 5.002 4.320 -0.000 0.000 0.271 10 A C 0.389 178.012 177.584 0.064 0.000 1.091 10 A CA -0.105 51.981 52.037 0.082 0.000 0.812 10 A CB 0.577 19.668 19.000 0.151 0.000 1.056 10 A HN 0.191 nan 8.150 nan 0.000 0.489 11 K N 1.490 121.929 120.400 0.065 0.000 2.213 11 K HA 0.373 4.693 4.320 -0.000 0.000 0.270 11 K C -0.936 175.603 176.600 -0.101 0.000 1.002 11 K CA -0.026 56.255 56.287 -0.010 0.000 0.868 11 K CB 1.615 34.116 32.500 0.002 0.000 1.093 11 K HN 0.807 nan 8.250 nan 0.000 0.454 12 M N 4.640 124.061 119.600 -0.299 0.000 2.167 12 M HA 0.305 4.785 4.480 -0.000 0.000 0.333 12 M C -2.529 173.505 176.300 -0.443 0.000 1.030 12 M CA -1.890 52.956 55.300 -0.756 0.000 0.963 12 M CB 1.722 33.757 32.600 -0.942 0.000 1.589 12 M HN 0.075 nan 8.290 nan 0.000 0.431 13 P HA 0.002 nan 4.420 nan 0.000 0.263 13 P C 0.499 177.807 177.300 0.012 0.000 1.195 13 P CA 0.373 63.433 63.100 -0.066 0.000 0.762 13 P CB 0.347 32.096 31.700 0.082 0.000 0.799 14 I N 3.333 123.931 120.570 0.046 0.000 2.567 14 I HA -0.138 4.032 4.170 -0.000 0.000 0.257 14 I C 0.509 176.692 176.117 0.109 0.000 1.184 14 I CA 1.017 62.351 61.300 0.057 0.000 1.451 14 I CB 0.172 38.196 38.000 0.040 0.000 1.089 14 I HN 0.203 nan 8.210 nan 0.000 0.441 15 L N 0.458 121.784 121.223 0.172 0.000 2.341 15 L HA 0.750 5.090 4.340 -0.000 0.000 0.278 15 L C -0.197 176.793 176.870 0.201 0.000 1.005 15 L CA -0.123 54.799 54.840 0.136 0.000 0.818 15 L CB 1.494 43.598 42.059 0.076 0.000 1.259 15 L HN -0.055 nan 8.230 nan 0.000 0.418 16 G N 3.619 112.473 108.800 0.091 0.000 2.672 16 G HA2 0.542 4.501 3.960 -0.000 0.000 0.292 16 G HA3 0.542 4.501 3.960 -0.000 0.000 0.292 16 G C -2.232 172.745 174.900 0.129 0.000 1.375 16 G CA -0.773 44.273 45.100 -0.091 0.000 0.890 16 G HN 0.664 nan 8.290 nan 0.000 0.476 17 L N 1.437 122.728 121.223 0.115 0.000 2.272 17 L HA 0.737 5.076 4.340 -0.000 0.000 0.289 17 L C 0.781 177.665 176.870 0.023 0.000 1.032 17 L CA -0.203 54.664 54.840 0.046 0.000 0.810 17 L CB 1.006 42.979 42.059 -0.145 0.000 1.205 17 L HN 0.682 nan 8.230 nan 0.000 0.422 18 G N 1.839 110.671 108.800 0.054 0.000 2.507 18 G HA2 0.433 4.392 3.960 -0.000 0.000 0.271 18 G HA3 0.433 4.392 3.960 -0.000 0.000 0.271 18 G C 0.357 175.299 174.900 0.071 0.000 1.189 18 G CA 0.282 45.437 45.100 0.092 0.000 0.859 18 G HN 0.775 nan 8.290 nan 0.000 0.542 19 T N -2.969 111.652 114.554 0.112 0.000 3.144 19 T HA 0.073 4.423 4.350 -0.000 0.000 0.290 19 T C -0.009 174.650 174.700 -0.068 0.000 0.966 19 T CA -0.522 61.623 62.100 0.075 0.000 0.907 19 T CB -0.088 68.886 68.868 0.178 0.000 1.152 19 T HN 0.448 nan 8.240 nan 0.000 0.532 20 W N 3.533 124.494 121.300 -0.566 0.000 2.303 20 W HA 0.491 5.151 4.660 -0.000 0.000 0.318 20 W C 0.537 176.831 176.519 -0.375 0.000 1.362 20 W CA -0.627 56.144 57.345 -0.956 0.000 1.234 20 W CB 0.120 28.962 29.460 -1.029 0.000 1.248 20 W HN 0.389 nan 8.180 nan 0.000 0.546 21 K N 2.163 122.289 120.400 -0.458 0.000 3.548 21 K HA -0.169 4.151 4.320 -0.000 0.000 0.296 21 K C 0.122 176.593 176.600 -0.216 0.000 1.324 21 K CA 1.031 57.051 56.287 -0.445 0.000 0.976 21 K CB -1.746 30.324 32.500 -0.716 0.000 1.294 21 K HN 0.370 nan 8.250 nan 0.000 0.464 22 S N 2.394 118.015 115.700 -0.131 0.000 2.422 22 S HA 0.251 4.721 4.470 -0.000 0.000 0.283 22 S C -2.248 172.338 174.600 -0.025 0.000 1.163 22 S CA -0.967 57.192 58.200 -0.067 0.000 1.054 22 S CB 0.763 63.942 63.200 -0.035 0.000 0.967 22 S HN 0.000 nan 8.310 nan 0.000 0.499 23 P HA 0.097 nan 4.420 nan 0.000 0.267 23 P C -1.982 175.323 177.300 0.010 0.000 1.200 23 P CA -1.104 61.992 63.100 -0.007 0.000 0.772 23 P CB 0.038 31.728 31.700 -0.018 0.000 0.855 24 P HA -0.112 nan 4.420 nan 0.000 0.218 24 P C 1.348 178.658 177.300 0.016 0.000 1.148 24 P CA 1.690 64.807 63.100 0.028 0.000 0.822 24 P CB -0.239 31.482 31.700 0.035 0.000 0.784 25 G N -1.168 107.637 108.800 0.009 0.000 2.920 25 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.208 25 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.208 25 G C 1.209 176.108 174.900 -0.003 0.000 1.159 25 G CA 0.252 45.354 45.100 0.003 0.000 0.784 25 G HN 0.317 nan 8.290 nan 0.000 0.535 26 Q N -1.248 118.548 119.800 -0.006 0.000 2.254 26 Q HA 0.206 4.546 4.340 -0.000 0.000 0.259 26 Q C 2.102 178.093 176.000 -0.015 0.000 0.815 26 Q CA -0.139 55.656 55.803 -0.013 0.000 0.961 26 Q CB 0.644 29.370 28.738 -0.021 0.000 1.140 26 Q HN 0.228 nan 8.270 nan 0.000 0.502 27 V N 0.802 120.712 119.914 -0.007 0.000 2.548 27 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 27 V C 1.801 177.891 176.094 -0.006 0.000 1.055 27 V CA 2.250 64.547 62.300 -0.005 0.000 1.065 27 V CB -0.113 31.719 31.823 0.015 0.000 0.681 27 V HN 0.390 nan 8.190 nan 0.000 0.462 28 T N -0.174 114.379 114.554 -0.001 0.000 2.708 28 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 28 T C 1.805 176.497 174.700 -0.012 0.000 1.037 28 T CA 1.814 63.913 62.100 -0.002 0.000 1.146 28 T CB -0.202 68.667 68.868 0.002 0.000 0.865 28 T HN 0.485 nan 8.240 nan 0.000 0.435 29 E N 1.167 121.359 120.200 -0.015 0.000 2.106 29 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 29 E C 2.188 178.768 176.600 -0.033 0.000 0.984 29 E CA 1.066 57.453 56.400 -0.020 0.000 0.806 29 E CB -0.488 29.201 29.700 -0.017 0.000 0.750 29 E HN 0.442 nan 8.360 nan 0.000 0.458 30 A N -0.180 122.617 122.820 -0.040 0.000 1.902 30 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 30 A C 2.431 179.961 177.584 -0.090 0.000 1.181 30 A CA 1.604 53.602 52.037 -0.064 0.000 0.623 30 A CB -0.662 18.301 19.000 -0.062 0.000 0.818 30 A HN 0.184 nan 8.150 nan 0.000 0.443 31 V N -0.014 119.862 119.914 -0.064 0.000 2.515 31 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 31 V C 2.393 178.456 176.094 -0.051 0.000 1.058 31 V CA 2.219 64.481 62.300 -0.063 0.000 1.064 31 V CB -0.658 31.152 31.823 -0.023 0.000 0.675 31 V HN 0.526 nan 8.190 nan 0.000 0.461 32 K N -0.164 120.213 120.400 -0.037 0.000 2.026 32 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 32 K C 2.092 178.671 176.600 -0.035 0.000 1.048 32 K CA 1.382 57.653 56.287 -0.027 0.000 0.929 32 K CB -0.389 32.100 32.500 -0.019 0.000 0.713 32 K HN 0.303 nan 8.250 nan 0.000 0.439 33 V N 1.377 121.262 119.914 -0.048 0.000 2.343 33 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 33 V C 2.320 178.373 176.094 -0.068 0.000 1.051 33 V CA 2.023 64.292 62.300 -0.050 0.000 1.036 33 V CB -0.700 31.093 31.823 -0.051 0.000 0.654 33 V HN 0.374 nan 8.190 nan 0.000 0.451 34 A N 0.097 122.837 122.820 -0.133 0.000 1.883 34 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 34 A C 2.182 179.772 177.584 0.009 0.000 1.186 34 A CA 2.112 54.014 52.037 -0.223 0.000 0.624 34 A CB -0.579 18.125 19.000 -0.494 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.444 35 I N -0.248 120.324 120.570 0.004 0.000 2.286 35 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 35 I C 1.817 177.937 176.117 0.006 0.000 1.115 35 I CA 1.460 62.785 61.300 0.041 0.000 1.392 35 I CB -0.539 37.478 38.000 0.029 0.000 1.065 35 I HN 0.261 nan 8.210 nan 0.000 0.418 36 D N 0.604 120.993 120.400 -0.018 0.000 2.117 36 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 36 D C 2.324 178.577 176.300 -0.078 0.000 0.987 36 D CA 1.099 55.078 54.000 -0.035 0.000 0.829 36 D CB -0.217 40.565 40.800 -0.029 0.000 0.961 36 D HN 0.126 nan 8.370 nan 0.000 0.460 37 V N -0.543 119.312 119.914 -0.099 0.000 2.626 37 V HA 0.028 4.147 4.120 -0.000 0.000 0.252 37 V C 1.903 177.644 176.094 -0.589 0.000 1.067 37 V CA 1.671 63.829 62.300 -0.237 0.000 1.081 37 V CB 0.024 31.778 31.823 -0.114 0.000 0.686 37 V HN 0.480 nan 8.190 nan 0.000 0.468 38 G N -2.554 106.024 108.800 -0.371 0.000 2.425 38 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.177 38 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.177 38 G C -0.063 174.809 174.900 -0.047 0.000 0.999 38 G CA -0.478 44.380 45.100 -0.404 0.000 0.723 38 G HN 0.394 nan 8.290 nan 0.000 0.491 39 Y N 1.221 121.485 120.300 -0.061 0.000 2.511 39 Y HA 0.458 5.008 4.550 -0.000 0.000 0.332 39 Y C 1.669 177.649 175.900 0.134 0.000 1.177 39 Y CA 0.082 58.274 58.100 0.154 0.000 1.422 39 Y CB 0.664 39.200 38.460 0.127 0.000 1.271 39 Y HN -0.050 nan 8.280 nan 0.000 0.550 40 R N 1.622 122.318 120.500 0.328 0.000 2.572 40 R HA 0.089 4.429 4.340 -0.000 0.000 0.370 40 R C -0.888 175.626 176.300 0.356 0.000 1.005 40 R CA -0.092 56.167 56.100 0.265 0.000 1.146 40 R CB 0.103 30.520 30.300 0.195 0.000 1.390 40 R HN 0.750 nan 8.270 nan 0.000 0.553 41 H N 0.321 119.554 119.070 0.272 0.000 2.840 41 H HA 0.391 4.947 4.556 -0.000 0.000 0.340 41 H C -1.074 174.417 175.328 0.272 0.000 1.004 41 H CA -0.609 55.610 56.048 0.285 0.000 1.288 41 H CB 1.277 31.174 29.762 0.224 0.000 1.607 41 H HN -0.172 nan 8.280 nan 0.000 0.522 42 I N 4.271 125.081 120.570 0.399 0.000 2.436 42 I HA 0.113 4.282 4.170 -0.000 0.000 0.289 42 I C -0.331 175.919 176.117 0.221 0.000 1.010 42 I CA -0.532 60.882 61.300 0.190 0.000 1.098 42 I CB 1.498 39.586 38.000 0.145 0.000 1.266 42 I HN 0.721 nan 8.210 nan 0.000 0.434 43 D N 5.185 125.658 120.400 0.121 0.000 2.280 43 D HA 0.523 5.163 4.640 -0.000 0.000 0.236 43 D C -0.732 175.695 176.300 0.212 0.000 1.082 43 D CA 0.099 54.209 54.000 0.183 0.000 0.834 43 D CB 0.981 41.872 40.800 0.152 0.000 1.100 43 D HN 0.505 nan 8.370 nan 0.000 0.486 44 C N 2.651 122.052 119.300 0.167 0.000 3.028 44 C HA 1.059 5.519 4.460 -0.000 0.000 0.338 44 C C -0.455 174.465 174.990 -0.116 0.000 1.366 44 C CA -0.579 58.520 59.018 0.136 0.000 1.610 44 C CB 0.990 28.788 27.740 0.096 0.000 2.063 44 C HN 0.811 nan 8.230 nan 0.000 0.463 45 A N -0.948 121.679 122.820 -0.321 0.000 2.583 45 A HA 0.536 4.856 4.320 -0.000 0.000 0.298 45 A C -0.121 177.267 177.584 -0.327 0.000 1.055 45 A CA -0.217 51.497 52.037 -0.538 0.000 0.714 45 A CB -0.019 18.245 19.000 -1.227 0.000 1.277 45 A HN 1.080 nan 8.150 nan 0.000 0.406 46 H N 1.686 120.639 119.070 -0.195 0.000 2.352 46 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 46 H C 1.613 176.817 175.328 -0.207 0.000 1.097 46 H CA 3.175 59.159 56.048 -0.107 0.000 1.311 46 H CB 0.285 30.033 29.762 -0.024 0.000 1.377 46 H HN 0.549 nan 8.280 nan 0.000 0.504 47 V N 0.342 119.918 119.914 -0.563 0.000 3.078 47 V HA -0.192 3.927 4.120 -0.000 0.000 0.265 47 V C 1.179 177.139 176.094 -0.224 0.000 1.122 47 V CA 1.202 62.953 62.300 -0.916 0.000 1.141 47 V CB -0.862 30.139 31.823 -1.370 0.000 0.735 47 V HN 0.505 nan 8.190 nan 0.000 0.498 48 Y N 0.163 120.396 120.300 -0.112 0.000 2.516 48 Y HA 0.116 4.666 4.550 -0.000 0.000 0.291 48 Y C 1.773 177.715 175.900 0.070 0.000 1.131 48 Y CA -0.217 57.925 58.100 0.070 0.000 1.281 48 Y CB -0.829 37.713 38.460 0.138 0.000 1.013 48 Y HN 0.464 nan 8.280 nan 0.000 0.554 49 Q N 0.340 120.226 119.800 0.143 0.000 2.481 49 Q HA -0.294 4.046 4.340 -0.000 0.000 0.272 49 Q C 0.076 176.149 176.000 0.121 0.000 1.157 49 Q CA 1.009 56.881 55.803 0.115 0.000 0.935 49 Q CB -2.291 26.536 28.738 0.147 0.000 1.338 49 Q HN 0.887 nan 8.270 nan 0.000 0.494 50 N N -2.631 116.153 118.700 0.140 0.000 2.217 50 N HA 0.114 4.854 4.740 -0.000 0.000 0.239 50 N C 0.458 176.033 175.510 0.108 0.000 1.330 50 N CA -0.408 52.712 53.050 0.118 0.000 0.838 50 N CB 0.491 39.051 38.487 0.122 0.000 1.287 50 N HN 0.102 nan 8.380 nan 0.000 0.498 51 E N 1.127 121.392 120.200 0.108 0.000 2.204 51 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 51 E C 1.204 177.842 176.600 0.064 0.000 0.990 51 E CA 0.922 57.376 56.400 0.089 0.000 0.821 51 E CB -0.034 29.721 29.700 0.092 0.000 0.750 51 E HN 0.380 nan 8.360 nan 0.000 0.477 52 N N 1.196 119.935 118.700 0.064 0.000 2.120 52 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 52 N C 1.456 176.988 175.510 0.036 0.000 1.024 52 N CA 1.327 54.404 53.050 0.046 0.000 0.852 52 N CB 0.127 38.643 38.487 0.048 0.000 1.003 52 N HN 0.015 nan 8.380 nan 0.000 0.424 53 E N -0.696 119.529 120.200 0.042 0.000 2.152 53 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 53 E C 1.978 178.596 176.600 0.029 0.000 0.983 53 E CA 0.449 56.868 56.400 0.033 0.000 0.818 53 E CB -0.099 29.622 29.700 0.035 0.000 0.758 53 E HN 0.138 nan 8.360 nan 0.000 0.467 54 V N 0.350 120.289 119.914 0.040 0.000 2.358 54 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 54 V C 2.241 178.348 176.094 0.021 0.000 1.047 54 V CA 1.958 64.280 62.300 0.036 0.000 1.035 54 V CB -0.976 30.882 31.823 0.058 0.000 0.658 54 V HN 0.436 nan 8.190 nan 0.000 0.452 55 G N -0.165 108.646 108.800 0.018 0.000 2.442 55 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 55 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 55 G C 1.662 176.562 174.900 -0.000 0.000 1.141 55 G CA 1.238 46.339 45.100 0.002 0.000 0.763 55 G HN 0.387 nan 8.290 nan 0.000 0.554 56 V N 1.397 121.314 119.914 0.006 0.000 2.407 56 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 56 V C 3.277 179.371 176.094 0.000 0.000 1.055 56 V CA 2.011 64.313 62.300 0.003 0.000 1.049 56 V CB -0.776 31.051 31.823 0.006 0.000 0.662 56 V HN 0.495 nan 8.190 nan 0.000 0.455 57 A N 0.028 122.849 122.820 0.002 0.000 1.873 57 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 57 A C 2.172 179.755 177.584 -0.002 0.000 1.186 57 A CA 1.802 53.838 52.037 -0.001 0.000 0.616 57 A CB -0.512 18.487 19.000 -0.002 0.000 0.823 57 A HN 0.483 nan 8.150 nan 0.000 0.442 58 I N -0.527 120.042 120.570 -0.001 0.000 2.163 58 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 58 I C 2.732 178.843 176.117 -0.010 0.000 1.085 58 I CA 1.309 62.607 61.300 -0.004 0.000 1.347 58 I CB -0.384 37.609 38.000 -0.012 0.000 1.044 58 I HN 0.337 nan 8.210 nan 0.000 0.408 59 Q N 0.596 120.388 119.800 -0.012 0.000 2.124 59 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 59 Q C 2.060 178.056 176.000 -0.007 0.000 0.977 59 Q CA 1.480 57.275 55.803 -0.013 0.000 0.850 59 Q CB -0.183 28.548 28.738 -0.013 0.000 0.901 59 Q HN 0.596 nan 8.270 nan 0.000 0.429 60 E N 0.092 120.289 120.200 -0.005 0.000 2.072 60 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 60 E C 1.838 178.436 176.600 -0.002 0.000 0.985 60 E CA 0.693 57.091 56.400 -0.003 0.000 0.801 60 E CB 0.202 29.900 29.700 -0.003 0.000 0.750 60 E HN 0.107 nan 8.360 nan 0.000 0.452 61 K N 0.594 120.993 120.400 -0.001 0.000 2.155 61 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 61 K C 2.156 178.758 176.600 0.003 0.000 1.052 61 K CA 0.644 56.932 56.287 0.002 0.000 0.948 61 K CB -0.332 32.172 32.500 0.005 0.000 0.728 61 K HN 0.195 nan 8.250 nan 0.000 0.448 62 L N 0.545 121.768 121.223 -0.000 0.000 2.056 62 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 62 L C 2.798 179.668 176.870 0.000 0.000 1.078 62 L CA 1.057 55.897 54.840 0.000 0.000 0.749 62 L CB -0.344 41.712 42.059 -0.007 0.000 0.901 62 L HN 0.164 nan 8.230 nan 0.000 0.433 63 R N 0.563 121.062 120.500 -0.001 0.000 2.115 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.230 63 R C 2.006 178.306 176.300 0.000 0.000 1.111 63 R CA 1.485 57.584 56.100 -0.001 0.000 0.976 63 R CB -0.055 30.244 30.300 -0.002 0.000 0.870 63 R HN 0.366 nan 8.270 nan 0.000 0.445 64 E N -0.152 120.048 120.200 0.001 0.000 2.427 64 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 64 E C -0.070 176.532 176.600 0.002 0.000 1.028 64 E CA 0.299 56.700 56.400 0.001 0.000 0.864 64 E CB 0.395 30.095 29.700 0.000 0.000 0.813 64 E HN 0.234 nan 8.360 nan 0.000 0.514 65 Q N -1.842 117.960 119.800 0.004 0.000 2.424 65 Q HA -0.196 4.144 4.340 -0.000 0.000 0.234 65 Q C 1.226 177.230 176.000 0.007 0.000 0.748 65 Q CA 0.904 56.711 55.803 0.006 0.000 1.286 65 Q CB -2.262 26.479 28.738 0.005 0.000 1.494 65 Q HN 0.299 nan 8.270 nan 0.000 0.683 66 V N -0.388 119.530 119.914 0.006 0.000 2.515 66 V HA -0.109 4.010 4.120 -0.000 0.000 0.250 66 V C 1.282 177.384 176.094 0.012 0.000 1.058 66 V CA 1.831 64.135 62.300 0.007 0.000 1.064 66 V CB -0.023 31.803 31.823 0.005 0.000 0.675 66 V HN 0.343 nan 8.190 nan 0.000 0.461 67 V N -2.222 117.702 119.914 0.016 0.000 3.087 67 V HA 0.578 4.697 4.120 -0.000 0.000 0.306 67 V C -0.900 175.208 176.094 0.022 0.000 1.187 67 V CA -1.442 60.872 62.300 0.024 0.000 0.999 67 V CB 2.100 33.943 31.823 0.034 0.000 1.049 67 V HN 0.398 nan 8.190 nan 0.000 0.431 68 K N 1.102 121.519 120.400 0.028 0.000 2.156 68 K HA 0.658 4.978 4.320 -0.000 0.000 0.250 68 K C 0.672 177.293 176.600 0.036 0.000 0.955 68 K CA -0.860 55.444 56.287 0.028 0.000 0.855 68 K CB 2.317 34.835 32.500 0.029 0.000 1.101 68 K HN 0.583 nan 8.250 nan 0.000 0.434 69 R N 1.501 122.021 120.500 0.034 0.000 2.119 69 R HA -0.217 4.123 4.340 -0.000 0.000 0.246 69 R C 1.013 177.357 176.300 0.074 0.000 1.146 69 R CA 2.285 58.404 56.100 0.032 0.000 0.962 69 R CB -0.602 29.719 30.300 0.035 0.000 0.863 69 R HN 0.877 nan 8.270 nan 0.000 0.442 70 E N 0.073 120.332 120.200 0.098 0.000 2.265 70 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 70 E C 1.594 178.255 176.600 0.101 0.000 0.996 70 E CA 1.489 57.956 56.400 0.112 0.000 0.832 70 E CB -0.053 29.694 29.700 0.078 0.000 0.756 70 E HN 0.577 nan 8.360 nan 0.000 0.491 71 E N -0.087 120.164 120.200 0.084 0.000 2.299 71 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 71 E C 0.135 176.807 176.600 0.120 0.000 0.998 71 E CA 0.028 56.482 56.400 0.090 0.000 0.851 71 E CB 0.236 29.976 29.700 0.068 0.000 0.795 71 E HN 0.219 nan 8.360 nan 0.000 0.492 72 L N 0.809 122.097 121.223 0.109 0.000 2.375 72 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 72 L C -0.512 176.452 176.870 0.157 0.000 1.107 72 L CA -0.534 54.384 54.840 0.128 0.000 0.806 72 L CB 0.739 42.836 42.059 0.064 0.000 1.146 72 L HN -0.022 nan 8.230 nan 0.000 0.447 73 F N 4.226 124.215 119.950 0.066 0.000 2.434 73 F HA 0.453 4.980 4.527 -0.000 0.000 0.367 73 F C -0.471 175.375 175.800 0.077 0.000 1.093 73 F CA -0.715 57.302 58.000 0.027 0.000 1.085 73 F CB 0.645 39.608 39.000 -0.062 0.000 1.322 73 F HN 0.108 nan 8.300 nan 0.000 0.452 74 I N 6.715 127.196 120.570 -0.149 0.000 2.331 74 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 74 I C -0.396 175.680 176.117 -0.069 0.000 0.998 74 I CA -0.857 60.424 61.300 -0.031 0.000 1.267 74 I CB 1.180 39.117 38.000 -0.105 0.000 1.386 74 I HN 0.142 nan 8.210 nan 0.000 0.476 75 V N 5.153 125.141 119.914 0.123 0.000 2.604 75 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 75 V C 0.068 176.227 176.094 0.109 0.000 1.043 75 V CA -0.398 61.984 62.300 0.136 0.000 0.888 75 V CB 1.983 33.982 31.823 0.294 0.000 0.995 75 V HN 0.891 nan 8.190 nan 0.000 0.429 76 S N 3.394 119.164 115.700 0.116 0.000 2.697 76 S HA 0.798 5.268 4.470 -0.000 0.000 0.289 76 S C -1.427 173.214 174.600 0.069 0.000 1.149 76 S CA -0.804 57.460 58.200 0.106 0.000 0.850 76 S CB 2.059 65.350 63.200 0.152 0.000 1.151 76 S HN 0.734 nan 8.310 nan 0.000 0.491 77 K N 0.979 121.348 120.400 -0.052 0.000 2.469 77 K HA 0.484 4.803 4.320 -0.000 0.000 0.254 77 K C -1.678 174.802 176.600 -0.199 0.000 0.939 77 K CA -0.829 55.276 56.287 -0.304 0.000 0.812 77 K CB 1.892 34.110 32.500 -0.471 0.000 1.301 77 K HN 0.410 nan 8.250 nan 0.000 0.433 78 L N 3.095 124.052 121.223 -0.443 0.000 2.315 78 L HA 0.234 4.573 4.340 -0.000 0.000 0.283 78 L C -0.332 176.675 176.870 0.230 0.000 1.089 78 L CA -0.016 54.753 54.840 -0.119 0.000 0.833 78 L CB 0.205 42.093 42.059 -0.286 0.000 1.170 78 L HN 0.642 nan 8.230 nan 0.000 0.442 79 W N 5.804 127.234 121.300 0.217 0.000 2.126 79 W HA 0.069 4.729 4.660 -0.000 0.000 0.346 79 W C 0.899 177.480 176.519 0.104 0.000 1.279 79 W CA -0.879 56.564 57.345 0.164 0.000 1.259 79 W CB 1.226 30.775 29.460 0.148 0.000 1.133 79 W HN 0.683 nan 8.180 nan 0.000 0.592 80 C N 1.338 119.669 119.300 -1.615 0.000 2.410 80 C HA -0.210 4.250 4.460 -0.000 0.000 0.281 80 C C 2.478 176.868 174.990 -1.000 0.000 1.318 80 C CA 1.813 59.843 59.018 -1.647 0.000 1.776 80 C CB -1.896 24.193 27.740 -2.752 0.000 1.942 80 C HN 0.748 nan 8.230 nan 0.000 0.508 81 T N -3.343 110.835 114.554 -0.628 0.000 3.148 81 T HA 0.017 4.367 4.350 -0.000 0.000 0.253 81 T C 0.568 175.012 174.700 -0.426 0.000 1.134 81 T CA 0.677 62.561 62.100 -0.361 0.000 1.051 81 T CB -0.551 68.187 68.868 -0.217 0.000 0.959 81 T HN 0.665 nan 8.240 nan 0.000 0.525 82 Y N -0.422 119.927 120.300 0.082 0.000 2.716 82 Y HA 0.420 4.970 4.550 -0.000 0.000 0.260 82 Y C 1.754 177.751 175.900 0.162 0.000 1.141 82 Y CA -1.075 57.104 58.100 0.131 0.000 1.168 82 Y CB -0.196 38.349 38.460 0.142 0.000 1.189 82 Y HN 0.370 nan 8.280 nan 0.000 0.549 83 H N 0.247 119.337 119.070 0.033 0.000 2.495 83 H HA -0.027 4.529 4.556 -0.000 0.000 0.287 83 H C 0.430 175.785 175.328 0.045 0.000 1.033 83 H CA 0.201 56.259 56.048 0.018 0.000 1.307 83 H CB 0.571 30.306 29.762 -0.045 0.000 1.401 83 H HN 0.392 nan 8.280 nan 0.000 0.555 84 E N 1.650 121.950 120.200 0.168 0.000 2.415 84 E HA -0.047 4.303 4.350 -0.000 0.000 0.262 84 E C 0.970 177.625 176.600 0.091 0.000 1.038 84 E CA -0.232 56.235 56.400 0.111 0.000 0.921 84 E CB 1.169 30.924 29.700 0.091 0.000 0.950 84 E HN 0.111 nan 8.360 nan 0.000 0.438 85 K N 1.974 122.413 120.400 0.066 0.000 2.052 85 K HA -0.182 4.138 4.320 -0.000 0.000 0.215 85 K C 1.856 178.483 176.600 0.046 0.000 1.053 85 K CA 2.012 58.327 56.287 0.046 0.000 0.934 85 K CB -0.959 31.563 32.500 0.037 0.000 0.717 85 K HN 0.780 nan 8.250 nan 0.000 0.450 86 G N 0.020 108.851 108.800 0.052 0.000 2.598 86 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 86 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 86 G C 1.272 176.211 174.900 0.065 0.000 1.131 86 G CA 0.176 45.305 45.100 0.049 0.000 0.785 86 G HN 0.108 nan 8.290 nan 0.000 0.539 87 L N 0.216 121.499 121.223 0.099 0.000 2.513 87 L HA 0.224 4.564 4.340 -0.000 0.000 0.222 87 L C 2.649 179.592 176.870 0.122 0.000 1.096 87 L CA 0.380 55.308 54.840 0.147 0.000 0.857 87 L CB 0.154 42.364 42.059 0.252 0.000 1.026 87 L HN 0.021 nan 8.230 nan 0.000 0.469 88 V N -0.102 119.868 119.914 0.093 0.000 2.295 88 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 88 V C 2.592 178.700 176.094 0.023 0.000 1.049 88 V CA 1.863 64.207 62.300 0.073 0.000 1.024 88 V CB -0.552 31.300 31.823 0.048 0.000 0.648 88 V HN 0.464 nan 8.190 nan 0.000 0.447 89 K N 0.327 120.723 120.400 -0.007 0.000 2.097 89 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 89 K C 2.147 178.700 176.600 -0.078 0.000 1.049 89 K CA 1.590 57.847 56.287 -0.050 0.000 0.933 89 K CB -0.550 31.924 32.500 -0.042 0.000 0.717 89 K HN 0.501 nan 8.250 nan 0.000 0.442 90 G N 0.177 108.942 108.800 -0.058 0.000 2.422 90 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.218 90 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.218 90 G C 1.502 176.295 174.900 -0.178 0.000 1.140 90 G CA 0.793 45.842 45.100 -0.085 0.000 0.775 90 G HN 0.421 nan 8.290 nan 0.000 0.545 91 A N -0.236 122.440 122.820 -0.240 0.000 1.929 91 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 91 A C 2.524 179.939 177.584 -0.282 0.000 1.176 91 A CA 1.612 53.380 52.037 -0.449 0.000 0.628 91 A CB -1.078 17.588 19.000 -0.558 0.000 0.816 91 A HN 0.468 nan 8.150 nan 0.000 0.444 92 C N -0.431 118.747 119.300 -0.204 0.000 2.446 92 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 92 C C 2.752 177.559 174.990 -0.304 0.000 1.275 92 C CA 1.575 60.362 59.018 -0.385 0.000 1.727 92 C CB -1.378 26.064 27.740 -0.497 0.000 2.010 92 C HN 0.679 nan 8.230 nan 0.000 0.486 93 Q N 0.152 119.822 119.800 -0.217 0.000 2.124 93 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 93 Q C 2.190 178.103 176.000 -0.144 0.000 0.977 93 Q CA 1.723 57.429 55.803 -0.162 0.000 0.850 93 Q CB -0.173 28.495 28.738 -0.117 0.000 0.901 93 Q HN 0.554 nan 8.270 nan 0.000 0.429 94 K N 0.385 120.684 120.400 -0.168 0.000 2.057 94 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 94 K C 1.955 178.491 176.600 -0.106 0.000 1.050 94 K CA 1.749 57.953 56.287 -0.139 0.000 0.935 94 K CB -0.521 31.850 32.500 -0.215 0.000 0.715 94 K HN 0.011 nan 8.250 nan 0.000 0.439 95 T N 1.253 115.722 114.554 -0.143 0.000 2.746 95 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 95 T C 1.660 176.305 174.700 -0.091 0.000 1.039 95 T CA 1.449 63.502 62.100 -0.078 0.000 1.142 95 T CB -0.196 68.628 68.868 -0.074 0.000 0.866 95 T HN 0.127 nan 8.240 nan 0.000 0.444 96 L N 1.393 122.531 121.223 -0.142 0.000 2.083 96 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 96 L C 2.894 179.711 176.870 -0.089 0.000 1.083 96 L CA 1.553 56.313 54.840 -0.134 0.000 0.752 96 L CB -0.644 41.322 42.059 -0.154 0.000 0.899 96 L HN 0.404 nan 8.230 nan 0.000 0.433 97 S N -1.345 114.312 115.700 -0.071 0.000 2.387 97 S HA -0.155 4.314 4.470 -0.000 0.000 0.226 97 S C 1.581 176.166 174.600 -0.024 0.000 1.026 97 S CA 0.990 59.163 58.200 -0.044 0.000 0.972 97 S CB -0.310 62.869 63.200 -0.035 0.000 0.814 97 S HN 0.334 nan 8.310 nan 0.000 0.477 98 D N 1.963 122.356 120.400 -0.011 0.000 2.117 98 D HA 0.039 4.679 4.640 -0.000 0.000 0.197 98 D C 1.891 178.193 176.300 0.003 0.000 0.987 98 D CA 0.974 54.983 54.000 0.015 0.000 0.829 98 D CB -0.368 40.462 40.800 0.051 0.000 0.961 98 D HN 0.387 nan 8.370 nan 0.000 0.460 99 L N -0.102 121.112 121.223 -0.016 0.000 2.395 99 L HA 0.018 4.357 4.340 -0.000 0.000 0.218 99 L C 0.376 177.219 176.870 -0.044 0.000 1.130 99 L CA 0.302 55.125 54.840 -0.028 0.000 0.826 99 L CB -0.212 41.818 42.059 -0.048 0.000 0.941 99 L HN -0.011 nan 8.230 nan 0.000 0.451 100 K N 0.643 121.014 120.400 -0.048 0.000 3.162 100 K HA -0.158 4.161 4.320 -0.000 0.000 0.268 100 K C -0.767 175.789 176.600 -0.073 0.000 1.062 100 K CA 0.312 56.569 56.287 -0.049 0.000 0.769 100 K CB -1.676 30.804 32.500 -0.032 0.000 1.274 100 K HN 0.242 nan 8.250 nan 0.000 0.478 101 L N -0.524 120.637 121.223 -0.103 0.000 2.283 101 L HA 0.379 4.719 4.340 -0.000 0.000 0.259 101 L C 0.900 177.692 176.870 -0.130 0.000 1.027 101 L CA -0.832 53.917 54.840 -0.153 0.000 0.828 101 L CB 1.477 43.392 42.059 -0.240 0.000 1.380 101 L HN 0.152 nan 8.230 nan 0.000 0.425 102 D N -1.611 118.718 120.400 -0.118 0.000 2.398 102 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 102 D C -0.537 175.786 176.300 0.038 0.000 1.094 102 D CA 0.171 54.154 54.000 -0.028 0.000 0.839 102 D CB 0.220 41.037 40.800 0.029 0.000 0.963 102 D HN 0.388 nan 8.370 nan 0.000 0.506 103 Y N -1.671 118.558 120.300 -0.119 0.000 2.604 103 Y HA 0.537 5.086 4.550 -0.000 0.000 0.331 103 Y C -2.067 173.732 175.900 -0.168 0.000 1.158 103 Y CA -1.548 56.463 58.100 -0.149 0.000 1.056 103 Y CB 0.827 39.206 38.460 -0.135 0.000 1.330 103 Y HN -0.213 nan 8.280 nan 0.000 0.457 104 L N 3.308 124.457 121.223 -0.124 0.000 2.331 104 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 104 L C 0.273 177.078 176.870 -0.108 0.000 1.022 104 L CA -0.726 53.986 54.840 -0.212 0.000 0.812 104 L CB 1.694 43.629 42.059 -0.207 0.000 1.257 104 L HN 0.864 nan 8.230 nan 0.000 0.435 105 D N 1.160 121.381 120.400 -0.297 0.000 2.162 105 D HA 0.037 4.677 4.640 -0.000 0.000 0.203 105 D C -0.094 175.967 176.300 -0.399 0.000 0.967 105 D CA 1.307 55.025 54.000 -0.470 0.000 0.840 105 D CB 0.744 40.818 40.800 -1.210 0.000 0.972 105 D HN 0.070 nan 8.370 nan 0.000 0.482 106 L N -0.002 121.054 121.223 -0.280 0.000 2.493 106 L HA 0.328 4.668 4.340 -0.000 0.000 0.265 106 L C -2.024 174.900 176.870 0.089 0.000 0.954 106 L CA -0.874 53.949 54.840 -0.028 0.000 0.844 106 L CB 2.246 44.386 42.059 0.135 0.000 1.302 106 L HN -0.228 nan 8.230 nan 0.000 0.405 107 Y N 5.171 125.424 120.300 -0.078 0.000 2.331 107 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 107 Y C -1.389 174.473 175.900 -0.064 0.000 0.960 107 Y CA -1.117 56.932 58.100 -0.085 0.000 1.130 107 Y CB 1.408 39.799 38.460 -0.116 0.000 1.164 107 Y HN 0.554 nan 8.280 nan 0.000 0.458 108 L N 6.349 127.404 121.223 -0.280 0.000 2.334 108 L HA 0.555 4.895 4.340 -0.000 0.000 0.273 108 L C -0.428 176.214 176.870 -0.380 0.000 1.013 108 L CA -1.065 53.616 54.840 -0.264 0.000 0.816 108 L CB 2.121 44.070 42.059 -0.183 0.000 1.278 108 L HN 0.494 nan 8.230 nan 0.000 0.431 109 I N 1.479 121.912 120.570 -0.229 0.000 2.363 109 I HA 0.024 4.193 4.170 -0.000 0.000 0.292 109 I C 1.289 177.401 176.117 -0.009 0.000 1.075 109 I CA 0.006 61.229 61.300 -0.128 0.000 1.333 109 I CB 0.641 38.632 38.000 -0.015 0.000 1.415 109 I HN 0.709 nan 8.210 nan 0.000 0.502 110 H N 5.692 124.712 119.070 -0.083 0.000 2.321 110 H HA -0.144 4.412 4.556 -0.000 0.000 0.295 110 H C -0.355 174.801 175.328 -0.287 0.000 1.102 110 H CA 1.755 57.739 56.048 -0.106 0.000 1.266 110 H CB 0.371 30.203 29.762 0.115 0.000 1.363 110 H HN 0.525 nan 8.280 nan 0.000 0.492 111 W N -1.785 119.566 121.300 0.084 0.000 3.127 111 W HA 0.241 4.901 4.660 -0.000 0.000 0.330 111 W C -1.819 174.655 176.519 -0.076 0.000 1.187 111 W CA -1.879 55.422 57.345 -0.075 0.000 1.198 111 W CB 1.418 30.642 29.460 -0.393 0.000 1.408 111 W HN -0.145 nan 8.180 nan 0.000 0.529 112 P HA -0.047 nan 4.420 nan 0.000 0.233 112 P C 0.540 177.698 177.300 -0.237 0.000 1.167 112 P CA 0.913 63.780 63.100 -0.389 0.000 0.770 112 P CB 0.037 31.082 31.700 -1.092 0.000 0.837 113 T N -1.695 112.617 114.554 -0.404 0.000 2.794 113 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 113 T C 0.617 174.745 174.700 -0.953 0.000 0.949 113 T CA -0.670 60.952 62.100 -0.796 0.000 1.101 113 T CB 1.328 69.620 68.868 -0.961 0.000 0.905 113 T HN 0.015 nan 8.240 nan 0.000 0.516 114 G N 2.739 111.192 108.800 -0.579 0.000 2.343 114 G HA2 0.591 4.551 3.960 -0.000 0.000 0.319 114 G HA3 0.591 4.551 3.960 -0.000 0.000 0.319 114 G C -0.993 173.841 174.900 -0.110 0.000 1.126 114 G CA -0.658 44.039 45.100 -0.672 0.000 0.889 114 G HN 0.569 nan 8.290 nan 0.000 0.457 115 F N 0.100 119.836 119.950 -0.356 0.000 2.541 115 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 115 F C 0.731 176.445 175.800 -0.144 0.000 1.057 115 F CA -2.037 55.840 58.000 -0.205 0.000 0.975 115 F CB 1.801 40.640 39.000 -0.268 0.000 1.246 115 F HN 0.343 nan 8.300 nan 0.000 0.484 116 K N 4.008 124.481 120.400 0.121 0.000 2.451 116 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 116 K C -2.427 174.192 176.600 0.031 0.000 1.020 116 K CA -1.189 55.127 56.287 0.048 0.000 1.008 116 K CB 0.212 32.726 32.500 0.023 0.000 0.917 116 K HN 0.201 nan 8.250 nan 0.000 0.478 117 P HA 0.114 nan 4.420 nan 0.000 0.269 117 P C -0.139 177.163 177.300 0.003 0.000 1.209 117 P CA -0.015 63.071 63.100 -0.024 0.000 0.776 117 P CB 1.072 32.774 31.700 0.004 0.000 0.876 118 G N 1.256 110.054 108.800 -0.003 0.000 2.333 118 G HA2 0.056 4.016 3.960 -0.000 0.000 0.288 118 G HA3 0.056 4.016 3.960 -0.000 0.000 0.288 118 G C 0.085 175.015 174.900 0.051 0.000 1.286 118 G CA -0.573 44.546 45.100 0.032 0.000 0.865 118 G HN 0.288 nan 8.290 nan 0.000 0.506 119 K N -0.023 120.402 120.400 0.042 0.000 2.243 119 K HA 0.113 4.432 4.320 -0.000 0.000 0.201 119 K C 0.269 176.830 176.600 -0.065 0.000 1.051 119 K CA 0.473 56.771 56.287 0.020 0.000 0.970 119 K CB 0.137 32.635 32.500 -0.002 0.000 0.755 119 K HN 0.341 nan 8.250 nan 0.000 0.465 120 E N 0.840 121.028 120.200 -0.020 0.000 2.316 120 E HA -0.002 4.347 4.350 -0.000 0.000 0.275 120 E C 0.591 177.290 176.600 0.165 0.000 1.029 120 E CA 0.040 56.432 56.400 -0.012 0.000 0.871 120 E CB 0.453 30.181 29.700 0.045 0.000 1.022 120 E HN 0.012 nan 8.360 nan 0.000 0.418 121 F N 0.877 120.928 119.950 0.167 0.000 2.259 121 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 121 F C 1.057 177.046 175.800 0.315 0.000 1.088 121 F CA 0.547 58.683 58.000 0.227 0.000 1.358 121 F CB -0.097 38.868 39.000 -0.059 0.000 1.040 121 F HN 0.303 nan 8.300 nan 0.000 0.505 122 F N 1.910 122.099 119.950 0.398 0.000 2.453 122 F HA 0.341 4.867 4.527 -0.001 0.000 0.358 122 F C -2.200 173.593 175.800 -0.011 0.000 1.129 122 F CA -2.775 55.314 58.000 0.149 0.000 1.200 122 F CB 0.262 39.323 39.000 0.102 0.000 1.431 122 F HN -0.267 nan 8.300 nan 0.000 0.503 123 P HA 0.149 nan 4.420 nan 0.000 0.267 123 P C -0.699 176.577 177.300 -0.041 0.000 1.209 123 P CA 0.311 63.420 63.100 0.015 0.000 0.763 123 P CB 1.344 33.050 31.700 0.009 0.000 0.816 124 L N 2.654 123.867 121.223 -0.017 0.000 2.319 124 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 124 L C 0.841 177.693 176.870 -0.029 0.000 1.011 124 L CA -1.008 53.811 54.840 -0.034 0.000 0.818 124 L CB 1.556 43.601 42.059 -0.023 0.000 1.316 124 L HN 0.344 nan 8.230 nan 0.000 0.432 125 D N -1.128 119.251 120.400 -0.035 0.000 2.560 125 D HA 0.100 4.740 4.640 -0.000 0.000 0.277 125 D C 0.641 176.927 176.300 -0.024 0.000 1.194 125 D CA -0.529 53.454 54.000 -0.028 0.000 1.092 125 D CB 0.292 41.073 40.800 -0.033 0.000 1.169 125 D HN 0.675 nan 8.370 nan 0.000 0.607 126 E N -0.634 119.553 120.200 -0.021 0.000 2.274 126 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 126 E C 1.288 177.876 176.600 -0.020 0.000 0.996 126 E CA 0.806 57.195 56.400 -0.018 0.000 0.840 126 E CB -0.159 29.532 29.700 -0.015 0.000 0.772 126 E HN 0.198 nan 8.360 nan 0.000 0.491 127 S N -0.311 115.374 115.700 -0.025 0.000 2.446 127 S HA 0.170 4.640 4.470 -0.000 0.000 0.225 127 S C 1.558 176.140 174.600 -0.030 0.000 1.016 127 S CA 0.667 58.851 58.200 -0.026 0.000 0.943 127 S CB 0.347 63.530 63.200 -0.029 0.000 0.786 127 S HN 0.689 nan 8.310 nan 0.000 0.508 128 G N 2.142 110.922 108.800 -0.033 0.000 2.211 128 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 128 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 128 G C -0.130 174.740 174.900 -0.050 0.000 0.997 128 G CA -0.149 44.928 45.100 -0.038 0.000 0.652 128 G HN 0.572 nan 8.290 nan 0.000 0.500 129 N N 0.436 119.102 118.700 -0.055 0.000 2.476 129 N HA 0.511 5.251 4.740 -0.000 0.000 0.275 129 N C 0.175 175.631 175.510 -0.089 0.000 1.190 129 N CA -0.359 52.649 53.050 -0.071 0.000 0.977 129 N CB 1.929 40.376 38.487 -0.067 0.000 1.200 129 N HN 0.106 nan 8.380 nan 0.000 0.515 130 V N 0.892 120.732 119.914 -0.124 0.000 2.572 130 V HA 0.028 4.148 4.120 -0.000 0.000 0.291 130 V C 0.469 176.459 176.094 -0.172 0.000 1.039 130 V CA -0.574 61.602 62.300 -0.208 0.000 1.055 130 V CB 0.989 32.590 31.823 -0.370 0.000 0.969 130 V HN 0.392 nan 8.190 nan 0.000 0.482 131 V N 8.608 128.425 119.914 -0.162 0.000 2.408 131 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 131 V C -1.583 174.475 176.094 -0.059 0.000 1.047 131 V CA -1.182 61.062 62.300 -0.093 0.000 0.937 131 V CB 1.120 32.908 31.823 -0.058 0.000 0.999 131 V HN 0.798 nan 8.190 nan 0.000 0.472 132 P HA 0.263 nan 4.420 nan 0.000 0.278 132 P C -0.508 176.806 177.300 0.023 0.000 1.266 132 P CA -0.381 62.729 63.100 0.017 0.000 0.807 132 P CB 1.499 33.044 31.700 -0.258 0.000 1.094 133 S N -0.399 115.344 115.700 0.072 0.000 2.608 133 S HA 0.279 4.749 4.470 -0.000 0.000 0.291 133 S C 0.718 175.328 174.600 0.018 0.000 1.146 133 S CA -0.560 57.664 58.200 0.040 0.000 1.043 133 S CB 0.251 63.479 63.200 0.046 0.000 1.037 133 S HN 0.469 nan 8.310 nan 0.000 0.520 134 D N 1.239 121.646 120.400 0.013 0.000 2.349 134 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 134 D C 1.034 177.353 176.300 0.031 0.000 1.029 134 D CA 0.194 54.197 54.000 0.006 0.000 0.879 134 D CB -0.881 39.919 40.800 -0.000 0.000 0.906 134 D HN 0.522 nan 8.370 nan 0.000 0.528 135 T N -0.811 113.777 114.554 0.057 0.000 2.856 135 T HA 0.156 4.506 4.350 -0.000 0.000 0.306 135 T C 0.428 175.185 174.700 0.095 0.000 1.062 135 T CA -0.769 61.379 62.100 0.080 0.000 1.083 135 T CB 0.833 69.768 68.868 0.112 0.000 0.984 135 T HN 0.384 nan 8.240 nan 0.000 0.542 136 N N 1.075 119.831 118.700 0.092 0.000 2.453 136 N HA 0.306 5.046 4.740 -0.000 0.000 0.290 136 N C 0.882 176.454 175.510 0.104 0.000 1.250 136 N CA -1.052 52.050 53.050 0.087 0.000 0.815 136 N CB 1.627 40.148 38.487 0.055 0.000 1.381 136 N HN 0.519 nan 8.380 nan 0.000 0.510 137 I N 0.371 120.993 120.570 0.087 0.000 2.264 137 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 137 I C 2.168 178.382 176.117 0.162 0.000 1.111 137 I CA 1.141 62.514 61.300 0.121 0.000 1.382 137 I CB -0.200 37.847 38.000 0.078 0.000 1.060 137 I HN 0.432 nan 8.210 nan 0.000 0.418 138 L N -0.037 121.259 121.223 0.121 0.000 2.056 138 L HA -0.192 4.147 4.340 -0.000 0.000 0.207 138 L C 2.086 179.054 176.870 0.163 0.000 1.078 138 L CA 1.171 56.098 54.840 0.144 0.000 0.749 138 L CB -0.703 41.408 42.059 0.087 0.000 0.901 138 L HN 0.246 nan 8.230 nan 0.000 0.433 139 D N -0.490 119.978 120.400 0.114 0.000 2.144 139 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 139 D C 2.168 178.518 176.300 0.083 0.000 0.978 139 D CA 1.452 55.506 54.000 0.089 0.000 0.833 139 D CB -0.082 40.760 40.800 0.070 0.000 0.961 139 D HN 0.250 nan 8.370 nan 0.000 0.470 140 T N 0.076 114.682 114.554 0.087 0.000 2.857 140 T HA -0.132 4.217 4.350 -0.000 0.000 0.266 140 T C 1.643 176.376 174.700 0.055 0.000 1.048 140 T CA 0.439 62.553 62.100 0.023 0.000 1.139 140 T CB -0.150 68.656 68.868 -0.103 0.000 0.874 140 T HN 0.362 nan 8.240 nan 0.000 0.455 141 W N 1.894 123.178 121.300 -0.026 0.000 2.381 141 W HA -0.072 4.587 4.660 -0.000 0.000 0.301 141 W C 2.467 178.993 176.519 0.012 0.000 1.205 141 W CA 1.037 58.375 57.345 -0.012 0.000 1.285 141 W CB -0.294 29.170 29.460 0.007 0.000 1.133 141 W HN 0.285 nan 8.180 nan 0.000 0.521 142 A N 0.711 123.557 122.820 0.043 0.000 1.972 142 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 142 A C 2.077 179.606 177.584 -0.091 0.000 1.169 142 A CA 2.202 54.224 52.037 -0.026 0.000 0.635 142 A CB -1.101 17.926 19.000 0.044 0.000 0.810 142 A HN 0.275 nan 8.150 nan 0.000 0.446 143 A N -1.136 121.636 122.820 -0.079 0.000 1.968 143 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 143 A C 2.102 179.606 177.584 -0.134 0.000 1.169 143 A CA 1.510 53.503 52.037 -0.074 0.000 0.638 143 A CB -0.365 18.615 19.000 -0.032 0.000 0.812 143 A HN 0.421 nan 8.150 nan 0.000 0.446 144 M N -0.443 119.005 119.600 -0.252 0.000 2.254 144 M HA -0.054 4.425 4.480 -0.000 0.000 0.265 144 M C 1.750 177.816 176.300 -0.391 0.000 1.066 144 M CA 1.097 56.190 55.300 -0.344 0.000 1.123 144 M CB -1.155 31.095 32.600 -0.584 0.000 1.388 144 M HN 0.519 nan 8.290 nan 0.000 0.425 145 E N 0.750 120.698 120.200 -0.419 0.000 2.106 145 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 145 E C 1.716 178.296 176.600 -0.034 0.000 0.984 145 E CA 1.395 57.693 56.400 -0.171 0.000 0.806 145 E CB -0.089 29.568 29.700 -0.072 0.000 0.750 145 E HN 0.679 nan 8.360 nan 0.000 0.458 146 E N 0.828 120.989 120.200 -0.065 0.000 2.427 146 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 146 E C 1.907 178.467 176.600 -0.068 0.000 1.028 146 E CA 0.376 56.755 56.400 -0.034 0.000 0.864 146 E CB -0.174 29.509 29.700 -0.029 0.000 0.813 146 E HN 0.246 nan 8.360 nan 0.000 0.514 147 L N 0.807 121.965 121.223 -0.108 0.000 2.156 147 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 147 L C 2.342 179.122 176.870 -0.151 0.000 1.095 147 L CA 0.457 55.223 54.840 -0.124 0.000 0.770 147 L CB -0.191 41.791 42.059 -0.130 0.000 0.914 147 L HN 0.095 nan 8.230 nan 0.000 0.439 148 V N -0.571 119.222 119.914 -0.200 0.000 2.379 148 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 148 V C 1.924 177.908 176.094 -0.183 0.000 1.044 148 V CA 1.629 63.755 62.300 -0.290 0.000 1.036 148 V CB -0.448 30.992 31.823 -0.638 0.000 0.664 148 V HN 0.381 nan 8.190 nan 0.000 0.453 149 D N 0.052 120.407 120.400 -0.075 0.000 2.264 149 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 149 D C 1.992 178.270 176.300 -0.036 0.000 0.966 149 D CA 0.947 54.945 54.000 -0.004 0.000 0.864 149 D CB -0.027 40.805 40.800 0.052 0.000 0.933 149 D HN 0.569 nan 8.370 nan 0.000 0.499 150 E N -0.858 119.305 120.200 -0.061 0.000 2.474 150 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 150 E C 1.182 177.738 176.600 -0.074 0.000 1.039 150 E CA 0.277 56.641 56.400 -0.060 0.000 0.881 150 E CB 0.740 30.404 29.700 -0.059 0.000 0.970 150 E HN 0.213 nan 8.360 nan 0.000 0.486 151 G N 1.325 110.068 108.800 -0.096 0.000 2.179 151 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 151 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 151 G C 0.934 175.779 174.900 -0.092 0.000 0.977 151 G CA 0.376 45.412 45.100 -0.106 0.000 0.641 151 G HN 0.259 nan 8.290 nan 0.000 0.533 152 L N -0.243 120.921 121.223 -0.099 0.000 2.141 152 L HA 0.215 4.554 4.340 -0.000 0.000 0.209 152 L C 1.553 178.361 176.870 -0.103 0.000 1.094 152 L CA 1.657 56.435 54.840 -0.104 0.000 0.763 152 L CB -0.350 41.619 42.059 -0.151 0.000 0.908 152 L HN 0.572 nan 8.230 nan 0.000 0.437 153 V N -5.072 114.765 119.914 -0.127 0.000 2.925 153 V HA 0.421 4.541 4.120 -0.000 0.000 0.311 153 V C 0.239 176.253 176.094 -0.133 0.000 1.104 153 V CA -0.922 61.310 62.300 -0.114 0.000 0.954 153 V CB 2.249 33.988 31.823 -0.139 0.000 1.022 153 V HN -0.152 nan 8.190 nan 0.000 0.427 154 K N 2.076 122.414 120.400 -0.103 0.000 2.211 154 K HA 0.672 4.992 4.320 -0.000 0.000 0.201 154 K C 0.576 177.088 176.600 -0.145 0.000 1.052 154 K CA 1.363 57.565 56.287 -0.142 0.000 0.973 154 K CB 0.333 32.765 32.500 -0.115 0.000 0.766 154 K HN 1.196 nan 8.250 nan 0.000 0.466 155 A N 0.410 123.166 122.820 -0.105 0.000 2.572 155 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 155 A C -1.122 176.439 177.584 -0.039 0.000 1.072 155 A CA -0.912 51.084 52.037 -0.068 0.000 0.691 155 A CB 0.962 19.978 19.000 0.027 0.000 1.291 155 A HN 0.152 nan 8.150 nan 0.000 0.404 156 I N -0.894 119.663 120.570 -0.022 0.000 2.740 156 I HA 0.993 5.163 4.170 -0.000 0.000 0.303 156 I C 0.216 176.438 176.117 0.174 0.000 1.044 156 I CA -0.866 60.430 61.300 -0.007 0.000 1.064 156 I CB 2.249 40.086 38.000 -0.273 0.000 1.249 156 I HN 0.899 nan 8.210 nan 0.000 0.433 157 G N 3.545 112.446 108.800 0.168 0.000 2.682 157 G HA2 0.733 4.693 3.960 -0.000 0.000 0.303 157 G HA3 0.733 4.693 3.960 -0.000 0.000 0.303 157 G C -1.237 173.672 174.900 0.015 0.000 1.341 157 G CA -0.873 44.316 45.100 0.149 0.000 0.784 157 G HN 0.945 nan 8.290 nan 0.000 0.497 158 I N -2.829 117.611 120.570 -0.216 0.000 3.145 158 I HA 0.895 5.065 4.170 -0.000 0.000 0.313 158 I C -0.821 175.100 176.117 -0.326 0.000 1.122 158 I CA -1.136 59.845 61.300 -0.532 0.000 0.987 158 I CB 2.267 39.455 38.000 -1.354 0.000 1.236 158 I HN 0.579 nan 8.210 nan 0.000 0.453 159 S N 1.484 117.040 115.700 -0.241 0.000 2.572 159 S HA 0.443 4.913 4.470 -0.000 0.000 0.274 159 S C -0.543 174.082 174.600 0.041 0.000 1.150 159 S CA -0.465 57.689 58.200 -0.077 0.000 0.944 159 S CB 0.627 63.733 63.200 -0.156 0.000 1.071 159 S HN 0.953 nan 8.310 nan 0.000 0.479 160 N N 1.269 119.994 118.700 0.040 0.000 2.754 160 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 160 N C -1.130 174.472 175.510 0.153 0.000 1.093 160 N CA 0.841 53.909 53.050 0.031 0.000 0.699 160 N CB -1.631 36.548 38.487 -0.513 0.000 1.016 160 N HN 0.513 nan 8.380 nan 0.000 0.552 161 F N 1.452 121.356 119.950 -0.078 0.000 2.408 161 F HA 0.263 4.790 4.527 -0.000 0.000 0.344 161 F C 1.395 177.165 175.800 -0.051 0.000 1.112 161 F CA -1.133 56.812 58.000 -0.092 0.000 1.096 161 F CB 0.703 39.646 39.000 -0.095 0.000 1.129 161 F HN 0.095 nan 8.300 nan 0.000 0.486 162 N N 2.752 121.449 118.700 -0.004 0.000 2.379 162 N HA -0.022 4.718 4.740 -0.000 0.000 0.260 162 N C 1.245 176.701 175.510 -0.091 0.000 1.254 162 N CA -0.576 52.461 53.050 -0.021 0.000 0.958 162 N CB 0.410 38.842 38.487 -0.092 0.000 1.208 162 N HN 0.804 nan 8.380 nan 0.000 0.532 163 H N 0.290 119.166 119.070 -0.324 0.000 2.422 163 H HA -0.081 4.474 4.556 -0.000 0.000 0.298 163 H C 1.560 176.595 175.328 -0.490 0.000 1.098 163 H CA 1.254 56.955 56.048 -0.579 0.000 1.315 163 H CB -0.157 28.952 29.762 -1.088 0.000 1.382 163 H HN 0.568 nan 8.280 nan 0.000 0.523 164 L N 0.463 121.073 121.223 -1.021 0.000 2.109 164 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 164 L C 2.934 179.598 176.870 -0.345 0.000 1.086 164 L CA 1.114 55.513 54.840 -0.736 0.000 0.760 164 L CB -0.314 41.381 42.059 -0.606 0.000 0.910 164 L HN 0.313 nan 8.230 nan 0.000 0.437 165 Q N -0.690 118.957 119.800 -0.256 0.000 2.119 165 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 165 Q C 2.320 178.330 176.000 0.016 0.000 0.972 165 Q CA 1.213 56.937 55.803 -0.133 0.000 0.847 165 Q CB -0.059 28.533 28.738 -0.244 0.000 0.903 165 Q HN 0.345 nan 8.270 nan 0.000 0.433 166 V N 1.261 121.199 119.914 0.040 0.000 2.358 166 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 166 V C 2.167 178.271 176.094 0.017 0.000 1.047 166 V CA 1.562 63.899 62.300 0.061 0.000 1.035 166 V CB -0.488 31.441 31.823 0.177 0.000 0.658 166 V HN 0.313 nan 8.190 nan 0.000 0.452 167 E N -0.161 120.033 120.200 -0.010 0.000 2.058 167 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 167 E C 2.266 178.842 176.600 -0.039 0.000 0.997 167 E CA 1.673 58.075 56.400 0.004 0.000 0.801 167 E CB -0.287 29.364 29.700 -0.082 0.000 0.746 167 E HN 0.540 nan 8.360 nan 0.000 0.450 168 M N 0.130 119.687 119.600 -0.071 0.000 2.082 168 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 168 M C 2.436 178.692 176.300 -0.073 0.000 1.069 168 M CA 1.506 56.768 55.300 -0.063 0.000 1.102 168 M CB -0.441 32.122 32.600 -0.061 0.000 1.336 168 M HN 0.108 nan 8.290 nan 0.000 0.404 169 I N 0.094 120.589 120.570 -0.125 0.000 2.202 169 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 169 I C 2.230 178.229 176.117 -0.197 0.000 1.091 169 I CA 1.223 62.370 61.300 -0.255 0.000 1.368 169 I CB -0.415 37.257 38.000 -0.547 0.000 1.058 169 I HN 0.303 nan 8.210 nan 0.000 0.410 170 L N 0.533 121.675 121.223 -0.135 0.000 2.191 170 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 170 L C 1.428 178.276 176.870 -0.037 0.000 1.103 170 L CA 1.077 55.872 54.840 -0.075 0.000 0.769 170 L CB -0.554 41.487 42.059 -0.029 0.000 0.908 170 L HN 0.357 nan 8.230 nan 0.000 0.438 171 N N 0.086 118.768 118.700 -0.030 0.000 2.235 171 N HA 0.013 4.753 4.740 -0.000 0.000 0.209 171 N C 0.323 175.826 175.510 -0.012 0.000 1.122 171 N CA 0.111 53.153 53.050 -0.014 0.000 0.845 171 N CB 0.352 38.834 38.487 -0.008 0.000 1.004 171 N HN 0.298 nan 8.380 nan 0.000 0.499 172 K N 2.966 123.357 120.400 -0.016 0.000 2.368 172 K HA 0.123 4.443 4.320 -0.000 0.000 0.282 172 K C -2.282 174.328 176.600 0.017 0.000 1.035 172 K CA -1.118 55.173 56.287 0.006 0.000 0.973 172 K CB 0.672 33.184 32.500 0.019 0.000 0.957 172 K HN -0.082 nan 8.250 nan 0.000 0.474 173 P HA 0.043 nan 4.420 nan 0.000 0.267 173 P C 0.256 177.568 177.300 0.020 0.000 1.209 173 P CA 0.466 63.574 63.100 0.015 0.000 0.763 173 P CB 0.661 32.369 31.700 0.013 0.000 0.816 174 G N 2.061 110.867 108.800 0.010 0.000 2.143 174 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 174 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 174 G C -0.061 174.844 174.900 0.008 0.000 0.991 174 G CA -0.107 44.995 45.100 0.004 0.000 0.689 174 G HN 0.621 nan 8.290 nan 0.000 0.522 175 L N 0.407 121.646 121.223 0.026 0.000 2.628 175 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 175 L C 1.447 178.308 176.870 -0.015 0.000 1.209 175 L CA 1.672 56.547 54.840 0.058 0.000 0.930 175 L CB 0.510 42.603 42.059 0.056 0.000 1.183 175 L HN 0.279 nan 8.230 nan 0.000 0.492 176 K N 3.794 124.153 120.400 -0.067 0.000 2.244 176 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 176 K C -0.566 175.702 176.600 -0.555 0.000 1.052 176 K CA 0.338 56.407 56.287 -0.363 0.000 0.980 176 K CB 0.273 32.468 32.500 -0.508 0.000 0.838 176 K HN 0.629 nan 8.250 nan 0.000 0.481 177 Y N 1.338 121.742 120.300 0.173 0.000 2.338 177 Y HA 0.315 4.865 4.550 -0.000 0.000 0.333 177 Y C -0.631 175.487 175.900 0.364 0.000 0.968 177 Y CA -1.151 57.065 58.100 0.194 0.000 1.123 177 Y CB 1.760 40.281 38.460 0.100 0.000 1.165 177 Y HN -0.268 nan 8.280 nan 0.000 0.452 178 K N 4.281 124.893 120.400 0.354 0.000 2.295 178 K HA 0.247 4.567 4.320 -0.000 0.000 0.270 178 K C -2.571 174.202 176.600 0.290 0.000 1.011 178 K CA -1.654 54.768 56.287 0.225 0.000 0.953 178 K CB 0.411 32.970 32.500 0.098 0.000 0.956 178 K HN 0.275 nan 8.250 nan 0.000 0.477 179 P HA -0.030 nan 4.420 nan 0.000 0.267 179 P C -0.594 176.754 177.300 0.080 0.000 1.209 179 P CA 0.230 63.377 63.100 0.079 0.000 0.763 179 P CB 1.117 32.643 31.700 -0.290 0.000 0.816 180 A N 3.479 126.374 122.820 0.125 0.000 1.975 180 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 180 A C 0.667 178.274 177.584 0.038 0.000 1.170 180 A CA 1.249 53.333 52.037 0.078 0.000 0.656 180 A CB 0.060 19.119 19.000 0.097 0.000 0.821 180 A HN 0.419 nan 8.150 nan 0.000 0.449 181 V N -0.224 119.709 119.914 0.031 0.000 2.971 181 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 181 V C -0.996 175.078 176.094 -0.032 0.000 1.130 181 V CA -0.917 61.388 62.300 0.008 0.000 0.964 181 V CB 2.003 33.849 31.823 0.039 0.000 1.029 181 V HN 0.491 nan 8.190 nan 0.000 0.427 182 N N 2.468 121.151 118.700 -0.028 0.000 2.531 182 N HA 0.328 5.068 4.740 -0.000 0.000 0.268 182 N C -0.843 174.671 175.510 0.007 0.000 1.023 182 N CA -0.428 52.597 53.050 -0.042 0.000 0.896 182 N CB 1.441 39.918 38.487 -0.017 0.000 1.233 182 N HN 0.818 nan 8.380 nan 0.000 0.512 183 Q N 5.502 125.316 119.800 0.023 0.000 2.314 183 Q HA 0.375 4.714 4.340 -0.000 0.000 0.257 183 Q C -0.653 175.434 176.000 0.144 0.000 0.975 183 Q CA -0.423 55.439 55.803 0.099 0.000 0.933 183 Q CB 0.603 29.415 28.738 0.124 0.000 1.195 183 Q HN 0.665 nan 8.270 nan 0.000 0.426 184 I N -0.392 120.208 120.570 0.050 0.000 3.042 184 I HA 0.551 4.720 4.170 -0.000 0.000 0.310 184 I C -0.659 175.041 176.117 -0.694 0.000 1.117 184 I CA -1.274 59.937 61.300 -0.149 0.000 1.003 184 I CB 2.004 39.953 38.000 -0.084 0.000 1.228 184 I HN 0.505 nan 8.210 nan 0.000 0.443 185 E N 2.224 121.763 120.200 -1.103 0.000 2.324 185 E HA 0.328 4.678 4.350 -0.000 0.000 0.271 185 E C -1.612 174.682 176.600 -0.509 0.000 1.028 185 E CA -0.268 55.449 56.400 -1.139 0.000 0.890 185 E CB 1.065 30.342 29.700 -0.705 0.000 1.004 185 E HN 0.728 nan 8.360 nan 0.000 0.431 186 C N 7.110 126.208 119.300 -0.337 0.000 2.871 186 C HA 0.532 4.992 4.460 -0.000 0.000 0.378 186 C C -1.397 173.551 174.990 -0.069 0.000 1.052 186 C CA -0.307 58.556 59.018 -0.258 0.000 1.250 186 C CB 0.568 28.203 27.740 -0.174 0.000 1.689 186 C HN 1.006 nan 8.230 nan 0.000 0.506 187 H N 2.276 121.412 119.070 0.110 0.000 2.887 187 H HA 0.340 4.896 4.556 -0.000 0.000 0.290 187 H C -2.844 172.641 175.328 0.261 0.000 1.429 187 H CA -1.028 55.135 56.048 0.192 0.000 1.137 187 H CB 0.397 30.235 29.762 0.128 0.000 1.824 187 H HN 0.104 nan 8.280 nan 0.000 0.520 188 P HA -0.118 nan 4.420 nan 0.000 0.221 188 P C 0.592 178.141 177.300 0.414 0.000 1.145 188 P CA 1.443 64.690 63.100 0.244 0.000 0.795 188 P CB -0.074 31.609 31.700 -0.029 0.000 0.775 189 Y N -2.108 118.522 120.300 0.549 0.000 2.482 189 Y HA 0.345 4.895 4.550 -0.000 0.000 0.270 189 Y C 1.024 177.122 175.900 0.329 0.000 1.152 189 Y CA -0.490 57.888 58.100 0.464 0.000 1.292 189 Y CB -0.147 38.659 38.460 0.577 0.000 1.070 189 Y HN -0.130 nan 8.280 nan 0.000 0.528 190 L N 0.359 121.702 121.223 0.200 0.000 2.457 190 L HA 0.242 4.582 4.340 -0.000 0.000 0.259 190 L C 1.058 177.866 176.870 -0.103 0.000 1.377 190 L CA 0.044 54.858 54.840 -0.044 0.000 0.887 190 L CB 0.117 42.015 42.059 -0.268 0.000 1.085 190 L HN 0.068 nan 8.230 nan 0.000 0.509 191 T N -2.034 112.544 114.554 0.039 0.000 2.962 191 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 191 T C 0.777 175.462 174.700 -0.026 0.000 1.088 191 T CA 0.902 63.031 62.100 0.048 0.000 1.127 191 T CB -0.278 68.660 68.868 0.117 0.000 0.883 191 T HN 0.600 nan 8.240 nan 0.000 0.493 192 Q N 0.453 120.233 119.800 -0.034 0.000 2.434 192 Q HA -0.254 4.086 4.340 -0.000 0.000 0.299 192 Q C 0.714 176.695 176.000 -0.032 0.000 1.286 192 Q CA 0.995 56.778 55.803 -0.034 0.000 0.872 192 Q CB -1.681 27.023 28.738 -0.057 0.000 1.193 192 Q HN 0.772 nan 8.270 nan 0.000 0.466 193 E N 0.593 120.768 120.200 -0.041 0.000 2.118 193 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 193 E C 1.657 178.209 176.600 -0.081 0.000 0.992 193 E CA 1.249 57.615 56.400 -0.058 0.000 0.804 193 E CB 0.048 29.716 29.700 -0.055 0.000 0.741 193 E HN 0.405 nan 8.360 nan 0.000 0.458 194 K N 0.283 120.599 120.400 -0.141 0.000 2.062 194 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 194 K C 2.180 178.763 176.600 -0.030 0.000 1.051 194 K CA 0.621 56.736 56.287 -0.287 0.000 0.941 194 K CB -0.118 31.919 32.500 -0.771 0.000 0.719 194 K HN 0.035 nan 8.250 nan 0.000 0.440 195 L N 1.657 122.963 121.223 0.138 0.000 2.093 195 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 195 L C 1.880 178.874 176.870 0.207 0.000 1.085 195 L CA 1.392 56.410 54.840 0.296 0.000 0.755 195 L CB -0.238 41.963 42.059 0.235 0.000 0.904 195 L HN 0.120 nan 8.230 nan 0.000 0.435 196 I N -0.991 119.630 120.570 0.086 0.000 2.142 196 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 196 I C 2.470 178.609 176.117 0.035 0.000 1.078 196 I CA 1.065 62.387 61.300 0.036 0.000 1.343 196 I CB -0.222 37.762 38.000 -0.027 0.000 1.046 196 I HN 0.295 nan 8.210 nan 0.000 0.405 197 Q N -0.097 119.718 119.800 0.025 0.000 2.096 197 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 197 Q C 1.989 178.016 176.000 0.046 0.000 0.982 197 Q CA 1.884 57.693 55.803 0.010 0.000 0.850 197 Q CB -0.561 28.167 28.738 -0.017 0.000 0.901 197 Q HN 0.584 nan 8.270 nan 0.000 0.422 198 Y N -0.787 119.531 120.300 0.030 0.000 2.114 198 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 198 Y C 2.206 178.139 175.900 0.056 0.000 1.143 198 Y CA 1.709 59.855 58.100 0.076 0.000 1.135 198 Y CB -0.504 38.068 38.460 0.187 0.000 0.980 198 Y HN 0.146 nan 8.280 nan 0.000 0.499 199 C N 0.808 120.138 119.300 0.049 0.000 2.432 199 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 199 C C 2.612 177.530 174.990 -0.120 0.000 1.249 199 C CA 1.567 60.556 59.018 -0.048 0.000 1.725 199 C CB -1.185 26.597 27.740 0.070 0.000 2.028 199 C HN 0.639 nan 8.230 nan 0.000 0.477 200 Q N 0.831 120.586 119.800 -0.076 0.000 2.226 200 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 200 Q C 2.317 178.256 176.000 -0.102 0.000 0.975 200 Q CA 1.847 57.604 55.803 -0.077 0.000 0.866 200 Q CB -0.262 28.441 28.738 -0.057 0.000 0.915 200 Q HN 0.873 nan 8.270 nan 0.000 0.440 201 S N 0.177 115.793 115.700 -0.140 0.000 2.461 201 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 201 S C 1.509 176.007 174.600 -0.170 0.000 1.005 201 S CA 0.457 58.573 58.200 -0.140 0.000 0.942 201 S CB 0.168 63.286 63.200 -0.136 0.000 0.776 201 S HN 0.114 nan 8.310 nan 0.000 0.514 202 K N 0.933 121.190 120.400 -0.238 0.000 2.387 202 K HA 0.285 4.605 4.320 -0.000 0.000 0.198 202 K C 1.168 177.694 176.600 -0.123 0.000 1.022 202 K CA 0.538 56.701 56.287 -0.207 0.000 1.128 202 K CB -0.033 32.282 32.500 -0.309 0.000 0.853 202 K HN 0.570 nan 8.250 nan 0.000 0.523 203 G N 2.043 110.784 108.800 -0.099 0.000 2.147 203 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 203 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 203 G C 0.020 174.890 174.900 -0.050 0.000 1.005 203 G CA -0.118 44.945 45.100 -0.062 0.000 0.713 203 G HN 0.301 nan 8.290 nan 0.000 0.515 204 I N 0.768 121.300 120.570 -0.063 0.000 2.336 204 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 204 I C 0.787 176.882 176.117 -0.036 0.000 0.991 204 I CA -1.130 60.143 61.300 -0.044 0.000 1.227 204 I CB 1.757 39.726 38.000 -0.051 0.000 1.366 204 I HN -0.125 nan 8.210 nan 0.000 0.466 205 V N 7.432 127.330 119.914 -0.027 0.000 2.614 205 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 205 V C 0.277 176.359 176.094 -0.020 0.000 1.049 205 V CA -0.354 61.928 62.300 -0.030 0.000 1.038 205 V CB 1.530 33.331 31.823 -0.037 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.303 124.203 119.914 -0.023 0.000 2.427 206 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 206 V C 0.315 176.406 176.094 -0.006 0.000 1.034 206 V CA -0.288 62.004 62.300 -0.013 0.000 0.893 206 V CB 1.919 33.729 31.823 -0.023 0.000 0.982 206 V HN 0.962 nan 8.190 nan 0.000 0.452 207 T N 4.294 118.863 114.554 0.024 0.000 2.779 207 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 207 T C 0.007 174.743 174.700 0.059 0.000 0.987 207 T CA -0.245 61.892 62.100 0.062 0.000 0.966 207 T CB 1.430 70.371 68.868 0.121 0.000 0.933 207 T HN 0.874 nan 8.240 nan 0.000 0.442 208 A N 3.900 126.747 122.820 0.044 0.000 2.252 208 A HA 0.656 4.976 4.320 -0.000 0.000 0.309 208 A C -0.488 177.174 177.584 0.130 0.000 1.285 208 A CA -0.667 51.379 52.037 0.015 0.000 0.900 208 A CB -0.175 18.811 19.000 -0.022 0.000 1.157 208 A HN 0.826 nan 8.150 nan 0.000 0.536 209 Y N 0.650 121.010 120.300 0.100 0.000 2.488 209 Y HA 0.605 5.155 4.550 -0.000 0.000 0.325 209 Y C 0.568 176.585 175.900 0.196 0.000 1.204 209 Y CA -1.348 56.839 58.100 0.144 0.000 1.229 209 Y CB 0.626 39.174 38.460 0.148 0.000 1.274 209 Y HN 0.747 nan 8.280 nan 0.000 0.493 210 S N 1.452 117.487 115.700 0.557 0.000 3.631 210 S HA -0.129 4.341 4.470 -0.000 0.000 0.366 210 S C -1.657 173.135 174.600 0.320 0.000 0.993 210 S CA 0.631 59.094 58.200 0.439 0.000 1.167 210 S CB -1.253 62.282 63.200 0.559 0.000 0.909 210 S HN 0.864 nan 8.310 nan 0.000 0.478 211 P HA -0.041 nan 4.420 nan 0.000 0.222 211 P C 0.937 178.329 177.300 0.153 0.000 1.147 211 P CA 0.888 64.115 63.100 0.212 0.000 0.790 211 P CB -0.008 31.789 31.700 0.161 0.000 0.780 212 L N -1.885 119.402 121.223 0.107 0.000 2.628 212 L HA 0.380 4.720 4.340 -0.000 0.000 0.229 212 L C 1.523 178.391 176.870 -0.002 0.000 1.137 212 L CA 0.490 55.356 54.840 0.043 0.000 0.909 212 L CB -0.673 41.413 42.059 0.046 0.000 1.137 212 L HN 0.066 nan 8.230 nan 0.000 0.470 213 G N -0.366 108.420 108.800 -0.024 0.000 2.176 213 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.253 213 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.253 213 G C 0.505 175.465 174.900 0.100 0.000 0.979 213 G CA 0.254 45.332 45.100 -0.036 0.000 0.641 213 G HN 0.310 nan 8.290 nan 0.000 0.530 214 S N -0.029 115.725 115.700 0.091 0.000 3.527 214 S HA -0.134 4.336 4.470 -0.000 0.000 0.409 214 S C -0.049 174.549 174.600 -0.005 0.000 0.900 214 S CA 1.117 59.350 58.200 0.055 0.000 1.320 214 S CB -0.309 62.971 63.200 0.133 0.000 0.915 214 S HN 0.703 nan 8.310 nan 0.000 0.575 215 P HA -0.050 nan 4.420 nan 0.000 0.228 215 P C 0.640 177.888 177.300 -0.087 0.000 1.151 215 P CA 1.286 64.371 63.100 -0.024 0.000 0.770 215 P CB -0.113 31.576 31.700 -0.018 0.000 0.786 216 D N -0.557 119.752 120.400 -0.152 0.000 2.368 216 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 216 D C 0.684 176.785 176.300 -0.331 0.000 1.112 216 D CA -0.334 53.536 54.000 -0.216 0.000 0.834 216 D CB -0.566 40.102 40.800 -0.220 0.000 0.953 216 D HN 0.234 nan 8.370 nan 0.000 0.505 217 R N 1.148 121.419 120.500 -0.381 0.000 2.623 217 R HA 0.128 4.468 4.340 -0.000 0.000 0.271 217 R C -1.549 174.476 176.300 -0.458 0.000 1.043 217 R CA -0.789 54.976 56.100 -0.558 0.000 1.083 217 R CB -0.337 29.504 30.300 -0.765 0.000 0.974 217 R HN -0.114 nan 8.270 nan 0.000 0.436 218 P HA -0.173 nan 4.420 nan 0.000 0.218 218 P C 0.399 177.692 177.300 -0.011 0.000 1.149 218 P CA 1.384 64.432 63.100 -0.087 0.000 0.817 218 P CB -0.138 31.613 31.700 0.085 0.000 0.785 219 Y N -1.391 118.957 120.300 0.079 0.000 2.537 219 Y HA 0.645 5.195 4.550 -0.000 0.000 0.303 219 Y C 0.842 176.800 175.900 0.097 0.000 1.176 219 Y CA -1.383 56.767 58.100 0.084 0.000 1.273 219 Y CB -1.197 37.322 38.460 0.098 0.000 1.110 219 Y HN -0.135 nan 8.280 nan 0.000 0.518 220 A N 1.643 124.428 122.820 -0.059 0.000 2.477 220 A HA 0.384 4.704 4.320 -0.000 0.000 0.246 220 A C 0.078 177.706 177.584 0.072 0.000 1.078 220 A CA -0.482 51.558 52.037 0.006 0.000 0.770 220 A CB 0.279 19.246 19.000 -0.054 0.000 1.011 220 A HN 0.567 nan 8.150 nan 0.000 0.494 221 K N 2.981 123.448 120.400 0.111 0.000 2.318 221 K HA 0.418 4.738 4.320 -0.000 0.000 0.249 221 K C -1.993 174.644 176.600 0.061 0.000 0.942 221 K CA -1.848 54.493 56.287 0.091 0.000 0.808 221 K CB 2.105 34.676 32.500 0.118 0.000 1.189 221 K HN 0.436 nan 8.250 nan 0.000 0.428 222 P HA -0.180 nan 4.420 nan 0.000 0.228 222 P C 0.289 177.590 177.300 0.003 0.000 1.151 222 P CA 1.191 64.299 63.100 0.015 0.000 0.770 222 P CB 0.393 32.099 31.700 0.009 0.000 0.786 223 E N -0.931 119.276 120.200 0.012 0.000 2.481 223 E HA 0.062 4.411 4.350 -0.000 0.000 0.198 223 E C -0.185 176.392 176.600 -0.038 0.000 1.027 223 E CA -0.087 56.306 56.400 -0.012 0.000 0.900 223 E CB -0.308 29.392 29.700 -0.000 0.000 0.993 223 E HN 0.131 nan 8.360 nan 0.000 0.482 224 D N 4.110 124.505 120.400 -0.008 0.000 2.345 224 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 224 D C -1.917 174.251 176.300 -0.221 0.000 1.108 224 D CA -1.377 52.588 54.000 -0.058 0.000 0.894 224 D CB 1.016 41.921 40.800 0.176 0.000 1.203 224 D HN 0.093 nan 8.370 nan 0.000 0.430 225 P HA 0.037 nan 4.420 nan 0.000 0.271 225 P C -0.661 176.486 177.300 -0.255 0.000 1.216 225 P CA -0.301 62.516 63.100 -0.470 0.000 0.771 225 P CB 0.828 32.027 31.700 -0.835 0.000 0.864 226 S N 2.560 118.224 115.700 -0.059 0.000 2.456 226 S HA 0.280 4.749 4.470 -0.000 0.000 0.316 226 S C 1.232 175.847 174.600 0.024 0.000 1.089 226 S CA -0.793 57.408 58.200 0.001 0.000 1.101 226 S CB 0.170 63.359 63.200 -0.018 0.000 0.995 226 S HN 0.339 nan 8.310 nan 0.000 0.468 227 L N 4.764 125.954 121.223 -0.054 0.000 2.027 227 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 227 L C 2.068 178.876 176.870 -0.104 0.000 1.074 227 L CA 1.178 55.899 54.840 -0.199 0.000 0.745 227 L CB -0.334 41.543 42.059 -0.303 0.000 0.898 227 L HN 0.684 nan 8.230 nan 0.000 0.433 228 L N -0.486 120.701 121.223 -0.060 0.000 2.265 228 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 228 L C 1.883 178.732 176.870 -0.034 0.000 1.117 228 L CA 0.825 55.643 54.840 -0.037 0.000 0.782 228 L CB -0.287 41.759 42.059 -0.021 0.000 0.914 228 L HN 0.328 nan 8.230 nan 0.000 0.441 229 E N -1.295 118.884 120.200 -0.034 0.000 2.526 229 E HA 0.046 4.396 4.350 -0.000 0.000 0.208 229 E C 0.047 176.622 176.600 -0.040 0.000 0.997 229 E CA -0.057 56.323 56.400 -0.033 0.000 0.961 229 E CB 0.118 29.801 29.700 -0.029 0.000 1.030 229 E HN 0.241 nan 8.360 nan 0.000 0.483 230 D N 3.146 123.517 120.400 -0.047 0.000 2.412 230 D HA -0.025 4.614 4.640 -0.000 0.000 0.257 230 D C -1.272 174.982 176.300 -0.077 0.000 1.217 230 D CA -1.435 52.526 54.000 -0.064 0.000 0.897 230 D CB 1.515 42.268 40.800 -0.078 0.000 1.132 230 D HN -0.076 nan 8.370 nan 0.000 0.493 231 P HA -0.157 nan 4.420 nan 0.000 0.216 231 P C 1.088 178.353 177.300 -0.059 0.000 1.150 231 P CA 1.029 64.094 63.100 -0.059 0.000 0.837 231 P CB 0.341 32.008 31.700 -0.056 0.000 0.786 232 R N -0.477 119.960 120.500 -0.105 0.000 2.115 232 R HA 0.036 4.376 4.340 -0.000 0.000 0.230 232 R C 2.556 178.850 176.300 -0.010 0.000 1.111 232 R CA 1.060 57.112 56.100 -0.080 0.000 0.976 232 R CB -0.652 29.495 30.300 -0.255 0.000 0.870 232 R HN 0.269 nan 8.270 nan 0.000 0.445 233 I N 0.534 121.072 120.570 -0.054 0.000 2.716 233 I HA -0.142 4.028 4.170 -0.000 0.000 0.259 233 I C 1.941 178.062 176.117 0.006 0.000 1.172 233 I CA 0.937 62.237 61.300 0.000 0.000 1.478 233 I CB -0.082 37.891 38.000 -0.046 0.000 1.104 233 I HN 0.066 nan 8.210 nan 0.000 0.439 234 K N 1.227 121.619 120.400 -0.013 0.000 2.097 234 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 234 K C 2.315 178.919 176.600 0.006 0.000 1.050 234 K CA 1.377 57.660 56.287 -0.007 0.000 0.938 234 K CB -0.173 32.316 32.500 -0.018 0.000 0.718 234 K HN 0.278 nan 8.250 nan 0.000 0.442 235 A N 1.448 124.274 122.820 0.009 0.000 1.877 235 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 235 A C 2.099 179.701 177.584 0.031 0.000 1.186 235 A CA 1.378 53.423 52.037 0.014 0.000 0.620 235 A CB -0.594 18.416 19.000 0.017 0.000 0.822 235 A HN 0.180 nan 8.150 nan 0.000 0.443 236 I N -0.270 120.338 120.570 0.064 0.000 2.226 236 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 236 I C 2.949 179.170 176.117 0.173 0.000 1.100 236 I CA 1.006 62.378 61.300 0.120 0.000 1.374 236 I CB -0.311 37.775 38.000 0.145 0.000 1.057 236 I HN 0.358 nan 8.210 nan 0.000 0.413 237 A N 0.758 123.641 122.820 0.106 0.000 1.877 237 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 237 A C 2.551 180.159 177.584 0.039 0.000 1.186 237 A CA 1.840 53.922 52.037 0.075 0.000 0.620 237 A CB -0.900 18.114 19.000 0.023 0.000 0.822 237 A HN 0.417 nan 8.150 nan 0.000 0.443 238 A N -0.520 122.308 122.820 0.013 0.000 1.933 238 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 238 A C 2.140 179.704 177.584 -0.034 0.000 1.175 238 A CA 1.871 53.900 52.037 -0.013 0.000 0.628 238 A CB -0.425 18.566 19.000 -0.015 0.000 0.814 238 A HN 0.459 nan 8.150 nan 0.000 0.444 239 K N -1.017 119.353 120.400 -0.051 0.000 2.209 239 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 239 K C 0.957 177.409 176.600 -0.246 0.000 1.048 239 K CA 1.248 57.444 56.287 -0.152 0.000 0.940 239 K CB -0.203 32.176 32.500 -0.201 0.000 0.729 239 K HN 0.684 nan 8.250 nan 0.000 0.451 240 H N 0.129 119.176 119.070 -0.038 0.000 2.586 240 H HA 0.130 4.686 4.556 -0.000 0.000 0.273 240 H C -0.098 175.139 175.328 -0.151 0.000 0.997 240 H CA -0.028 55.974 56.048 -0.076 0.000 1.177 240 H CB 0.455 30.163 29.762 -0.090 0.000 1.471 240 H HN 0.223 nan 8.280 nan 0.000 0.538 241 N N 1.568 120.248 118.700 -0.032 0.000 2.735 241 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 241 N C -0.331 175.107 175.510 -0.120 0.000 1.083 241 N CA 0.827 53.839 53.050 -0.063 0.000 0.703 241 N CB -0.459 37.997 38.487 -0.051 0.000 1.005 241 N HN 0.358 nan 8.380 nan 0.000 0.550 242 K N -0.108 120.203 120.400 -0.149 0.000 2.378 242 K HA 0.507 4.827 4.320 -0.000 0.000 0.244 242 K C 0.780 177.314 176.600 -0.111 0.000 1.039 242 K CA -0.377 55.776 56.287 -0.223 0.000 0.863 242 K CB 1.161 33.358 32.500 -0.506 0.000 1.326 242 K HN 0.183 nan 8.250 nan 0.000 0.460 243 T N -2.324 112.179 114.554 -0.085 0.000 2.847 243 T HA 0.166 4.516 4.350 -0.000 0.000 0.279 243 T C 1.198 175.888 174.700 -0.016 0.000 0.984 243 T CA -0.283 61.796 62.100 -0.035 0.000 0.988 243 T CB 0.690 69.549 68.868 -0.015 0.000 1.040 243 T HN 0.424 nan 8.240 nan 0.000 0.528 244 T N 1.140 115.691 114.554 -0.004 0.000 2.788 244 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 244 T C 2.369 177.080 174.700 0.018 0.000 1.044 244 T CA 1.260 63.362 62.100 0.004 0.000 1.139 244 T CB -0.762 68.101 68.868 -0.008 0.000 0.867 244 T HN 0.794 nan 8.240 nan 0.000 0.454 245 A N 1.435 124.268 122.820 0.021 0.000 1.902 245 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 245 A C 2.290 179.910 177.584 0.060 0.000 1.181 245 A CA 1.392 53.452 52.037 0.039 0.000 0.623 245 A CB -0.617 18.407 19.000 0.040 0.000 0.818 245 A HN 0.522 nan 8.150 nan 0.000 0.443 246 Q N -0.583 119.251 119.800 0.057 0.000 2.124 246 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 246 Q C 2.101 178.213 176.000 0.187 0.000 0.977 246 Q CA 1.579 57.438 55.803 0.095 0.000 0.850 246 Q CB -0.288 28.468 28.738 0.031 0.000 0.901 246 Q HN 0.508 nan 8.270 nan 0.000 0.429 247 V N 0.864 120.868 119.914 0.149 0.000 2.379 247 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 247 V C 2.065 178.239 176.094 0.133 0.000 1.044 247 V CA 1.361 63.770 62.300 0.181 0.000 1.036 247 V CB -0.360 31.529 31.823 0.110 0.000 0.664 247 V HN 0.358 nan 8.190 nan 0.000 0.453 248 L N -0.780 120.501 121.223 0.097 0.000 2.275 248 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 248 L C 2.146 179.106 176.870 0.151 0.000 1.119 248 L CA 1.360 56.271 54.840 0.118 0.000 0.790 248 L CB -0.357 41.744 42.059 0.070 0.000 0.919 248 L HN 0.314 nan 8.230 nan 0.000 0.443 249 I N -1.055 119.574 120.570 0.099 0.000 2.585 249 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 249 I C 2.618 178.720 176.117 -0.025 0.000 1.129 249 I CA 0.296 61.622 61.300 0.043 0.000 1.455 249 I CB -0.020 37.991 38.000 0.019 0.000 1.111 249 I HN 0.105 nan 8.210 nan 0.000 0.433 250 R N 1.238 121.721 120.500 -0.029 0.000 2.115 250 R HA -0.145 4.195 4.340 -0.000 0.000 0.226 250 R C 2.113 178.366 176.300 -0.078 0.000 1.100 250 R CA 1.326 57.320 56.100 -0.177 0.000 0.980 250 R CB -0.878 29.211 30.300 -0.352 0.000 0.875 250 R HN 0.310 nan 8.270 nan 0.000 0.445 251 F N 2.199 122.082 119.950 -0.113 0.000 2.027 251 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 251 F C -0.728 175.023 175.800 -0.082 0.000 1.129 251 F CA 1.650 59.602 58.000 -0.080 0.000 1.195 251 F CB -0.552 38.432 39.000 -0.026 0.000 0.960 251 F HN 0.123 nan 8.300 nan 0.000 0.485 252 P HA -0.186 nan 4.420 nan 0.000 0.218 252 P C 1.693 178.846 177.300 -0.246 0.000 1.149 252 P CA 1.850 64.733 63.100 -0.362 0.000 0.817 252 P CB -0.338 31.248 31.700 -0.191 0.000 0.785 253 M N -0.502 118.982 119.600 -0.192 0.000 2.149 253 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 253 M C 2.210 178.406 176.300 -0.173 0.000 1.064 253 M CA 1.841 57.033 55.300 -0.179 0.000 1.102 253 M CB -0.867 31.597 32.600 -0.226 0.000 1.369 253 M HN -0.012 nan 8.290 nan 0.000 0.408 254 Q N -0.260 119.428 119.800 -0.187 0.000 2.482 254 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 254 Q C 1.166 177.075 176.000 -0.151 0.000 0.961 254 Q CA 0.489 56.200 55.803 -0.154 0.000 0.945 254 Q CB 0.149 28.807 28.738 -0.133 0.000 1.012 254 Q HN 0.479 nan 8.270 nan 0.000 0.515 255 R N 0.345 120.725 120.500 -0.201 0.000 2.393 255 R HA 0.123 4.463 4.340 -0.000 0.000 0.244 255 R C -0.205 176.007 176.300 -0.148 0.000 0.920 255 R CA -0.128 55.854 56.100 -0.196 0.000 1.076 255 R CB 0.422 30.541 30.300 -0.302 0.000 1.119 255 R HN 0.164 nan 8.270 nan 0.000 0.524 256 N N 1.053 119.676 118.700 -0.129 0.000 2.754 256 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 256 N C -0.905 174.549 175.510 -0.095 0.000 1.093 256 N CA 0.954 53.944 53.050 -0.099 0.000 0.699 256 N CB -1.185 37.253 38.487 -0.081 0.000 1.016 256 N HN 0.266 nan 8.380 nan 0.000 0.552 257 L N -0.233 120.925 121.223 -0.110 0.000 2.330 257 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 257 L C 0.792 177.625 176.870 -0.062 0.000 1.013 257 L CA -1.116 53.671 54.840 -0.088 0.000 0.816 257 L CB 1.779 43.771 42.059 -0.112 0.000 1.287 257 L HN -0.264 nan 8.230 nan 0.000 0.435 258 V N 2.353 122.252 119.914 -0.026 0.000 2.583 258 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 258 V C 0.005 176.125 176.094 0.043 0.000 1.051 258 V CA -0.321 61.990 62.300 0.019 0.000 1.010 258 V CB 1.912 33.763 31.823 0.047 0.000 0.988 258 V HN 0.469 nan 8.190 nan 0.000 0.478 259 V N 7.171 127.115 119.914 0.050 0.000 2.604 259 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 259 V C -0.278 175.864 176.094 0.079 0.000 1.043 259 V CA -0.578 61.755 62.300 0.056 0.000 0.888 259 V CB 1.822 33.652 31.823 0.013 0.000 0.995 259 V HN 0.792 nan 8.190 nan 0.000 0.429 260 I N 5.116 125.748 120.570 0.103 0.000 2.862 260 I HA 0.563 4.733 4.170 -0.000 0.000 0.285 260 I C -2.665 173.531 176.117 0.132 0.000 1.339 260 I CA -1.796 59.558 61.300 0.089 0.000 1.002 260 I CB 1.439 39.473 38.000 0.056 0.000 1.618 260 I HN 0.382 nan 8.210 nan 0.000 0.593 261 P HA 0.102 nan 4.420 nan 0.000 0.275 261 P C -0.749 176.619 177.300 0.114 0.000 1.227 261 P CA -0.085 63.096 63.100 0.136 0.000 0.781 261 P CB 1.513 33.295 31.700 0.136 0.000 0.906 262 K N 1.879 122.330 120.400 0.084 0.000 2.130 262 K HA 0.514 4.833 4.320 -0.000 0.000 0.268 262 K C -0.921 175.683 176.600 0.007 0.000 0.983 262 K CA -0.407 55.901 56.287 0.035 0.000 0.893 262 K CB 0.924 33.433 32.500 0.015 0.000 1.066 262 K HN 0.519 nan 8.250 nan 0.000 0.450 263 S N 1.947 117.634 115.700 -0.022 0.000 2.556 263 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 263 S C -0.555 174.014 174.600 -0.053 0.000 1.141 263 S CA -0.420 57.762 58.200 -0.031 0.000 0.883 263 S CB 0.851 64.049 63.200 -0.004 0.000 1.103 263 S HN 0.421 nan 8.310 nan 0.000 0.453 264 V N 0.791 120.676 119.914 -0.049 0.000 3.253 264 V HA 0.479 4.599 4.120 -0.000 0.000 0.320 264 V C 0.146 176.217 176.094 -0.039 0.000 1.442 264 V CA -0.058 62.213 62.300 -0.049 0.000 1.097 264 V CB 0.176 31.970 31.823 -0.048 0.000 1.008 264 V HN 0.694 nan 8.190 nan 0.000 0.463 265 T N 2.979 117.515 114.554 -0.030 0.000 2.756 265 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 265 T C -1.835 172.858 174.700 -0.011 0.000 0.985 265 T CA -0.925 61.164 62.100 -0.018 0.000 0.955 265 T CB 1.788 70.650 68.868 -0.011 0.000 0.930 265 T HN 0.109 nan 8.240 nan 0.000 0.451 266 P HA -0.231 nan 4.420 nan 0.000 0.216 266 P C 1.777 179.087 177.300 0.018 0.000 1.157 266 P CA 1.083 64.180 63.100 -0.005 0.000 0.880 266 P CB 0.230 31.926 31.700 -0.006 0.000 0.791 267 E N 0.071 120.283 120.200 0.020 0.000 2.106 267 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 267 E C 1.958 178.589 176.600 0.052 0.000 0.984 267 E CA 1.151 57.572 56.400 0.035 0.000 0.806 267 E CB -0.763 28.952 29.700 0.025 0.000 0.750 267 E HN 0.295 nan 8.360 nan 0.000 0.458 268 R N 0.388 120.914 120.500 0.044 0.000 2.090 268 R HA 0.105 4.445 4.340 -0.000 0.000 0.228 268 R C 2.656 179.017 176.300 0.100 0.000 1.110 268 R CA 1.058 57.194 56.100 0.060 0.000 0.973 268 R CB -0.299 30.023 30.300 0.036 0.000 0.869 268 R HN 0.188 nan 8.270 nan 0.000 0.440 269 I N 0.714 121.331 120.570 0.079 0.000 2.226 269 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 269 I C 2.537 178.814 176.117 0.267 0.000 1.100 269 I CA 1.322 62.685 61.300 0.105 0.000 1.374 269 I CB -0.299 37.676 38.000 -0.041 0.000 1.057 269 I HN 0.196 nan 8.210 nan 0.000 0.413 270 A N -0.004 122.928 122.820 0.186 0.000 1.929 270 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 270 A C 2.309 180.041 177.584 0.247 0.000 1.176 270 A CA 1.582 53.747 52.037 0.213 0.000 0.628 270 A CB -0.538 18.533 19.000 0.119 0.000 0.816 270 A HN 0.475 nan 8.150 nan 0.000 0.444 271 E N 0.207 120.515 120.200 0.179 0.000 2.051 271 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 271 E C 1.342 178.048 176.600 0.176 0.000 0.991 271 E CA 1.374 57.863 56.400 0.148 0.000 0.799 271 E CB -0.174 29.583 29.700 0.095 0.000 0.748 271 E HN 0.522 nan 8.360 nan 0.000 0.449 272 N N -0.126 118.702 118.700 0.215 0.000 2.519 272 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 272 N C 1.198 176.837 175.510 0.215 0.000 1.062 272 N CA 0.622 53.799 53.050 0.213 0.000 0.910 272 N CB -0.272 38.375 38.487 0.266 0.000 0.958 272 N HN 0.246 nan 8.380 nan 0.000 0.445 273 F N 1.251 121.280 119.950 0.132 0.000 2.473 273 F HA 0.153 4.680 4.527 -0.000 0.000 0.294 273 F C 0.683 176.573 175.800 0.149 0.000 1.103 273 F CA 0.372 58.412 58.000 0.066 0.000 1.442 273 F CB 0.261 39.306 39.000 0.075 0.000 1.097 273 F HN -0.217 nan 8.300 nan 0.000 0.547 274 K N 1.376 121.888 120.400 0.187 0.000 2.737 274 K HA 0.141 4.461 4.320 -0.000 0.000 0.251 274 K C 0.422 177.072 176.600 0.084 0.000 1.280 274 K CA 0.174 56.546 56.287 0.141 0.000 1.219 274 K CB -0.008 32.588 32.500 0.161 0.000 1.587 274 K HN 0.239 nan 8.250 nan 0.000 0.279 275 V N -2.928 116.933 119.914 -0.088 0.000 3.330 275 V HA 0.178 4.298 4.120 -0.000 0.000 0.309 275 V C 0.676 176.535 176.094 -0.392 0.000 1.481 275 V CA -0.133 62.090 62.300 -0.129 0.000 1.068 275 V CB -0.593 31.026 31.823 -0.341 0.000 0.935 275 V HN 0.280 nan 8.190 nan 0.000 0.453 276 F N 2.343 122.227 119.950 -0.111 0.000 2.746 276 F HA 0.262 4.789 4.527 -0.000 0.000 0.297 276 F C 1.723 177.493 175.800 -0.051 0.000 1.113 276 F CA 0.495 58.410 58.000 -0.142 0.000 1.367 276 F CB 0.196 39.078 39.000 -0.197 0.000 1.111 276 F HN 0.357 nan 8.300 nan 0.000 0.590 277 D N 0.124 120.650 120.400 0.210 0.000 2.325 277 D HA 0.050 4.690 4.640 -0.000 0.000 0.225 277 D C 0.045 176.506 176.300 0.269 0.000 1.096 277 D CA 0.089 54.209 54.000 0.201 0.000 0.844 277 D CB -0.716 40.190 40.800 0.177 0.000 0.925 277 D HN 0.251 nan 8.370 nan 0.000 0.513 278 F N -1.534 118.403 119.950 -0.022 0.000 2.711 278 F HA 0.733 5.260 4.527 -0.000 0.000 0.313 278 F C -1.393 174.364 175.800 -0.071 0.000 1.141 278 F CA -1.366 56.614 58.000 -0.034 0.000 0.941 278 F CB 1.254 40.229 39.000 -0.043 0.000 1.349 278 F HN -0.258 nan 8.300 nan 0.000 0.464 279 E N 1.653 121.767 120.200 -0.142 0.000 2.272 279 E HA 0.526 4.875 4.350 -0.000 0.000 0.269 279 E C -1.609 174.881 176.600 -0.183 0.000 0.877 279 E CA -0.921 55.320 56.400 -0.265 0.000 0.755 279 E CB 2.827 32.473 29.700 -0.090 0.000 1.192 279 E HN 0.672 nan 8.360 nan 0.000 0.422 280 L N 2.494 123.571 121.223 -0.244 0.000 2.326 280 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 280 L C 0.673 177.553 176.870 0.016 0.000 1.092 280 L CA -0.366 54.410 54.840 -0.106 0.000 0.810 280 L CB 1.194 43.204 42.059 -0.081 0.000 1.153 280 L HN 0.583 nan 8.230 nan 0.000 0.439 281 S N 0.557 116.324 115.700 0.112 0.000 2.608 281 S HA 0.041 4.511 4.470 -0.000 0.000 0.261 281 S C 1.255 175.885 174.600 0.049 0.000 1.314 281 S CA -0.178 58.071 58.200 0.081 0.000 0.992 281 S CB 1.260 64.519 63.200 0.099 0.000 0.935 281 S HN 0.737 nan 8.310 nan 0.000 0.564 282 S N -0.026 115.693 115.700 0.031 0.000 2.399 282 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 282 S C 1.850 176.462 174.600 0.020 0.000 1.022 282 S CA 1.151 59.363 58.200 0.020 0.000 0.983 282 S CB -0.782 62.424 63.200 0.009 0.000 0.803 282 S HN 0.836 nan 8.310 nan 0.000 0.480 283 Q N 1.133 120.947 119.800 0.024 0.000 2.079 283 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 283 Q C 1.348 177.354 176.000 0.011 0.000 0.974 283 Q CA 1.712 57.523 55.803 0.014 0.000 0.840 283 Q CB -0.215 28.534 28.738 0.018 0.000 0.898 283 Q HN 0.506 nan 8.270 nan 0.000 0.430 284 D N 0.024 120.450 120.400 0.043 0.000 2.097 284 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 284 D C 1.950 178.249 176.300 -0.001 0.000 0.989 284 D CA 1.172 55.200 54.000 0.046 0.000 0.827 284 D CB -0.078 40.797 40.800 0.125 0.000 0.966 284 D HN 0.321 nan 8.370 nan 0.000 0.456 285 M N 0.464 120.091 119.600 0.045 0.000 2.086 285 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 285 M C 2.258 178.597 176.300 0.064 0.000 1.067 285 M CA 1.228 56.598 55.300 0.116 0.000 1.116 285 M CB -1.426 31.245 32.600 0.120 0.000 1.348 285 M HN -0.045 nan 8.290 nan 0.000 0.407 286 T N 0.468 115.025 114.554 0.005 0.000 2.788 286 T HA -0.100 4.249 4.350 -0.000 0.000 0.268 286 T C 1.841 176.467 174.700 -0.123 0.000 1.044 286 T CA 1.870 63.951 62.100 -0.032 0.000 1.139 286 T CB -0.325 68.527 68.868 -0.027 0.000 0.867 286 T HN 0.417 nan 8.240 nan 0.000 0.454 287 T N 2.377 116.827 114.554 -0.174 0.000 2.737 287 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 287 T C 1.995 176.252 174.700 -0.739 0.000 1.038 287 T CA 0.807 62.699 62.100 -0.347 0.000 1.144 287 T CB -0.438 68.301 68.868 -0.215 0.000 0.866 287 T HN 0.238 nan 8.240 nan 0.000 0.434 288 L N 0.433 121.330 121.223 -0.544 0.000 2.083 288 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 288 L C 2.411 179.017 176.870 -0.440 0.000 1.083 288 L CA 1.051 55.502 54.840 -0.648 0.000 0.752 288 L CB -0.544 40.985 42.059 -0.884 0.000 0.899 288 L HN 0.250 nan 8.230 nan 0.000 0.433 289 L N -0.581 120.540 121.223 -0.170 0.000 2.201 289 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 289 L C 2.704 179.551 176.870 -0.038 0.000 1.105 289 L CA 1.272 56.138 54.840 0.043 0.000 0.775 289 L CB -0.465 41.652 42.059 0.096 0.000 0.913 289 L HN 0.384 nan 8.230 nan 0.000 0.440 290 S N -1.439 114.143 115.700 -0.198 0.000 2.515 290 S HA -0.132 4.337 4.470 -0.000 0.000 0.231 290 S C 1.559 176.174 174.600 0.025 0.000 0.987 290 S CA 0.367 58.495 58.200 -0.121 0.000 0.936 290 S CB -0.419 62.679 63.200 -0.170 0.000 0.766 290 S HN 0.370 nan 8.310 nan 0.000 0.528 291 Y N 2.150 122.501 120.300 0.085 0.000 2.529 291 Y HA 0.349 4.899 4.550 -0.000 0.000 0.290 291 Y C 0.958 176.992 175.900 0.223 0.000 1.177 291 Y CA -1.564 56.624 58.100 0.147 0.000 1.305 291 Y CB -1.547 37.020 38.460 0.179 0.000 1.047 291 Y HN 0.356 nan 8.280 nan 0.000 0.522 292 N N 1.536 120.420 118.700 0.306 0.000 2.412 292 N HA -0.051 4.689 4.740 -0.000 0.000 0.258 292 N C 0.715 176.346 175.510 0.203 0.000 1.236 292 N CA 0.449 53.659 53.050 0.266 0.000 0.882 292 N CB 0.450 39.038 38.487 0.169 0.000 1.066 292 N HN 0.206 nan 8.380 nan 0.000 0.465 293 R N 1.898 122.527 120.500 0.215 0.000 2.531 293 R HA 0.223 4.563 4.340 -0.000 0.000 0.316 293 R C -0.428 175.979 176.300 0.179 0.000 0.955 293 R CA -0.455 55.724 56.100 0.131 0.000 1.120 293 R CB 0.067 30.375 30.300 0.013 0.000 1.361 293 R HN 0.600 nan 8.270 nan 0.000 0.534 294 N N 0.477 119.301 118.700 0.208 0.000 2.758 294 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 294 N C -1.289 174.365 175.510 0.241 0.000 1.076 294 N CA 0.963 54.115 53.050 0.170 0.000 0.696 294 N CB -1.216 37.341 38.487 0.118 0.000 0.979 294 N HN 0.349 nan 8.380 nan 0.000 0.550 295 W N 1.918 123.298 121.300 0.132 0.000 2.314 295 W HA 0.378 5.038 4.660 -0.000 0.000 0.310 295 W C 0.101 176.752 176.519 0.221 0.000 1.075 295 W CA -0.657 56.788 57.345 0.167 0.000 1.253 295 W CB 0.622 30.195 29.460 0.188 0.000 1.238 295 W HN -0.035 nan 8.180 nan 0.000 0.440 296 R N 4.850 125.151 120.500 -0.332 0.000 2.407 296 R HA 0.370 4.709 4.340 -0.000 0.000 0.303 296 R C 0.378 176.321 176.300 -0.594 0.000 0.981 296 R CA -0.727 55.152 56.100 -0.368 0.000 0.905 296 R CB 2.005 32.150 30.300 -0.258 0.000 1.099 296 R HN 0.474 nan 8.270 nan 0.000 0.459 297 V N 1.426 121.137 119.914 -0.338 0.000 2.500 297 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 297 V C 0.674 176.939 176.094 0.286 0.000 1.039 297 V CA 1.458 63.698 62.300 -0.099 0.000 1.053 297 V CB 0.256 32.143 31.823 0.106 0.000 0.695 297 V HN 0.854 nan 8.190 nan 0.000 0.463 298 A N -0.530 122.476 122.820 0.310 0.000 2.394 298 A HA 0.740 5.059 4.320 -0.000 0.000 0.333 298 A C 0.511 178.333 177.584 0.397 0.000 1.397 298 A CA 0.325 52.616 52.037 0.423 0.000 0.884 298 A CB 0.927 20.318 19.000 0.651 0.000 1.147 298 A HN 0.381 nan 8.150 nan 0.000 0.505 299 A N 2.195 125.161 122.820 0.243 0.000 2.431 299 A HA 0.481 4.800 4.320 -0.000 0.000 0.239 299 A C 0.739 178.565 177.584 0.402 0.000 1.230 299 A CA 0.007 52.260 52.037 0.361 0.000 0.928 299 A CB -0.316 18.801 19.000 0.194 0.000 1.006 299 A HN 1.758 nan 8.150 nan 0.000 0.520 300 L N -0.459 120.837 121.223 0.121 0.000 3.762 300 L HA -0.205 4.135 4.340 -0.000 0.000 0.460 300 L C 0.843 177.736 176.870 0.037 0.000 1.255 300 L CA 0.313 55.109 54.840 -0.073 0.000 0.783 300 L CB -1.537 40.272 42.059 -0.417 0.000 1.600 300 L HN 0.510 nan 8.230 nan 0.000 0.862 301 L N -0.497 120.710 121.223 -0.028 0.000 2.353 301 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 301 L C 2.182 178.980 176.870 -0.121 0.000 1.133 301 L CA 1.481 56.279 54.840 -0.069 0.000 0.798 301 L CB -0.397 41.619 42.059 -0.071 0.000 0.922 301 L HN 0.887 nan 8.230 nan 0.000 0.445 302 S N -2.222 113.406 115.700 -0.119 0.000 2.527 302 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 302 S C 1.339 175.882 174.600 -0.094 0.000 0.985 302 S CA 0.095 58.225 58.200 -0.116 0.000 0.921 302 S CB -0.388 62.724 63.200 -0.147 0.000 0.772 302 S HN 0.441 nan 8.310 nan 0.000 0.529 303 C N 1.728 120.976 119.300 -0.086 0.000 2.760 303 C HA 0.415 4.875 4.460 -0.000 0.000 0.293 303 C C 2.317 177.160 174.990 -0.245 0.000 1.383 303 C CA -0.061 58.931 59.018 -0.044 0.000 1.771 303 C CB -1.590 26.206 27.740 0.093 0.000 2.353 303 C HN 0.703 nan 8.230 nan 0.000 0.578 304 T N 0.590 114.869 114.554 -0.459 0.000 2.869 304 T HA -0.132 4.217 4.350 -0.000 0.000 0.270 304 T C 1.669 176.216 174.700 -0.256 0.000 1.082 304 T CA 2.224 63.897 62.100 -0.713 0.000 1.123 304 T CB -0.064 68.570 68.868 -0.391 0.000 0.856 304 T HN 0.555 nan 8.240 nan 0.000 0.499 305 S N -0.243 115.396 115.700 -0.101 0.000 2.556 305 S HA 0.144 4.613 4.470 -0.000 0.000 0.216 305 S C 0.439 175.071 174.600 0.053 0.000 0.970 305 S CA -0.534 57.663 58.200 -0.005 0.000 0.912 305 S CB -0.117 63.062 63.200 -0.036 0.000 0.790 305 S HN 0.613 nan 8.310 nan 0.000 0.504 306 H N 3.374 122.441 119.070 -0.005 0.000 2.815 306 H HA 0.057 4.613 4.556 -0.000 0.000 0.350 306 H C 1.337 176.703 175.328 0.064 0.000 1.080 306 H CA 0.692 56.760 56.048 0.033 0.000 1.433 306 H CB 0.764 30.563 29.762 0.062 0.000 1.432 306 H HN 0.264 nan 8.280 nan 0.000 0.592 307 K N 2.847 123.276 120.400 0.048 0.000 2.281 307 K HA -0.117 4.202 4.320 -0.000 0.000 0.203 307 K C -0.029 176.693 176.600 0.204 0.000 1.046 307 K CA 1.691 58.037 56.287 0.098 0.000 0.938 307 K CB 0.356 32.842 32.500 -0.023 0.000 0.737 307 K HN 0.409 nan 8.250 nan 0.000 0.458 308 D N 0.026 120.678 120.400 0.420 0.000 2.462 308 D HA 0.002 4.641 4.640 -0.000 0.000 0.221 308 D C -0.700 175.553 176.300 -0.078 0.000 1.173 308 D CA -0.379 53.676 54.000 0.092 0.000 0.831 308 D CB -0.101 40.697 40.800 -0.005 0.000 1.001 308 D HN 0.150 nan 8.370 nan 0.000 0.499 309 Y N 3.705 123.940 120.300 -0.109 0.000 2.721 309 Y HA 0.008 4.558 4.550 -0.000 0.000 0.329 309 Y C -1.238 174.441 175.900 -0.369 0.000 1.211 309 Y CA -1.186 56.744 58.100 -0.283 0.000 1.512 309 Y CB 0.960 39.260 38.460 -0.267 0.000 1.249 309 Y HN -0.044 nan 8.280 nan 0.000 0.549 310 P HA -0.062 nan 4.420 nan 0.000 0.235 310 P C 0.132 176.990 177.300 -0.738 0.000 1.177 310 P CA 0.919 63.496 63.100 -0.873 0.000 0.785 310 P CB 0.167 31.336 31.700 -0.885 0.000 0.885 311 F N -0.983 118.441 119.950 -0.876 0.000 2.713 311 F HA 0.255 4.782 4.527 -0.000 0.000 0.294 311 F C 1.799 177.563 175.800 -0.060 0.000 1.152 311 F CA -0.520 57.242 58.000 -0.396 0.000 1.385 311 F CB -1.353 37.465 39.000 -0.304 0.000 0.981 311 F HN 0.073 nan 8.300 nan 0.000 0.514 312 H N -1.509 117.688 119.070 0.211 0.000 2.486 312 H HA 0.092 4.648 4.556 -0.000 0.000 0.287 312 H C 0.967 176.378 175.328 0.139 0.000 1.010 312 H CA 0.122 56.301 56.048 0.217 0.000 1.324 312 H CB 0.484 30.361 29.762 0.192 0.000 1.446 312 H HN -0.015 nan 8.280 nan 0.000 0.537 313 E N 1.126 121.445 120.200 0.198 0.000 2.392 313 E HA -0.069 4.281 4.350 -0.000 0.000 0.259 313 E C 0.915 177.619 176.600 0.172 0.000 1.108 313 E CA 0.102 56.578 56.400 0.126 0.000 0.916 313 E CB 1.063 30.768 29.700 0.009 0.000 0.989 313 E HN 0.458 nan 8.360 nan 0.000 0.432 314 E N 1.115 121.438 120.200 0.204 0.000 2.110 314 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 314 E C 0.184 177.017 176.600 0.389 0.000 0.988 314 E CA 1.060 57.632 56.400 0.287 0.000 0.804 314 E CB 0.187 30.089 29.700 0.336 0.000 0.745 314 E HN 0.407 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.008 119.950 0.097 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.051 58.000 0.085 0.000 1.383 315 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574