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 3cm6_1_A DATA FIRST_RESID 5 DATA SEQUENCE HCPFDTLLIL DFETTSDAAN QDYPCEVIQF AIVAYDVPND KIREDISFNK DATA SEQUENCE YVKPVLNRTL TKNCVDFTGI PQRSIDTADT FDVVYEQFQQ WLITLGLEEG DATA SEQUENCE KFAFVCDSRQ DLWRIAQYQM KLSNIQMPAF FRQYINLYKI FTNEMDRMGP DATA SEQUENCE KELSATTNIG KMNEYYDLPT IGRAHDAMDD CLNIATILQR MINMGAKVTV DATA SEQUENCE NELLTCCASW RRQPLVYNKE WRSSFMDAGK IFERVLPLVV TTIRAGDFRL DATA SEQUENCE EMYGVCRYCR KGMDVCGTSH QQTPHDLYKN EEDPIHFAKI AGYY 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.354 175.328 0.043 0.000 0.993 5 H CA 0.000 56.067 56.048 0.031 0.000 1.023 5 H CB 0.000 29.788 29.762 0.043 0.000 1.292 6 C N 7.108 126.524 119.300 0.194 0.000 2.663 6 C HA 0.185 4.646 4.460 0.002 0.000 0.398 6 C C -0.975 174.054 174.990 0.065 0.000 1.356 6 C CA -0.659 58.453 59.018 0.156 0.000 1.629 6 C CB -0.117 27.767 27.740 0.239 0.000 2.402 6 C HN 0.385 nan 8.230 nan 0.000 0.598 7 P HA 0.136 nan 4.420 nan 0.000 0.253 7 P C -0.308 176.779 177.300 -0.356 0.000 1.260 7 P CA 0.403 63.341 63.100 -0.269 0.000 0.800 7 P CB -0.172 31.294 31.700 -0.389 0.000 1.162 8 F N 0.449 120.464 119.950 0.109 0.000 2.450 8 F HA 0.268 4.796 4.527 0.002 0.000 0.332 8 F C 1.499 177.344 175.800 0.075 0.000 1.093 8 F CA -0.649 57.409 58.000 0.097 0.000 1.003 8 F CB 1.000 40.069 39.000 0.115 0.000 1.151 8 F HN -0.310 nan 8.300 nan 0.000 0.474 9 D N -0.059 120.482 120.400 0.235 0.000 2.234 9 D HA -0.033 4.608 4.640 0.002 0.000 0.205 9 D C 0.776 177.134 176.300 0.096 0.000 0.962 9 D CA 1.139 55.210 54.000 0.119 0.000 0.855 9 D CB 0.338 41.181 40.800 0.071 0.000 0.951 9 D HN 0.432 nan 8.370 nan 0.000 0.500 10 T N -0.135 114.514 114.554 0.157 0.000 3.032 10 T HA 0.522 4.873 4.350 0.002 0.000 0.312 10 T C -1.547 173.218 174.700 0.108 0.000 1.078 10 T CA -0.718 61.432 62.100 0.083 0.000 1.028 10 T CB 0.751 69.613 68.868 -0.011 0.000 1.091 10 T HN -0.163 nan 8.240 nan 0.000 0.457 11 L N 4.850 126.147 121.223 0.124 0.000 2.329 11 L HA 0.637 4.978 4.340 0.002 0.000 0.279 11 L C -0.627 176.257 176.870 0.023 0.000 1.014 11 L CA -1.082 53.799 54.840 0.069 0.000 0.814 11 L CB 1.859 44.025 42.059 0.178 0.000 1.257 11 L HN 0.505 nan 8.230 nan 0.000 0.424 12 L N 4.491 125.639 121.223 -0.125 0.000 2.294 12 L HA 0.444 4.785 4.340 0.002 0.000 0.283 12 L C -0.665 176.241 176.870 0.061 0.000 1.015 12 L CA -0.629 54.141 54.840 -0.117 0.000 0.831 12 L CB 1.822 43.577 42.059 -0.507 0.000 1.217 12 L HN 0.444 nan 8.230 nan 0.000 0.420 13 I N 4.698 125.349 120.570 0.135 0.000 2.322 13 I HA 0.246 4.417 4.170 0.002 0.000 0.292 13 I C -0.148 176.072 176.117 0.171 0.000 1.060 13 I CA 0.249 61.629 61.300 0.133 0.000 1.309 13 I CB 1.125 39.166 38.000 0.069 0.000 1.415 13 I HN 0.418 nan 8.210 nan 0.000 0.492 14 L N 6.768 128.089 121.223 0.163 0.000 2.346 14 L HA 0.691 5.032 4.340 0.002 0.000 0.276 14 L C -1.229 175.530 176.870 -0.184 0.000 1.006 14 L CA -0.229 54.627 54.840 0.027 0.000 0.817 14 L CB 1.702 43.756 42.059 -0.008 0.000 1.272 14 L HN 0.580 nan 8.230 nan 0.000 0.421 15 D N 2.631 122.872 120.400 -0.266 0.000 2.857 15 D HA 0.498 5.139 4.640 0.002 0.000 0.227 15 D C -1.647 174.453 176.300 -0.333 0.000 1.192 15 D CA -0.204 53.634 54.000 -0.271 0.000 0.857 15 D CB 1.463 42.210 40.800 -0.089 0.000 1.645 15 D HN 0.234 nan 8.370 nan 0.000 0.482 16 F N 1.454 121.355 119.950 -0.083 0.000 2.492 16 F HA 0.497 5.025 4.527 0.001 0.000 0.327 16 F C 0.422 176.216 175.800 -0.010 0.000 1.079 16 F CA -0.732 57.215 58.000 -0.088 0.000 0.967 16 F CB 1.784 40.664 39.000 -0.201 0.000 1.169 16 F HN 0.111 nan 8.300 nan 0.000 0.472 17 E N 0.620 120.973 120.200 0.256 0.000 2.244 17 E HA 0.532 4.883 4.350 0.002 0.000 0.266 17 E C -0.498 176.188 176.600 0.143 0.000 0.914 17 E CA -0.508 56.007 56.400 0.191 0.000 0.794 17 E CB 2.110 31.928 29.700 0.196 0.000 1.210 17 E HN 0.635 nan 8.360 nan 0.000 0.414 18 T N -2.562 112.049 114.554 0.095 0.000 2.906 18 T HA 0.474 4.825 4.350 0.002 0.000 0.295 18 T C 0.144 174.879 174.700 0.057 0.000 1.075 18 T CA -0.861 61.269 62.100 0.050 0.000 1.005 18 T CB 1.168 70.030 68.868 -0.011 0.000 1.136 18 T HN 0.400 nan 8.240 nan 0.000 0.498 19 T N 0.489 115.098 114.554 0.091 0.000 2.937 19 T HA 0.474 4.825 4.350 0.002 0.000 0.316 19 T C 0.425 175.110 174.700 -0.025 0.000 1.079 19 T CA -0.042 62.124 62.100 0.110 0.000 1.131 19 T CB -0.051 68.977 68.868 0.267 0.000 1.000 19 T HN 1.604 nan 8.240 nan 0.000 0.549 20 S N 0.116 115.631 115.700 -0.309 0.000 2.643 20 S HA 0.567 5.038 4.470 0.002 0.000 0.270 20 S C -2.027 172.042 174.600 -0.885 0.000 1.166 20 S CA -0.997 56.724 58.200 -0.798 0.000 0.815 20 S CB 2.114 65.019 63.200 -0.492 0.000 1.139 20 S HN 0.885 nan 8.310 nan 0.000 0.472 21 D N -0.138 119.728 120.400 -0.891 0.000 2.328 21 D HA 0.652 5.293 4.640 0.002 0.000 0.243 21 D C 1.017 177.137 176.300 -0.299 0.000 1.324 21 D CA 0.163 53.902 54.000 -0.435 0.000 0.966 21 D CB 1.121 41.770 40.800 -0.252 0.000 1.324 21 D HN 0.816 nan 8.370 nan 0.000 0.549 22 A N 3.394 126.052 122.820 -0.270 0.000 1.899 22 A HA -0.282 4.039 4.320 0.002 0.000 0.230 22 A C 2.090 179.589 177.584 -0.141 0.000 1.593 22 A CA 2.770 54.669 52.037 -0.229 0.000 0.728 22 A CB -1.015 17.870 19.000 -0.191 0.000 0.848 22 A HN 0.791 nan 8.150 nan 0.000 0.490 23 A N -1.564 121.196 122.820 -0.098 0.000 2.167 23 A HA 0.144 4.465 4.320 0.002 0.000 0.214 23 A C 0.955 178.514 177.584 -0.043 0.000 1.151 23 A CA 1.041 53.042 52.037 -0.060 0.000 0.735 23 A CB -0.426 18.545 19.000 -0.048 0.000 0.802 23 A HN 0.591 nan 8.150 nan 0.000 0.467 24 N N -0.543 118.137 118.700 -0.034 0.000 2.446 24 N HA 0.366 5.107 4.740 0.002 0.000 0.265 24 N C 0.088 175.643 175.510 0.075 0.000 0.975 24 N CA -0.312 52.747 53.050 0.014 0.000 0.928 24 N CB 1.519 40.047 38.487 0.068 0.000 1.160 24 N HN 0.061 nan 8.380 nan 0.000 0.495 25 Q N 1.331 121.182 119.800 0.086 0.000 2.402 25 Q HA 0.127 4.468 4.340 0.002 0.000 0.206 25 Q C -0.469 175.752 176.000 0.368 0.000 0.919 25 Q CA 0.492 56.425 55.803 0.217 0.000 0.923 25 Q CB 0.178 29.067 28.738 0.252 0.000 1.048 25 Q HN 0.590 nan 8.270 nan 0.000 0.515 26 D N 0.505 121.052 120.400 0.246 0.000 2.688 26 D HA -0.018 4.623 4.640 0.002 0.000 0.228 26 D C -1.535 175.064 176.300 0.498 0.000 1.116 26 D CA -0.002 54.261 54.000 0.437 0.000 1.023 26 D CB -0.632 40.258 40.800 0.150 0.000 1.100 26 D HN 0.140 nan 8.370 nan 0.000 0.487 27 Y N 1.578 122.072 120.300 0.323 0.000 2.391 27 Y HA 0.397 4.948 4.550 0.002 0.000 0.341 27 Y C -2.191 173.801 175.900 0.153 0.000 0.965 27 Y CA -2.394 55.848 58.100 0.236 0.000 1.067 27 Y CB 2.293 40.827 38.460 0.123 0.000 1.199 27 Y HN 0.078 nan 8.280 nan 0.000 0.450 28 P HA 0.142 nan 4.420 nan 0.000 0.225 28 P C -0.478 176.920 177.300 0.163 0.000 1.813 28 P CA -0.032 63.102 63.100 0.057 0.000 1.013 28 P CB -0.751 30.969 31.700 0.033 0.000 1.961 29 C N 1.644 121.072 119.300 0.214 0.000 2.334 29 C HA -0.031 4.430 4.460 0.002 0.000 0.395 29 C C 1.134 176.215 174.990 0.151 0.000 1.507 29 C CA 0.434 59.582 59.018 0.216 0.000 1.494 29 C CB -1.341 26.403 27.740 0.007 0.000 2.509 29 C HN 0.471 nan 8.230 nan 0.000 0.599 30 E N 1.293 121.558 120.200 0.108 0.000 2.238 30 E HA 0.407 4.758 4.350 0.002 0.000 0.267 30 E C -0.849 175.730 176.600 -0.034 0.000 0.887 30 E CA -0.682 55.720 56.400 0.003 0.000 0.769 30 E CB 1.806 31.531 29.700 0.042 0.000 1.187 30 E HN 0.465 nan 8.360 nan 0.000 0.416 31 V N 4.532 124.354 119.914 -0.153 0.000 2.585 31 V HA -0.011 4.110 4.120 0.002 0.000 0.296 31 V C 1.097 177.260 176.094 0.114 0.000 1.035 31 V CA 0.804 63.048 62.300 -0.094 0.000 1.084 31 V CB 0.191 31.869 31.823 -0.241 0.000 0.953 31 V HN 0.642 nan 8.190 nan 0.000 0.483 32 I N 1.174 121.847 120.570 0.171 0.000 4.403 32 I HA 0.456 4.627 4.170 0.002 0.000 0.331 32 I C 0.483 176.801 176.117 0.334 0.000 1.327 32 I CA 0.189 61.631 61.300 0.237 0.000 1.175 32 I CB 0.483 38.597 38.000 0.190 0.000 1.165 32 I HN 0.598 nan 8.210 nan 0.000 0.413 33 Q N 1.497 121.488 119.800 0.319 0.000 2.320 33 Q HA 0.433 4.774 4.340 0.002 0.000 0.272 33 Q C -2.244 173.998 176.000 0.403 0.000 1.023 33 Q CA -0.631 55.345 55.803 0.287 0.000 0.855 33 Q CB 3.163 32.019 28.738 0.196 0.000 1.367 33 Q HN 0.358 nan 8.270 nan 0.000 0.406 34 F N 2.713 122.779 119.950 0.194 0.000 2.553 34 F HA 0.799 5.327 4.527 0.002 0.000 0.335 34 F C -1.367 174.506 175.800 0.122 0.000 1.148 34 F CA -0.639 57.553 58.000 0.320 0.000 0.963 34 F CB 1.199 40.502 39.000 0.505 0.000 1.217 34 F HN 0.654 nan 8.300 nan 0.000 0.441 35 A N 7.448 130.519 122.820 0.418 0.000 2.371 35 A HA 0.876 5.197 4.320 0.002 0.000 0.311 35 A C -1.445 176.253 177.584 0.190 0.000 1.068 35 A CA -0.649 51.500 52.037 0.187 0.000 0.744 35 A CB 1.514 20.536 19.000 0.036 0.000 1.239 35 A HN 0.737 nan 8.150 nan 0.000 0.435 36 I N 1.629 122.292 120.570 0.156 0.000 2.619 36 I HA 0.526 4.697 4.170 0.002 0.000 0.292 36 I C -0.970 175.241 176.117 0.156 0.000 1.100 36 I CA -1.017 60.401 61.300 0.196 0.000 1.043 36 I CB 2.246 40.433 38.000 0.311 0.000 1.239 36 I HN 0.451 nan 8.210 nan 0.000 0.420 37 V N 5.429 125.450 119.914 0.177 0.000 2.588 37 V HA 0.834 4.955 4.120 0.002 0.000 0.304 37 V C -0.094 176.118 176.094 0.196 0.000 1.042 37 V CA -0.255 62.148 62.300 0.173 0.000 0.877 37 V CB 1.699 33.586 31.823 0.106 0.000 0.996 37 V HN 0.856 nan 8.190 nan 0.000 0.425 38 A N 5.889 128.836 122.820 0.211 0.000 2.371 38 A HA 0.652 4.973 4.320 0.002 0.000 0.257 38 A C -1.075 176.617 177.584 0.180 0.000 1.089 38 A CA -0.162 51.967 52.037 0.154 0.000 0.794 38 A CB 0.366 19.422 19.000 0.094 0.000 1.029 38 A HN 1.452 nan 8.150 nan 0.000 0.488 39 Y N 1.567 121.877 120.300 0.016 0.000 2.346 39 Y HA 0.363 4.914 4.550 0.002 0.000 0.332 39 Y C -0.689 175.220 175.900 0.015 0.000 0.985 39 Y CA -1.170 56.941 58.100 0.018 0.000 1.112 39 Y CB 1.534 40.006 38.460 0.021 0.000 1.170 39 Y HN 0.710 nan 8.280 nan 0.000 0.447 40 D N 5.415 125.492 120.400 -0.537 0.000 2.325 40 D HA 0.136 4.777 4.640 0.002 0.000 0.251 40 D C 0.580 176.441 176.300 -0.732 0.000 1.196 40 D CA 0.332 54.059 54.000 -0.455 0.000 0.866 40 D CB 1.764 42.395 40.800 -0.281 0.000 1.101 40 D HN 0.556 nan 8.370 nan 0.000 0.476 41 V N 6.111 125.798 119.914 -0.378 0.000 2.273 41 V HA -0.096 4.025 4.120 0.002 0.000 0.242 41 V C -0.710 175.314 176.094 -0.117 0.000 1.035 41 V CA 1.085 63.261 62.300 -0.208 0.000 1.013 41 V CB -1.251 30.625 31.823 0.088 0.000 0.652 41 V HN 0.541 nan 8.190 nan 0.000 0.452 42 P HA -0.115 nan 4.420 nan 0.000 0.217 42 P C 1.026 178.291 177.300 -0.058 0.000 1.148 42 P CA 1.352 64.427 63.100 -0.041 0.000 0.828 42 P CB -0.075 31.606 31.700 -0.032 0.000 0.783 43 N N -1.476 117.159 118.700 -0.108 0.000 2.236 43 N HA -0.022 4.719 4.740 0.002 0.000 0.196 43 N C -0.122 175.330 175.510 -0.098 0.000 1.114 43 N CA 0.270 53.266 53.050 -0.091 0.000 0.859 43 N CB -0.458 37.975 38.487 -0.090 0.000 0.982 43 N HN 0.034 nan 8.380 nan 0.000 0.493 44 D N 1.349 121.657 120.400 -0.154 0.000 2.735 44 D HA -0.197 4.444 4.640 0.002 0.000 0.235 44 D C -0.680 175.586 176.300 -0.058 0.000 1.175 44 D CA 0.883 54.833 54.000 -0.084 0.000 0.683 44 D CB -0.703 40.143 40.800 0.077 0.000 1.008 44 D HN 0.005 nan 8.370 nan 0.000 0.416 45 K N 2.135 122.377 120.400 -0.262 0.000 2.545 45 K HA 0.348 4.669 4.320 0.002 0.000 0.252 45 K C -0.086 176.509 176.600 -0.009 0.000 0.948 45 K CA -0.839 55.400 56.287 -0.080 0.000 0.827 45 K CB 0.715 33.161 32.500 -0.089 0.000 1.128 45 K HN 0.255 nan 8.250 nan 0.000 0.429 46 I N 3.754 124.438 120.570 0.190 0.000 2.505 46 I HA 0.080 4.251 4.170 0.002 0.000 0.287 46 I C 0.710 176.895 176.117 0.113 0.000 1.104 46 I CA -0.055 61.386 61.300 0.236 0.000 1.387 46 I CB 0.379 38.488 38.000 0.182 0.000 1.404 46 I HN 0.193 nan 8.210 nan 0.000 0.528 47 R N 5.795 126.357 120.500 0.104 0.000 2.937 47 R HA 0.159 4.500 4.340 0.002 0.000 0.264 47 R C 0.839 177.188 176.300 0.080 0.000 1.334 47 R CA -0.130 56.010 56.100 0.065 0.000 1.516 47 R CB 0.063 30.385 30.300 0.038 0.000 1.187 47 R HN 0.536 nan 8.270 nan 0.000 0.609 48 E N 0.542 120.781 120.200 0.066 0.000 2.333 48 E HA -0.188 4.163 4.350 0.002 0.000 0.198 48 E C 0.374 177.010 176.600 0.061 0.000 1.007 48 E CA 1.213 57.649 56.400 0.060 0.000 0.845 48 E CB 0.272 29.996 29.700 0.040 0.000 0.766 48 E HN 0.632 nan 8.360 nan 0.000 0.507 49 D N 0.323 120.759 120.400 0.060 0.000 2.349 49 D HA -0.038 4.603 4.640 0.002 0.000 0.215 49 D C 0.631 176.992 176.300 0.101 0.000 1.016 49 D CA 0.208 54.245 54.000 0.062 0.000 0.870 49 D CB 0.000 40.825 40.800 0.041 0.000 0.917 49 D HN 0.144 nan 8.370 nan 0.000 0.524 50 I N 1.549 122.200 120.570 0.134 0.000 2.412 50 I HA 0.237 4.408 4.170 0.002 0.000 0.279 50 I C -0.413 175.927 176.117 0.371 0.000 1.063 50 I CA -0.346 61.093 61.300 0.232 0.000 1.193 50 I CB 0.705 38.782 38.000 0.128 0.000 1.370 50 I HN -0.041 nan 8.210 nan 0.000 0.479 51 S N 4.664 120.600 115.700 0.393 0.000 2.596 51 S HA 0.664 5.135 4.470 0.002 0.000 0.270 51 S C -1.140 173.322 174.600 -0.229 0.000 1.155 51 S CA -0.818 57.487 58.200 0.175 0.000 0.827 51 S CB 2.545 65.781 63.200 0.060 0.000 1.130 51 S HN 0.293 nan 8.310 nan 0.000 0.467 52 F N 1.770 121.314 119.950 -0.677 0.000 2.536 52 F HA 0.724 5.252 4.527 0.001 0.000 0.322 52 F C -1.022 174.505 175.800 -0.456 0.000 1.144 52 F CA -0.376 57.092 58.000 -0.886 0.000 0.924 52 F CB 1.754 39.917 39.000 -1.394 0.000 1.181 52 F HN 0.761 nan 8.300 nan 0.000 0.438 53 N N 5.314 123.549 118.700 -0.775 0.000 2.558 53 N HA 0.369 5.110 4.740 0.002 0.000 0.285 53 N C -1.860 173.235 175.510 -0.692 0.000 1.112 53 N CA -0.489 52.230 53.050 -0.552 0.000 0.857 53 N CB 1.290 39.567 38.487 -0.350 0.000 1.376 53 N HN 0.655 nan 8.380 nan 0.000 0.526 54 K N 1.896 121.927 120.400 -0.615 0.000 2.469 54 K HA 0.412 4.733 4.320 0.002 0.000 0.254 54 K C -1.091 175.359 176.600 -0.250 0.000 0.939 54 K CA -0.607 55.403 56.287 -0.461 0.000 0.812 54 K CB 1.762 33.969 32.500 -0.488 0.000 1.301 54 K HN 0.255 nan 8.250 nan 0.000 0.433 55 Y N 0.365 120.663 120.300 -0.003 0.000 2.300 55 Y HA 0.366 4.916 4.550 0.001 0.000 0.328 55 Y C 0.211 176.180 175.900 0.115 0.000 1.270 55 Y CA -0.535 57.606 58.100 0.068 0.000 1.352 55 Y CB 1.066 39.551 38.460 0.041 0.000 1.286 55 Y HN 0.096 nan 8.280 nan 0.000 0.536 56 V N 2.534 122.658 119.914 0.350 0.000 2.709 56 V HA 0.316 4.437 4.120 0.002 0.000 0.308 56 V C -0.500 175.726 176.094 0.220 0.000 1.062 56 V CA -1.702 60.771 62.300 0.288 0.000 0.901 56 V CB 1.928 33.975 31.823 0.372 0.000 1.003 56 V HN 0.565 nan 8.190 nan 0.000 0.425 57 K N 4.807 125.313 120.400 0.177 0.000 2.248 57 K HA 0.452 4.773 4.320 0.002 0.000 0.281 57 K C -2.550 174.125 176.600 0.126 0.000 1.054 57 K CA -1.647 54.716 56.287 0.127 0.000 0.903 57 K CB 1.657 34.217 32.500 0.100 0.000 1.077 57 K HN 0.373 nan 8.250 nan 0.000 0.474 58 P HA -0.030 nan 4.420 nan 0.000 0.274 58 P C 0.273 177.612 177.300 0.065 0.000 1.256 58 P CA -0.421 62.730 63.100 0.085 0.000 0.795 58 P CB 0.792 32.542 31.700 0.083 0.000 1.038 59 V N -0.870 119.072 119.914 0.046 0.000 3.484 59 V HA 0.096 4.217 4.120 0.002 0.000 0.252 59 V C 1.482 177.587 176.094 0.018 0.000 1.282 59 V CA 0.538 62.857 62.300 0.031 0.000 1.104 59 V CB -0.912 30.926 31.823 0.025 0.000 0.868 59 V HN 0.286 nan 8.190 nan 0.000 0.457 60 L N 1.052 122.282 121.223 0.012 0.000 2.049 60 L HA 0.227 4.568 4.340 0.002 0.000 0.203 60 L C 0.578 177.459 176.870 0.017 0.000 1.074 60 L CA 1.452 56.295 54.840 0.005 0.000 0.749 60 L CB -0.483 41.567 42.059 -0.014 0.000 0.907 60 L HN 0.390 nan 8.230 nan 0.000 0.439 61 N N -0.214 118.506 118.700 0.035 0.000 2.776 61 N HA 0.230 4.971 4.740 0.002 0.000 0.245 61 N C 0.446 176.000 175.510 0.074 0.000 1.121 61 N CA -0.221 52.866 53.050 0.062 0.000 0.852 61 N CB 1.057 39.605 38.487 0.102 0.000 1.142 61 N HN 0.004 nan 8.380 nan 0.000 0.514 62 R N -0.166 120.367 120.500 0.054 0.000 2.193 62 R HA 0.047 4.388 4.340 0.002 0.000 0.213 62 R C -0.046 176.282 176.300 0.047 0.000 1.055 62 R CA 0.796 56.926 56.100 0.049 0.000 0.995 62 R CB 0.137 30.459 30.300 0.037 0.000 0.893 62 R HN 0.301 nan 8.270 nan 0.000 0.459 63 T N 2.057 116.641 114.554 0.050 0.000 2.770 63 T HA 0.313 4.664 4.350 0.002 0.000 0.297 63 T C 0.061 174.795 174.700 0.056 0.000 0.997 63 T CA -0.497 61.629 62.100 0.043 0.000 0.949 63 T CB 1.260 70.149 68.868 0.034 0.000 0.941 63 T HN 0.031 nan 8.240 nan 0.000 0.457 64 L N 4.267 125.518 121.223 0.047 0.000 2.513 64 L HA 0.140 4.481 4.340 0.002 0.000 0.272 64 L C 1.667 178.559 176.870 0.036 0.000 1.187 64 L CA -0.446 54.423 54.840 0.049 0.000 0.895 64 L CB -0.094 41.985 42.059 0.035 0.000 1.147 64 L HN 0.742 nan 8.230 nan 0.000 0.483 65 T N -0.272 114.302 114.554 0.035 0.000 2.855 65 T HA -0.025 4.326 4.350 0.002 0.000 0.322 65 T C 1.077 175.780 174.700 0.004 0.000 1.088 65 T CA -0.379 61.730 62.100 0.014 0.000 1.104 65 T CB 1.051 69.913 68.868 -0.010 0.000 0.996 65 T HN 0.693 nan 8.240 nan 0.000 0.549 66 K N 1.397 121.798 120.400 0.002 0.000 2.063 66 K HA -0.199 4.122 4.320 0.002 0.000 0.208 66 K C 2.243 178.845 176.600 0.004 0.000 1.048 66 K CA 1.909 58.198 56.287 0.004 0.000 0.928 66 K CB -0.350 32.151 32.500 0.002 0.000 0.713 66 K HN 0.873 nan 8.250 nan 0.000 0.442 67 N N 0.366 119.058 118.700 -0.013 0.000 2.309 67 N HA -0.170 4.571 4.740 0.002 0.000 0.182 67 N C 2.153 177.661 175.510 -0.003 0.000 1.018 67 N CA 1.187 54.227 53.050 -0.017 0.000 0.876 67 N CB -0.730 37.726 38.487 -0.052 0.000 0.972 67 N HN 0.233 nan 8.380 nan 0.000 0.434 68 C N 0.870 120.154 119.300 -0.026 0.000 2.440 68 C HA 0.039 4.500 4.460 0.002 0.000 0.278 68 C C 2.809 177.845 174.990 0.076 0.000 1.295 68 C CA 0.285 59.307 59.018 0.006 0.000 1.738 68 C CB -1.162 26.561 27.740 -0.029 0.000 1.987 68 C HN 0.327 nan 8.230 nan 0.000 0.492 69 V N 1.301 121.243 119.914 0.048 0.000 2.358 69 V HA -0.135 3.986 4.120 0.002 0.000 0.246 69 V C 2.323 178.450 176.094 0.054 0.000 1.047 69 V CA 2.441 64.768 62.300 0.044 0.000 1.035 69 V CB -0.723 31.113 31.823 0.021 0.000 0.658 69 V HN 0.498 nan 8.190 nan 0.000 0.452 70 D N -0.279 120.155 120.400 0.057 0.000 2.092 70 D HA -0.203 4.438 4.640 0.002 0.000 0.193 70 D C 1.900 178.250 176.300 0.083 0.000 0.994 70 D CA 1.571 55.606 54.000 0.058 0.000 0.828 70 D CB -0.408 40.423 40.800 0.052 0.000 0.963 70 D HN 0.433 nan 8.370 nan 0.000 0.450 71 F N 1.339 121.257 119.950 -0.054 0.000 2.102 71 F HA -0.216 4.312 4.527 0.002 0.000 0.298 71 F C 2.470 178.242 175.800 -0.047 0.000 1.105 71 F CA 2.323 60.267 58.000 -0.093 0.000 1.239 71 F CB -0.371 38.523 39.000 -0.177 0.000 0.991 71 F HN 0.015 nan 8.300 nan 0.000 0.474 72 T N -3.146 111.464 114.554 0.095 0.000 3.067 72 T HA 0.284 4.635 4.350 0.002 0.000 0.257 72 T C 1.842 176.567 174.700 0.041 0.000 1.105 72 T CA 0.680 62.815 62.100 0.059 0.000 1.104 72 T CB -0.215 68.755 68.868 0.169 0.000 0.925 72 T HN 0.675 nan 8.240 nan 0.000 0.498 73 G N 1.643 110.464 108.800 0.034 0.000 2.212 73 G HA2 -0.245 3.716 3.960 0.002 0.000 0.266 73 G HA3 -0.245 3.716 3.960 0.002 0.000 0.266 73 G C 0.106 175.031 174.900 0.041 0.000 0.978 73 G CA 0.248 45.366 45.100 0.030 0.000 0.632 73 G HN 0.685 nan 8.290 nan 0.000 0.537 74 I N 3.621 124.227 120.570 0.059 0.000 2.452 74 I HA 0.272 4.443 4.170 0.002 0.000 0.287 74 I C -1.207 174.890 176.117 -0.035 0.000 1.079 74 I CA -1.819 59.497 61.300 0.027 0.000 1.387 74 I CB 0.882 38.928 38.000 0.076 0.000 1.404 74 I HN -0.004 nan 8.210 nan 0.000 0.522 75 P HA 0.114 nan 4.420 nan 0.000 0.278 75 P C -0.069 177.170 177.300 -0.102 0.000 1.258 75 P CA -0.469 62.587 63.100 -0.074 0.000 0.811 75 P CB 1.113 32.772 31.700 -0.069 0.000 1.063 76 Q N 1.637 121.400 119.800 -0.062 0.000 2.124 76 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 76 Q C 2.333 178.290 176.000 -0.073 0.000 0.977 76 Q CA 1.962 57.733 55.803 -0.052 0.000 0.850 76 Q CB -0.594 28.130 28.738 -0.024 0.000 0.901 76 Q HN 0.462 nan 8.270 nan 0.000 0.429 77 R N -0.888 119.566 120.500 -0.077 0.000 2.105 77 R HA -0.069 4.272 4.340 0.002 0.000 0.239 77 R C 1.930 178.157 176.300 -0.120 0.000 1.135 77 R CA 1.803 57.858 56.100 -0.075 0.000 0.967 77 R CB -0.673 29.593 30.300 -0.056 0.000 0.861 77 R HN 0.100 nan 8.270 nan 0.000 0.442 78 S N 1.168 116.732 115.700 -0.227 0.000 2.423 78 S HA -0.078 4.393 4.470 0.002 0.000 0.231 78 S C 1.884 176.284 174.600 -0.334 0.000 1.014 78 S CA 1.351 59.303 58.200 -0.412 0.000 0.965 78 S CB -0.243 62.384 63.200 -0.954 0.000 0.785 78 S HN 0.593 nan 8.310 nan 0.000 0.495 79 I N 0.122 120.566 120.570 -0.210 0.000 2.703 79 I HA 0.093 4.264 4.170 0.002 0.000 0.259 79 I C 1.193 177.302 176.117 -0.013 0.000 1.151 79 I CA 1.238 62.498 61.300 -0.067 0.000 1.470 79 I CB -0.338 37.651 38.000 -0.018 0.000 1.112 79 I HN -0.154 nan 8.210 nan 0.000 0.437 80 D N 1.249 121.633 120.400 -0.027 0.000 2.219 80 D HA -0.122 4.519 4.640 0.002 0.000 0.205 80 D C 2.021 178.325 176.300 0.006 0.000 0.970 80 D CA 1.948 55.946 54.000 -0.004 0.000 0.851 80 D CB -0.250 40.544 40.800 -0.009 0.000 0.943 80 D HN 0.635 nan 8.370 nan 0.000 0.488 81 T N -2.478 112.075 114.554 -0.001 0.000 3.163 81 T HA 0.552 4.903 4.350 0.002 0.000 0.252 81 T C 0.537 175.262 174.700 0.041 0.000 1.056 81 T CA -0.397 61.712 62.100 0.016 0.000 0.947 81 T CB 0.199 69.071 68.868 0.007 0.000 1.016 81 T HN 0.024 nan 8.240 nan 0.000 0.554 82 A N 0.851 123.706 122.820 0.058 0.000 2.281 82 A HA 0.654 4.975 4.320 0.002 0.000 0.329 82 A C -0.217 177.420 177.584 0.088 0.000 1.122 82 A CA -0.857 51.237 52.037 0.095 0.000 0.850 82 A CB 0.684 19.771 19.000 0.146 0.000 1.207 82 A HN 0.403 nan 8.150 nan 0.000 0.495 83 D N 0.501 120.959 120.400 0.097 0.000 2.383 83 D HA 0.404 5.045 4.640 0.002 0.000 0.248 83 D C 0.636 177.013 176.300 0.127 0.000 1.170 83 D CA 0.398 54.455 54.000 0.095 0.000 0.977 83 D CB 0.966 41.816 40.800 0.083 0.000 1.120 83 D HN 0.675 nan 8.370 nan 0.000 0.481 84 T N -2.012 112.617 114.554 0.124 0.000 2.849 84 T HA 0.087 4.438 4.350 0.002 0.000 0.284 84 T C 1.296 176.122 174.700 0.210 0.000 1.004 84 T CA -0.666 61.531 62.100 0.161 0.000 1.021 84 T CB 0.485 69.433 68.868 0.133 0.000 1.013 84 T HN 0.264 nan 8.240 nan 0.000 0.527 85 F N 2.208 122.234 119.950 0.126 0.000 2.087 85 F HA -0.225 4.303 4.527 0.002 0.000 0.299 85 F C 2.270 178.207 175.800 0.228 0.000 1.100 85 F CA 2.694 60.797 58.000 0.172 0.000 1.226 85 F CB -0.514 38.534 39.000 0.080 0.000 0.983 85 F HN 0.837 nan 8.300 nan 0.000 0.479 86 D N -0.289 120.233 120.400 0.203 0.000 2.190 86 D HA -0.178 4.463 4.640 0.002 0.000 0.200 86 D C 2.100 178.465 176.300 0.109 0.000 0.992 86 D CA 1.814 55.906 54.000 0.153 0.000 0.854 86 D CB -1.148 39.744 40.800 0.153 0.000 0.936 86 D HN 0.323 nan 8.370 nan 0.000 0.462 87 V N 0.536 120.504 119.914 0.090 0.000 2.331 87 V HA -0.150 3.971 4.120 0.002 0.000 0.242 87 V C 2.941 179.080 176.094 0.075 0.000 1.034 87 V CA 0.975 63.323 62.300 0.080 0.000 1.027 87 V CB -0.294 31.575 31.823 0.078 0.000 0.667 87 V HN 0.088 nan 8.190 nan 0.000 0.457 88 V N -0.497 119.460 119.914 0.072 0.000 2.380 88 V HA -0.332 3.789 4.120 0.002 0.000 0.251 88 V C 2.247 178.399 176.094 0.096 0.000 1.063 88 V CA 2.602 64.966 62.300 0.106 0.000 1.055 88 V CB -0.811 31.107 31.823 0.158 0.000 0.657 88 V HN 0.680 nan 8.190 nan 0.000 0.455 89 Y N 1.385 121.562 120.300 -0.206 0.000 2.242 89 Y HA -0.193 4.358 4.550 0.002 0.000 0.291 89 Y C 2.533 178.494 175.900 0.101 0.000 1.137 89 Y CA 2.044 60.085 58.100 -0.099 0.000 1.181 89 Y CB -0.165 38.092 38.460 -0.337 0.000 0.989 89 Y HN 0.382 nan 8.280 nan 0.000 0.527 90 E N 0.236 120.447 120.200 0.018 0.000 2.150 90 E HA -0.205 4.146 4.350 0.002 0.000 0.193 90 E C 2.006 178.574 176.600 -0.052 0.000 0.985 90 E CA 1.659 58.035 56.400 -0.041 0.000 0.814 90 E CB -0.279 29.445 29.700 0.041 0.000 0.752 90 E HN 0.634 nan 8.360 nan 0.000 0.466 91 Q N -0.808 119.009 119.800 0.029 0.000 2.020 91 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 91 Q C 1.998 178.027 176.000 0.048 0.000 0.982 91 Q CA 1.716 57.580 55.803 0.101 0.000 0.838 91 Q CB -0.434 28.427 28.738 0.205 0.000 0.899 91 Q HN 0.429 nan 8.270 nan 0.000 0.423 92 F N 1.735 121.487 119.950 -0.330 0.000 2.087 92 F HA -0.317 4.211 4.527 0.002 0.000 0.299 92 F C 2.079 177.655 175.800 -0.374 0.000 1.100 92 F CA 1.969 59.462 58.000 -0.845 0.000 1.226 92 F CB -0.359 38.013 39.000 -1.046 0.000 0.983 92 F HN 0.076 nan 8.300 nan 0.000 0.479 93 Q N -0.521 118.873 119.800 -0.677 0.000 2.096 93 Q HA -0.282 4.059 4.340 0.002 0.000 0.204 93 Q C 2.282 178.060 176.000 -0.370 0.000 0.982 93 Q CA 1.909 57.344 55.803 -0.614 0.000 0.850 93 Q CB -0.347 28.151 28.738 -0.401 0.000 0.901 93 Q HN 0.448 nan 8.270 nan 0.000 0.422 94 Q N -0.291 119.385 119.800 -0.207 0.000 2.079 94 Q HA -0.175 4.166 4.340 0.002 0.000 0.200 94 Q C 1.390 177.342 176.000 -0.080 0.000 0.974 94 Q CA 1.451 57.191 55.803 -0.104 0.000 0.840 94 Q CB -0.460 28.265 28.738 -0.022 0.000 0.898 94 Q HN 0.493 nan 8.270 nan 0.000 0.430 95 W N 0.183 121.332 121.300 -0.251 0.000 2.338 95 W HA -0.181 4.479 4.660 0.001 0.000 0.304 95 W C 1.458 177.789 176.519 -0.314 0.000 1.212 95 W CA 1.404 58.620 57.345 -0.215 0.000 1.264 95 W CB -0.392 28.978 29.460 -0.149 0.000 1.142 95 W HN 0.172 nan 8.180 nan 0.000 0.512 96 L N 0.636 121.569 121.223 -0.484 0.000 1.990 96 L HA -0.281 4.060 4.340 0.002 0.000 0.213 96 L C 2.598 179.118 176.870 -0.584 0.000 1.072 96 L CA 2.180 56.593 54.840 -0.711 0.000 0.755 96 L CB -1.260 40.362 42.059 -0.727 0.000 0.889 96 L HN 0.203 nan 8.230 nan 0.000 0.432 97 I N -2.829 117.508 120.570 -0.389 0.000 2.286 97 I HA -0.228 3.943 4.170 0.002 0.000 0.248 97 I C 2.248 178.197 176.117 -0.281 0.000 1.115 97 I CA 1.807 62.941 61.300 -0.276 0.000 1.392 97 I CB -1.171 36.727 38.000 -0.171 0.000 1.065 97 I HN 0.015 nan 8.210 nan 0.000 0.418 98 T N 1.387 115.755 114.554 -0.311 0.000 2.737 98 T HA -0.117 4.234 4.350 0.002 0.000 0.269 98 T C 1.646 176.131 174.700 -0.359 0.000 1.040 98 T CA 1.996 63.920 62.100 -0.293 0.000 1.142 98 T CB -0.372 68.328 68.868 -0.281 0.000 0.861 98 T HN 0.255 nan 8.240 nan 0.000 0.456 99 L N 0.324 121.229 121.223 -0.531 0.000 2.376 99 L HA 0.267 4.608 4.340 0.002 0.000 0.219 99 L C 1.830 178.486 176.870 -0.355 0.000 1.133 99 L CA 0.817 55.349 54.840 -0.513 0.000 0.816 99 L CB -1.188 40.424 42.059 -0.744 0.000 0.933 99 L HN 0.457 nan 8.230 nan 0.000 0.449 100 G N 0.387 109.003 108.800 -0.307 0.000 2.350 100 G HA2 -0.276 3.685 3.960 0.002 0.000 0.298 100 G HA3 -0.276 3.685 3.960 0.002 0.000 0.298 100 G C 0.083 174.868 174.900 -0.192 0.000 1.037 100 G CA 0.146 45.121 45.100 -0.208 0.000 1.074 100 G HN 0.273 nan 8.290 nan 0.000 0.511 101 L N -0.596 120.476 121.223 -0.250 0.000 2.357 101 L HA 0.520 4.861 4.340 0.002 0.000 0.273 101 L C 0.836 177.707 176.870 0.002 0.000 1.080 101 L CA -0.802 53.928 54.840 -0.183 0.000 0.803 101 L CB 1.459 43.228 42.059 -0.483 0.000 1.174 101 L HN 0.333 nan 8.230 nan 0.000 0.443 102 E N 2.286 122.538 120.200 0.087 0.000 2.259 102 E HA 0.036 4.387 4.350 0.002 0.000 0.281 102 E C -0.308 176.371 176.600 0.131 0.000 1.037 102 E CA -0.424 56.028 56.400 0.087 0.000 0.854 102 E CB 0.809 30.535 29.700 0.045 0.000 1.051 102 E HN 0.432 nan 8.360 nan 0.000 0.409 103 E N 2.615 122.852 120.200 0.061 0.000 2.608 103 E HA -0.119 4.232 4.350 0.002 0.000 0.259 103 E C 0.618 177.007 176.600 -0.352 0.000 0.951 103 E CA 1.124 57.468 56.400 -0.094 0.000 0.945 103 E CB 0.140 29.815 29.700 -0.041 0.000 0.916 103 E HN 0.898 nan 8.360 nan 0.000 0.477 104 G N 4.449 112.744 108.800 -0.841 0.000 2.168 104 G HA2 -0.291 3.670 3.960 0.002 0.000 0.263 104 G HA3 -0.291 3.670 3.960 0.002 0.000 0.263 104 G C 0.640 175.460 174.900 -0.133 0.000 0.977 104 G CA 0.586 45.261 45.100 -0.709 0.000 0.659 104 G HN 0.554 nan 8.290 nan 0.000 0.533 105 K N -0.512 119.856 120.400 -0.054 0.000 2.399 105 K HA 0.349 4.670 4.320 0.002 0.000 0.204 105 K C 0.253 177.093 176.600 0.401 0.000 1.023 105 K CA 0.219 56.633 56.287 0.213 0.000 1.127 105 K CB 0.235 32.815 32.500 0.135 0.000 0.856 105 K HN 0.654 nan 8.250 nan 0.000 0.514 106 F N -0.931 119.105 119.950 0.144 0.000 2.588 106 F HA 0.802 5.331 4.527 0.002 0.000 0.314 106 F C -0.955 174.645 175.800 -0.334 0.000 1.069 106 F CA -1.666 56.283 58.000 -0.084 0.000 0.931 106 F CB 1.301 40.188 39.000 -0.187 0.000 1.260 106 F HN -0.174 nan 8.300 nan 0.000 0.465 107 A N 2.025 124.533 122.820 -0.519 0.000 2.539 107 A HA 0.783 5.104 4.320 0.002 0.000 0.296 107 A C -1.838 175.579 177.584 -0.279 0.000 1.073 107 A CA -0.701 51.001 52.037 -0.558 0.000 0.700 107 A CB 0.950 19.180 19.000 -1.282 0.000 1.296 107 A HN 0.686 nan 8.150 nan 0.000 0.405 108 F N 0.476 120.493 119.950 0.112 0.000 2.371 108 F HA 0.559 5.087 4.527 0.001 0.000 0.329 108 F C 0.343 176.214 175.800 0.119 0.000 1.107 108 F CA 0.074 58.181 58.000 0.180 0.000 1.137 108 F CB 1.818 40.990 39.000 0.287 0.000 1.214 108 F HN 0.269 nan 8.300 nan 0.000 0.536 109 V N 1.817 121.896 119.914 0.276 0.000 2.623 109 V HA 0.470 4.591 4.120 0.002 0.000 0.304 109 V C -0.842 175.334 176.094 0.136 0.000 1.054 109 V CA -0.840 61.563 62.300 0.172 0.000 0.882 109 V CB 1.566 33.434 31.823 0.076 0.000 1.002 109 V HN 0.872 nan 8.190 nan 0.000 0.424 110 C N 2.539 121.918 119.300 0.131 0.000 2.889 110 C HA 0.455 4.916 4.460 0.002 0.000 0.307 110 C C 1.222 176.260 174.990 0.080 0.000 1.251 110 C CA -0.525 58.527 59.018 0.058 0.000 1.593 110 C CB 2.185 29.917 27.740 -0.013 0.000 2.104 110 C HN 0.996 nan 8.230 nan 0.000 0.476 111 D N 0.524 120.947 120.400 0.038 0.000 2.347 111 D HA -0.004 4.637 4.640 0.002 0.000 0.215 111 D C 0.637 176.981 176.300 0.073 0.000 0.976 111 D CA 0.999 55.026 54.000 0.044 0.000 0.884 111 D CB 0.128 40.920 40.800 -0.013 0.000 0.915 111 D HN 0.667 nan 8.370 nan 0.000 0.526 112 S N -1.013 114.739 115.700 0.086 0.000 2.757 112 S HA 0.371 4.842 4.470 0.002 0.000 0.285 112 S C 0.577 175.278 174.600 0.168 0.000 1.196 112 S CA -0.734 57.533 58.200 0.113 0.000 0.856 112 S CB 1.237 64.463 63.200 0.043 0.000 1.212 112 S HN 0.157 nan 8.310 nan 0.000 0.516 113 R N 0.254 120.874 120.500 0.199 0.000 2.275 113 R HA 0.145 4.486 4.340 0.002 0.000 0.199 113 R C 1.287 177.741 176.300 0.256 0.000 0.989 113 R CA 0.366 56.621 56.100 0.258 0.000 1.016 113 R CB -0.376 30.052 30.300 0.213 0.000 0.918 113 R HN 0.475 nan 8.270 nan 0.000 0.473 114 Q N 1.903 121.825 119.800 0.203 0.000 2.002 114 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 114 Q C 1.477 177.478 176.000 0.002 0.000 0.988 114 Q CA 1.809 57.709 55.803 0.160 0.000 0.843 114 Q CB -0.492 28.318 28.738 0.120 0.000 0.908 114 Q HN 0.492 nan 8.270 nan 0.000 0.420 115 D N 0.246 120.623 120.400 -0.039 0.000 2.149 115 D HA -0.148 4.493 4.640 0.002 0.000 0.194 115 D C 2.079 178.298 176.300 -0.134 0.000 1.001 115 D CA 1.157 55.128 54.000 -0.048 0.000 0.849 115 D CB 0.080 40.789 40.800 -0.152 0.000 0.939 115 D HN 0.234 nan 8.370 nan 0.000 0.449 116 L N -1.489 119.552 121.223 -0.305 0.000 2.388 116 L HA 0.083 4.424 4.340 0.002 0.000 0.209 116 L C 2.255 179.017 176.870 -0.179 0.000 1.061 116 L CA -0.174 54.428 54.840 -0.397 0.000 0.834 116 L CB -0.098 41.534 42.059 -0.711 0.000 1.029 116 L HN 0.101 nan 8.230 nan 0.000 0.473 117 W N 1.578 122.751 121.300 -0.212 0.000 2.418 117 W HA -0.114 4.548 4.660 0.002 0.000 0.292 117 W C 2.567 179.038 176.519 -0.080 0.000 1.213 117 W CA 1.448 58.756 57.345 -0.062 0.000 1.283 117 W CB 0.053 29.529 29.460 0.027 0.000 1.119 117 W HN -0.091 nan 8.180 nan 0.000 0.542 118 R N -0.243 119.833 120.500 -0.706 0.000 2.064 118 R HA 0.110 4.451 4.340 0.002 0.000 0.210 118 R C 2.351 178.303 176.300 -0.579 0.000 1.221 118 R CA 1.235 56.691 56.100 -1.074 0.000 1.055 118 R CB -0.715 28.862 30.300 -1.205 0.000 0.946 118 R HN 0.182 nan 8.270 nan 0.000 0.459 119 I N 1.400 121.718 120.570 -0.421 0.000 2.113 119 I HA -0.222 3.949 4.170 0.002 0.000 0.238 119 I C 2.627 178.473 176.117 -0.452 0.000 1.070 119 I CA 1.508 62.581 61.300 -0.378 0.000 1.332 119 I CB -0.427 37.395 38.000 -0.298 0.000 1.044 119 I HN 0.358 nan 8.210 nan 0.000 0.402 120 A N 0.090 122.653 122.820 -0.428 0.000 1.877 120 A HA -0.302 4.019 4.320 0.002 0.000 0.216 120 A C 2.314 179.734 177.584 -0.275 0.000 1.186 120 A CA 2.038 53.823 52.037 -0.420 0.000 0.620 120 A CB -0.863 17.968 19.000 -0.282 0.000 0.822 120 A HN 0.524 nan 8.150 nan 0.000 0.443 121 Q N -2.053 117.629 119.800 -0.197 0.000 2.061 121 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 121 Q C 1.982 177.943 176.000 -0.066 0.000 0.984 121 Q CA 2.239 57.979 55.803 -0.106 0.000 0.846 121 Q CB -0.361 28.303 28.738 -0.123 0.000 0.902 121 Q HN 0.746 nan 8.270 nan 0.000 0.421 122 Y N 0.721 120.893 120.300 -0.213 0.000 2.163 122 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 122 Y C 2.394 178.177 175.900 -0.195 0.000 1.136 122 Y CA 2.036 60.067 58.100 -0.115 0.000 1.147 122 Y CB -0.329 38.059 38.460 -0.122 0.000 0.987 122 Y HN 0.237 nan 8.280 nan 0.000 0.509 123 Q N 0.325 119.924 119.800 -0.336 0.000 2.096 123 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 123 Q C 2.048 177.727 176.000 -0.534 0.000 0.982 123 Q CA 2.370 57.831 55.803 -0.571 0.000 0.850 123 Q CB -0.438 27.730 28.738 -0.949 0.000 0.901 123 Q HN 0.609 nan 8.270 nan 0.000 0.422 124 M N -0.534 118.821 119.600 -0.409 0.000 2.394 124 M HA -0.069 4.412 4.480 0.002 0.000 0.264 124 M C 1.954 178.135 176.300 -0.199 0.000 1.073 124 M CA 0.848 55.997 55.300 -0.250 0.000 1.111 124 M CB -0.007 32.496 32.600 -0.161 0.000 1.401 124 M HN 0.053 nan 8.290 nan 0.000 0.448 125 K N 1.147 121.402 120.400 -0.243 0.000 2.057 125 K HA -0.060 4.261 4.320 0.002 0.000 0.206 125 K C 1.743 178.146 176.600 -0.329 0.000 1.050 125 K CA 1.237 57.361 56.287 -0.271 0.000 0.935 125 K CB -0.330 31.984 32.500 -0.309 0.000 0.715 125 K HN 0.361 nan 8.250 nan 0.000 0.439 126 L N 0.504 121.476 121.223 -0.417 0.000 2.042 126 L HA -0.163 4.178 4.340 0.002 0.000 0.210 126 L C 2.113 178.868 176.870 -0.191 0.000 1.076 126 L CA 1.238 55.874 54.840 -0.340 0.000 0.749 126 L CB -0.276 41.562 42.059 -0.370 0.000 0.893 126 L HN 0.030 nan 8.230 nan 0.000 0.432 127 S N -1.003 114.609 115.700 -0.146 0.000 2.575 127 S HA -0.008 4.463 4.470 0.002 0.000 0.215 127 S C 0.825 175.415 174.600 -0.018 0.000 0.966 127 S CA -0.072 58.116 58.200 -0.021 0.000 0.911 127 S CB -0.231 63.041 63.200 0.120 0.000 0.780 127 S HN 0.472 nan 8.310 nan 0.000 0.514 128 N N 0.764 119.420 118.700 -0.072 0.000 2.740 128 N HA -0.183 4.558 4.740 0.002 0.000 0.248 128 N C -0.902 174.598 175.510 -0.017 0.000 1.062 128 N CA 0.283 53.299 53.050 -0.055 0.000 0.704 128 N CB -1.022 37.438 38.487 -0.045 0.000 0.968 128 N HN 0.376 nan 8.380 nan 0.000 0.547 129 I N 1.132 121.689 120.570 -0.023 0.000 2.460 129 I HA 0.154 4.325 4.170 0.002 0.000 0.298 129 I C 0.834 176.938 176.117 -0.022 0.000 0.989 129 I CA -0.512 60.786 61.300 -0.003 0.000 1.173 129 I CB 1.730 39.704 38.000 -0.044 0.000 1.338 129 I HN 0.131 nan 8.210 nan 0.000 0.456 130 Q N 5.057 124.862 119.800 0.008 0.000 2.304 130 Q HA 0.203 4.544 4.340 0.002 0.000 0.260 130 Q C -0.321 175.670 176.000 -0.015 0.000 0.965 130 Q CA -0.822 54.981 55.803 -0.001 0.000 0.898 130 Q CB 1.132 29.876 28.738 0.011 0.000 1.196 130 Q HN 0.495 nan 8.270 nan 0.000 0.402 131 M N 7.656 127.249 119.600 -0.012 0.000 2.390 131 M HA 0.112 4.593 4.480 0.002 0.000 0.353 131 M C -2.175 174.089 176.300 -0.061 0.000 1.623 131 M CA -0.981 54.322 55.300 0.005 0.000 1.065 131 M CB 0.544 33.167 32.600 0.038 0.000 2.025 131 M HN 0.303 nan 8.290 nan 0.000 0.461 132 P HA 0.171 nan 4.420 nan 0.000 0.275 132 P C -0.161 176.900 177.300 -0.398 0.000 1.227 132 P CA -0.103 62.717 63.100 -0.465 0.000 0.781 132 P CB 0.754 31.788 31.700 -1.110 0.000 0.906 133 A N 3.854 126.468 122.820 -0.344 0.000 1.971 133 A HA -0.232 4.089 4.320 0.002 0.000 0.222 133 A C 1.680 179.221 177.584 -0.072 0.000 1.182 133 A CA 1.928 53.794 52.037 -0.286 0.000 0.649 133 A CB -1.769 16.897 19.000 -0.556 0.000 0.818 133 A HN 0.709 nan 8.150 nan 0.000 0.458 134 F N -4.757 115.336 119.950 0.237 0.000 2.802 134 F HA 0.299 4.827 4.527 0.001 0.000 0.300 134 F C 1.196 177.380 175.800 0.640 0.000 1.168 134 F CA -0.221 58.067 58.000 0.480 0.000 1.433 134 F CB -0.115 39.229 39.000 0.573 0.000 1.115 134 F HN 0.063 nan 8.300 nan 0.000 0.582 135 F N 1.248 121.380 119.950 0.303 0.000 2.704 135 F HA 0.328 4.856 4.527 0.002 0.000 0.304 135 F C 1.687 177.626 175.800 0.231 0.000 1.094 135 F CA -0.414 57.727 58.000 0.236 0.000 1.275 135 F CB -0.386 38.675 39.000 0.101 0.000 1.073 135 F HN 0.001 nan 8.300 nan 0.000 0.586 136 R N 0.506 121.234 120.500 0.379 0.000 2.334 136 R HA 0.110 4.451 4.340 0.002 0.000 0.216 136 R C -0.104 176.384 176.300 0.312 0.000 0.905 136 R CA 0.163 56.443 56.100 0.299 0.000 1.064 136 R CB 0.149 30.544 30.300 0.158 0.000 1.046 136 R HN 0.340 nan 8.270 nan 0.000 0.508 137 Q N 0.177 120.205 119.800 0.379 0.000 2.289 137 Q HA 0.419 4.760 4.340 0.002 0.000 0.270 137 Q C -1.341 174.872 176.000 0.356 0.000 1.038 137 Q CA -1.174 54.788 55.803 0.264 0.000 0.812 137 Q CB 1.601 30.473 28.738 0.223 0.000 1.300 137 Q HN 0.096 nan 8.270 nan 0.000 0.427 138 Y N -0.632 119.727 120.300 0.098 0.000 2.689 138 Y HA 0.688 5.239 4.550 0.002 0.000 0.333 138 Y C -1.666 174.245 175.900 0.018 0.000 1.208 138 Y CA -1.636 56.523 58.100 0.098 0.000 1.055 138 Y CB 1.220 39.781 38.460 0.168 0.000 1.304 138 Y HN 0.590 nan 8.280 nan 0.000 0.455 139 I N 2.890 123.556 120.570 0.160 0.000 2.312 139 I HA 0.229 4.400 4.170 0.002 0.000 0.290 139 I C -0.475 175.768 176.117 0.211 0.000 1.008 139 I CA -0.652 60.687 61.300 0.065 0.000 1.226 139 I CB 1.193 39.221 38.000 0.048 0.000 1.371 139 I HN 0.568 nan 8.210 nan 0.000 0.468 140 N N 6.505 125.285 118.700 0.132 0.000 2.482 140 N HA 0.066 4.807 4.740 0.002 0.000 0.242 140 N C 0.593 176.201 175.510 0.164 0.000 1.100 140 N CA -0.221 52.961 53.050 0.220 0.000 0.946 140 N CB 0.982 39.590 38.487 0.202 0.000 1.227 140 N HN 0.546 nan 8.380 nan 0.000 0.508 141 L N 4.916 126.235 121.223 0.161 0.000 2.079 141 L HA -0.126 4.215 4.340 0.002 0.000 0.210 141 L C 1.595 178.579 176.870 0.191 0.000 1.081 141 L CA 1.613 56.531 54.840 0.130 0.000 0.752 141 L CB -0.990 41.117 42.059 0.079 0.000 0.896 141 L HN 0.641 nan 8.230 nan 0.000 0.433 142 Y N 0.059 120.418 120.300 0.098 0.000 2.293 142 Y HA -0.242 4.309 4.550 0.002 0.000 0.291 142 Y C 2.618 178.636 175.900 0.197 0.000 1.137 142 Y CA 1.988 60.181 58.100 0.155 0.000 1.202 142 Y CB -0.086 38.436 38.460 0.103 0.000 0.990 142 Y HN 0.170 nan 8.280 nan 0.000 0.537 143 K N 0.413 120.901 120.400 0.147 0.000 2.025 143 K HA -0.166 4.155 4.320 0.002 0.000 0.207 143 K C 2.013 178.596 176.600 -0.029 0.000 1.049 143 K CA 1.852 58.155 56.287 0.027 0.000 0.933 143 K CB -0.417 32.116 32.500 0.055 0.000 0.714 143 K HN 0.419 nan 8.250 nan 0.000 0.438 144 I N 0.868 121.454 120.570 0.027 0.000 2.163 144 I HA -0.297 3.874 4.170 0.002 0.000 0.243 144 I C 2.367 178.487 176.117 0.005 0.000 1.085 144 I CA 1.300 62.614 61.300 0.024 0.000 1.347 144 I CB -0.396 37.641 38.000 0.060 0.000 1.044 144 I HN 0.173 nan 8.210 nan 0.000 0.408 145 F N 1.765 121.641 119.950 -0.123 0.000 2.065 145 F HA -0.311 4.217 4.527 0.002 0.000 0.298 145 F C 2.586 178.203 175.800 -0.306 0.000 1.112 145 F CA 2.353 60.247 58.000 -0.177 0.000 1.212 145 F CB -0.945 37.948 39.000 -0.179 0.000 0.975 145 F HN -0.062 nan 8.300 nan 0.000 0.476 146 T N 1.167 115.380 114.554 -0.569 0.000 2.620 146 T HA -0.282 4.069 4.350 0.002 0.000 0.267 146 T C 1.643 176.078 174.700 -0.442 0.000 1.044 146 T CA 1.995 63.737 62.100 -0.597 0.000 1.161 146 T CB -0.478 68.156 68.868 -0.389 0.000 0.862 146 T HN 0.305 nan 8.240 nan 0.000 0.438 147 N N 0.802 119.337 118.700 -0.275 0.000 2.309 147 N HA -0.049 4.692 4.740 0.002 0.000 0.182 147 N C 1.808 177.205 175.510 -0.188 0.000 1.018 147 N CA 0.668 53.609 53.050 -0.181 0.000 0.876 147 N CB -0.242 38.188 38.487 -0.094 0.000 0.972 147 N HN 0.426 nan 8.380 nan 0.000 0.434 148 E N 0.153 120.211 120.200 -0.238 0.000 2.347 148 E HA 0.016 4.367 4.350 0.002 0.000 0.196 148 E C 1.600 178.017 176.600 -0.305 0.000 1.008 148 E CA 0.329 56.617 56.400 -0.188 0.000 0.852 148 E CB 0.001 29.660 29.700 -0.068 0.000 0.783 148 E HN 0.470 nan 8.360 nan 0.000 0.505 149 M N 0.337 119.624 119.600 -0.521 0.000 2.447 149 M HA -0.088 4.393 4.480 0.002 0.000 0.264 149 M C 1.136 177.302 176.300 -0.223 0.000 1.095 149 M CA 0.724 55.736 55.300 -0.480 0.000 1.125 149 M CB 0.160 32.330 32.600 -0.716 0.000 1.389 149 M HN -0.118 nan 8.290 nan 0.000 0.459 150 D N 0.227 120.509 120.400 -0.196 0.000 2.085 150 D HA -0.087 4.554 4.640 0.002 0.000 0.199 150 D C 1.983 178.241 176.300 -0.071 0.000 0.981 150 D CA 1.027 54.959 54.000 -0.113 0.000 0.834 150 D CB -0.319 40.420 40.800 -0.101 0.000 0.992 150 D HN 0.199 nan 8.370 nan 0.000 0.457 151 R N 0.039 120.500 120.500 -0.065 0.000 2.113 151 R HA -0.058 4.283 4.340 0.002 0.000 0.231 151 R C 2.305 178.597 176.300 -0.014 0.000 1.129 151 R CA 1.314 57.396 56.100 -0.030 0.000 0.915 151 R CB -0.371 29.919 30.300 -0.017 0.000 0.837 151 R HN 0.219 nan 8.270 nan 0.000 0.430 152 M N -0.381 119.219 119.600 -0.001 0.000 2.619 152 M HA 0.079 4.560 4.480 0.002 0.000 0.251 152 M C 0.433 176.753 176.300 0.034 0.000 1.106 152 M CA 0.582 55.901 55.300 0.032 0.000 1.086 152 M CB 0.530 33.181 32.600 0.084 0.000 1.465 152 M HN 0.448 nan 8.290 nan 0.000 0.506 153 G N 1.462 110.273 108.800 0.017 0.000 2.785 153 G HA2 -0.094 3.867 3.960 0.002 0.000 0.686 153 G HA3 -0.094 3.867 3.960 0.002 0.000 0.686 153 G C -3.093 171.845 174.900 0.062 0.000 1.155 153 G CA -1.389 43.721 45.100 0.015 0.000 0.760 153 G HN 0.064 nan 8.290 nan 0.000 0.624 154 P HA 0.433 nan 4.420 nan 0.000 0.271 154 P C -0.014 177.342 177.300 0.093 0.000 1.244 154 P CA 0.051 63.188 63.100 0.061 0.000 0.793 154 P CB 0.507 32.214 31.700 0.011 0.000 0.984 155 K N 0.263 120.737 120.400 0.123 0.000 2.527 155 K HA 0.254 4.575 4.320 0.002 0.000 0.260 155 K C -0.877 175.774 176.600 0.085 0.000 0.937 155 K CA -0.770 55.562 56.287 0.075 0.000 0.826 155 K CB 1.977 34.514 32.500 0.060 0.000 1.359 155 K HN 0.335 nan 8.250 nan 0.000 0.434 156 E N 2.918 123.150 120.200 0.053 0.000 2.223 156 E HA 0.195 4.546 4.350 0.002 0.000 0.282 156 E C -1.042 175.601 176.600 0.072 0.000 1.046 156 E CA -0.127 56.306 56.400 0.056 0.000 0.857 156 E CB 0.527 30.248 29.700 0.035 0.000 1.055 156 E HN 0.366 nan 8.360 nan 0.000 0.409 157 L N 2.685 123.966 121.223 0.097 0.000 2.322 157 L HA 0.230 4.571 4.340 0.002 0.000 0.281 157 L C 1.244 178.164 176.870 0.083 0.000 1.014 157 L CA -0.380 54.526 54.840 0.110 0.000 0.815 157 L CB 1.758 43.922 42.059 0.174 0.000 1.247 157 L HN 0.454 nan 8.230 nan 0.000 0.421 158 S N 0.518 116.257 115.700 0.065 0.000 2.524 158 S HA 0.277 4.748 4.470 0.002 0.000 0.215 158 S C 0.833 175.460 174.600 0.046 0.000 0.986 158 S CA -0.051 58.178 58.200 0.049 0.000 0.911 158 S CB 0.303 63.524 63.200 0.035 0.000 0.805 158 S HN 0.620 nan 8.310 nan 0.000 0.501 159 A N 1.239 124.092 122.820 0.054 0.000 2.429 159 A HA 0.510 4.831 4.320 0.002 0.000 0.242 159 A C 1.206 178.814 177.584 0.040 0.000 1.088 159 A CA 0.418 52.480 52.037 0.041 0.000 0.784 159 A CB 0.095 19.119 19.000 0.041 0.000 1.038 159 A HN 0.268 nan 8.150 nan 0.000 0.501 160 T N -1.105 113.462 114.554 0.021 0.000 2.978 160 T HA 0.198 4.550 4.350 0.002 0.000 0.248 160 T C 0.806 175.505 174.700 -0.001 0.000 1.018 160 T CA 1.231 63.341 62.100 0.017 0.000 1.026 160 T CB -0.322 68.557 68.868 0.018 0.000 1.032 160 T HN 1.099 nan 8.240 nan 0.000 0.485 161 T N -1.145 113.399 114.554 -0.018 0.000 2.942 161 T HA 0.448 4.799 4.350 0.002 0.000 0.289 161 T C 0.866 175.510 174.700 -0.094 0.000 1.044 161 T CA -0.721 61.347 62.100 -0.052 0.000 1.023 161 T CB 1.259 70.106 68.868 -0.035 0.000 1.123 161 T HN 0.123 nan 8.240 nan 0.000 0.512 162 N N 0.111 118.702 118.700 -0.181 0.000 2.036 162 N HA -0.128 4.613 4.740 0.002 0.000 0.195 162 N C 1.791 177.223 175.510 -0.130 0.000 1.037 162 N CA 1.464 54.362 53.050 -0.253 0.000 0.855 162 N CB -0.431 37.818 38.487 -0.397 0.000 1.033 162 N HN 0.562 nan 8.380 nan 0.000 0.423 163 I N 0.849 121.348 120.570 -0.119 0.000 2.226 163 I HA -0.178 3.993 4.170 0.002 0.000 0.245 163 I C 2.595 178.653 176.117 -0.099 0.000 1.100 163 I CA 1.047 62.280 61.300 -0.111 0.000 1.374 163 I CB -0.628 37.302 38.000 -0.117 0.000 1.057 163 I HN 0.223 nan 8.210 nan 0.000 0.413 164 G N 0.914 109.663 108.800 -0.084 0.000 2.480 164 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 164 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 164 G C 1.712 176.599 174.900 -0.022 0.000 1.200 164 G CA 0.747 45.817 45.100 -0.050 0.000 0.782 164 G HN 0.293 nan 8.290 nan 0.000 0.554 165 K N -0.328 120.061 120.400 -0.017 0.000 2.063 165 K HA -0.034 4.287 4.320 0.002 0.000 0.208 165 K C 2.717 179.281 176.600 -0.060 0.000 1.048 165 K CA 1.538 57.844 56.287 0.031 0.000 0.928 165 K CB -0.248 32.326 32.500 0.123 0.000 0.713 165 K HN 0.307 nan 8.250 nan 0.000 0.442 166 M N 0.623 120.039 119.600 -0.306 0.000 2.117 166 M HA -0.165 4.316 4.480 0.002 0.000 0.262 166 M C 1.789 178.139 176.300 0.084 0.000 1.065 166 M CA 1.285 56.356 55.300 -0.383 0.000 1.114 166 M CB -0.370 31.946 32.600 -0.474 0.000 1.361 166 M HN 0.104 nan 8.290 nan 0.000 0.408 167 N N 0.418 119.137 118.700 0.032 0.000 2.104 167 N HA -0.180 4.561 4.740 0.002 0.000 0.190 167 N C 1.560 177.142 175.510 0.120 0.000 1.024 167 N CA 1.280 54.378 53.050 0.079 0.000 0.853 167 N CB -0.312 38.184 38.487 0.016 0.000 1.008 167 N HN 0.434 nan 8.380 nan 0.000 0.424 168 E N -0.687 119.576 120.200 0.105 0.000 2.077 168 E HA -0.205 4.146 4.350 0.002 0.000 0.193 168 E C 1.752 178.435 176.600 0.138 0.000 0.989 168 E CA 0.788 57.251 56.400 0.104 0.000 0.800 168 E CB -0.088 29.671 29.700 0.099 0.000 0.746 168 E HN 0.407 nan 8.360 nan 0.000 0.452 169 Y N -0.257 120.098 120.300 0.090 0.000 2.114 169 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 169 Y C 1.379 177.235 175.900 -0.073 0.000 1.143 169 Y CA 1.792 59.916 58.100 0.039 0.000 1.135 169 Y CB -0.211 38.361 38.460 0.187 0.000 0.980 169 Y HN 0.078 nan 8.280 nan 0.000 0.499 170 Y N 1.188 121.651 120.300 0.271 0.000 2.477 170 Y HA 0.077 4.628 4.550 0.002 0.000 0.303 170 Y C 0.572 176.501 175.900 0.049 0.000 1.202 170 Y CA 0.659 58.849 58.100 0.149 0.000 1.282 170 Y CB -0.728 37.840 38.460 0.180 0.000 1.071 170 Y HN 0.185 nan 8.280 nan 0.000 0.510 171 D N 0.767 121.233 120.400 0.110 0.000 2.697 171 D HA -0.219 4.422 4.640 0.002 0.000 0.235 171 D C -1.007 175.337 176.300 0.073 0.000 1.167 171 D CA 0.552 54.585 54.000 0.055 0.000 0.656 171 D CB -1.019 39.784 40.800 0.006 0.000 1.025 171 D HN 0.308 nan 8.370 nan 0.000 0.419 172 L N 0.765 122.042 121.223 0.089 0.000 2.325 172 L HA 0.603 4.944 4.340 0.002 0.000 0.278 172 L C -1.620 175.270 176.870 0.033 0.000 1.023 172 L CA -1.875 53.002 54.840 0.062 0.000 0.811 172 L CB 1.644 43.744 42.059 0.067 0.000 1.249 172 L HN -0.005 nan 8.230 nan 0.000 0.431 173 P HA 0.078 nan 4.420 nan 0.000 0.276 173 P C -0.590 176.707 177.300 -0.006 0.000 1.230 173 P CA -0.350 62.754 63.100 0.006 0.000 0.776 173 P CB 0.609 32.311 31.700 0.004 0.000 0.888 174 T N 4.118 118.663 114.554 -0.015 0.000 2.867 174 T HA 0.162 4.513 4.350 0.002 0.000 0.297 174 T C 0.751 175.431 174.700 -0.032 0.000 0.989 174 T CA 0.265 62.346 62.100 -0.031 0.000 1.159 174 T CB -0.382 68.461 68.868 -0.041 0.000 0.928 174 T HN 0.217 nan 8.240 nan 0.000 0.538 175 I N 3.428 123.975 120.570 -0.039 0.000 2.365 175 I HA 0.451 4.622 4.170 0.002 0.000 0.291 175 I C 1.409 177.498 176.117 -0.047 0.000 1.004 175 I CA -0.243 61.036 61.300 -0.035 0.000 1.311 175 I CB 0.543 38.525 38.000 -0.030 0.000 1.401 175 I HN 0.888 nan 8.210 nan 0.000 0.491 176 G N 6.127 114.903 108.800 -0.039 0.000 2.574 176 G HA2 -0.294 3.667 3.960 0.002 0.000 0.282 176 G HA3 -0.294 3.667 3.960 0.002 0.000 0.282 176 G C -0.074 174.791 174.900 -0.058 0.000 1.257 176 G CA -0.161 44.914 45.100 -0.042 0.000 0.956 176 G HN 0.766 nan 8.290 nan 0.000 0.560 177 R N 0.169 120.628 120.500 -0.068 0.000 2.589 177 R HA 0.623 4.964 4.340 0.002 0.000 0.293 177 R C 0.730 176.939 176.300 -0.152 0.000 0.963 177 R CA -0.132 55.912 56.100 -0.092 0.000 0.905 177 R CB 1.120 31.380 30.300 -0.066 0.000 1.144 177 R HN 1.485 nan 8.270 nan 0.000 0.459 178 A N 2.810 125.489 122.820 -0.235 0.000 2.587 178 A HA 0.014 4.335 4.320 0.002 0.000 0.233 178 A C 0.100 177.392 177.584 -0.486 0.000 1.049 178 A CA 0.774 52.520 52.037 -0.484 0.000 0.754 178 A CB -0.156 18.457 19.000 -0.645 0.000 0.977 178 A HN 1.135 nan 8.150 nan 0.000 0.509 179 H N -0.881 118.066 119.070 -0.205 0.000 3.395 179 H HA -0.153 4.403 4.556 0.002 0.000 0.222 179 H C 0.176 175.440 175.328 -0.106 0.000 1.099 179 H CA 1.217 57.137 56.048 -0.214 0.000 1.182 179 H CB -1.609 27.841 29.762 -0.520 0.000 1.188 179 H HN 0.909 nan 8.280 nan 0.000 0.317 180 D N 0.714 121.098 120.400 -0.028 0.000 2.317 180 D HA 0.391 5.032 4.640 0.002 0.000 0.252 180 D C 1.276 177.573 176.300 -0.005 0.000 1.174 180 D CA 0.645 54.649 54.000 0.006 0.000 0.866 180 D CB 1.088 41.883 40.800 -0.010 0.000 1.127 180 D HN 0.265 nan 8.370 nan 0.000 0.467 181 A N 4.615 127.448 122.820 0.022 0.000 1.917 181 A HA -0.252 4.069 4.320 0.002 0.000 0.219 181 A C 1.913 179.488 177.584 -0.015 0.000 1.182 181 A CA 1.519 53.565 52.037 0.016 0.000 0.633 181 A CB -0.378 18.650 19.000 0.047 0.000 0.819 181 A HN 0.658 nan 8.150 nan 0.000 0.448 182 M N -0.102 119.478 119.600 -0.032 0.000 2.156 182 M HA -0.060 4.421 4.480 0.002 0.000 0.264 182 M C 1.163 177.443 176.300 -0.033 0.000 1.067 182 M CA 1.886 57.164 55.300 -0.037 0.000 1.131 182 M CB -0.662 31.902 32.600 -0.059 0.000 1.368 182 M HN 0.340 nan 8.290 nan 0.000 0.416 183 D N 0.483 120.858 120.400 -0.041 0.000 2.117 183 D HA -0.165 4.476 4.640 0.002 0.000 0.197 183 D C 1.618 177.880 176.300 -0.064 0.000 0.987 183 D CA 1.474 55.444 54.000 -0.051 0.000 0.829 183 D CB -0.434 40.328 40.800 -0.063 0.000 0.961 183 D HN 0.375 nan 8.370 nan 0.000 0.460 184 D N -0.112 120.244 120.400 -0.072 0.000 2.104 184 D HA -0.128 4.513 4.640 0.002 0.000 0.194 184 D C 2.264 178.532 176.300 -0.053 0.000 0.994 184 D CA 0.635 54.587 54.000 -0.080 0.000 0.830 184 D CB -0.685 40.073 40.800 -0.071 0.000 0.959 184 D HN 0.191 nan 8.370 nan 0.000 0.452 185 C N 0.384 119.664 119.300 -0.033 0.000 2.398 185 C HA -0.139 4.322 4.460 0.002 0.000 0.276 185 C C 2.921 177.903 174.990 -0.012 0.000 1.222 185 C CA 0.429 59.439 59.018 -0.013 0.000 1.746 185 C CB -1.119 26.626 27.740 0.007 0.000 2.039 185 C HN 0.352 nan 8.230 nan 0.000 0.470 186 L N 0.646 121.858 121.223 -0.017 0.000 2.027 186 L HA -0.141 4.200 4.340 0.002 0.000 0.206 186 L C 2.461 179.313 176.870 -0.030 0.000 1.074 186 L CA 1.450 56.281 54.840 -0.014 0.000 0.745 186 L CB -0.890 41.162 42.059 -0.012 0.000 0.898 186 L HN 0.426 nan 8.230 nan 0.000 0.433 187 N N 0.498 119.172 118.700 -0.044 0.000 2.094 187 N HA -0.207 4.534 4.740 0.002 0.000 0.191 187 N C 1.899 177.370 175.510 -0.066 0.000 1.023 187 N CA 1.674 54.691 53.050 -0.055 0.000 0.857 187 N CB -0.249 38.197 38.487 -0.068 0.000 1.013 187 N HN 0.380 nan 8.380 nan 0.000 0.426 188 I N 1.131 121.664 120.570 -0.061 0.000 2.252 188 I HA -0.194 3.977 4.170 0.002 0.000 0.245 188 I C 2.458 178.519 176.117 -0.093 0.000 1.102 188 I CA 0.805 62.065 61.300 -0.067 0.000 1.385 188 I CB -0.285 37.690 38.000 -0.042 0.000 1.064 188 I HN 0.051 nan 8.210 nan 0.000 0.414 189 A N 0.445 123.218 122.820 -0.078 0.000 1.898 189 A HA -0.178 4.143 4.320 0.002 0.000 0.216 189 A C 2.395 179.889 177.584 -0.149 0.000 1.181 189 A CA 2.334 54.301 52.037 -0.117 0.000 0.620 189 A CB -1.049 17.936 19.000 -0.026 0.000 0.819 189 A HN 0.359 nan 8.150 nan 0.000 0.442 190 T N 0.543 115.044 114.554 -0.088 0.000 2.674 190 T HA -0.128 4.223 4.350 0.002 0.000 0.265 190 T C 1.810 176.433 174.700 -0.129 0.000 1.039 190 T CA 1.656 63.709 62.100 -0.078 0.000 1.150 190 T CB -0.470 68.373 68.868 -0.042 0.000 0.864 190 T HN 0.426 nan 8.240 nan 0.000 0.427 191 I N 0.856 121.339 120.570 -0.144 0.000 2.163 191 I HA -0.173 3.998 4.170 0.002 0.000 0.243 191 I C 2.372 178.318 176.117 -0.284 0.000 1.085 191 I CA 0.928 62.097 61.300 -0.219 0.000 1.347 191 I CB -0.488 37.408 38.000 -0.173 0.000 1.044 191 I HN 0.165 nan 8.210 nan 0.000 0.408 192 L N 0.790 121.868 121.223 -0.241 0.000 2.013 192 L HA -0.293 4.048 4.340 0.002 0.000 0.212 192 L C 2.542 179.226 176.870 -0.310 0.000 1.073 192 L CA 2.025 56.701 54.840 -0.273 0.000 0.753 192 L CB -0.819 41.043 42.059 -0.328 0.000 0.890 192 L HN 0.301 nan 8.230 nan 0.000 0.432 193 Q N -0.743 118.864 119.800 -0.322 0.000 2.002 193 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 193 Q C 2.465 178.395 176.000 -0.116 0.000 0.988 193 Q CA 2.011 57.694 55.803 -0.199 0.000 0.843 193 Q CB -0.249 28.437 28.738 -0.086 0.000 0.908 193 Q HN 0.458 nan 8.270 nan 0.000 0.420 194 R N -0.326 120.082 120.500 -0.153 0.000 2.091 194 R HA -0.156 4.185 4.340 0.002 0.000 0.238 194 R C 2.399 178.596 176.300 -0.172 0.000 1.136 194 R CA 1.842 57.861 56.100 -0.134 0.000 0.959 194 R CB -0.330 29.890 30.300 -0.133 0.000 0.856 194 R HN 0.470 nan 8.270 nan 0.000 0.437 195 M N 0.008 119.406 119.600 -0.336 0.000 2.080 195 M HA -0.218 4.263 4.480 0.002 0.000 0.260 195 M C 2.345 178.636 176.300 -0.016 0.000 1.068 195 M CA 1.763 56.943 55.300 -0.199 0.000 1.109 195 M CB -0.388 32.099 32.600 -0.189 0.000 1.342 195 M HN 0.134 nan 8.290 nan 0.000 0.405 196 I N 0.373 120.928 120.570 -0.026 0.000 2.163 196 I HA -0.330 3.841 4.170 0.002 0.000 0.243 196 I C 1.973 178.120 176.117 0.050 0.000 1.085 196 I CA 1.153 62.475 61.300 0.037 0.000 1.347 196 I CB -0.621 37.419 38.000 0.067 0.000 1.044 196 I HN 0.359 nan 8.210 nan 0.000 0.408 197 N N 0.374 119.102 118.700 0.046 0.000 2.381 197 N HA -0.092 4.649 4.740 0.002 0.000 0.182 197 N C 1.468 177.018 175.510 0.066 0.000 1.025 197 N CA 1.080 54.164 53.050 0.056 0.000 0.888 197 N CB -0.055 38.465 38.487 0.056 0.000 0.965 197 N HN 0.325 nan 8.380 nan 0.000 0.438 198 M N -1.050 118.606 119.600 0.093 0.000 2.495 198 M HA 0.223 4.704 4.480 0.002 0.000 0.237 198 M C 0.796 177.154 176.300 0.097 0.000 1.131 198 M CA 0.184 55.559 55.300 0.126 0.000 1.032 198 M CB -0.021 32.725 32.600 0.243 0.000 1.513 198 M HN 0.182 nan 8.290 nan 0.000 0.488 199 G N 0.797 109.636 108.800 0.064 0.000 2.138 199 G HA2 -0.098 3.863 3.960 0.002 0.000 0.193 199 G HA3 -0.098 3.863 3.960 0.002 0.000 0.193 199 G C 0.210 175.133 174.900 0.038 0.000 0.998 199 G CA -0.008 45.109 45.100 0.029 0.000 0.668 199 G HN 0.707 nan 8.290 nan 0.000 0.516 200 A N 0.255 123.116 122.820 0.069 0.000 2.425 200 A HA 0.603 4.924 4.320 0.002 0.000 0.249 200 A C 0.670 178.320 177.584 0.110 0.000 1.084 200 A CA 0.242 52.329 52.037 0.084 0.000 0.781 200 A CB 0.285 19.338 19.000 0.088 0.000 1.019 200 A HN 0.438 nan 8.150 nan 0.000 0.490 201 K N 1.736 122.218 120.400 0.137 0.000 2.315 201 K HA 0.345 4.666 4.320 0.002 0.000 0.291 201 K C -1.088 175.604 176.600 0.153 0.000 1.074 201 K CA -0.091 56.320 56.287 0.208 0.000 0.936 201 K CB 0.749 33.362 32.500 0.188 0.000 1.049 201 K HN 0.333 nan 8.250 nan 0.000 0.471 202 V N 4.000 124.020 119.914 0.176 0.000 2.328 202 V HA 0.307 4.428 4.120 0.002 0.000 0.278 202 V C -0.172 176.033 176.094 0.184 0.000 1.021 202 V CA -0.261 62.129 62.300 0.149 0.000 0.838 202 V CB 1.099 33.002 31.823 0.134 0.000 0.999 202 V HN 0.927 nan 8.190 nan 0.000 0.447 203 T N 1.773 116.419 114.554 0.153 0.000 2.711 203 T HA 0.388 4.739 4.350 0.002 0.000 0.302 203 T C -0.551 174.166 174.700 0.027 0.000 1.373 203 T CA -0.792 61.421 62.100 0.188 0.000 1.000 203 T CB 1.348 70.318 68.868 0.169 0.000 1.483 203 T HN 0.105 nan 8.240 nan 0.000 0.499 204 V N 3.295 123.094 119.914 -0.191 0.000 2.493 204 V HA 0.119 4.240 4.120 0.002 0.000 0.292 204 V C 0.874 176.791 176.094 -0.295 0.000 1.016 204 V CA 0.442 62.463 62.300 -0.465 0.000 1.097 204 V CB -0.265 30.832 31.823 -1.211 0.000 0.947 204 V HN 1.004 nan 8.190 nan 0.000 0.479 205 N N 3.311 121.880 118.700 -0.218 0.000 2.159 205 N HA 0.127 4.868 4.740 0.002 0.000 0.217 205 N C 0.055 175.454 175.510 -0.184 0.000 1.223 205 N CA -0.175 52.794 53.050 -0.134 0.000 0.896 205 N CB 0.801 39.245 38.487 -0.071 0.000 1.064 205 N HN 0.705 nan 8.380 nan 0.000 0.518 206 E N 0.443 120.428 120.200 -0.357 0.000 2.275 206 E HA 0.491 4.842 4.350 0.002 0.000 0.270 206 E C -1.324 175.057 176.600 -0.365 0.000 0.882 206 E CA -0.594 55.560 56.400 -0.409 0.000 0.758 206 E CB 2.336 31.657 29.700 -0.632 0.000 1.195 206 E HN 0.052 nan 8.360 nan 0.000 0.419 207 L N 2.935 124.098 121.223 -0.099 0.000 2.354 207 L HA 0.544 4.885 4.340 0.002 0.000 0.269 207 L C -0.733 176.214 176.870 0.130 0.000 1.005 207 L CA -0.894 53.971 54.840 0.041 0.000 0.819 207 L CB 1.482 43.593 42.059 0.087 0.000 1.311 207 L HN 0.326 nan 8.230 nan 0.000 0.423 208 L N 1.637 122.976 121.223 0.193 0.000 2.264 208 L HA 0.570 4.911 4.340 0.002 0.000 0.289 208 L C -0.172 176.782 176.870 0.139 0.000 1.044 208 L CA -0.049 54.914 54.840 0.205 0.000 0.807 208 L CB 1.622 43.836 42.059 0.257 0.000 1.192 208 L HN 0.588 nan 8.230 nan 0.000 0.425 209 T N 0.889 115.509 114.554 0.110 0.000 2.900 209 T HA 0.169 4.520 4.350 0.002 0.000 0.295 209 T C 0.845 175.538 174.700 -0.011 0.000 1.044 209 T CA -0.665 61.477 62.100 0.071 0.000 0.995 209 T CB 1.292 70.217 68.868 0.095 0.000 1.072 209 T HN 0.814 nan 8.240 nan 0.000 0.473 210 C N 0.777 120.054 119.300 -0.039 0.000 2.456 210 C HA 0.430 4.891 4.460 0.002 0.000 0.279 210 C C 1.091 175.922 174.990 -0.265 0.000 1.427 210 C CA -0.830 58.118 59.018 -0.117 0.000 1.778 210 C CB -1.574 26.130 27.740 -0.060 0.000 1.842 210 C HN 0.732 nan 8.230 nan 0.000 0.531 211 C N 0.950 120.000 119.300 -0.416 0.000 3.006 211 C HA 0.742 5.203 4.460 0.002 0.000 0.359 211 C C -0.707 173.842 174.990 -0.735 0.000 1.103 211 C CA 0.510 59.073 59.018 -0.758 0.000 1.286 211 C CB 0.811 27.714 27.740 -1.395 0.000 1.694 211 C HN 0.915 nan 8.230 nan 0.000 0.511 212 A N 3.133 125.576 122.820 -0.629 0.000 2.488 212 A HA 0.636 4.957 4.320 0.002 0.000 0.298 212 A C 0.433 177.716 177.584 -0.502 0.000 1.044 212 A CA 0.191 51.924 52.037 -0.507 0.000 0.693 212 A CB 1.142 19.706 19.000 -0.725 0.000 1.272 212 A HN 1.409 nan 8.150 nan 0.000 0.402 213 S N 1.233 116.823 115.700 -0.183 0.000 2.507 213 S HA -0.107 4.364 4.470 0.002 0.000 0.235 213 S C 1.201 175.769 174.600 -0.054 0.000 0.988 213 S CA 1.070 59.223 58.200 -0.079 0.000 0.944 213 S CB -0.472 62.763 63.200 0.058 0.000 0.762 213 S HN 1.015 nan 8.310 nan 0.000 0.526 214 W N 1.594 122.885 121.300 -0.016 0.000 3.180 214 W HA 0.296 4.957 4.660 0.002 0.000 0.254 214 W C 0.717 177.215 176.519 -0.036 0.000 1.318 214 W CA -0.475 56.855 57.345 -0.024 0.000 1.608 214 W CB -0.621 28.823 29.460 -0.027 0.000 1.124 214 W HN 0.258 nan 8.180 nan 0.000 0.694 215 R N 1.282 121.568 120.500 -0.358 0.000 2.432 215 R HA 0.083 4.424 4.340 0.002 0.000 0.260 215 R C 2.197 178.395 176.300 -0.169 0.000 0.935 215 R CA -0.062 55.867 56.100 -0.285 0.000 1.080 215 R CB 0.088 30.100 30.300 -0.481 0.000 1.155 215 R HN 0.287 nan 8.270 nan 0.000 0.531 216 R N 0.495 120.926 120.500 -0.115 0.000 2.092 216 R HA -0.017 4.324 4.340 0.002 0.000 0.231 216 R C 0.752 177.024 176.300 -0.046 0.000 1.119 216 R CA 0.874 56.930 56.100 -0.073 0.000 0.970 216 R CB -0.046 30.231 30.300 -0.038 0.000 0.864 216 R HN 0.069 nan 8.270 nan 0.000 0.440 217 Q N 1.879 121.668 119.800 -0.019 0.000 2.257 217 Q HA 0.331 4.673 4.340 0.002 0.000 0.255 217 Q C -2.261 173.728 176.000 -0.018 0.000 0.920 217 Q CA -2.703 53.095 55.803 -0.007 0.000 0.927 217 Q CB 1.679 30.430 28.738 0.021 0.000 1.229 217 Q HN 0.042 nan 8.270 nan 0.000 0.433 218 P HA -0.124 nan 4.420 nan 0.000 0.269 218 P C -0.946 176.345 177.300 -0.015 0.000 1.205 218 P CA -0.178 62.893 63.100 -0.048 0.000 0.780 218 P CB 0.373 32.043 31.700 -0.050 0.000 0.858 219 L N 3.240 124.452 121.223 -0.020 0.000 2.371 219 L HA 0.169 4.511 4.340 0.002 0.000 0.272 219 L C -0.444 176.446 176.870 0.032 0.000 1.124 219 L CA -0.291 54.553 54.840 0.007 0.000 0.816 219 L CB 0.804 42.853 42.059 -0.017 0.000 1.129 219 L HN 0.046 nan 8.230 nan 0.000 0.448 220 V N 6.467 126.399 119.914 0.030 0.000 2.377 220 V HA -0.038 4.083 4.120 0.002 0.000 0.254 220 V C -0.210 175.920 176.094 0.060 0.000 1.060 220 V CA -0.036 62.292 62.300 0.047 0.000 1.068 220 V CB -0.993 30.847 31.823 0.029 0.000 1.113 220 V HN 0.656 nan 8.190 nan 0.000 0.484 221 Y N 5.505 125.793 120.300 -0.020 0.000 2.620 221 Y HA 0.121 4.672 4.550 0.002 0.000 0.330 221 Y C 0.700 176.629 175.900 0.047 0.000 1.186 221 Y CA 0.248 58.344 58.100 -0.008 0.000 1.467 221 Y CB 0.447 38.905 38.460 -0.002 0.000 1.262 221 Y HN 0.716 nan 8.280 nan 0.000 0.550 222 N N 4.795 123.259 118.700 -0.393 0.000 2.564 222 N HA 0.170 4.911 4.740 0.002 0.000 0.248 222 N C 0.292 175.704 175.510 -0.164 0.000 0.986 222 N CA -0.487 52.466 53.050 -0.162 0.000 0.921 222 N CB 1.085 39.531 38.487 -0.068 0.000 1.136 222 N HN 0.584 nan 8.380 nan 0.000 0.509 223 K N 0.877 121.303 120.400 0.043 0.000 2.173 223 K HA -0.097 4.224 4.320 0.002 0.000 0.207 223 K C 0.287 176.915 176.600 0.046 0.000 1.046 223 K CA 1.303 57.691 56.287 0.169 0.000 0.929 223 K CB 0.223 32.839 32.500 0.194 0.000 0.720 223 K HN 0.558 nan 8.250 nan 0.000 0.453 224 E N -0.239 119.970 120.200 0.016 0.000 2.370 224 E HA -0.035 4.316 4.350 0.002 0.000 0.194 224 E C 0.876 177.461 176.600 -0.024 0.000 1.057 224 E CA -0.073 56.307 56.400 -0.034 0.000 1.011 224 E CB -0.255 29.442 29.700 -0.006 0.000 1.132 224 E HN 0.503 nan 8.360 nan 0.000 0.450 225 W N 0.516 121.755 121.300 -0.101 0.000 2.402 225 W HA -0.070 4.591 4.660 0.002 0.000 0.286 225 W C 0.991 177.505 176.519 -0.009 0.000 1.221 225 W CA 0.121 57.415 57.345 -0.085 0.000 1.257 225 W CB -0.674 28.687 29.460 -0.165 0.000 1.120 225 W HN 0.016 nan 8.180 nan 0.000 0.551 226 R N 1.404 121.534 120.500 -0.617 0.000 2.293 226 R HA -0.107 4.234 4.340 0.002 0.000 0.219 226 R C 2.157 178.357 176.300 -0.168 0.000 1.091 226 R CA 1.674 57.425 56.100 -0.582 0.000 1.004 226 R CB -0.335 29.503 30.300 -0.769 0.000 0.865 226 R HN 0.251 nan 8.270 nan 0.000 0.469 227 S N -1.538 114.113 115.700 -0.083 0.000 2.554 227 S HA 0.123 4.594 4.470 0.002 0.000 0.226 227 S C 0.369 174.998 174.600 0.047 0.000 0.980 227 S CA -0.622 57.568 58.200 -0.018 0.000 0.939 227 S CB 0.820 64.002 63.200 -0.030 0.000 0.832 227 S HN 0.025 nan 8.310 nan 0.000 0.486 228 S N 0.244 116.006 115.700 0.104 0.000 2.561 228 S HA 0.539 5.010 4.470 0.002 0.000 0.303 228 S C 0.072 174.797 174.600 0.208 0.000 1.110 228 S CA -0.836 57.450 58.200 0.143 0.000 1.034 228 S CB 0.716 63.987 63.200 0.119 0.000 1.010 228 S HN 0.326 nan 8.310 nan 0.000 0.482 229 F N 5.737 125.728 119.950 0.069 0.000 2.102 229 F HA -0.120 4.408 4.527 0.002 0.000 0.298 229 F C 1.954 177.811 175.800 0.096 0.000 1.105 229 F CA 1.718 59.760 58.000 0.070 0.000 1.239 229 F CB -0.063 38.944 39.000 0.011 0.000 0.991 229 F HN 0.594 nan 8.300 nan 0.000 0.474 230 M N 0.237 119.880 119.600 0.071 0.000 2.065 230 M HA -0.250 4.231 4.480 0.002 0.000 0.259 230 M C 1.868 178.134 176.300 -0.057 0.000 1.069 230 M CA 1.780 57.061 55.300 -0.032 0.000 1.110 230 M CB -1.413 31.219 32.600 0.053 0.000 1.328 230 M HN 0.197 nan 8.290 nan 0.000 0.405 231 D N 0.323 120.739 120.400 0.026 0.000 2.178 231 D HA -0.025 4.616 4.640 0.002 0.000 0.202 231 D C 1.969 178.295 176.300 0.044 0.000 0.974 231 D CA 1.375 55.398 54.000 0.037 0.000 0.841 231 D CB 0.002 40.858 40.800 0.093 0.000 0.953 231 D HN 0.342 nan 8.370 nan 0.000 0.478 232 A N 1.194 124.106 122.820 0.153 0.000 1.930 232 A HA -0.002 4.319 4.320 0.002 0.000 0.217 232 A C 2.392 180.076 177.584 0.168 0.000 1.175 232 A CA 1.821 54.005 52.037 0.245 0.000 0.627 232 A CB -1.040 18.244 19.000 0.474 0.000 0.815 232 A HN 0.274 nan 8.150 nan 0.000 0.443 233 G N 0.377 109.161 108.800 -0.027 0.000 2.556 233 G HA2 -0.336 3.625 3.960 0.002 0.000 0.220 233 G HA3 -0.336 3.625 3.960 0.002 0.000 0.220 233 G C 1.631 176.625 174.900 0.157 0.000 1.156 233 G CA 1.303 46.419 45.100 0.026 0.000 0.766 233 G HN 0.457 nan 8.290 nan 0.000 0.583 234 K N 0.374 120.789 120.400 0.025 0.000 2.103 234 K HA -0.094 4.227 4.320 0.002 0.000 0.207 234 K C 2.551 179.163 176.600 0.020 0.000 1.048 234 K CA 1.441 57.739 56.287 0.017 0.000 0.930 234 K CB -0.440 32.030 32.500 -0.051 0.000 0.716 234 K HN 0.649 nan 8.250 nan 0.000 0.444 235 I N -1.984 118.523 120.570 -0.105 0.000 2.406 235 I HA -0.105 4.066 4.170 0.002 0.000 0.249 235 I C 2.040 178.150 176.117 -0.011 0.000 1.122 235 I CA 0.970 62.140 61.300 -0.218 0.000 1.431 235 I CB -0.303 37.291 38.000 -0.677 0.000 1.087 235 I HN -0.197 nan 8.210 nan 0.000 0.424 236 F N 2.080 122.083 119.950 0.089 0.000 2.091 236 F HA -0.198 4.330 4.527 0.002 0.000 0.299 236 F C 2.519 178.434 175.800 0.192 0.000 1.103 236 F CA 2.317 60.367 58.000 0.083 0.000 1.228 236 F CB -0.649 38.241 39.000 -0.183 0.000 0.984 236 F HN 0.144 nan 8.300 nan 0.000 0.477 237 E N -0.482 120.058 120.200 0.567 0.000 2.097 237 E HA -0.245 4.106 4.350 0.002 0.000 0.196 237 E C 2.263 179.026 176.600 0.271 0.000 1.000 237 E CA 1.249 57.970 56.400 0.536 0.000 0.804 237 E CB -0.032 29.963 29.700 0.491 0.000 0.740 237 E HN 0.216 nan 8.360 nan 0.000 0.454 238 R N 0.048 120.631 120.500 0.138 0.000 2.093 238 R HA -0.011 4.330 4.340 0.002 0.000 0.224 238 R C 2.383 178.692 176.300 0.015 0.000 1.101 238 R CA 0.583 56.687 56.100 0.006 0.000 0.979 238 R CB -0.924 29.310 30.300 -0.110 0.000 0.877 238 R HN 0.131 nan 8.270 nan 0.000 0.441 239 V N 1.954 121.858 119.914 -0.017 0.000 2.307 239 V HA -0.109 4.012 4.120 0.002 0.000 0.245 239 V C 1.426 177.422 176.094 -0.163 0.000 1.045 239 V CA 0.991 63.229 62.300 -0.104 0.000 1.024 239 V CB -0.415 31.331 31.823 -0.128 0.000 0.651 239 V HN 0.099 nan 8.190 nan 0.000 0.449 240 L N 1.861 123.031 121.223 -0.088 0.000 2.416 240 L HA 0.131 4.472 4.340 0.002 0.000 0.272 240 L C -0.930 175.757 176.870 -0.305 0.000 1.161 240 L CA -1.189 53.564 54.840 -0.145 0.000 0.845 240 L CB 0.082 42.115 42.059 -0.043 0.000 1.119 240 L HN 0.112 nan 8.230 nan 0.000 0.464 241 P HA -0.109 nan 4.420 nan 0.000 0.216 241 P C 0.217 177.269 177.300 -0.413 0.000 1.153 241 P CA 1.214 63.788 63.100 -0.877 0.000 0.848 241 P CB 0.226 31.707 31.700 -0.366 0.000 0.787 242 L N -0.273 120.870 121.223 -0.134 0.000 2.312 242 L HA 0.442 4.783 4.340 0.002 0.000 0.281 242 L C 0.389 177.350 176.870 0.152 0.000 1.070 242 L CA -0.747 54.097 54.840 0.005 0.000 0.805 242 L CB 1.793 43.899 42.059 0.078 0.000 1.174 242 L HN -0.237 nan 8.230 nan 0.000 0.434 243 V N 3.412 123.398 119.914 0.119 0.000 2.864 243 V HA 0.438 4.559 4.120 0.002 0.000 0.314 243 V C -0.243 175.944 176.094 0.156 0.000 1.073 243 V CA -0.648 61.752 62.300 0.168 0.000 0.956 243 V CB 2.772 34.595 31.823 -0.000 0.000 1.023 243 V HN 0.411 nan 8.190 nan 0.000 0.435 244 V N 4.495 124.450 119.914 0.068 0.000 2.455 244 V HA 0.324 4.445 4.120 0.002 0.000 0.273 244 V C 0.467 176.614 176.094 0.087 0.000 1.045 244 V CA 0.236 62.563 62.300 0.045 0.000 0.976 244 V CB 1.107 32.859 31.823 -0.119 0.000 0.993 244 V HN 0.970 nan 8.190 nan 0.000 0.475 245 T N 3.966 118.574 114.554 0.091 0.000 2.855 245 T HA 0.412 4.763 4.350 0.002 0.000 0.281 245 T C -0.019 174.705 174.700 0.039 0.000 1.007 245 T CA -0.192 61.965 62.100 0.094 0.000 1.009 245 T CB 1.263 70.206 68.868 0.124 0.000 0.983 245 T HN 0.746 nan 8.240 nan 0.000 0.455 246 T N 4.085 118.658 114.554 0.032 0.000 2.882 246 T HA 0.602 4.953 4.350 0.002 0.000 0.287 246 T C -0.496 174.219 174.700 0.025 0.000 0.992 246 T CA -0.370 61.732 62.100 0.004 0.000 1.076 246 T CB 0.467 69.332 68.868 -0.006 0.000 0.961 246 T HN 0.544 nan 8.240 nan 0.000 0.490 247 I N 2.421 123.001 120.570 0.017 0.000 2.498 247 I HA 0.461 4.632 4.170 0.002 0.000 0.290 247 I C 0.105 176.247 176.117 0.042 0.000 1.032 247 I CA -1.010 60.319 61.300 0.049 0.000 1.073 247 I CB 1.354 39.411 38.000 0.096 0.000 1.251 247 I HN 0.488 nan 8.210 nan 0.000 0.426 248 R N 4.223 124.750 120.500 0.044 0.000 2.734 248 R HA 0.194 4.535 4.340 0.002 0.000 0.266 248 R C 1.300 177.632 176.300 0.054 0.000 1.044 248 R CA 0.679 56.802 56.100 0.038 0.000 1.128 248 R CB 0.776 31.095 30.300 0.031 0.000 1.010 248 R HN 0.880 nan 8.270 nan 0.000 0.461 249 A N 2.556 125.403 122.820 0.045 0.000 1.881 249 A HA -0.222 4.099 4.320 0.002 0.000 0.219 249 A C 2.082 179.705 177.584 0.065 0.000 1.215 249 A CA 2.235 54.306 52.037 0.057 0.000 0.648 249 A CB -1.338 17.694 19.000 0.054 0.000 0.832 249 A HN 0.914 nan 8.150 nan 0.000 0.455 250 G N -1.321 107.506 108.800 0.045 0.000 2.534 250 G HA2 -0.055 3.906 3.960 0.002 0.000 0.217 250 G HA3 -0.055 3.906 3.960 0.002 0.000 0.217 250 G C 0.853 175.772 174.900 0.032 0.000 1.128 250 G CA 1.142 46.255 45.100 0.022 0.000 0.784 250 G HN 0.502 nan 8.290 nan 0.000 0.542 251 D N -0.552 119.886 120.400 0.063 0.000 2.289 251 D HA 0.046 4.687 4.640 0.002 0.000 0.207 251 D C 0.744 177.094 176.300 0.083 0.000 0.966 251 D CA -0.353 53.681 54.000 0.057 0.000 0.868 251 D CB -0.048 40.788 40.800 0.060 0.000 0.943 251 D HN 0.276 nan 8.370 nan 0.000 0.514 252 F N 2.202 122.153 119.950 0.000 0.000 2.518 252 F HA 0.245 4.773 4.527 0.002 0.000 0.359 252 F C 0.287 176.079 175.800 -0.013 0.000 1.118 252 F CA -0.113 57.896 58.000 0.014 0.000 1.287 252 F CB 0.478 39.506 39.000 0.046 0.000 1.132 252 F HN -0.356 nan 8.300 nan 0.000 0.587 253 R N 6.390 126.196 120.500 -1.156 0.000 2.574 253 R HA 0.230 4.571 4.340 0.002 0.000 0.288 253 R C 0.446 176.066 176.300 -1.133 0.000 1.004 253 R CA -0.829 54.736 56.100 -0.891 0.000 0.895 253 R CB 1.479 31.537 30.300 -0.404 0.000 1.191 253 R HN 0.677 nan 8.270 nan 0.000 0.444 254 L N 2.402 123.183 121.223 -0.737 0.000 2.085 254 L HA -0.249 4.093 4.340 0.002 0.000 0.218 254 L C 1.975 178.756 176.870 -0.148 0.000 1.080 254 L CA 2.002 56.632 54.840 -0.350 0.000 0.776 254 L CB -0.415 41.515 42.059 -0.215 0.000 0.891 254 L HN 0.679 nan 8.230 nan 0.000 0.437 255 E N -1.660 118.445 120.200 -0.158 0.000 2.463 255 E HA -0.125 4.226 4.350 0.002 0.000 0.191 255 E C 1.729 178.336 176.600 0.011 0.000 1.083 255 E CA 0.194 56.576 56.400 -0.031 0.000 0.872 255 E CB -0.407 29.271 29.700 -0.036 0.000 0.966 255 E HN 0.510 nan 8.360 nan 0.000 0.491 256 M N -0.127 119.464 119.600 -0.016 0.000 2.492 256 M HA 0.025 4.506 4.480 0.002 0.000 0.262 256 M C 0.357 176.780 176.300 0.206 0.000 1.090 256 M CA 0.251 55.601 55.300 0.084 0.000 1.110 256 M CB -0.164 32.493 32.600 0.095 0.000 1.407 256 M HN 0.053 nan 8.290 nan 0.000 0.470 257 Y N 1.054 121.444 120.300 0.149 0.000 2.620 257 Y HA 0.234 4.784 4.550 0.001 0.000 0.330 257 Y C 0.666 176.628 175.900 0.103 0.000 1.186 257 Y CA -0.245 57.951 58.100 0.160 0.000 1.467 257 Y CB 0.595 39.155 38.460 0.166 0.000 1.262 257 Y HN 0.013 nan 8.280 nan 0.000 0.550 258 G N 6.769 115.438 108.800 -0.217 0.000 2.873 258 G HA2 0.450 4.411 3.960 0.002 0.000 0.340 258 G HA3 0.450 4.411 3.960 0.002 0.000 0.340 258 G C -1.350 173.496 174.900 -0.089 0.000 1.171 258 G CA -0.333 44.577 45.100 -0.316 0.000 1.113 258 G HN 0.790 nan 8.290 nan 0.000 0.471 259 V N 1.296 121.211 119.914 0.003 0.000 2.513 259 V HA 0.648 4.769 4.120 0.002 0.000 0.299 259 V C 0.430 176.554 176.094 0.049 0.000 1.035 259 V CA -1.465 60.851 62.300 0.026 0.000 0.889 259 V CB 0.880 32.725 31.823 0.036 0.000 0.988 259 V HN 0.631 nan 8.190 nan 0.000 0.440 260 C N 6.859 126.191 119.300 0.053 0.000 2.632 260 C HA 0.363 4.824 4.460 0.002 0.000 0.415 260 C C 2.092 177.140 174.990 0.095 0.000 1.332 260 C CA -0.312 58.755 59.018 0.081 0.000 1.874 260 C CB 0.215 28.007 27.740 0.087 0.000 2.596 260 C HN 1.095 nan 8.230 nan 0.000 0.590 261 R N 2.717 123.286 120.500 0.115 0.000 2.091 261 R HA -0.132 4.209 4.340 0.002 0.000 0.238 261 R C 1.663 178.031 176.300 0.113 0.000 1.136 261 R CA 2.133 58.300 56.100 0.111 0.000 0.959 261 R CB -0.986 29.388 30.300 0.124 0.000 0.856 261 R HN 0.966 nan 8.270 nan 0.000 0.437 262 Y N 0.561 120.879 120.300 0.031 0.000 2.070 262 Y HA -0.286 4.265 4.550 0.002 0.000 0.279 262 Y C 2.610 178.519 175.900 0.015 0.000 1.134 262 Y CA 2.243 60.354 58.100 0.019 0.000 1.113 262 Y CB -0.373 38.091 38.460 0.006 0.000 0.981 262 Y HN 0.283 nan 8.280 nan 0.000 0.487 263 C N -0.323 119.076 119.300 0.166 0.000 2.799 263 C HA 0.424 4.885 4.460 0.002 0.000 0.267 263 C C 1.242 176.245 174.990 0.022 0.000 1.257 263 C CA 0.049 59.115 59.018 0.079 0.000 1.702 263 C CB -0.275 27.589 27.740 0.207 0.000 1.934 263 C HN 0.656 nan 8.230 nan 0.000 0.594 264 R N 0.104 120.621 120.500 0.028 0.000 3.994 264 R HA -0.146 4.195 4.340 0.002 0.000 0.403 264 R C -0.218 176.097 176.300 0.025 0.000 1.126 264 R CA 1.132 57.242 56.100 0.017 0.000 1.143 264 R CB -2.238 28.057 30.300 -0.008 0.000 1.695 264 R HN 0.687 nan 8.270 nan 0.000 0.555 265 K N 0.586 121.008 120.400 0.037 0.000 2.098 265 K HA 0.435 4.756 4.320 0.002 0.000 0.244 265 K C 0.968 177.585 176.600 0.028 0.000 1.014 265 K CA 0.215 56.521 56.287 0.032 0.000 0.917 265 K CB 0.664 33.187 32.500 0.038 0.000 1.072 265 K HN 0.135 nan 8.250 nan 0.000 0.477 266 G N 0.523 109.336 108.800 0.022 0.000 2.544 266 G HA2 0.039 4.000 3.960 0.002 0.000 0.242 266 G HA3 0.039 4.000 3.960 0.002 0.000 0.242 266 G C 0.306 175.210 174.900 0.006 0.000 1.247 266 G CA -0.379 44.729 45.100 0.012 0.000 0.840 266 G HN 0.536 nan 8.290 nan 0.000 0.578 267 M N 1.177 120.768 119.600 -0.015 0.000 2.530 267 M HA 0.088 4.569 4.480 0.002 0.000 0.231 267 M C 1.243 177.532 176.300 -0.019 0.000 1.180 267 M CA 0.054 55.342 55.300 -0.021 0.000 0.985 267 M CB 0.261 32.828 32.600 -0.055 0.000 1.623 267 M HN 0.764 nan 8.290 nan 0.000 0.475 268 D N -0.381 120.015 120.400 -0.006 0.000 2.323 268 D HA -0.035 4.606 4.640 0.002 0.000 0.218 268 D C 1.542 177.849 176.300 0.012 0.000 0.973 268 D CA 0.680 54.681 54.000 0.003 0.000 0.890 268 D CB -0.400 40.405 40.800 0.009 0.000 1.011 268 D HN 0.186 nan 8.370 nan 0.000 0.499 269 V N 1.886 121.809 119.914 0.016 0.000 2.232 269 V HA -0.167 3.954 4.120 0.002 0.000 0.237 269 V C 1.952 178.060 176.094 0.024 0.000 1.035 269 V CA 1.026 63.339 62.300 0.021 0.000 0.988 269 V CB -0.962 30.876 31.823 0.024 0.000 0.636 269 V HN 0.523 nan 8.190 nan 0.000 0.456 270 C N 1.509 120.826 119.300 0.028 0.000 2.538 270 C HA 0.430 4.891 4.460 0.002 0.000 0.408 270 C C 1.643 176.646 174.990 0.022 0.000 1.421 270 C CA 0.521 59.557 59.018 0.032 0.000 1.642 270 C CB -0.907 26.860 27.740 0.044 0.000 2.553 270 C HN 1.139 nan 8.230 nan 0.000 0.604 271 G N 3.939 112.751 108.800 0.019 0.000 2.541 271 G HA2 -0.258 3.703 3.960 0.002 0.000 0.201 271 G HA3 -0.258 3.703 3.960 0.002 0.000 0.201 271 G C 1.005 175.917 174.900 0.020 0.000 1.026 271 G CA 0.737 45.846 45.100 0.014 0.000 0.687 271 G HN 1.437 nan 8.290 nan 0.000 0.492 272 T N -0.310 114.259 114.554 0.025 0.000 2.643 272 T HA 0.253 4.604 4.350 0.002 0.000 0.264 272 T C 1.505 176.233 174.700 0.046 0.000 1.045 272 T CA 2.116 64.234 62.100 0.030 0.000 1.155 272 T CB -0.264 68.621 68.868 0.028 0.000 0.863 272 T HN 0.627 nan 8.240 nan 0.000 0.420 273 S N 0.026 115.759 115.700 0.056 0.000 2.687 273 S HA 0.385 4.856 4.470 0.002 0.000 0.283 273 S C -0.562 174.107 174.600 0.115 0.000 1.170 273 S CA -0.733 57.520 58.200 0.087 0.000 1.008 273 S CB 0.949 64.197 63.200 0.080 0.000 1.026 273 S HN 0.665 nan 8.310 nan 0.000 0.541 274 H N 1.597 120.693 119.070 0.043 0.000 2.864 274 H HA 0.134 4.691 4.556 0.002 0.000 0.281 274 H C 0.797 176.108 175.328 -0.028 0.000 1.093 274 H CA -0.546 55.510 56.048 0.013 0.000 1.453 274 H CB 0.414 30.193 29.762 0.029 0.000 1.462 274 H HN 0.403 nan 8.280 nan 0.000 0.480 275 Q N 3.446 123.373 119.800 0.212 0.000 2.482 275 Q HA -0.051 4.290 4.340 0.002 0.000 0.209 275 Q C 0.075 176.107 176.000 0.052 0.000 0.961 275 Q CA 0.889 56.743 55.803 0.086 0.000 0.945 275 Q CB 0.546 29.279 28.738 -0.009 0.000 1.012 275 Q HN 0.800 nan 8.270 nan 0.000 0.515 276 Q N -0.024 119.870 119.800 0.156 0.000 2.248 276 Q HA 0.156 4.497 4.340 0.002 0.000 0.324 276 Q C -0.841 174.868 176.000 -0.485 0.000 0.867 276 Q CA -0.144 55.597 55.803 -0.102 0.000 1.101 276 Q CB 1.039 29.727 28.738 -0.083 0.000 1.328 276 Q HN 0.007 nan 8.270 nan 0.000 0.408 277 T N 4.363 118.479 114.554 -0.729 0.000 2.750 277 T HA 0.010 4.361 4.350 0.002 0.000 0.277 277 T C -2.055 172.096 174.700 -0.914 0.000 0.996 277 T CA -0.272 61.213 62.100 -1.024 0.000 1.195 277 T CB 0.156 68.552 68.868 -0.787 0.000 0.963 277 T HN 0.174 nan 8.240 nan 0.000 0.516 278 P HA 0.151 nan 4.420 nan 0.000 0.230 278 P C 0.357 177.144 177.300 -0.855 0.000 1.791 278 P CA -0.166 62.493 63.100 -0.735 0.000 1.020 278 P CB -0.243 31.040 31.700 -0.696 0.000 1.977 279 H N 1.223 120.029 119.070 -0.441 0.000 2.394 279 H HA -0.187 4.370 4.556 0.002 0.000 0.297 279 H C 1.825 176.979 175.328 -0.290 0.000 1.113 279 H CA 1.900 57.773 56.048 -0.291 0.000 1.277 279 H CB -0.023 29.652 29.762 -0.146 0.000 1.370 279 H HN 0.426 nan 8.280 nan 0.000 0.506 280 D N 0.653 120.946 120.400 -0.179 0.000 2.309 280 D HA -0.150 4.491 4.640 0.002 0.000 0.212 280 D C 1.714 177.870 176.300 -0.240 0.000 0.968 280 D CA 0.809 54.708 54.000 -0.168 0.000 0.882 280 D CB -0.140 40.574 40.800 -0.143 0.000 0.918 280 D HN 0.447 nan 8.370 nan 0.000 0.503 281 L N -0.767 120.211 121.223 -0.408 0.000 2.416 281 L HA -0.000 4.341 4.340 0.002 0.000 0.216 281 L C 0.970 177.666 176.870 -0.291 0.000 1.098 281 L CA 0.220 54.818 54.840 -0.403 0.000 0.840 281 L CB 0.088 41.821 42.059 -0.542 0.000 0.981 281 L HN -0.057 nan 8.230 nan 0.000 0.462 282 Y N -0.583 119.493 120.300 -0.374 0.000 2.583 282 Y HA 0.133 4.684 4.550 0.002 0.000 0.294 282 Y C 1.661 177.485 175.900 -0.127 0.000 1.170 282 Y CA -0.427 57.367 58.100 -0.510 0.000 1.265 282 Y CB -0.343 37.659 38.460 -0.764 0.000 1.119 282 Y HN 0.006 nan 8.280 nan 0.000 0.522 283 K N -0.319 120.096 120.400 0.024 0.000 2.370 283 K HA 0.057 4.378 4.320 0.002 0.000 0.194 283 K C 0.546 177.158 176.600 0.020 0.000 1.070 283 K CA 0.083 56.385 56.287 0.026 0.000 0.998 283 K CB 0.407 32.895 32.500 -0.021 0.000 0.911 283 K HN -0.068 nan 8.250 nan 0.000 0.533 284 N N 2.273 120.969 118.700 -0.006 0.000 3.083 284 N HA -0.039 4.702 4.740 0.002 0.000 0.260 284 N C -0.113 175.425 175.510 0.046 0.000 1.163 284 N CA -0.107 52.936 53.050 -0.011 0.000 1.060 284 N CB 0.360 38.795 38.487 -0.087 0.000 1.345 284 N HN 0.148 nan 8.380 nan 0.000 0.515 285 E N 0.297 120.535 120.200 0.063 0.000 2.461 285 E HA -0.121 4.230 4.350 0.002 0.000 0.196 285 E C 0.077 176.703 176.600 0.044 0.000 1.129 285 E CA 0.446 56.889 56.400 0.071 0.000 0.902 285 E CB 0.194 29.929 29.700 0.059 0.000 0.963 285 E HN 0.392 nan 8.360 nan 0.000 0.503 286 E N 0.818 121.040 120.200 0.037 0.000 2.473 286 E HA 0.016 4.367 4.350 0.002 0.000 0.204 286 E C -0.318 176.309 176.600 0.046 0.000 0.994 286 E CA 0.164 56.582 56.400 0.030 0.000 0.945 286 E CB 0.520 30.231 29.700 0.019 0.000 0.990 286 E HN 0.089 nan 8.360 nan 0.000 0.493 287 D N 0.689 121.127 120.400 0.065 0.000 2.772 287 D HA 0.197 4.838 4.640 0.002 0.000 0.326 287 D C -2.650 173.752 176.300 0.170 0.000 1.207 287 D CA -1.957 52.109 54.000 0.111 0.000 0.777 287 D CB 0.604 41.479 40.800 0.126 0.000 1.169 287 D HN 0.007 nan 8.370 nan 0.000 0.506 288 P HA 0.316 nan 4.420 nan 0.000 0.276 288 P C -0.218 177.251 177.300 0.281 0.000 1.252 288 P CA -0.686 62.555 63.100 0.235 0.000 0.802 288 P CB 1.028 32.826 31.700 0.163 0.000 1.035 289 I N 1.982 122.746 120.570 0.323 0.000 2.291 289 I HA 0.095 4.266 4.170 0.002 0.000 0.290 289 I C 1.678 177.863 176.117 0.113 0.000 1.050 289 I CA -0.321 61.116 61.300 0.229 0.000 1.245 289 I CB -0.429 37.563 38.000 -0.014 0.000 1.405 289 I HN 0.575 nan 8.210 nan 0.000 0.478 290 H N 7.875 126.989 119.070 0.073 0.000 2.319 290 H HA -0.254 4.303 4.556 0.002 0.000 0.299 290 H C 1.824 177.195 175.328 0.071 0.000 1.092 290 H CA 2.527 58.604 56.048 0.049 0.000 1.302 290 H CB -0.160 29.641 29.762 0.064 0.000 1.373 290 H HN 0.571 nan 8.280 nan 0.000 0.497 291 F N -0.251 119.648 119.950 -0.085 0.000 2.171 291 F HA 0.028 4.556 4.527 0.002 0.000 0.300 291 F C 2.471 178.332 175.800 0.101 0.000 1.090 291 F CA 0.996 58.926 58.000 -0.117 0.000 1.293 291 F CB -0.933 37.970 39.000 -0.162 0.000 1.013 291 F HN 0.239 nan 8.300 nan 0.000 0.486 292 A N 0.987 123.601 122.820 -0.343 0.000 1.898 292 A HA -0.116 4.205 4.320 0.002 0.000 0.216 292 A C 2.354 180.002 177.584 0.108 0.000 1.181 292 A CA 1.572 53.655 52.037 0.077 0.000 0.620 292 A CB -0.761 18.218 19.000 -0.035 0.000 0.819 292 A HN 0.452 nan 8.150 nan 0.000 0.442 293 K N -0.330 120.011 120.400 -0.098 0.000 2.002 293 K HA -0.151 4.170 4.320 0.002 0.000 0.209 293 K C 1.796 178.276 176.600 -0.201 0.000 1.048 293 K CA 1.850 57.958 56.287 -0.297 0.000 0.930 293 K CB -0.478 31.805 32.500 -0.362 0.000 0.714 293 K HN 0.639 nan 8.250 nan 0.000 0.438 294 I N -0.367 120.091 120.570 -0.187 0.000 2.454 294 I HA -0.173 3.998 4.170 0.002 0.000 0.254 294 I C 2.105 178.134 176.117 -0.145 0.000 1.156 294 I CA 1.344 62.549 61.300 -0.157 0.000 1.433 294 I CB -0.360 37.525 38.000 -0.192 0.000 1.082 294 I HN -0.030 nan 8.210 nan 0.000 0.432 295 A N 0.859 123.610 122.820 -0.115 0.000 2.178 295 A HA 0.453 4.774 4.320 0.002 0.000 0.211 295 A C 1.970 179.326 177.584 -0.380 0.000 1.157 295 A CA 0.577 52.458 52.037 -0.260 0.000 0.780 295 A CB -0.752 18.136 19.000 -0.187 0.000 0.828 295 A HN 0.710 nan 8.150 nan 0.000 0.476 296 G N -1.991 106.653 108.800 -0.260 0.000 2.149 296 G HA2 -0.330 3.631 3.960 0.002 0.000 0.235 296 G HA3 -0.330 3.631 3.960 0.002 0.000 0.235 296 G C 0.451 175.217 174.900 -0.224 0.000 1.018 296 G CA 0.532 45.487 45.100 -0.241 0.000 0.728 296 G HN 0.527 nan 8.290 nan 0.000 0.508 297 Y N -0.995 119.291 120.300 -0.024 0.000 2.373 297 Y HA 0.284 4.835 4.550 0.002 0.000 0.293 297 Y C 1.472 177.364 175.900 -0.014 0.000 1.129 297 Y CA 1.652 59.768 58.100 0.027 0.000 1.226 297 Y CB 0.069 38.589 38.460 0.100 0.000 1.000 297 Y HN 0.801 nan 8.280 nan 0.000 0.549 298 Y N 0.000 120.142 120.300 -0.263 0.000 2.660 298 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 298 Y CA 0.000 57.912 58.100 -0.314 0.000 1.940 298 Y CB 0.000 38.066 38.460 -0.656 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758