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 3ae5_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.306 177.300 0.011 0.000 1.155 9 P CA 0.000 63.107 63.100 0.012 0.000 0.800 9 P CB 0.000 31.706 31.700 0.010 0.000 0.726 10 R N 2.270 122.779 120.500 0.014 0.000 2.659 10 R HA 0.486 4.825 4.340 -0.001 0.000 0.290 10 R C -1.315 174.995 176.300 0.016 0.000 1.253 10 R CA -0.487 55.620 56.100 0.011 0.000 1.010 10 R CB 0.654 30.960 30.300 0.011 0.000 1.236 10 R HN 0.385 nan 8.270 nan 0.000 0.413 11 I N 2.657 123.232 120.570 0.009 0.000 2.525 11 I HA 0.524 4.693 4.170 -0.001 0.000 0.301 11 I C -0.229 175.880 176.117 -0.013 0.000 0.992 11 I CA -0.693 60.614 61.300 0.013 0.000 1.162 11 I CB 1.635 39.643 38.000 0.013 0.000 1.332 11 I HN 0.333 nan 8.210 nan 0.000 0.458 12 K N 3.923 124.315 120.400 -0.014 0.000 2.426 12 K HA 0.618 4.937 4.320 -0.001 0.000 0.251 12 K C -1.433 175.053 176.600 -0.190 0.000 0.941 12 K CA -0.725 55.484 56.287 -0.130 0.000 0.808 12 K CB 1.599 34.010 32.500 -0.148 0.000 1.265 12 K HN 0.493 nan 8.250 nan 0.000 0.432 13 K N 2.727 122.920 120.400 -0.344 0.000 2.182 13 K HA 0.488 4.807 4.320 -0.001 0.000 0.262 13 K C -1.100 175.202 176.600 -0.496 0.000 0.957 13 K CA -0.530 55.604 56.287 -0.255 0.000 0.842 13 K CB 1.142 33.559 32.500 -0.139 0.000 1.099 13 K HN 0.340 nan 8.250 nan 0.000 0.438 14 F N 1.159 121.139 119.950 0.051 0.000 2.536 14 F HA 0.415 4.941 4.527 -0.001 0.000 0.322 14 F C -0.181 175.656 175.800 0.061 0.000 1.144 14 F CA -0.913 57.123 58.000 0.059 0.000 0.924 14 F CB 1.988 41.038 39.000 0.084 0.000 1.181 14 F HN 0.487 nan 8.300 nan 0.000 0.438 15 A N 5.468 128.384 122.820 0.161 0.000 2.249 15 A HA 0.833 5.152 4.320 -0.001 0.000 0.314 15 A C -0.724 176.863 177.584 0.005 0.000 1.290 15 A CA -0.428 51.641 52.037 0.054 0.000 0.893 15 A CB 0.247 19.247 19.000 -0.000 0.000 1.165 15 A HN 0.763 nan 8.150 nan 0.000 0.530 16 I N 1.846 122.434 120.570 0.029 0.000 2.509 16 I HA 0.201 4.371 4.170 -0.001 0.000 0.293 16 I C -0.683 175.403 176.117 -0.051 0.000 1.020 16 I CA -0.795 60.504 61.300 -0.001 0.000 1.088 16 I CB 1.899 39.986 38.000 0.145 0.000 1.267 16 I HN 0.749 nan 8.210 nan 0.000 0.430 17 Y N 6.842 126.994 120.300 -0.247 0.000 2.569 17 Y HA 0.199 4.748 4.550 -0.001 0.000 0.332 17 Y C -0.224 175.645 175.900 -0.052 0.000 1.120 17 Y CA 0.226 58.236 58.100 -0.150 0.000 1.416 17 Y CB 0.207 38.613 38.460 -0.091 0.000 1.210 17 Y HN 0.390 nan 8.280 nan 0.000 0.528 18 R N 5.818 126.041 120.500 -0.462 0.000 2.561 18 R HA 0.246 4.585 4.340 -0.001 0.000 0.297 18 R C -2.090 174.020 176.300 -0.317 0.000 0.969 18 R CA -0.854 55.051 56.100 -0.324 0.000 0.879 18 R CB 1.584 31.658 30.300 -0.377 0.000 1.178 18 R HN 0.901 nan 8.270 nan 0.000 0.445 19 W N 2.992 124.146 121.300 -0.243 0.000 3.216 19 W HA 0.220 4.879 4.660 -0.001 0.000 0.335 19 W C -1.452 175.060 176.519 -0.011 0.000 1.077 19 W CA -0.656 56.614 57.345 -0.124 0.000 1.252 19 W CB 1.320 30.735 29.460 -0.075 0.000 1.312 19 W HN 0.471 nan 8.180 nan 0.000 0.446 20 D N 6.757 126.831 120.400 -0.543 0.000 2.274 20 D HA 0.432 5.071 4.640 -0.001 0.000 0.239 20 D C -1.574 174.121 176.300 -1.008 0.000 1.104 20 D CA -2.030 51.622 54.000 -0.579 0.000 0.840 20 D CB 2.475 43.115 40.800 -0.267 0.000 1.100 20 D HN 0.089 nan 8.370 nan 0.000 0.477 21 P HA 0.082 nan 4.420 nan 0.000 0.245 21 P C 0.314 177.396 177.300 -0.364 0.000 1.206 21 P CA 0.283 62.861 63.100 -0.871 0.000 0.781 21 P CB 0.551 31.866 31.700 -0.640 0.000 0.994 22 D N 0.091 120.323 120.400 -0.280 0.000 2.120 22 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 22 D C 0.869 177.100 176.300 -0.115 0.000 0.972 22 D CA 0.866 54.776 54.000 -0.151 0.000 0.837 22 D CB 0.025 40.754 40.800 -0.118 0.000 0.989 22 D HN 0.179 nan 8.370 nan 0.000 0.469 23 K N 2.053 122.376 120.400 -0.129 0.000 2.349 23 K HA 0.097 4.416 4.320 -0.001 0.000 0.289 23 K C -0.611 175.952 176.600 -0.061 0.000 1.064 23 K CA -0.013 56.226 56.287 -0.079 0.000 0.947 23 K CB 0.648 33.108 32.500 -0.067 0.000 1.007 23 K HN -0.164 nan 8.250 nan 0.000 0.478 24 T N 2.425 116.965 114.554 -0.023 0.000 2.919 24 T HA 0.232 4.582 4.350 -0.001 0.000 0.302 24 T C 1.113 175.832 174.700 0.033 0.000 1.031 24 T CA 0.441 62.550 62.100 0.015 0.000 1.127 24 T CB 1.145 70.026 68.868 0.021 0.000 0.952 24 T HN 0.875 nan 8.240 nan 0.000 0.540 25 G N 2.306 111.149 108.800 0.071 0.000 2.199 25 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 25 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 25 G C 0.099 175.055 174.900 0.094 0.000 0.982 25 G CA -0.009 45.137 45.100 0.076 0.000 0.632 25 G HN 0.805 nan 8.290 nan 0.000 0.529 26 D N 2.097 122.554 120.400 0.095 0.000 2.367 26 D HA 0.256 4.895 4.640 -0.001 0.000 0.255 26 D C 1.081 177.550 176.300 0.281 0.000 1.300 26 D CA 0.205 54.274 54.000 0.115 0.000 0.959 26 D CB -0.032 40.780 40.800 0.019 0.000 1.064 26 D HN 0.672 nan 8.370 nan 0.000 0.509 27 K N 2.730 123.274 120.400 0.241 0.000 2.185 27 K HA 0.455 4.774 4.320 -0.001 0.000 0.271 27 K C -2.546 174.234 176.600 0.301 0.000 1.013 27 K CA -1.709 54.733 56.287 0.258 0.000 0.943 27 K CB 0.388 32.969 32.500 0.136 0.000 0.998 27 K HN 0.025 nan 8.250 nan 0.000 0.468 28 P HA -0.070 nan 4.420 nan 0.000 0.260 28 P C -0.915 176.378 177.300 -0.010 0.000 1.185 28 P CA 0.542 63.621 63.100 -0.035 0.000 0.763 28 P CB 0.175 31.751 31.700 -0.207 0.000 0.776 29 H N 2.277 121.262 119.070 -0.141 0.000 2.949 29 H HA 0.609 5.165 4.556 -0.001 0.000 0.310 29 H C -0.928 174.338 175.328 -0.103 0.000 1.405 29 H CA -1.036 54.964 56.048 -0.080 0.000 1.253 29 H CB 0.845 30.586 29.762 -0.035 0.000 1.932 29 H HN 0.088 nan 8.280 nan 0.000 0.602 30 M N 1.158 120.761 119.600 0.005 0.000 2.436 30 M HA 0.352 4.831 4.480 -0.001 0.000 0.331 30 M C -0.515 175.773 176.300 -0.019 0.000 1.135 30 M CA -0.444 54.820 55.300 -0.060 0.000 0.987 30 M CB 1.849 34.450 32.600 0.002 0.000 1.687 30 M HN 0.710 nan 8.290 nan 0.000 0.445 31 Q N 0.942 120.678 119.800 -0.106 0.000 2.323 31 Q HA 0.551 4.890 4.340 -0.001 0.000 0.271 31 Q C -1.283 174.460 176.000 -0.427 0.000 1.048 31 Q CA -0.335 55.338 55.803 -0.216 0.000 0.792 31 Q CB 2.175 30.795 28.738 -0.197 0.000 1.280 31 Q HN 0.750 nan 8.270 nan 0.000 0.441 32 T N 2.882 117.149 114.554 -0.478 0.000 2.875 32 T HA 0.549 4.898 4.350 -0.001 0.000 0.284 32 T C -1.169 173.162 174.700 -0.615 0.000 0.995 32 T CA -0.215 61.660 62.100 -0.374 0.000 1.060 32 T CB 0.421 69.196 68.868 -0.155 0.000 0.967 32 T HN 0.359 nan 8.240 nan 0.000 0.476 33 Y N 0.750 121.106 120.300 0.094 0.000 2.492 33 Y HA 0.457 5.007 4.550 -0.001 0.000 0.346 33 Y C 0.049 176.039 175.900 0.150 0.000 0.997 33 Y CA -1.276 56.887 58.100 0.105 0.000 1.025 33 Y CB 1.775 40.291 38.460 0.094 0.000 1.263 33 Y HN 0.558 nan 8.280 nan 0.000 0.454 34 E N 3.537 123.891 120.200 0.257 0.000 2.210 34 E HA 0.603 4.952 4.350 -0.001 0.000 0.266 34 E C -1.465 175.241 176.600 0.178 0.000 0.883 34 E CA -0.633 55.878 56.400 0.185 0.000 0.761 34 E CB 2.704 32.460 29.700 0.094 0.000 1.156 34 E HN 0.457 nan 8.360 nan 0.000 0.412 35 I N 1.883 122.568 120.570 0.191 0.000 2.656 35 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 35 I C -0.478 175.712 176.117 0.123 0.000 1.144 35 I CA -0.656 60.736 61.300 0.154 0.000 1.038 35 I CB 2.076 40.177 38.000 0.167 0.000 1.244 35 I HN 0.656 nan 8.210 nan 0.000 0.420 36 D N 5.366 125.814 120.400 0.080 0.000 2.390 36 D HA 0.173 4.813 4.640 -0.001 0.000 0.249 36 D C 0.923 177.260 176.300 0.062 0.000 1.144 36 D CA -0.051 53.984 54.000 0.059 0.000 0.880 36 D CB 1.432 42.256 40.800 0.041 0.000 1.182 36 D HN 0.429 nan 8.370 nan 0.000 0.451 37 L N 3.675 124.932 121.223 0.057 0.000 2.395 37 L HA -0.086 4.254 4.340 -0.001 0.000 0.218 37 L C 1.632 178.524 176.870 0.038 0.000 1.130 37 L CA 0.327 55.201 54.840 0.056 0.000 0.826 37 L CB -0.160 41.929 42.059 0.051 0.000 0.941 37 L HN 0.331 nan 8.230 nan 0.000 0.451 38 N N 0.156 118.873 118.700 0.030 0.000 2.396 38 N HA -0.110 4.630 4.740 -0.001 0.000 0.180 38 N C 1.065 176.587 175.510 0.020 0.000 1.028 38 N CA 0.757 53.820 53.050 0.022 0.000 0.893 38 N CB -0.150 38.348 38.487 0.018 0.000 0.967 38 N HN 0.270 nan 8.380 nan 0.000 0.440 39 N N -1.043 117.671 118.700 0.024 0.000 2.280 39 N HA 0.105 4.844 4.740 -0.001 0.000 0.192 39 N C -0.591 174.930 175.510 0.018 0.000 1.109 39 N CA 0.013 53.075 53.050 0.020 0.000 0.855 39 N CB 0.403 38.903 38.487 0.021 0.000 0.974 39 N HN 0.143 nan 8.380 nan 0.000 0.482 40 C N -0.430 118.884 119.300 0.023 0.000 2.779 40 C HA 0.827 5.286 4.460 -0.001 0.000 0.314 40 C C 0.948 175.947 174.990 0.015 0.000 1.231 40 C CA -0.732 58.296 59.018 0.017 0.000 1.652 40 C CB 0.456 28.213 27.740 0.029 0.000 2.198 40 C HN 0.413 nan 8.230 nan 0.000 0.483 41 G N 3.419 112.221 108.800 0.004 0.000 2.606 41 G HA2 0.412 4.371 3.960 -0.001 0.000 0.252 41 G HA3 0.412 4.371 3.960 -0.001 0.000 0.252 41 G C -1.790 173.117 174.900 0.012 0.000 1.206 41 G CA -0.514 44.589 45.100 0.004 0.000 0.861 41 G HN 0.637 nan 8.290 nan 0.000 0.561 42 P HA -0.010 nan 4.420 nan 0.000 0.221 42 P C 0.743 178.056 177.300 0.022 0.000 1.150 42 P CA 0.863 63.975 63.100 0.021 0.000 0.800 42 P CB 0.175 31.883 31.700 0.015 0.000 0.787 43 M N -1.266 118.336 119.600 0.003 0.000 2.283 43 M HA 0.076 4.556 4.480 -0.001 0.000 0.314 43 M C 1.553 177.833 176.300 -0.033 0.000 1.153 43 M CA -0.606 54.689 55.300 -0.009 0.000 1.084 43 M CB 0.353 32.941 32.600 -0.020 0.000 1.468 43 M HN -0.313 nan 8.290 nan 0.000 0.474 44 V N 1.309 121.197 119.914 -0.045 0.000 2.515 44 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 44 V C 2.087 178.051 176.094 -0.218 0.000 1.058 44 V CA 1.085 63.319 62.300 -0.109 0.000 1.064 44 V CB -0.832 30.951 31.823 -0.066 0.000 0.675 44 V HN 0.756 nan 8.190 nan 0.000 0.461 45 L N 0.617 121.739 121.223 -0.168 0.000 2.083 45 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 45 L C 2.145 178.909 176.870 -0.177 0.000 1.083 45 L CA 1.957 56.678 54.840 -0.199 0.000 0.752 45 L CB -0.801 41.197 42.059 -0.102 0.000 0.899 45 L HN 0.315 nan 8.230 nan 0.000 0.433 46 D N -0.130 120.198 120.400 -0.119 0.000 2.149 46 D HA -0.190 4.449 4.640 -0.001 0.000 0.198 46 D C 2.159 178.374 176.300 -0.141 0.000 0.990 46 D CA 1.498 55.444 54.000 -0.090 0.000 0.839 46 D CB -0.171 40.599 40.800 -0.051 0.000 0.948 46 D HN 0.512 nan 8.370 nan 0.000 0.460 47 A N 0.784 123.468 122.820 -0.226 0.000 1.898 47 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 47 A C 2.424 179.752 177.584 -0.427 0.000 1.181 47 A CA 0.773 52.593 52.037 -0.361 0.000 0.620 47 A CB -0.772 17.834 19.000 -0.657 0.000 0.819 47 A HN 0.162 nan 8.150 nan 0.000 0.442 48 L N -0.190 120.741 121.223 -0.486 0.000 2.046 48 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 48 L C 2.404 179.111 176.870 -0.271 0.000 1.077 48 L CA 0.839 55.341 54.840 -0.564 0.000 0.747 48 L CB -0.431 41.034 42.059 -0.990 0.000 0.896 48 L HN 0.325 nan 8.230 nan 0.000 0.432 49 I N 0.077 120.577 120.570 -0.117 0.000 2.226 49 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 49 I C 2.550 178.672 176.117 0.007 0.000 1.100 49 I CA 1.523 62.877 61.300 0.090 0.000 1.374 49 I CB -0.855 37.186 38.000 0.069 0.000 1.057 49 I HN 0.328 nan 8.210 nan 0.000 0.413 50 K N 1.275 121.637 120.400 -0.064 0.000 2.057 50 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 50 K C 2.110 178.671 176.600 -0.065 0.000 1.049 50 K CA 1.667 57.921 56.287 -0.055 0.000 0.931 50 K CB -0.144 32.320 32.500 -0.060 0.000 0.714 50 K HN 0.380 nan 8.250 nan 0.000 0.440 51 I N -0.760 119.733 120.570 -0.129 0.000 2.761 51 I HA -0.045 4.124 4.170 -0.001 0.000 0.261 51 I C 1.869 177.902 176.117 -0.139 0.000 1.198 51 I CA 1.177 62.375 61.300 -0.169 0.000 1.482 51 I CB -0.068 37.718 38.000 -0.357 0.000 1.100 51 I HN -0.056 nan 8.210 nan 0.000 0.445 52 K N 1.544 121.906 120.400 -0.063 0.000 2.062 52 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 52 K C 1.689 178.281 176.600 -0.012 0.000 1.051 52 K CA 1.823 58.113 56.287 0.005 0.000 0.941 52 K CB -0.294 32.295 32.500 0.149 0.000 0.719 52 K HN 0.345 nan 8.250 nan 0.000 0.440 53 N N 0.146 118.841 118.700 -0.007 0.000 2.376 53 N HA -0.018 4.721 4.740 -0.001 0.000 0.177 53 N C 0.932 176.437 175.510 -0.008 0.000 1.024 53 N CA 1.085 54.130 53.050 -0.008 0.000 0.893 53 N CB 0.314 38.800 38.487 -0.003 0.000 0.980 53 N HN 0.419 nan 8.380 nan 0.000 0.439 54 E N -0.709 119.485 120.200 -0.010 0.000 2.280 54 E HA 0.194 4.543 4.350 -0.001 0.000 0.197 54 E C 1.284 177.889 176.600 0.009 0.000 0.913 54 E CA -0.063 56.338 56.400 0.001 0.000 0.995 54 E CB 0.426 30.129 29.700 0.005 0.000 0.991 54 E HN 0.030 nan 8.360 nan 0.000 0.484 55 I N 1.061 121.636 120.570 0.009 0.000 2.270 55 I HA 0.016 4.185 4.170 -0.001 0.000 0.239 55 I C 0.442 176.586 176.117 0.045 0.000 1.080 55 I CA 1.093 62.418 61.300 0.042 0.000 1.383 55 I CB -0.531 37.520 38.000 0.084 0.000 1.097 55 I HN 0.039 nan 8.210 nan 0.000 0.420 56 D N 0.024 120.429 120.400 0.009 0.000 2.602 56 D HA 0.166 4.805 4.640 -0.001 0.000 0.245 56 D C -0.223 176.068 176.300 -0.015 0.000 1.325 56 D CA -0.208 53.805 54.000 0.021 0.000 0.952 56 D CB 1.161 42.012 40.800 0.084 0.000 1.317 56 D HN 0.011 nan 8.370 nan 0.000 0.577 57 S N 1.891 117.587 115.700 -0.008 0.000 3.513 57 S HA 0.261 4.730 4.470 -0.001 0.000 0.209 57 S C 0.364 174.951 174.600 -0.023 0.000 1.446 57 S CA -0.467 57.719 58.200 -0.023 0.000 1.150 57 S CB 0.237 63.421 63.200 -0.026 0.000 1.266 57 S HN 0.384 nan 8.310 nan 0.000 0.502 58 T N 0.346 114.893 114.554 -0.012 0.000 3.041 58 T HA 0.239 4.589 4.350 -0.001 0.000 0.276 58 T C 0.063 174.763 174.700 0.000 0.000 0.948 58 T CA -0.423 61.672 62.100 -0.008 0.000 0.885 58 T CB 0.022 68.897 68.868 0.012 0.000 1.175 58 T HN 0.436 nan 8.240 nan 0.000 0.529 59 L N 3.550 124.777 121.223 0.007 0.000 2.410 59 L HA 0.422 4.762 4.340 -0.001 0.000 0.273 59 L C -0.460 176.436 176.870 0.043 0.000 1.152 59 L CA 0.915 55.788 54.840 0.055 0.000 0.855 59 L CB 0.411 42.500 42.059 0.051 0.000 1.129 59 L HN -0.000 nan 8.230 nan 0.000 0.463 60 T N 6.284 120.889 114.554 0.085 0.000 2.829 60 T HA 0.751 5.101 4.350 -0.001 0.000 0.280 60 T C -0.911 173.875 174.700 0.143 0.000 0.999 60 T CA -0.165 61.922 62.100 -0.023 0.000 0.983 60 T CB 0.859 69.725 68.868 -0.004 0.000 0.968 60 T HN 0.445 nan 8.240 nan 0.000 0.446 61 F N -0.934 119.014 119.950 -0.003 0.000 2.719 61 F HA 0.624 5.150 4.527 -0.001 0.000 0.309 61 F C -0.911 174.890 175.800 0.003 0.000 1.138 61 F CA -1.582 56.419 58.000 0.001 0.000 0.943 61 F CB 1.234 40.222 39.000 -0.020 0.000 1.304 61 F HN 0.230 nan 8.300 nan 0.000 0.445 62 R N 2.534 123.157 120.500 0.206 0.000 2.265 62 R HA 0.623 4.963 4.340 -0.001 0.000 0.314 62 R C -0.503 175.912 176.300 0.193 0.000 1.053 62 R CA -0.822 55.353 56.100 0.124 0.000 0.931 62 R CB 1.186 31.549 30.300 0.104 0.000 1.024 62 R HN 0.831 nan 8.270 nan 0.000 0.457 63 R N 0.697 121.273 120.500 0.127 0.000 2.680 63 R HA 0.438 4.778 4.340 -0.001 0.000 0.269 63 R C -1.114 175.226 176.300 0.066 0.000 1.026 63 R CA -0.647 55.535 56.100 0.136 0.000 0.889 63 R CB 1.755 32.201 30.300 0.243 0.000 1.241 63 R HN 0.613 nan 8.270 nan 0.000 0.463 64 S N -0.018 115.715 115.700 0.056 0.000 5.689 64 S HA -0.006 4.463 4.470 -0.001 0.000 0.127 64 S C 1.363 175.980 174.600 0.029 0.000 1.086 64 S CA 0.554 58.775 58.200 0.034 0.000 1.406 64 S CB -0.810 62.407 63.200 0.028 0.000 2.070 64 S HN 0.833 nan 8.310 nan 0.000 0.631 65 C N 4.407 123.722 119.300 0.026 0.000 2.468 65 C HA 0.386 4.845 4.460 -0.001 0.000 0.277 65 C C 1.446 176.446 174.990 0.017 0.000 1.400 65 C CA 1.002 60.032 59.018 0.019 0.000 1.770 65 C CB -1.915 25.835 27.740 0.017 0.000 1.905 65 C HN 0.926 nan 8.230 nan 0.000 0.519 66 R N 0.976 121.488 120.500 0.020 0.000 3.358 66 R HA -0.285 4.054 4.340 -0.001 0.000 0.248 66 R C 0.334 176.638 176.300 0.007 0.000 0.981 66 R CA 1.770 57.878 56.100 0.013 0.000 0.662 66 R CB -2.714 27.594 30.300 0.014 0.000 1.037 66 R HN 0.822 nan 8.270 nan 0.000 0.460 67 E N -0.713 119.492 120.200 0.008 0.000 2.568 67 E HA 0.164 4.513 4.350 -0.001 0.000 0.220 67 E C 0.788 177.390 176.600 0.003 0.000 0.869 67 E CA 0.314 56.717 56.400 0.005 0.000 1.268 67 E CB 0.680 30.384 29.700 0.008 0.000 1.252 67 E HN 0.632 nan 8.360 nan 0.000 0.606 68 G N 2.034 110.835 108.800 0.003 0.000 2.248 68 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.252 68 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.252 68 G C 0.082 174.981 174.900 -0.001 0.000 1.085 68 G CA 0.411 45.510 45.100 -0.001 0.000 0.845 68 G HN 0.299 nan 8.290 nan 0.000 0.494 69 I N -4.353 116.220 120.570 0.005 0.000 3.064 69 I HA 0.481 4.650 4.170 -0.001 0.000 0.323 69 I C 0.856 176.981 176.117 0.014 0.000 1.501 69 I CA -0.716 60.588 61.300 0.007 0.000 0.890 69 I CB -0.313 37.693 38.000 0.010 0.000 1.602 69 I HN -0.011 nan 8.210 nan 0.000 0.586 70 C N 0.128 119.439 119.300 0.017 0.000 2.638 70 C HA 0.749 5.208 4.460 -0.001 0.000 0.470 70 C C 1.887 176.897 174.990 0.033 0.000 1.382 70 C CA 0.630 59.664 59.018 0.026 0.000 2.604 70 C CB 0.354 28.112 27.740 0.029 0.000 2.937 70 C HN 0.869 nan 8.230 nan 0.000 0.556 71 G N 0.948 109.764 108.800 0.027 0.000 2.144 71 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 71 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 71 G C 0.783 175.706 174.900 0.039 0.000 0.988 71 G CA 0.763 45.878 45.100 0.026 0.000 0.659 71 G HN 0.423 nan 8.290 nan 0.000 0.522 72 S N -0.476 115.252 115.700 0.047 0.000 2.357 72 S HA -0.076 4.393 4.470 -0.001 0.000 0.221 72 S C 2.264 176.903 174.600 0.065 0.000 1.031 72 S CA 1.466 59.704 58.200 0.064 0.000 0.982 72 S CB -0.324 62.916 63.200 0.065 0.000 0.853 72 S HN 1.491 nan 8.310 nan 0.000 0.458 73 C N 2.546 121.876 119.300 0.050 0.000 2.271 73 C HA 0.788 5.248 4.460 -0.001 0.000 0.364 73 C C 0.793 175.785 174.990 0.003 0.000 1.337 73 C CA -1.845 57.197 59.018 0.039 0.000 1.753 73 C CB -2.297 25.455 27.740 0.020 0.000 2.123 73 C HN 0.365 nan 8.230 nan 0.000 0.577 74 A N 2.522 125.342 122.820 0.000 0.000 2.347 74 A HA 0.748 5.067 4.320 -0.001 0.000 0.287 74 A C 0.006 177.575 177.584 -0.025 0.000 1.199 74 A CA -0.023 51.999 52.037 -0.025 0.000 0.851 74 A CB 0.022 18.992 19.000 -0.051 0.000 1.118 74 A HN 0.926 nan 8.150 nan 0.000 0.525 75 M N 1.331 120.918 119.600 -0.023 0.000 2.924 75 M HA 0.473 4.952 4.480 -0.001 0.000 0.271 75 M C -1.044 175.257 176.300 0.002 0.000 1.280 75 M CA -0.946 54.347 55.300 -0.011 0.000 0.813 75 M CB 1.598 34.192 32.600 -0.009 0.000 1.658 75 M HN 0.405 nan 8.290 nan 0.000 0.467 76 N N 1.782 120.500 118.700 0.029 0.000 2.558 76 N HA 0.467 5.207 4.740 -0.001 0.000 0.233 76 N C -1.852 173.722 175.510 0.107 0.000 1.038 76 N CA -0.143 52.941 53.050 0.058 0.000 0.934 76 N CB 0.239 38.757 38.487 0.051 0.000 1.175 76 N HN 0.638 nan 8.380 nan 0.000 0.512 77 I N 2.868 123.482 120.570 0.074 0.000 2.339 77 I HA 0.190 4.359 4.170 -0.001 0.000 0.290 77 I C 0.416 176.586 176.117 0.089 0.000 0.994 77 I CA -0.667 60.685 61.300 0.086 0.000 1.191 77 I CB 0.866 38.898 38.000 0.055 0.000 1.343 77 I HN 0.373 nan 8.210 nan 0.000 0.458 78 N N 5.084 123.854 118.700 0.117 0.000 2.714 78 N HA -0.205 4.535 4.740 -0.001 0.000 0.250 78 N C 0.863 176.415 175.510 0.070 0.000 1.117 78 N CA 1.257 54.362 53.050 0.092 0.000 0.719 78 N CB -1.064 37.461 38.487 0.063 0.000 1.081 78 N HN 1.193 nan 8.380 nan 0.000 0.557 79 G N -2.454 106.389 108.800 0.073 0.000 2.176 79 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.232 79 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.232 79 G C 0.274 175.192 174.900 0.029 0.000 0.986 79 G CA 0.512 45.630 45.100 0.031 0.000 0.643 79 G HN 0.964 nan 8.290 nan 0.000 0.522 80 G N -0.519 108.303 108.800 0.036 0.000 2.481 80 G HA2 0.551 4.510 3.960 -0.001 0.000 0.315 80 G HA3 0.551 4.510 3.960 -0.001 0.000 0.315 80 G C -0.811 174.103 174.900 0.022 0.000 1.231 80 G CA -0.664 44.453 45.100 0.028 0.000 0.968 80 G HN 0.159 nan 8.290 nan 0.000 0.482 81 N N 1.377 120.084 118.700 0.012 0.000 2.500 81 N HA 0.376 5.115 4.740 -0.001 0.000 0.236 81 N C 0.276 175.776 175.510 -0.016 0.000 1.022 81 N CA -0.119 52.928 53.050 -0.004 0.000 0.935 81 N CB 1.624 40.102 38.487 -0.014 0.000 1.147 81 N HN 0.746 nan 8.380 nan 0.000 0.512 82 T N -1.530 113.016 114.554 -0.014 0.000 2.645 82 T HA 0.602 4.951 4.350 -0.001 0.000 0.273 82 T C -0.023 174.664 174.700 -0.021 0.000 0.960 82 T CA -0.762 61.327 62.100 -0.018 0.000 1.051 82 T CB 0.679 69.540 68.868 -0.011 0.000 1.366 82 T HN 0.095 nan 8.240 nan 0.000 0.536 83 L N 1.075 122.286 121.223 -0.020 0.000 2.325 83 L HA 0.643 4.983 4.340 -0.001 0.000 0.279 83 L C 1.693 178.549 176.870 -0.024 0.000 1.054 83 L CA -0.940 53.888 54.840 -0.020 0.000 0.804 83 L CB 1.222 43.272 42.059 -0.016 0.000 1.200 83 L HN 0.983 nan 8.230 nan 0.000 0.436 84 A N 1.250 124.048 122.820 -0.036 0.000 2.014 84 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 84 A C 1.985 179.539 177.584 -0.051 0.000 1.163 84 A CA 1.364 53.365 52.037 -0.060 0.000 0.652 84 A CB -0.730 18.202 19.000 -0.113 0.000 0.808 84 A HN 0.982 nan 8.150 nan 0.000 0.449 85 C N -3.034 116.246 119.300 -0.033 0.000 2.594 85 C HA 0.211 4.671 4.460 -0.001 0.000 0.265 85 C C 2.213 177.194 174.990 -0.014 0.000 1.351 85 C CA 0.917 59.921 59.018 -0.023 0.000 1.744 85 C CB -1.207 26.527 27.740 -0.010 0.000 1.890 85 C HN 0.413 nan 8.230 nan 0.000 0.551 86 T N 0.019 114.565 114.554 -0.014 0.000 3.004 86 T HA 0.119 4.468 4.350 -0.001 0.000 0.243 86 T C 0.831 175.528 174.700 -0.006 0.000 1.020 86 T CA 0.487 62.581 62.100 -0.009 0.000 1.145 86 T CB -0.125 68.737 68.868 -0.011 0.000 0.876 86 T HN 0.351 nan 8.240 nan 0.000 0.449 87 R N 3.048 123.544 120.500 -0.006 0.000 2.438 87 R HA 0.279 4.618 4.340 -0.001 0.000 0.287 87 R C 0.109 176.414 176.300 0.008 0.000 1.077 87 R CA -0.362 55.740 56.100 0.002 0.000 1.034 87 R CB 0.341 30.645 30.300 0.005 0.000 0.993 87 R HN 0.393 nan 8.270 nan 0.000 0.459 88 R N 3.710 124.220 120.500 0.017 0.000 2.598 88 R HA 0.428 4.767 4.340 -0.001 0.000 0.279 88 R C -0.358 175.972 176.300 0.051 0.000 0.984 88 R CA -0.835 55.281 56.100 0.028 0.000 0.999 88 R CB 0.751 31.064 30.300 0.022 0.000 1.114 88 R HN 0.436 nan 8.270 nan 0.000 0.493 89 I N 1.632 122.250 120.570 0.079 0.000 2.683 89 I HA -0.079 4.090 4.170 -0.001 0.000 0.286 89 I C 0.291 176.443 176.117 0.058 0.000 1.175 89 I CA 0.096 61.468 61.300 0.120 0.000 1.429 89 I CB 0.242 38.366 38.000 0.207 0.000 1.371 89 I HN 0.593 nan 8.210 nan 0.000 0.569 90 D N 4.893 125.311 120.400 0.031 0.000 2.363 90 D HA -0.015 4.625 4.640 -0.001 0.000 0.263 90 D C 1.418 177.708 176.300 -0.016 0.000 1.258 90 D CA -0.063 53.938 54.000 0.001 0.000 0.907 90 D CB 0.878 41.671 40.800 -0.011 0.000 1.107 90 D HN 0.666 nan 8.370 nan 0.000 0.495 91 T N 0.985 115.537 114.554 -0.005 0.000 3.052 91 T HA -0.190 4.159 4.350 -0.001 0.000 0.270 91 T C 0.951 175.637 174.700 -0.022 0.000 1.147 91 T CA -0.137 61.958 62.100 -0.008 0.000 1.089 91 T CB -0.367 68.502 68.868 0.001 0.000 0.875 91 T HN 0.258 nan 8.240 nan 0.000 0.541 92 N N 1.152 119.834 118.700 -0.030 0.000 2.434 92 N HA 0.135 4.874 4.740 -0.001 0.000 0.268 92 N C 0.810 176.285 175.510 -0.058 0.000 1.256 92 N CA -0.147 52.882 53.050 -0.036 0.000 0.914 92 N CB 0.173 38.641 38.487 -0.032 0.000 1.088 92 N HN 0.304 nan 8.380 nan 0.000 0.478 93 L N 1.792 122.985 121.223 -0.049 0.000 2.131 93 L HA -0.033 4.306 4.340 -0.001 0.000 0.206 93 L C 1.715 178.544 176.870 -0.068 0.000 1.087 93 L CA 0.691 55.495 54.840 -0.059 0.000 0.767 93 L CB -0.372 41.664 42.059 -0.037 0.000 0.917 93 L HN 0.579 nan 8.230 nan 0.000 0.441 94 D N 0.267 120.637 120.400 -0.051 0.000 2.183 94 D HA -0.162 4.478 4.640 -0.001 0.000 0.203 94 D C 1.056 177.323 176.300 -0.056 0.000 0.969 94 D CA 0.699 54.672 54.000 -0.046 0.000 0.842 94 D CB -0.107 40.674 40.800 -0.030 0.000 0.957 94 D HN 0.123 nan 8.370 nan 0.000 0.484 95 K N 0.589 120.951 120.400 -0.063 0.000 2.276 95 K HA 0.268 4.588 4.320 -0.001 0.000 0.283 95 K C -0.919 175.617 176.600 -0.106 0.000 1.044 95 K CA -0.559 55.689 56.287 -0.065 0.000 0.944 95 K CB 1.651 34.122 32.500 -0.049 0.000 1.012 95 K HN -0.072 nan 8.250 nan 0.000 0.472 96 V N 4.061 123.921 119.914 -0.090 0.000 2.432 96 V HA 0.176 4.296 4.120 -0.001 0.000 0.275 96 V C -0.676 175.358 176.094 -0.099 0.000 1.043 96 V CA -0.190 62.036 62.300 -0.122 0.000 0.925 96 V CB 1.469 33.250 31.823 -0.070 0.000 0.985 96 V HN 0.815 nan 8.190 nan 0.000 0.466 97 S N 7.198 122.795 115.700 -0.172 0.000 2.448 97 S HA 0.374 4.843 4.470 -0.001 0.000 0.279 97 S C -0.236 174.409 174.600 0.075 0.000 1.195 97 S CA -0.395 57.780 58.200 -0.041 0.000 1.051 97 S CB 0.322 63.496 63.200 -0.043 0.000 0.948 97 S HN 0.733 nan 8.310 nan 0.000 0.493 98 K N 2.934 123.387 120.400 0.088 0.000 2.248 98 K HA 0.417 4.736 4.320 -0.001 0.000 0.281 98 K C -0.948 175.693 176.600 0.068 0.000 1.054 98 K CA -0.341 55.992 56.287 0.076 0.000 0.903 98 K CB 0.818 33.443 32.500 0.208 0.000 1.077 98 K HN 0.408 nan 8.250 nan 0.000 0.474 99 I N 3.834 124.350 120.570 -0.090 0.000 2.389 99 I HA 0.282 4.452 4.170 -0.001 0.000 0.288 99 I C -0.926 175.044 176.117 -0.245 0.000 0.999 99 I CA -0.491 60.771 61.300 -0.063 0.000 1.129 99 I CB 0.753 38.735 38.000 -0.030 0.000 1.288 99 I HN 0.447 nan 8.210 nan 0.000 0.444 100 Y N 6.551 126.858 120.300 0.012 0.000 2.570 100 Y HA 0.607 5.156 4.550 -0.001 0.000 0.345 100 Y C -2.300 173.537 175.900 -0.106 0.000 1.014 100 Y CA -2.474 55.591 58.100 -0.058 0.000 1.063 100 Y CB 1.638 40.026 38.460 -0.120 0.000 1.272 100 Y HN 0.354 nan 8.280 nan 0.000 0.477 101 P HA 0.112 nan 4.420 nan 0.000 0.274 101 P C -0.603 176.647 177.300 -0.084 0.000 1.231 101 P CA -0.247 62.813 63.100 -0.065 0.000 0.790 101 P CB 0.915 32.540 31.700 -0.125 0.000 0.951 102 L N 2.696 123.883 121.223 -0.061 0.000 2.653 102 L HA -0.030 4.309 4.340 -0.001 0.000 0.288 102 L C -1.733 175.086 176.870 -0.085 0.000 1.243 102 L CA -1.035 53.769 54.840 -0.060 0.000 0.906 102 L CB -1.037 40.981 42.059 -0.068 0.000 1.154 102 L HN 0.267 nan 8.230 nan 0.000 0.498 103 P HA -0.075 nan 4.420 nan 0.000 0.269 103 P C 0.020 177.247 177.300 -0.122 0.000 1.215 103 P CA 0.016 63.010 63.100 -0.177 0.000 0.780 103 P CB 0.240 31.828 31.700 -0.188 0.000 0.898 104 H N 1.197 120.025 119.070 -0.404 0.000 2.506 104 H HA -0.182 4.373 4.556 -0.001 0.000 0.323 104 H C -1.065 174.160 175.328 -0.172 0.000 1.076 104 H CA 0.776 56.623 56.048 -0.336 0.000 1.108 104 H CB -0.848 28.660 29.762 -0.423 0.000 1.569 104 H HN 0.290 nan 8.280 nan 0.000 0.399 105 M N 1.628 121.110 119.600 -0.195 0.000 2.446 105 M HA 0.138 4.617 4.480 -0.001 0.000 0.294 105 M C -0.389 175.791 176.300 -0.200 0.000 1.158 105 M CA -0.798 54.438 55.300 -0.106 0.000 0.899 105 M CB 1.662 34.264 32.600 0.003 0.000 1.687 105 M HN 0.066 nan 8.290 nan 0.000 0.455 106 Y N 1.282 121.551 120.300 -0.052 0.000 2.544 106 Y HA 0.182 4.732 4.550 -0.001 0.000 0.330 106 Y C 0.554 176.437 175.900 -0.028 0.000 1.136 106 Y CA -0.007 58.058 58.100 -0.059 0.000 1.417 106 Y CB 0.188 38.637 38.460 -0.017 0.000 1.229 106 Y HN 0.244 nan 8.280 nan 0.000 0.532 107 V N 6.341 126.298 119.914 0.072 0.000 2.383 107 V HA 0.086 4.205 4.120 -0.001 0.000 0.275 107 V C 0.950 177.199 176.094 0.259 0.000 1.036 107 V CA -0.346 62.023 62.300 0.115 0.000 0.889 107 V CB 0.712 32.579 31.823 0.072 0.000 0.985 107 V HN 0.800 nan 8.190 nan 0.000 0.459 108 I N 2.617 123.359 120.570 0.287 0.000 2.235 108 I HA 0.078 4.247 4.170 -0.001 0.000 0.241 108 I C 1.122 177.500 176.117 0.436 0.000 1.085 108 I CA 1.223 62.717 61.300 0.323 0.000 1.378 108 I CB 0.047 38.166 38.000 0.198 0.000 1.076 108 I HN 0.538 nan 8.210 nan 0.000 0.415 109 K N 0.978 121.596 120.400 0.363 0.000 2.551 109 K HA 0.121 4.440 4.320 -0.001 0.000 0.269 109 K C -1.399 175.410 176.600 0.348 0.000 0.949 109 K CA -0.778 55.706 56.287 0.330 0.000 0.849 109 K CB 1.393 33.966 32.500 0.120 0.000 1.411 109 K HN 0.120 nan 8.250 nan 0.000 0.432 110 D N 4.619 125.240 120.400 0.368 0.000 2.923 110 D HA -0.160 4.479 4.640 -0.001 0.000 0.220 110 D C 0.773 177.243 176.300 0.282 0.000 1.099 110 D CA 0.920 55.144 54.000 0.372 0.000 0.807 110 D CB 0.322 41.271 40.800 0.248 0.000 1.155 110 D HN 0.751 nan 8.370 nan 0.000 0.524 111 L N -0.502 120.885 121.223 0.273 0.000 5.198 111 L HA -0.281 4.059 4.340 -0.001 0.000 0.414 111 L C 0.072 177.028 176.870 0.144 0.000 0.922 111 L CA 0.826 55.769 54.840 0.171 0.000 1.585 111 L CB -1.313 40.850 42.059 0.173 0.000 1.671 111 L HN 0.418 nan 8.230 nan 0.000 0.621 112 V N 1.310 121.321 119.914 0.161 0.000 2.294 112 V HA 0.415 4.534 4.120 -0.001 0.000 0.272 112 V C -1.933 174.237 176.094 0.127 0.000 1.027 112 V CA -1.091 61.289 62.300 0.133 0.000 0.823 112 V CB 1.129 33.028 31.823 0.127 0.000 1.030 112 V HN -0.095 nan 8.190 nan 0.000 0.457 113 P HA 0.296 nan 4.420 nan 0.000 0.287 113 P C -0.807 176.544 177.300 0.084 0.000 1.270 113 P CA -0.627 62.518 63.100 0.075 0.000 0.844 113 P CB 1.102 32.813 31.700 0.020 0.000 1.068 114 D N 1.714 122.181 120.400 0.112 0.000 2.343 114 D HA 0.103 4.743 4.640 -0.001 0.000 0.255 114 D C 0.258 176.598 176.300 0.068 0.000 1.187 114 D CA 0.119 54.185 54.000 0.110 0.000 0.875 114 D CB 0.431 41.311 40.800 0.133 0.000 1.136 114 D HN 0.260 nan 8.370 nan 0.000 0.469 115 L N 2.821 124.050 121.223 0.011 0.000 2.959 115 L HA 0.065 4.404 4.340 -0.001 0.000 0.259 115 L C 2.134 178.916 176.870 -0.147 0.000 1.185 115 L CA -0.192 54.545 54.840 -0.172 0.000 0.998 115 L CB 0.327 42.082 42.059 -0.506 0.000 1.337 115 L HN 0.233 nan 8.230 nan 0.000 0.555 116 S N 0.606 116.350 115.700 0.074 0.000 2.370 116 S HA -0.225 4.244 4.470 -0.001 0.000 0.226 116 S C 1.741 176.428 174.600 0.146 0.000 1.033 116 S CA 2.132 60.431 58.200 0.164 0.000 1.011 116 S CB -0.284 62.994 63.200 0.129 0.000 0.852 116 S HN 0.572 nan 8.310 nan 0.000 0.457 117 N N 0.840 119.615 118.700 0.126 0.000 2.142 117 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 117 N C 1.486 177.099 175.510 0.171 0.000 1.023 117 N CA 1.120 54.254 53.050 0.140 0.000 0.852 117 N CB -0.428 38.149 38.487 0.151 0.000 0.998 117 N HN 0.331 nan 8.380 nan 0.000 0.424 118 F N 0.035 119.987 119.950 0.003 0.000 2.126 118 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 118 F C 1.411 177.225 175.800 0.024 0.000 1.096 118 F CA 1.468 59.448 58.000 -0.034 0.000 1.255 118 F CB -0.491 38.375 39.000 -0.223 0.000 0.997 118 F HN 0.100 nan 8.300 nan 0.000 0.479 119 Y N 0.088 120.465 120.300 0.128 0.000 2.314 119 Y HA 0.061 4.611 4.550 -0.001 0.000 0.293 119 Y C 2.558 178.491 175.900 0.056 0.000 1.129 119 Y CA 0.551 58.684 58.100 0.055 0.000 1.201 119 Y CB -1.571 36.974 38.460 0.141 0.000 0.999 119 Y HN 0.146 nan 8.280 nan 0.000 0.541 120 A N -0.198 122.743 122.820 0.201 0.000 1.969 120 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 120 A C 2.105 179.729 177.584 0.067 0.000 1.169 120 A CA 1.330 53.441 52.037 0.123 0.000 0.635 120 A CB -0.546 18.515 19.000 0.103 0.000 0.810 120 A HN 0.502 nan 8.150 nan 0.000 0.445 121 Q N -2.007 117.818 119.800 0.042 0.000 2.119 121 Q HA -0.177 4.162 4.340 -0.001 0.000 0.201 121 Q C 1.922 177.921 176.000 -0.001 0.000 0.972 121 Q CA 1.622 57.427 55.803 0.004 0.000 0.847 121 Q CB -0.314 28.417 28.738 -0.013 0.000 0.903 121 Q HN 0.820 nan 8.270 nan 0.000 0.433 122 Y N 1.561 121.772 120.300 -0.149 0.000 2.333 122 Y HA -0.187 4.362 4.550 -0.001 0.000 0.290 122 Y C 2.096 177.967 175.900 -0.048 0.000 1.144 122 Y CA 1.331 59.360 58.100 -0.119 0.000 1.228 122 Y CB 0.084 38.462 38.460 -0.137 0.000 0.985 122 Y HN -0.110 nan 8.280 nan 0.000 0.542 123 K N -0.306 120.061 120.400 -0.055 0.000 2.103 123 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 123 K C 2.204 178.735 176.600 -0.116 0.000 1.052 123 K CA 1.421 57.648 56.287 -0.100 0.000 0.945 123 K CB -0.212 32.291 32.500 0.004 0.000 0.722 123 K HN 0.420 nan 8.250 nan 0.000 0.443 124 S N 0.747 116.401 115.700 -0.076 0.000 2.481 124 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 124 S C 1.795 176.333 174.600 -0.103 0.000 0.996 124 S CA 0.788 58.950 58.200 -0.064 0.000 0.942 124 S CB -0.637 62.547 63.200 -0.025 0.000 0.768 124 S HN 0.521 nan 8.310 nan 0.000 0.520 125 I N -1.352 119.124 120.570 -0.157 0.000 3.793 125 I HA 0.328 4.497 4.170 -0.001 0.000 0.315 125 I C -0.340 175.582 176.117 -0.324 0.000 1.275 125 I CA -0.276 60.917 61.300 -0.178 0.000 1.214 125 I CB -0.781 37.148 38.000 -0.117 0.000 1.018 125 I HN 0.037 nan 8.210 nan 0.000 0.439 126 E N 1.877 121.820 120.200 -0.429 0.000 2.613 126 E HA -0.130 4.219 4.350 -0.001 0.000 0.161 126 E C -2.233 173.638 176.600 -1.216 0.000 1.664 126 E CA 0.035 55.956 56.400 -0.799 0.000 0.661 126 E CB -0.918 28.329 29.700 -0.754 0.000 1.098 126 E HN 0.433 nan 8.360 nan 0.000 0.364 127 P HA 0.133 nan 4.420 nan 0.000 0.214 127 P C -1.276 175.281 177.300 -1.239 0.000 1.849 127 P CA 0.105 62.558 63.100 -1.079 0.000 1.022 127 P CB -0.545 30.808 31.700 -0.577 0.000 1.912 128 Y N -1.784 117.535 120.300 -1.635 0.000 2.609 128 Y HA 0.442 4.991 4.550 -0.001 0.000 0.336 128 Y C -0.742 174.428 175.900 -1.216 0.000 1.129 128 Y CA -1.921 55.377 58.100 -1.337 0.000 1.040 128 Y CB 0.792 38.899 38.460 -0.588 0.000 1.310 128 Y HN -0.196 nan 8.280 nan 0.000 0.460 129 L N 3.489 124.453 121.223 -0.431 0.000 2.477 129 L HA 0.292 4.632 4.340 -0.001 0.000 0.272 129 L C -0.660 176.167 176.870 -0.071 0.000 1.157 129 L CA 0.097 54.920 54.840 -0.028 0.000 0.889 129 L CB 0.332 42.543 42.059 0.255 0.000 1.158 129 L HN 0.710 nan 8.230 nan 0.000 0.473 130 K N 5.571 125.879 120.400 -0.154 0.000 2.244 130 K HA 0.508 4.828 4.320 -0.001 0.000 0.260 130 K C -0.905 175.606 176.600 -0.147 0.000 0.951 130 K CA -0.982 55.114 56.287 -0.318 0.000 0.826 130 K CB 2.094 34.102 32.500 -0.820 0.000 1.108 130 K HN 0.419 nan 8.250 nan 0.000 0.433 131 K N 1.501 121.845 120.400 -0.094 0.000 2.378 131 K HA 0.364 4.683 4.320 -0.001 0.000 0.244 131 K C 0.493 177.222 176.600 0.215 0.000 1.039 131 K CA -0.829 55.503 56.287 0.075 0.000 0.863 131 K CB 1.269 33.774 32.500 0.009 0.000 1.326 131 K HN 0.257 nan 8.250 nan 0.000 0.460 132 K N 0.541 121.054 120.400 0.188 0.000 2.211 132 K HA 0.092 4.411 4.320 -0.001 0.000 0.201 132 K C -0.062 176.597 176.600 0.099 0.000 1.052 132 K CA 0.952 57.339 56.287 0.167 0.000 0.973 132 K CB 0.260 32.817 32.500 0.095 0.000 0.766 132 K HN 0.463 nan 8.250 nan 0.000 0.466 133 D N 1.292 121.736 120.400 0.072 0.000 2.256 133 D HA 0.142 4.781 4.640 -0.001 0.000 0.240 133 D C -0.181 176.158 176.300 0.065 0.000 1.062 133 D CA -0.021 54.016 54.000 0.062 0.000 0.832 133 D CB 1.653 42.488 40.800 0.060 0.000 1.135 133 D HN -0.053 nan 8.370 nan 0.000 0.484 134 E N -0.160 120.069 120.200 0.049 0.000 2.603 134 E HA 0.012 4.361 4.350 -0.001 0.000 0.211 134 E C 1.305 177.926 176.600 0.034 0.000 0.995 134 E CA -0.045 56.379 56.400 0.040 0.000 0.990 134 E CB 0.661 30.368 29.700 0.011 0.000 1.036 134 E HN 0.287 nan 8.360 nan 0.000 0.475 135 S N -0.206 115.517 115.700 0.039 0.000 2.468 135 S HA 0.004 4.474 4.470 -0.001 0.000 0.226 135 S C 1.611 176.232 174.600 0.034 0.000 1.051 135 S CA 0.041 58.259 58.200 0.029 0.000 0.943 135 S CB 0.103 63.318 63.200 0.026 0.000 0.810 135 S HN 0.005 nan 8.310 nan 0.000 0.509 136 Q N 1.861 121.693 119.800 0.054 0.000 2.320 136 Q HA 0.226 4.566 4.340 -0.001 0.000 0.201 136 Q C 0.217 176.259 176.000 0.071 0.000 0.910 136 Q CA 0.157 55.995 55.803 0.059 0.000 0.946 136 Q CB 0.073 28.855 28.738 0.073 0.000 1.062 136 Q HN 0.912 nan 8.270 nan 0.000 0.503 137 E N -1.542 118.701 120.200 0.072 0.000 2.314 137 E HA 0.456 4.805 4.350 -0.001 0.000 0.262 137 E C 0.695 177.282 176.600 -0.022 0.000 1.093 137 E CA 0.045 56.476 56.400 0.052 0.000 0.908 137 E CB 0.781 30.549 29.700 0.113 0.000 1.091 137 E HN 0.034 nan 8.360 nan 0.000 0.425 138 G N 1.796 110.545 108.800 -0.086 0.000 2.304 138 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.252 138 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.252 138 G C 0.894 175.745 174.900 -0.081 0.000 1.014 138 G CA 0.803 45.854 45.100 -0.081 0.000 0.619 138 G HN 0.645 nan 8.290 nan 0.000 0.525 139 K N -1.137 119.219 120.400 -0.073 0.000 2.287 139 K HA 0.351 4.671 4.320 -0.001 0.000 0.199 139 K C 0.767 177.327 176.600 -0.066 0.000 1.061 139 K CA 0.251 56.505 56.287 -0.055 0.000 0.976 139 K CB 0.289 32.773 32.500 -0.028 0.000 0.898 139 K HN 0.323 nan 8.250 nan 0.000 0.492 140 Q N 1.915 121.661 119.800 -0.090 0.000 2.377 140 Q HA 0.166 4.505 4.340 -0.001 0.000 0.271 140 Q C -1.033 174.852 176.000 -0.191 0.000 1.077 140 Q CA -0.483 55.266 55.803 -0.090 0.000 0.820 140 Q CB 2.411 31.131 28.738 -0.028 0.000 1.347 140 Q HN 0.309 nan 8.270 nan 0.000 0.444 141 Q N 1.139 120.853 119.800 -0.144 0.000 2.314 141 Q HA 0.313 4.652 4.340 -0.001 0.000 0.258 141 Q C -0.790 175.160 176.000 -0.083 0.000 0.954 141 Q CA -0.174 55.521 55.803 -0.180 0.000 0.890 141 Q CB 0.346 29.031 28.738 -0.089 0.000 1.210 141 Q HN 0.462 nan 8.270 nan 0.000 0.410 142 Y N 1.825 122.130 120.300 0.009 0.000 2.411 142 Y HA 0.161 4.710 4.550 -0.001 0.000 0.333 142 Y C 0.289 176.192 175.900 0.004 0.000 1.186 142 Y CA -0.903 57.204 58.100 0.011 0.000 1.381 142 Y CB 0.621 39.092 38.460 0.019 0.000 1.273 142 Y HN 0.439 nan 8.280 nan 0.000 0.546 143 L N 3.395 124.724 121.223 0.176 0.000 2.350 143 L HA 0.370 4.709 4.340 -0.001 0.000 0.275 143 L C -0.255 176.656 176.870 0.068 0.000 1.099 143 L CA -0.281 54.612 54.840 0.089 0.000 0.808 143 L CB 1.076 43.171 42.059 0.061 0.000 1.149 143 L HN 0.616 nan 8.230 nan 0.000 0.442 144 Q N 2.081 121.905 119.800 0.041 0.000 2.331 144 Q HA 0.252 4.591 4.340 -0.001 0.000 0.249 144 Q C -0.987 175.017 176.000 0.007 0.000 0.913 144 Q CA -0.473 55.342 55.803 0.021 0.000 0.874 144 Q CB 1.975 30.724 28.738 0.018 0.000 1.384 144 Q HN 0.797 nan 8.270 nan 0.000 0.427 145 S N 2.674 118.376 115.700 0.003 0.000 2.593 145 S HA 0.177 4.646 4.470 -0.001 0.000 0.269 145 S C 1.530 176.126 174.600 -0.006 0.000 1.334 145 S CA -0.246 57.954 58.200 0.000 0.000 1.015 145 S CB 0.355 63.556 63.200 0.002 0.000 0.912 145 S HN 0.743 nan 8.310 nan 0.000 0.541 146 I N -1.359 119.208 120.570 -0.005 0.000 2.335 146 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 146 I C 2.323 178.437 176.117 -0.006 0.000 1.129 146 I CA 1.875 63.170 61.300 -0.008 0.000 1.402 146 I CB -0.523 37.475 38.000 -0.005 0.000 1.069 146 I HN 0.854 nan 8.210 nan 0.000 0.424 147 E N 1.489 121.687 120.200 -0.003 0.000 2.072 147 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 147 E C 2.110 178.707 176.600 -0.004 0.000 0.985 147 E CA 1.333 57.733 56.400 -0.000 0.000 0.801 147 E CB -0.007 29.695 29.700 0.003 0.000 0.750 147 E HN 0.638 nan 8.360 nan 0.000 0.452 148 E N -0.042 120.153 120.200 -0.009 0.000 2.150 148 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 148 E C 2.136 178.719 176.600 -0.028 0.000 0.985 148 E CA 0.773 57.162 56.400 -0.017 0.000 0.814 148 E CB -0.005 29.686 29.700 -0.016 0.000 0.752 148 E HN -0.004 nan 8.360 nan 0.000 0.466 149 R N 1.642 122.125 120.500 -0.028 0.000 2.090 149 R HA -0.091 4.248 4.340 -0.001 0.000 0.228 149 R C 1.603 177.886 176.300 -0.028 0.000 1.110 149 R CA 1.376 57.450 56.100 -0.044 0.000 0.973 149 R CB -0.087 30.184 30.300 -0.049 0.000 0.869 149 R HN 0.118 nan 8.270 nan 0.000 0.440 150 E N 0.198 120.394 120.200 -0.006 0.000 2.265 150 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 150 E C 1.378 177.994 176.600 0.027 0.000 0.996 150 E CA 0.963 57.373 56.400 0.017 0.000 0.832 150 E CB 0.096 29.805 29.700 0.016 0.000 0.756 150 E HN 0.353 nan 8.360 nan 0.000 0.491 151 K N 0.191 120.596 120.400 0.008 0.000 2.365 151 K HA -0.049 4.270 4.320 -0.001 0.000 0.199 151 K C 1.804 178.409 176.600 0.008 0.000 1.045 151 K CA 0.523 56.816 56.287 0.009 0.000 0.962 151 K CB 0.136 32.626 32.500 -0.017 0.000 0.759 151 K HN 0.175 nan 8.250 nan 0.000 0.469 152 L N 0.841 122.068 121.223 0.008 0.000 2.418 152 L HA 0.004 4.343 4.340 -0.001 0.000 0.218 152 L C 0.265 177.255 176.870 0.199 0.000 1.125 152 L CA 0.175 55.038 54.840 0.038 0.000 0.835 152 L CB -0.083 41.956 42.059 -0.034 0.000 0.953 152 L HN 0.026 nan 8.230 nan 0.000 0.454 153 D N 0.968 121.478 120.400 0.185 0.000 2.455 153 D HA 0.187 4.826 4.640 -0.001 0.000 0.241 153 D C 1.192 177.522 176.300 0.050 0.000 1.138 153 D CA 1.324 55.445 54.000 0.201 0.000 0.877 153 D CB 1.135 42.019 40.800 0.141 0.000 1.187 153 D HN 0.263 nan 8.370 nan 0.000 0.451 154 G N 1.675 110.423 108.800 -0.087 0.000 2.143 154 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.249 154 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.249 154 G C 0.745 175.590 174.900 -0.093 0.000 0.981 154 G CA 0.459 45.494 45.100 -0.108 0.000 0.665 154 G HN 0.507 nan 8.290 nan 0.000 0.528 155 L N -2.089 119.075 121.223 -0.098 0.000 2.815 155 L HA 0.204 4.544 4.340 -0.001 0.000 0.241 155 L C 2.215 179.052 176.870 -0.054 0.000 1.047 155 L CA 0.575 55.394 54.840 -0.035 0.000 0.939 155 L CB -0.459 41.623 42.059 0.039 0.000 1.490 155 L HN 0.288 nan 8.230 nan 0.000 0.510 156 Y N 0.620 120.876 120.300 -0.072 0.000 2.439 156 Y HA 0.044 4.593 4.550 -0.001 0.000 0.292 156 Y C 1.806 177.682 175.900 -0.040 0.000 1.130 156 Y CA 0.677 58.727 58.100 -0.083 0.000 1.254 156 Y CB -0.684 37.715 38.460 -0.102 0.000 1.000 156 Y HN 0.070 nan 8.280 nan 0.000 0.554 157 E N 0.533 120.400 120.200 -0.556 0.000 2.358 157 E HA -0.030 4.320 4.350 -0.001 0.000 0.195 157 E C 0.772 177.278 176.600 -0.158 0.000 1.010 157 E CA 0.524 56.686 56.400 -0.397 0.000 0.856 157 E CB -0.358 29.051 29.700 -0.485 0.000 0.795 157 E HN 0.444 nan 8.360 nan 0.000 0.504 158 C N 1.323 120.555 119.300 -0.115 0.000 2.437 158 C HA -0.070 4.389 4.460 -0.001 0.000 0.399 158 C C 1.542 176.514 174.990 -0.031 0.000 1.478 158 C CA -0.250 58.734 59.018 -0.057 0.000 1.538 158 C CB -0.670 27.052 27.740 -0.031 0.000 2.506 158 C HN 0.377 nan 8.230 nan 0.000 0.603 159 I N 5.676 126.233 120.570 -0.021 0.000 3.860 159 I HA 0.203 4.372 4.170 -0.001 0.000 0.319 159 I C 1.378 177.504 176.117 0.016 0.000 1.279 159 I CA 0.528 61.826 61.300 -0.003 0.000 1.220 159 I CB -0.728 37.270 38.000 -0.003 0.000 1.027 159 I HN 0.903 nan 8.210 nan 0.000 0.428 160 L N 0.363 121.602 121.223 0.027 0.000 3.548 160 L HA -0.276 4.063 4.340 -0.001 0.000 0.443 160 L C 1.732 178.684 176.870 0.137 0.000 1.286 160 L CA 0.202 55.117 54.840 0.125 0.000 0.863 160 L CB -2.326 39.787 42.059 0.091 0.000 1.734 160 L HN 0.414 nan 8.230 nan 0.000 0.873 161 C N -1.945 117.371 119.300 0.028 0.000 2.448 161 C HA 0.507 4.966 4.460 -0.001 0.000 0.280 161 C C 2.142 177.026 174.990 -0.176 0.000 1.398 161 C CA 0.343 59.337 59.018 -0.039 0.000 1.774 161 C CB -0.203 27.512 27.740 -0.041 0.000 1.888 161 C HN 1.692 nan 8.230 nan 0.000 0.519 162 A N -1.006 121.646 122.820 -0.280 0.000 2.899 162 A HA -0.270 4.049 4.320 -0.001 0.000 0.257 162 A C 1.302 178.661 177.584 -0.374 0.000 1.335 162 A CA 1.093 52.748 52.037 -0.638 0.000 0.924 162 A CB -2.600 15.620 19.000 -1.300 0.000 1.105 162 A HN 0.877 nan 8.150 nan 0.000 0.765 163 C N -2.038 117.138 119.300 -0.206 0.000 2.432 163 C HA -0.063 4.396 4.460 -0.001 0.000 0.280 163 C C 2.690 177.599 174.990 -0.134 0.000 1.353 163 C CA 0.936 59.874 59.018 -0.134 0.000 1.766 163 C CB -1.791 25.900 27.740 -0.083 0.000 1.924 163 C HN 0.900 nan 8.230 nan 0.000 0.509 164 C N 0.785 119.996 119.300 -0.149 0.000 2.581 164 C HA -0.102 4.358 4.460 -0.001 0.000 0.287 164 C C 3.134 178.000 174.990 -0.207 0.000 1.241 164 C CA 2.058 60.993 59.018 -0.139 0.000 1.747 164 C CB -1.156 26.525 27.740 -0.098 0.000 2.090 164 C HN 0.642 nan 8.230 nan 0.000 0.460 165 S N -0.903 114.611 115.700 -0.310 0.000 2.423 165 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 165 S C 1.821 176.105 174.600 -0.525 0.000 1.014 165 S CA 1.629 59.486 58.200 -0.573 0.000 0.965 165 S CB -0.535 62.088 63.200 -0.963 0.000 0.785 165 S HN 0.789 nan 8.310 nan 0.000 0.495 166 T N 1.637 116.009 114.554 -0.303 0.000 3.072 166 T HA -0.003 4.346 4.350 -0.001 0.000 0.266 166 T C 1.801 176.617 174.700 0.194 0.000 1.127 166 T CA 1.219 63.324 62.100 0.007 0.000 1.107 166 T CB -0.298 68.552 68.868 -0.030 0.000 0.910 166 T HN 0.555 nan 8.240 nan 0.000 0.513 167 S N -1.107 114.579 115.700 -0.024 0.000 2.517 167 S HA 0.143 4.613 4.470 -0.001 0.000 0.214 167 S C 0.998 175.358 174.600 -0.400 0.000 0.991 167 S CA -0.423 57.768 58.200 -0.015 0.000 0.906 167 S CB -0.635 62.545 63.200 -0.033 0.000 0.789 167 S HN 0.484 nan 8.310 nan 0.000 0.513 168 C N 3.968 122.960 119.300 -0.514 0.000 2.566 168 C HA 0.488 4.948 4.460 -0.001 0.000 0.393 168 C C -1.144 173.077 174.990 -1.281 0.000 1.309 168 C CA -1.618 57.031 59.018 -0.616 0.000 1.801 168 C CB 0.654 28.249 27.740 -0.242 0.000 2.493 168 C HN 0.358 nan 8.230 nan 0.000 0.575 169 P HA -0.078 nan 4.420 nan 0.000 0.217 169 P C 1.742 178.548 177.300 -0.823 0.000 1.150 169 P CA 1.409 63.691 63.100 -1.363 0.000 0.832 169 P CB 0.098 31.482 31.700 -0.526 0.000 0.787 170 S N -1.869 113.594 115.700 -0.395 0.000 2.402 170 S HA -0.174 4.295 4.470 -0.001 0.000 0.229 170 S C 1.764 176.323 174.600 -0.068 0.000 1.021 170 S CA 0.810 58.905 58.200 -0.175 0.000 0.974 170 S CB -1.079 61.941 63.200 -0.301 0.000 0.800 170 S HN 0.177 nan 8.310 nan 0.000 0.484 171 Y N 0.706 120.903 120.300 -0.172 0.000 2.373 171 Y HA -0.119 4.430 4.550 -0.001 0.000 0.293 171 Y C 1.744 177.550 175.900 -0.156 0.000 1.129 171 Y CA 1.032 59.116 58.100 -0.028 0.000 1.226 171 Y CB -0.090 38.329 38.460 -0.068 0.000 1.000 171 Y HN 0.282 nan 8.280 nan 0.000 0.549 172 W N -0.473 120.558 121.300 -0.448 0.000 2.352 172 W HA -0.197 4.463 4.660 -0.001 0.000 0.322 172 W C 2.138 178.063 176.519 -0.991 0.000 1.208 172 W CA 1.114 57.846 57.345 -1.020 0.000 1.286 172 W CB -1.755 26.872 29.460 -1.389 0.000 1.167 172 W HN 0.210 nan 8.180 nan 0.000 0.469 173 W N 0.223 121.488 121.300 -0.058 0.000 2.388 173 W HA -0.145 4.515 4.660 -0.001 0.000 0.294 173 W C 0.611 177.136 176.519 0.010 0.000 1.212 173 W CA 0.696 58.030 57.345 -0.018 0.000 1.271 173 W CB -1.079 28.416 29.460 0.059 0.000 1.126 173 W HN -0.149 nan 8.180 nan 0.000 0.535 174 N N -0.077 118.724 118.700 0.167 0.000 2.806 174 N HA 0.219 4.958 4.740 -0.001 0.000 0.315 174 N C 1.044 176.552 175.510 -0.004 0.000 1.738 174 N CA 0.194 53.350 53.050 0.176 0.000 0.993 174 N CB 0.584 39.261 38.487 0.315 0.000 1.324 174 N HN 0.060 nan 8.380 nan 0.000 0.493 175 G N 0.427 109.117 108.800 -0.183 0.000 2.443 175 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 175 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 175 G C 1.138 175.892 174.900 -0.243 0.000 1.131 175 G CA 0.739 45.536 45.100 -0.505 0.000 0.775 175 G HN 0.440 nan 8.290 nan 0.000 0.547 176 D N 0.970 121.339 120.400 -0.051 0.000 2.091 176 D HA -0.026 4.613 4.640 -0.001 0.000 0.199 176 D C 2.066 178.367 176.300 0.001 0.000 0.980 176 D CA 1.057 55.053 54.000 -0.007 0.000 0.831 176 D CB -0.372 40.432 40.800 0.007 0.000 0.987 176 D HN 0.338 nan 8.370 nan 0.000 0.460 177 K N -1.718 118.700 120.400 0.030 0.000 2.335 177 K HA 0.067 4.386 4.320 -0.001 0.000 0.195 177 K C -0.037 176.706 176.600 0.238 0.000 1.058 177 K CA -0.259 56.057 56.287 0.048 0.000 0.988 177 K CB 0.375 32.744 32.500 -0.218 0.000 0.880 177 K HN 0.111 nan 8.250 nan 0.000 0.513 178 Y N 1.609 122.004 120.300 0.158 0.000 2.316 178 Y HA 0.118 4.668 4.550 -0.001 0.000 0.331 178 Y C 0.829 176.825 175.900 0.161 0.000 1.083 178 Y CA -0.757 57.443 58.100 0.166 0.000 1.206 178 Y CB 0.609 39.162 38.460 0.155 0.000 1.195 178 Y HN -0.131 nan 8.280 nan 0.000 0.497 179 L N 4.953 125.948 121.223 -0.380 0.000 2.072 179 L HA 0.175 4.514 4.340 -0.001 0.000 0.205 179 L C 1.233 177.890 176.870 -0.355 0.000 1.079 179 L CA 0.963 55.639 54.840 -0.273 0.000 0.752 179 L CB -0.918 41.035 42.059 -0.176 0.000 0.906 179 L HN 1.015 nan 8.230 nan 0.000 0.436 180 G N -1.123 107.062 108.800 -1.025 0.000 2.690 180 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 180 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 180 G C -2.222 172.500 174.900 -0.296 0.000 1.277 180 G CA -0.408 44.339 45.100 -0.588 0.000 0.799 180 G HN -0.036 nan 8.290 nan 0.000 0.613 181 P HA -0.183 nan 4.420 nan 0.000 0.213 181 P C 2.217 179.481 177.300 -0.061 0.000 1.170 181 P CA 3.055 66.107 63.100 -0.080 0.000 0.902 181 P CB -0.231 31.426 31.700 -0.072 0.000 0.789 182 A N -0.070 122.723 122.820 -0.046 0.000 1.884 182 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 182 A C 2.544 180.129 177.584 0.001 0.000 1.197 182 A CA 3.016 55.061 52.037 0.013 0.000 0.637 182 A CB -1.842 17.242 19.000 0.139 0.000 0.827 182 A HN 0.111 nan 8.150 nan 0.000 0.450 183 V N -0.226 119.660 119.914 -0.047 0.000 2.358 183 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 183 V C 2.537 178.649 176.094 0.030 0.000 1.047 183 V CA 1.884 64.172 62.300 -0.020 0.000 1.035 183 V CB -0.870 30.894 31.823 -0.098 0.000 0.658 183 V HN 0.543 nan 8.190 nan 0.000 0.452 184 L N -1.024 120.186 121.223 -0.022 0.000 2.093 184 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 184 L C 2.526 179.430 176.870 0.056 0.000 1.085 184 L CA 1.667 56.507 54.840 -0.001 0.000 0.755 184 L CB -0.407 41.626 42.059 -0.043 0.000 0.904 184 L HN 0.330 nan 8.230 nan 0.000 0.435 185 M N -0.963 118.666 119.600 0.048 0.000 2.229 185 M HA -0.206 4.273 4.480 -0.001 0.000 0.264 185 M C 2.280 178.673 176.300 0.155 0.000 1.063 185 M CA 1.513 56.865 55.300 0.086 0.000 1.114 185 M CB 0.013 32.635 32.600 0.037 0.000 1.387 185 M HN 0.263 nan 8.290 nan 0.000 0.420 186 Q N -0.229 119.666 119.800 0.158 0.000 2.123 186 Q HA -0.029 4.310 4.340 -0.001 0.000 0.199 186 Q C 2.101 178.269 176.000 0.281 0.000 0.966 186 Q CA 1.647 57.590 55.803 0.233 0.000 0.845 186 Q CB -0.613 28.363 28.738 0.396 0.000 0.907 186 Q HN 0.628 nan 8.270 nan 0.000 0.439 187 A N 0.101 123.051 122.820 0.216 0.000 1.940 187 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 187 A C 1.986 179.682 177.584 0.187 0.000 1.176 187 A CA 1.479 53.620 52.037 0.174 0.000 0.631 187 A CB -0.822 18.230 19.000 0.086 0.000 0.814 187 A HN 0.418 nan 8.150 nan 0.000 0.446 188 Y N 0.147 120.475 120.300 0.047 0.000 2.242 188 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 188 Y C 2.478 178.383 175.900 0.009 0.000 1.137 188 Y CA 1.775 59.885 58.100 0.018 0.000 1.181 188 Y CB -0.261 38.196 38.460 -0.006 0.000 0.989 188 Y HN 0.246 nan 8.280 nan 0.000 0.527 189 R N -0.347 120.140 120.500 -0.023 0.000 2.127 189 R HA -0.230 4.110 4.340 -0.001 0.000 0.238 189 R C 1.381 177.462 176.300 -0.366 0.000 1.134 189 R CA 2.108 58.071 56.100 -0.228 0.000 0.975 189 R CB -0.902 29.267 30.300 -0.219 0.000 0.865 189 R HN 0.544 nan 8.270 nan 0.000 0.447 190 W N -0.509 120.731 121.300 -0.101 0.000 3.139 190 W HA 0.155 4.814 4.660 -0.002 0.000 0.260 190 W C 2.028 178.467 176.519 -0.134 0.000 1.312 190 W CA -0.108 57.172 57.345 -0.107 0.000 1.606 190 W CB 0.088 29.477 29.460 -0.118 0.000 1.118 190 W HN 0.024 nan 8.180 nan 0.000 0.675 191 M N 0.282 119.863 119.600 -0.033 0.000 2.216 191 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 191 M C 2.128 178.336 176.300 -0.154 0.000 1.080 191 M CA 1.165 56.410 55.300 -0.093 0.000 1.153 191 M CB -0.516 32.001 32.600 -0.139 0.000 1.356 191 M HN -0.070 nan 8.290 nan 0.000 0.432 192 I N -1.560 118.827 120.570 -0.306 0.000 3.564 192 I HA 0.036 4.206 4.170 -0.001 0.000 0.294 192 I C 0.145 176.171 176.117 -0.152 0.000 1.289 192 I CA 0.692 61.844 61.300 -0.248 0.000 1.325 192 I CB -1.326 36.463 38.000 -0.352 0.000 1.039 192 I HN 0.050 nan 8.210 nan 0.000 0.474 193 D N 2.619 122.941 120.400 -0.130 0.000 2.382 193 D HA -0.007 4.632 4.640 -0.001 0.000 0.259 193 D C 1.570 177.850 176.300 -0.034 0.000 1.224 193 D CA 0.595 54.546 54.000 -0.082 0.000 0.894 193 D CB 1.370 42.130 40.800 -0.067 0.000 1.127 193 D HN 0.398 nan 8.370 nan 0.000 0.487 194 S N 4.283 119.961 115.700 -0.035 0.000 2.419 194 S HA -0.216 4.253 4.470 -0.001 0.000 0.235 194 S C 1.625 176.209 174.600 -0.026 0.000 1.019 194 S CA 0.765 58.950 58.200 -0.025 0.000 0.982 194 S CB -0.032 63.155 63.200 -0.020 0.000 0.789 194 S HN 0.544 nan 8.310 nan 0.000 0.490 195 R N 1.258 121.744 120.500 -0.022 0.000 2.115 195 R HA 0.166 4.505 4.340 -0.001 0.000 0.226 195 R C 0.342 176.603 176.300 -0.064 0.000 1.100 195 R CA 0.884 56.940 56.100 -0.074 0.000 0.980 195 R CB -0.488 29.793 30.300 -0.033 0.000 0.875 195 R HN 0.454 nan 8.270 nan 0.000 0.445 196 D N 0.495 120.911 120.400 0.026 0.000 2.389 196 D HA -0.021 4.618 4.640 -0.001 0.000 0.247 196 D C 0.042 176.385 176.300 0.072 0.000 1.128 196 D CA 0.199 54.245 54.000 0.076 0.000 0.884 196 D CB 0.929 41.817 40.800 0.147 0.000 1.194 196 D HN -0.056 nan 8.370 nan 0.000 0.441 197 D N 2.312 122.798 120.400 0.142 0.000 2.392 197 D HA 0.004 4.644 4.640 -0.001 0.000 0.206 197 D C 0.485 176.883 176.300 0.163 0.000 1.046 197 D CA 0.189 54.276 54.000 0.145 0.000 0.865 197 D CB 0.063 40.963 40.800 0.167 0.000 0.969 197 D HN 0.375 nan 8.370 nan 0.000 0.509 198 F N 1.218 121.145 119.950 -0.038 0.000 2.777 198 F HA 0.154 4.680 4.527 -0.001 0.000 0.291 198 F C 1.774 177.541 175.800 -0.054 0.000 1.187 198 F CA 0.050 58.023 58.000 -0.046 0.000 1.406 198 F CB -0.265 38.696 39.000 -0.064 0.000 0.982 198 F HN -0.212 nan 8.300 nan 0.000 0.509 199 T N -1.192 113.397 114.554 0.059 0.000 2.777 199 T HA -0.218 4.132 4.350 -0.001 0.000 0.266 199 T C 2.033 176.694 174.700 -0.065 0.000 1.040 199 T CA 1.483 63.584 62.100 0.002 0.000 1.141 199 T CB -0.083 68.781 68.868 -0.008 0.000 0.868 199 T HN 0.407 nan 8.240 nan 0.000 0.444 200 E N 0.842 121.000 120.200 -0.070 0.000 2.110 200 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 200 E C 2.267 178.797 176.600 -0.117 0.000 0.988 200 E CA 1.074 57.416 56.400 -0.096 0.000 0.804 200 E CB 0.086 29.798 29.700 0.019 0.000 0.745 200 E HN 0.607 nan 8.360 nan 0.000 0.458 201 E N 0.243 120.400 120.200 -0.072 0.000 2.371 201 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 201 E C 1.908 178.497 176.600 -0.018 0.000 1.012 201 E CA 0.279 56.659 56.400 -0.032 0.000 0.860 201 E CB -0.212 29.473 29.700 -0.026 0.000 0.811 201 E HN 0.212 nan 8.360 nan 0.000 0.502 202 R N 0.508 120.992 120.500 -0.027 0.000 2.092 202 R HA 0.063 4.402 4.340 -0.001 0.000 0.231 202 R C 2.525 178.781 176.300 -0.073 0.000 1.119 202 R CA 0.944 57.022 56.100 -0.037 0.000 0.970 202 R CB -0.223 30.063 30.300 -0.024 0.000 0.864 202 R HN 0.177 nan 8.270 nan 0.000 0.440 203 L N -0.285 120.841 121.223 -0.161 0.000 2.156 203 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 203 L C 2.435 179.229 176.870 -0.128 0.000 1.095 203 L CA 0.837 55.537 54.840 -0.234 0.000 0.770 203 L CB -0.365 41.326 42.059 -0.614 0.000 0.914 203 L HN 0.181 nan 8.230 nan 0.000 0.439 204 A N -0.398 122.372 122.820 -0.084 0.000 2.172 204 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 204 A C 2.165 179.778 177.584 0.048 0.000 1.154 204 A CA 1.198 53.257 52.037 0.037 0.000 0.701 204 A CB -0.298 18.738 19.000 0.060 0.000 0.789 204 A HN 0.184 nan 8.150 nan 0.000 0.465 205 K N -0.621 119.791 120.400 0.021 0.000 2.432 205 K HA 0.167 4.487 4.320 -0.001 0.000 0.196 205 K C 0.569 177.202 176.600 0.054 0.000 1.038 205 K CA 0.630 56.934 56.287 0.029 0.000 0.986 205 K CB -0.105 32.396 32.500 0.002 0.000 0.782 205 K HN 0.517 nan 8.250 nan 0.000 0.485 206 L N 0.525 121.790 121.223 0.071 0.000 3.202 206 L HA 0.210 4.549 4.340 -0.001 0.000 0.278 206 L C 0.355 177.350 176.870 0.210 0.000 1.268 206 L CA -0.320 54.586 54.840 0.110 0.000 1.034 206 L CB 0.604 42.691 42.059 0.046 0.000 1.407 206 L HN -0.085 nan 8.230 nan 0.000 0.581 207 Q N 1.031 120.941 119.800 0.184 0.000 2.373 207 Q HA 0.061 4.401 4.340 -0.001 0.000 0.206 207 Q C 0.002 176.108 176.000 0.175 0.000 0.942 207 Q CA 0.359 56.281 55.803 0.198 0.000 0.953 207 Q CB -0.073 28.754 28.738 0.148 0.000 1.022 207 Q HN 0.583 nan 8.270 nan 0.000 0.502 208 D N -0.800 119.726 120.400 0.209 0.000 2.228 208 D HA 0.179 4.818 4.640 -0.001 0.000 0.247 208 D C -1.971 174.492 176.300 0.271 0.000 0.995 208 D CA -1.800 52.325 54.000 0.209 0.000 0.903 208 D CB 1.878 42.804 40.800 0.209 0.000 1.205 208 D HN -0.201 nan 8.370 nan 0.000 0.459 209 P HA -0.037 nan 4.420 nan 0.000 0.230 209 P C 0.857 178.181 177.300 0.039 0.000 1.158 209 P CA 0.645 63.803 63.100 0.097 0.000 0.769 209 P CB 0.042 31.725 31.700 -0.029 0.000 0.807 210 F N -0.052 119.993 119.950 0.160 0.000 2.383 210 F HA 0.043 4.569 4.527 -0.001 0.000 0.287 210 F C 2.658 178.599 175.800 0.235 0.000 1.069 210 F CA 0.683 58.778 58.000 0.158 0.000 1.402 210 F CB -0.775 38.305 39.000 0.133 0.000 1.116 210 F HN -0.202 nan 8.300 nan 0.000 0.549 211 S N 0.627 116.555 115.700 0.380 0.000 2.369 211 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 211 S C 1.800 176.552 174.600 0.254 0.000 1.043 211 S CA 2.175 60.536 58.200 0.267 0.000 1.074 211 S CB -0.521 62.783 63.200 0.173 0.000 0.962 211 S HN 0.334 nan 8.310 nan 0.000 0.433 212 L N -1.319 119.984 121.223 0.133 0.000 2.547 212 L HA 0.382 4.721 4.340 -0.001 0.000 0.218 212 L C 0.761 177.534 176.870 -0.162 0.000 1.048 212 L CA 0.752 55.559 54.840 -0.054 0.000 0.859 212 L CB -0.139 41.694 42.059 -0.377 0.000 1.128 212 L HN 0.180 nan 8.230 nan 0.000 0.483 213 Y N -0.461 119.837 120.300 -0.004 0.000 2.471 213 Y HA 0.206 4.755 4.550 -0.001 0.000 0.321 213 Y C 1.644 177.329 175.900 -0.358 0.000 1.195 213 Y CA -0.055 57.961 58.100 -0.140 0.000 1.272 213 Y CB -0.261 38.148 38.460 -0.084 0.000 1.097 213 Y HN 0.085 nan 8.280 nan 0.000 0.507 214 R N -0.478 119.756 120.500 -0.443 0.000 2.280 214 R HA 0.102 4.441 4.340 -0.001 0.000 0.195 214 R C 0.071 175.722 176.300 -1.082 0.000 0.935 214 R CA -0.257 55.347 56.100 -0.827 0.000 1.033 214 R CB -0.492 29.233 30.300 -0.959 0.000 0.964 214 R HN 0.267 nan 8.270 nan 0.000 0.489 215 C N 2.196 121.036 119.300 -0.767 0.000 2.540 215 C HA 0.151 4.611 4.460 -0.001 0.000 0.377 215 C C 0.605 175.325 174.990 -0.449 0.000 1.274 215 C CA -0.503 58.230 59.018 -0.476 0.000 1.718 215 C CB -0.664 26.985 27.740 -0.152 0.000 2.391 215 C HN 0.502 nan 8.230 nan 0.000 0.565 216 H N 3.805 122.808 119.070 -0.110 0.000 2.507 216 H HA 0.093 4.648 4.556 -0.001 0.000 0.294 216 H C 1.465 176.762 175.328 -0.051 0.000 1.064 216 H CA 0.991 56.999 56.048 -0.066 0.000 1.138 216 H CB -0.347 29.377 29.762 -0.064 0.000 1.515 216 H HN 1.003 nan 8.280 nan 0.000 0.547 217 T N -1.143 113.413 114.554 0.004 0.000 3.720 217 T HA -0.209 4.141 4.350 -0.001 0.000 0.381 217 T C 1.214 175.914 174.700 -0.000 0.000 0.763 217 T CA 0.651 62.746 62.100 -0.008 0.000 1.957 217 T CB -2.622 66.242 68.868 -0.007 0.000 1.767 217 T HN 0.426 nan 8.240 nan 0.000 0.743 218 I N -0.294 120.272 120.570 -0.008 0.000 2.353 218 I HA 0.010 4.180 4.170 -0.001 0.000 0.248 218 I C 1.813 177.910 176.117 -0.033 0.000 1.119 218 I CA 0.983 62.273 61.300 -0.016 0.000 1.417 218 I CB -0.243 37.735 38.000 -0.036 0.000 1.078 218 I HN 0.596 nan 8.210 nan 0.000 0.421 219 M N 1.132 120.703 119.600 -0.048 0.000 2.563 219 M HA -0.217 4.263 4.480 -0.001 0.000 0.195 219 M C 0.132 176.402 176.300 -0.051 0.000 0.787 219 M CA 0.400 55.672 55.300 -0.046 0.000 0.578 219 M CB -2.118 30.463 32.600 -0.032 0.000 1.469 219 M HN 0.472 nan 8.290 nan 0.000 0.860 220 N N -0.533 118.121 118.700 -0.076 0.000 2.348 220 N HA 0.044 4.783 4.740 -0.001 0.000 0.183 220 N C 1.536 177.002 175.510 -0.073 0.000 1.094 220 N CA 0.961 53.967 53.050 -0.073 0.000 0.885 220 N CB 0.607 39.031 38.487 -0.106 0.000 1.065 220 N HN 0.847 nan 8.380 nan 0.000 0.472 221 C N -0.061 119.188 119.300 -0.086 0.000 2.453 221 C HA 0.034 4.493 4.460 -0.001 0.000 0.277 221 C C 2.626 177.579 174.990 -0.062 0.000 1.262 221 C CA 0.611 59.579 59.018 -0.083 0.000 1.718 221 C CB -1.275 26.414 27.740 -0.086 0.000 2.031 221 C HN 0.193 nan 8.230 nan 0.000 0.480 222 T N 1.268 115.790 114.554 -0.054 0.000 2.777 222 T HA 0.069 4.419 4.350 -0.001 0.000 0.266 222 T C 1.933 176.611 174.700 -0.037 0.000 1.040 222 T CA 1.835 63.908 62.100 -0.045 0.000 1.141 222 T CB -0.799 68.044 68.868 -0.043 0.000 0.868 222 T HN 0.755 nan 8.240 nan 0.000 0.444 223 G N -0.089 108.691 108.800 -0.034 0.000 2.776 223 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.209 223 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.209 223 G C 1.244 176.131 174.900 -0.021 0.000 1.145 223 G CA 0.952 46.038 45.100 -0.024 0.000 0.791 223 G HN 0.489 nan 8.290 nan 0.000 0.530 224 T N -1.172 113.365 114.554 -0.029 0.000 3.016 224 T HA 0.087 4.436 4.350 -0.001 0.000 0.271 224 T C 0.988 175.669 174.700 -0.032 0.000 0.968 224 T CA -0.255 61.829 62.100 -0.026 0.000 0.891 224 T CB -0.386 68.467 68.868 -0.026 0.000 1.149 224 T HN 0.160 nan 8.240 nan 0.000 0.524 225 C N 5.339 124.616 119.300 -0.038 0.000 2.592 225 C HA 0.237 4.696 4.460 -0.001 0.000 0.408 225 C C -0.309 174.660 174.990 -0.035 0.000 1.436 225 C CA -1.309 57.685 59.018 -0.041 0.000 1.595 225 C CB 0.680 28.393 27.740 -0.044 0.000 2.487 225 C HN 0.401 nan 8.230 nan 0.000 0.610 226 P HA -0.046 nan 4.420 nan 0.000 0.225 226 P C 0.877 178.158 177.300 -0.031 0.000 1.156 226 P CA 1.337 64.420 63.100 -0.029 0.000 0.787 226 P CB 0.030 31.713 31.700 -0.028 0.000 0.802 227 K N -1.042 119.334 120.400 -0.039 0.000 2.374 227 K HA 0.210 4.529 4.320 -0.001 0.000 0.196 227 K C 1.214 177.783 176.600 -0.052 0.000 1.023 227 K CA 0.631 56.889 56.287 -0.047 0.000 1.103 227 K CB -0.039 32.426 32.500 -0.059 0.000 0.848 227 K HN 0.206 nan 8.250 nan 0.000 0.528 228 G N 1.623 110.397 108.800 -0.044 0.000 2.159 228 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.256 228 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.256 228 G C 0.009 174.881 174.900 -0.048 0.000 0.977 228 G CA -0.062 45.013 45.100 -0.042 0.000 0.652 228 G HN 0.123 nan 8.290 nan 0.000 0.531 229 L N 0.269 121.459 121.223 -0.056 0.000 2.466 229 L HA 0.450 4.789 4.340 -0.001 0.000 0.257 229 L C 0.957 177.798 176.870 -0.048 0.000 1.189 229 L CA 0.087 54.892 54.840 -0.058 0.000 0.813 229 L CB 0.819 42.838 42.059 -0.067 0.000 1.118 229 L HN 0.305 nan 8.230 nan 0.000 0.471 230 N N 0.726 119.399 118.700 -0.045 0.000 2.851 230 N HA 0.298 5.037 4.740 -0.001 0.000 0.248 230 N C -2.074 173.403 175.510 -0.055 0.000 1.221 230 N CA -1.220 51.803 53.050 -0.047 0.000 0.847 230 N CB 1.025 39.487 38.487 -0.042 0.000 1.150 230 N HN 0.343 nan 8.380 nan 0.000 0.507 231 P HA 0.015 nan 4.420 nan 0.000 0.216 231 P C 1.504 178.756 177.300 -0.081 0.000 1.153 231 P CA 0.725 63.789 63.100 -0.061 0.000 0.844 231 P CB 0.190 31.859 31.700 -0.052 0.000 0.787 232 G N 0.813 109.570 108.800 -0.072 0.000 2.476 232 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.218 232 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.218 232 G C 1.679 176.522 174.900 -0.095 0.000 1.164 232 G CA 1.572 46.628 45.100 -0.073 0.000 0.768 232 G HN 0.256 nan 8.290 nan 0.000 0.560 233 K N 1.141 121.484 120.400 -0.094 0.000 2.032 233 K HA 0.039 4.358 4.320 -0.001 0.000 0.209 233 K C 2.641 179.124 176.600 -0.194 0.000 1.048 233 K CA 1.853 58.073 56.287 -0.110 0.000 0.927 233 K CB -0.687 31.764 32.500 -0.082 0.000 0.712 233 K HN 0.209 nan 8.250 nan 0.000 0.441 234 A N 0.362 123.036 122.820 -0.243 0.000 1.933 234 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 234 A C 2.190 179.478 177.584 -0.494 0.000 1.175 234 A CA 1.695 53.435 52.037 -0.495 0.000 0.628 234 A CB -0.638 18.150 19.000 -0.352 0.000 0.814 234 A HN 0.359 nan 8.150 nan 0.000 0.444 235 I N 0.070 120.485 120.570 -0.258 0.000 2.208 235 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 235 I C 2.899 178.907 176.117 -0.183 0.000 1.097 235 I CA 1.361 62.549 61.300 -0.187 0.000 1.363 235 I CB -0.279 37.656 38.000 -0.108 0.000 1.051 235 I HN 0.320 nan 8.210 nan 0.000 0.413 236 A N -0.274 122.451 122.820 -0.160 0.000 1.972 236 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 236 A C 2.199 179.712 177.584 -0.119 0.000 1.169 236 A CA 1.812 53.782 52.037 -0.111 0.000 0.635 236 A CB -0.521 18.430 19.000 -0.082 0.000 0.810 236 A HN 0.354 nan 8.150 nan 0.000 0.446 237 E N -0.062 120.008 120.200 -0.218 0.000 2.106 237 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 237 E C 1.757 178.302 176.600 -0.091 0.000 0.984 237 E CA 0.922 57.206 56.400 -0.194 0.000 0.806 237 E CB -0.310 29.144 29.700 -0.411 0.000 0.750 237 E HN 0.724 nan 8.360 nan 0.000 0.458 238 I N 0.486 120.961 120.570 -0.158 0.000 2.142 238 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 238 I C 2.093 178.203 176.117 -0.012 0.000 1.078 238 I CA 1.184 62.471 61.300 -0.020 0.000 1.343 238 I CB -0.270 37.698 38.000 -0.054 0.000 1.046 238 I HN 0.012 nan 8.210 nan 0.000 0.405 239 K N 0.972 121.339 120.400 -0.054 0.000 2.044 239 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 239 K C 2.174 178.823 176.600 0.080 0.000 1.049 239 K CA 1.558 57.851 56.287 0.010 0.000 0.927 239 K CB -0.191 32.310 32.500 0.002 0.000 0.713 239 K HN 0.257 nan 8.250 nan 0.000 0.443 240 K N 0.363 120.794 120.400 0.052 0.000 2.057 240 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 240 K C 2.153 178.821 176.600 0.112 0.000 1.049 240 K CA 1.427 57.758 56.287 0.073 0.000 0.931 240 K CB -0.093 32.437 32.500 0.050 0.000 0.714 240 K HN 0.199 nan 8.250 nan 0.000 0.440 241 M N -0.024 119.648 119.600 0.120 0.000 2.296 241 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 241 M C 2.063 178.508 176.300 0.242 0.000 1.064 241 M CA 1.048 56.440 55.300 0.153 0.000 1.109 241 M CB -0.015 32.656 32.600 0.119 0.000 1.396 241 M HN 0.107 nan 8.290 nan 0.000 0.430 242 M N -0.664 119.068 119.600 0.220 0.000 2.254 242 M HA -0.045 4.434 4.480 -0.001 0.000 0.265 242 M C 2.146 178.690 176.300 0.408 0.000 1.066 242 M CA 1.243 56.752 55.300 0.348 0.000 1.123 242 M CB -0.923 31.847 32.600 0.283 0.000 1.388 242 M HN 0.278 nan 8.290 nan 0.000 0.425 243 A N -0.364 122.605 122.820 0.248 0.000 2.195 243 A HA 0.027 4.347 4.320 -0.001 0.000 0.210 243 A C 2.053 179.690 177.584 0.087 0.000 1.165 243 A CA 1.276 53.398 52.037 0.141 0.000 0.806 243 A CB -0.497 18.567 19.000 0.106 0.000 0.847 243 A HN 0.531 nan 8.150 nan 0.000 0.482 244 T N -2.859 111.779 114.554 0.140 0.000 3.034 244 T HA 0.150 4.499 4.350 -0.001 0.000 0.248 244 T C 0.891 175.640 174.700 0.082 0.000 1.040 244 T CA 0.309 62.463 62.100 0.091 0.000 1.107 244 T CB -0.840 68.088 68.868 0.100 0.000 0.932 244 T HN 0.513 nan 8.240 nan 0.000 0.474 245 Y N 2.635 122.956 120.300 0.036 0.000 2.683 245 Y HA 0.424 4.974 4.550 -0.001 0.000 0.340 245 Y C 0.359 176.271 175.900 0.019 0.000 1.245 245 Y CA -1.388 56.729 58.100 0.028 0.000 1.485 245 Y CB 0.448 38.928 38.460 0.033 0.000 1.328 245 Y HN -0.195 nan 8.280 nan 0.000 0.603 246 K N 2.189 122.594 120.400 0.009 0.000 2.117 246 K HA 0.154 4.474 4.320 -0.001 0.000 0.240 246 K C -0.135 176.399 176.600 -0.109 0.000 1.031 246 K CA -0.125 56.118 56.287 -0.073 0.000 0.909 246 K CB 0.629 33.129 32.500 -0.001 0.000 1.097 246 K HN 1.046 nan 8.250 nan 0.000 0.492 247 E N 0.000 120.148 120.200 -0.086 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 247 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440