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 3ae4_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 0.000 177.308 177.300 0.014 0.000 1.155 9 P CA 0.000 63.108 63.100 0.014 0.000 0.800 9 P CB 0.000 31.708 31.700 0.013 0.000 0.726 10 R N 1.726 122.237 120.500 0.019 0.000 2.713 10 R HA 0.475 4.815 4.340 -0.001 0.000 0.282 10 R C -0.771 175.544 176.300 0.025 0.000 1.472 10 R CA -0.311 55.799 56.100 0.017 0.000 1.060 10 R CB 1.123 31.432 30.300 0.016 0.000 1.237 10 R HN 0.388 nan 8.270 nan 0.000 0.484 11 I N 3.055 123.637 120.570 0.019 0.000 2.301 11 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 11 I C 0.019 176.140 176.117 0.007 0.000 1.046 11 I CA -0.523 60.794 61.300 0.029 0.000 1.282 11 I CB 1.001 39.018 38.000 0.028 0.000 1.409 11 I HN 0.202 nan 8.210 nan 0.000 0.484 12 K N 7.081 127.492 120.400 0.018 0.000 2.185 12 K HA 0.431 4.751 4.320 -0.001 0.000 0.269 12 K C -0.903 175.635 176.600 -0.104 0.000 0.987 12 K CA -0.534 55.699 56.287 -0.091 0.000 0.865 12 K CB 0.994 33.414 32.500 -0.134 0.000 1.090 12 K HN 0.307 nan 8.250 nan 0.000 0.450 13 K N 3.207 123.482 120.400 -0.207 0.000 2.130 13 K HA 0.400 4.720 4.320 -0.001 0.000 0.268 13 K C -0.993 175.422 176.600 -0.308 0.000 0.983 13 K CA -0.419 55.801 56.287 -0.111 0.000 0.893 13 K CB 0.892 33.352 32.500 -0.066 0.000 1.066 13 K HN 0.320 nan 8.250 nan 0.000 0.450 14 F N 1.104 121.083 119.950 0.049 0.000 2.477 14 F HA 0.398 4.924 4.527 -0.001 0.000 0.335 14 F C -0.063 175.765 175.800 0.047 0.000 1.130 14 F CA -0.949 57.081 58.000 0.050 0.000 0.948 14 F CB 1.890 40.932 39.000 0.070 0.000 1.154 14 F HN 0.498 nan 8.300 nan 0.000 0.439 15 A N 5.848 128.750 122.820 0.137 0.000 2.294 15 A HA 0.761 5.080 4.320 -0.001 0.000 0.316 15 A C -0.551 177.037 177.584 0.007 0.000 1.359 15 A CA -0.343 51.722 52.037 0.047 0.000 0.956 15 A CB -0.245 18.751 19.000 -0.007 0.000 1.155 15 A HN 0.737 nan 8.150 nan 0.000 0.544 16 I N 2.154 122.742 120.570 0.031 0.000 2.433 16 I HA 0.203 4.372 4.170 -0.001 0.000 0.292 16 I C -0.437 175.639 176.117 -0.068 0.000 1.001 16 I CA -0.862 60.438 61.300 -0.000 0.000 1.119 16 I CB 1.625 39.703 38.000 0.129 0.000 1.289 16 I HN 0.708 nan 8.210 nan 0.000 0.438 17 Y N 6.880 127.010 120.300 -0.282 0.000 2.620 17 Y HA 0.216 4.765 4.550 -0.001 0.000 0.330 17 Y C -0.200 175.634 175.900 -0.111 0.000 1.186 17 Y CA 0.301 58.268 58.100 -0.222 0.000 1.467 17 Y CB 0.286 38.640 38.460 -0.177 0.000 1.262 17 Y HN 0.421 nan 8.280 nan 0.000 0.550 18 R N 5.482 125.704 120.500 -0.463 0.000 2.628 18 R HA 0.256 4.595 4.340 -0.001 0.000 0.288 18 R C -2.176 173.992 176.300 -0.221 0.000 0.980 18 R CA -0.905 55.020 56.100 -0.292 0.000 0.891 18 R CB 1.671 31.718 30.300 -0.422 0.000 1.188 18 R HN 0.922 nan 8.270 nan 0.000 0.450 19 W N 3.664 124.902 121.300 -0.104 0.000 3.089 19 W HA 0.210 4.869 4.660 -0.001 0.000 0.333 19 W C -1.346 175.209 176.519 0.060 0.000 1.053 19 W CA -0.446 56.896 57.345 -0.005 0.000 1.257 19 W CB 1.149 30.645 29.460 0.059 0.000 1.281 19 W HN 0.419 nan 8.180 nan 0.000 0.427 20 D N 7.078 127.168 120.400 -0.517 0.000 2.249 20 D HA 0.225 4.865 4.640 -0.001 0.000 0.246 20 D C -1.631 173.981 176.300 -1.147 0.000 1.114 20 D CA -1.557 52.104 54.000 -0.565 0.000 0.854 20 D CB 2.604 43.229 40.800 -0.292 0.000 1.132 20 D HN 0.126 nan 8.370 nan 0.000 0.461 21 P HA 0.022 nan 4.420 nan 0.000 0.221 21 P C 0.501 177.553 177.300 -0.413 0.000 1.155 21 P CA 0.510 63.049 63.100 -0.935 0.000 0.812 21 P CB 0.558 32.058 31.700 -0.334 0.000 0.801 22 D N -0.714 119.514 120.400 -0.286 0.000 2.347 22 D HA -0.007 4.633 4.640 -0.001 0.000 0.213 22 D C 0.690 176.903 176.300 -0.145 0.000 0.985 22 D CA 0.544 54.450 54.000 -0.157 0.000 0.879 22 D CB 0.036 40.773 40.800 -0.106 0.000 0.919 22 D HN 0.206 nan 8.370 nan 0.000 0.526 23 K N 1.147 121.424 120.400 -0.205 0.000 2.234 23 K HA 0.138 4.458 4.320 -0.001 0.000 0.282 23 K C -0.463 176.067 176.600 -0.117 0.000 1.039 23 K CA -0.203 55.995 56.287 -0.148 0.000 0.928 23 K CB 0.785 33.191 32.500 -0.157 0.000 1.039 23 K HN -0.223 nan 8.250 nan 0.000 0.470 24 T N 2.811 117.329 114.554 -0.061 0.000 2.817 24 T HA 0.149 4.499 4.350 -0.001 0.000 0.295 24 T C 1.111 175.808 174.700 -0.004 0.000 0.958 24 T CA 0.534 62.620 62.100 -0.023 0.000 1.157 24 T CB 0.676 69.537 68.868 -0.012 0.000 0.898 24 T HN 0.890 nan 8.240 nan 0.000 0.536 25 G N 3.495 112.315 108.800 0.034 0.000 2.196 25 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.268 25 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.268 25 G C -0.016 174.931 174.900 0.079 0.000 0.975 25 G CA 0.297 45.438 45.100 0.068 0.000 0.648 25 G HN 0.879 nan 8.290 nan 0.000 0.538 26 D N 0.824 121.247 120.400 0.039 0.000 2.342 26 D HA 0.447 5.086 4.640 -0.001 0.000 0.260 26 D C 1.013 177.439 176.300 0.209 0.000 1.278 26 D CA -0.061 53.965 54.000 0.043 0.000 0.910 26 D CB 0.432 41.201 40.800 -0.051 0.000 1.079 26 D HN 0.075 nan 8.370 nan 0.000 0.496 27 K N 3.773 124.337 120.400 0.274 0.000 2.399 27 K HA 0.496 4.815 4.320 -0.001 0.000 0.247 27 K C -2.327 174.536 176.600 0.437 0.000 1.036 27 K CA -2.180 54.357 56.287 0.417 0.000 0.977 27 K CB -0.459 32.168 32.500 0.212 0.000 1.272 27 K HN 0.304 nan 8.250 nan 0.000 0.501 28 P HA 0.159 nan 4.420 nan 0.000 0.276 28 P C -0.590 176.707 177.300 -0.005 0.000 1.230 28 P CA 0.293 63.380 63.100 -0.022 0.000 0.776 28 P CB 0.530 32.105 31.700 -0.207 0.000 0.888 29 H N 0.890 119.810 119.070 -0.250 0.000 2.933 29 H HA 0.525 5.081 4.556 -0.001 0.000 0.310 29 H C -1.293 173.928 175.328 -0.178 0.000 1.351 29 H CA -1.034 54.925 56.048 -0.148 0.000 1.137 29 H CB 0.531 30.250 29.762 -0.071 0.000 1.853 29 H HN 0.104 nan 8.280 nan 0.000 0.539 30 M N 1.579 121.142 119.600 -0.062 0.000 2.268 30 M HA 0.346 4.826 4.480 -0.001 0.000 0.344 30 M C -0.230 176.050 176.300 -0.033 0.000 1.106 30 M CA -0.382 54.851 55.300 -0.112 0.000 1.010 30 M CB 1.539 34.114 32.600 -0.041 0.000 1.649 30 M HN 0.677 nan 8.290 nan 0.000 0.443 31 Q N 1.101 120.843 119.800 -0.096 0.000 2.337 31 Q HA 0.540 4.880 4.340 -0.001 0.000 0.266 31 Q C -1.109 174.762 176.000 -0.215 0.000 1.023 31 Q CA -0.335 55.388 55.803 -0.133 0.000 0.829 31 Q CB 1.801 30.449 28.738 -0.151 0.000 1.306 31 Q HN 0.708 nan 8.270 nan 0.000 0.449 32 T N 3.406 117.782 114.554 -0.297 0.000 2.795 32 T HA 0.451 4.801 4.350 -0.001 0.000 0.282 32 T C -1.240 173.227 174.700 -0.388 0.000 0.980 32 T CA -0.167 61.814 62.100 -0.199 0.000 1.012 32 T CB 0.284 69.097 68.868 -0.092 0.000 0.936 32 T HN 0.350 nan 8.240 nan 0.000 0.457 33 Y N 0.898 121.262 120.300 0.108 0.000 2.409 33 Y HA 0.421 4.971 4.550 -0.001 0.000 0.343 33 Y C 0.538 176.539 175.900 0.169 0.000 0.973 33 Y CA -1.115 57.052 58.100 0.111 0.000 1.064 33 Y CB 1.669 40.175 38.460 0.076 0.000 1.207 33 Y HN 0.565 nan 8.280 nan 0.000 0.452 34 E N 4.023 124.378 120.200 0.258 0.000 2.133 34 E HA 0.473 4.822 4.350 -0.001 0.000 0.274 34 E C -1.049 175.665 176.600 0.190 0.000 0.930 34 E CA -0.549 55.967 56.400 0.193 0.000 0.770 34 E CB 1.604 31.366 29.700 0.103 0.000 1.104 34 E HN 0.347 nan 8.360 nan 0.000 0.403 35 I N 2.141 122.844 120.570 0.222 0.000 2.509 35 I HA 0.186 4.356 4.170 -0.001 0.000 0.293 35 I C -0.220 175.976 176.117 0.131 0.000 1.020 35 I CA -0.863 60.544 61.300 0.178 0.000 1.088 35 I CB 1.860 39.994 38.000 0.224 0.000 1.267 35 I HN 0.486 nan 8.210 nan 0.000 0.430 36 D N 5.656 126.107 120.400 0.086 0.000 2.325 36 D HA 0.210 4.849 4.640 -0.001 0.000 0.251 36 D C 0.900 177.239 176.300 0.064 0.000 1.196 36 D CA -0.060 53.978 54.000 0.063 0.000 0.866 36 D CB 1.023 41.849 40.800 0.043 0.000 1.101 36 D HN 0.395 nan 8.370 nan 0.000 0.476 37 L N 3.372 124.633 121.223 0.065 0.000 2.610 37 L HA 0.023 4.363 4.340 -0.001 0.000 0.232 37 L C 1.483 178.377 176.870 0.039 0.000 1.149 37 L CA 0.304 55.181 54.840 0.062 0.000 0.872 37 L CB -0.240 41.857 42.059 0.064 0.000 0.992 37 L HN 0.403 nan 8.230 nan 0.000 0.447 38 N N 0.261 118.980 118.700 0.032 0.000 2.354 38 N HA -0.082 4.657 4.740 -0.001 0.000 0.179 38 N C 0.558 176.080 175.510 0.019 0.000 1.021 38 N CA 0.611 53.675 53.050 0.022 0.000 0.887 38 N CB 0.123 38.621 38.487 0.019 0.000 0.974 38 N HN 0.418 nan 8.380 nan 0.000 0.437 39 N N -0.269 118.443 118.700 0.021 0.000 2.380 39 N HA 0.223 4.962 4.740 -0.001 0.000 0.255 39 N C -1.395 174.123 175.510 0.012 0.000 1.158 39 N CA -0.208 52.851 53.050 0.015 0.000 0.878 39 N CB 0.779 39.275 38.487 0.015 0.000 1.138 39 N HN 0.062 nan 8.380 nan 0.000 0.509 40 C N 0.222 119.531 119.300 0.014 0.000 2.811 40 C HA 0.603 5.062 4.460 -0.001 0.000 0.352 40 C C 0.884 175.880 174.990 0.010 0.000 1.098 40 C CA -0.601 58.422 59.018 0.009 0.000 1.295 40 C CB -0.055 27.695 27.740 0.017 0.000 1.758 40 C HN 0.507 nan 8.230 nan 0.000 0.488 41 G N 5.256 114.056 108.800 0.000 0.000 2.690 41 G HA2 0.354 4.313 3.960 -0.001 0.000 0.239 41 G HA3 0.354 4.313 3.960 -0.001 0.000 0.239 41 G C -1.371 173.533 174.900 0.007 0.000 1.233 41 G CA -0.334 44.767 45.100 0.002 0.000 0.847 41 G HN 0.632 nan 8.290 nan 0.000 0.588 42 P HA -0.002 nan 4.420 nan 0.000 0.222 42 P C 0.730 178.042 177.300 0.020 0.000 1.153 42 P CA 0.930 64.041 63.100 0.018 0.000 0.798 42 P CB 0.184 31.892 31.700 0.012 0.000 0.796 43 M N -1.145 118.457 119.600 0.004 0.000 2.283 43 M HA 0.099 4.579 4.480 -0.001 0.000 0.314 43 M C 1.595 177.883 176.300 -0.020 0.000 1.153 43 M CA -0.732 54.566 55.300 -0.003 0.000 1.084 43 M CB 0.616 33.207 32.600 -0.014 0.000 1.468 43 M HN -0.326 nan 8.290 nan 0.000 0.474 44 V N 1.304 121.203 119.914 -0.024 0.000 2.427 44 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 44 V C 2.131 178.118 176.094 -0.179 0.000 1.051 44 V CA 1.230 63.496 62.300 -0.058 0.000 1.048 44 V CB -0.760 31.053 31.823 -0.017 0.000 0.666 44 V HN 0.757 nan 8.190 nan 0.000 0.456 45 L N 0.584 121.713 121.223 -0.156 0.000 1.989 45 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 45 L C 2.235 178.993 176.870 -0.188 0.000 1.071 45 L CA 2.131 56.847 54.840 -0.205 0.000 0.749 45 L CB -0.939 41.054 42.059 -0.110 0.000 0.890 45 L HN 0.324 nan 8.230 nan 0.000 0.431 46 D N -0.156 120.176 120.400 -0.114 0.000 2.191 46 D HA -0.279 4.360 4.640 -0.001 0.000 0.195 46 D C 2.060 178.277 176.300 -0.139 0.000 1.003 46 D CA 1.677 55.625 54.000 -0.088 0.000 0.867 46 D CB -0.158 40.612 40.800 -0.050 0.000 0.926 46 D HN 0.574 nan 8.370 nan 0.000 0.450 47 A N 0.724 123.410 122.820 -0.223 0.000 1.854 47 A HA -0.087 4.233 4.320 -0.001 0.000 0.214 47 A C 2.491 179.819 177.584 -0.427 0.000 1.192 47 A CA 0.771 52.585 52.037 -0.370 0.000 0.611 47 A CB -0.839 17.764 19.000 -0.662 0.000 0.832 47 A HN 0.177 nan 8.150 nan 0.000 0.442 48 L N 0.170 121.095 121.223 -0.498 0.000 2.043 48 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 48 L C 2.432 179.144 176.870 -0.265 0.000 1.075 48 L CA 1.156 55.654 54.840 -0.571 0.000 0.752 48 L CB -0.657 40.785 42.059 -1.027 0.000 0.891 48 L HN 0.380 nan 8.230 nan 0.000 0.432 49 I N -0.155 120.345 120.570 -0.117 0.000 2.286 49 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 49 I C 2.540 178.655 176.117 -0.005 0.000 1.115 49 I CA 1.505 62.858 61.300 0.088 0.000 1.392 49 I CB -1.005 37.036 38.000 0.068 0.000 1.065 49 I HN 0.374 nan 8.210 nan 0.000 0.418 50 K N 1.404 121.756 120.400 -0.080 0.000 2.057 50 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 50 K C 2.259 178.806 176.600 -0.088 0.000 1.050 50 K CA 1.661 57.903 56.287 -0.075 0.000 0.935 50 K CB -0.134 32.316 32.500 -0.082 0.000 0.715 50 K HN 0.359 nan 8.250 nan 0.000 0.439 51 I N -0.118 120.355 120.570 -0.162 0.000 2.315 51 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 51 I C 2.031 178.052 176.117 -0.160 0.000 1.117 51 I CA 1.540 62.716 61.300 -0.206 0.000 1.404 51 I CB -0.311 37.428 38.000 -0.435 0.000 1.071 51 I HN -0.033 nan 8.210 nan 0.000 0.419 52 K N 1.266 121.611 120.400 -0.093 0.000 2.063 52 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 52 K C 1.624 178.209 176.600 -0.026 0.000 1.048 52 K CA 2.208 58.483 56.287 -0.020 0.000 0.928 52 K CB -0.234 32.324 32.500 0.095 0.000 0.713 52 K HN 0.445 nan 8.250 nan 0.000 0.442 53 N N -0.223 118.464 118.700 -0.022 0.000 2.424 53 N HA 0.006 4.745 4.740 -0.001 0.000 0.178 53 N C 0.482 175.985 175.510 -0.013 0.000 1.060 53 N CA 0.806 53.847 53.050 -0.016 0.000 0.901 53 N CB 0.604 39.085 38.487 -0.010 0.000 0.979 53 N HN 0.387 nan 8.380 nan 0.000 0.451 54 E N -1.280 118.910 120.200 -0.016 0.000 2.489 54 E HA 0.230 4.580 4.350 -0.001 0.000 0.208 54 E C 0.842 177.450 176.600 0.013 0.000 0.814 54 E CA 0.002 56.401 56.400 -0.001 0.000 1.348 54 E CB 0.873 30.573 29.700 0.000 0.000 1.334 54 E HN 0.056 nan 8.360 nan 0.000 0.672 55 I N 0.318 120.893 120.570 0.007 0.000 3.132 55 I HA 0.181 4.351 4.170 -0.001 0.000 0.255 55 I C 0.188 176.347 176.117 0.069 0.000 1.118 55 I CA 0.656 61.991 61.300 0.058 0.000 1.463 55 I CB -0.113 37.955 38.000 0.114 0.000 1.356 55 I HN -0.079 nan 8.210 nan 0.000 0.463 56 D N 0.306 120.709 120.400 0.005 0.000 2.890 56 D HA 0.227 4.867 4.640 -0.001 0.000 0.233 56 D C 0.267 176.552 176.300 -0.025 0.000 1.306 56 D CA -0.105 53.911 54.000 0.027 0.000 0.929 56 D CB 1.500 42.378 40.800 0.131 0.000 1.512 56 D HN 0.030 nan 8.370 nan 0.000 0.568 57 S N 1.045 116.741 115.700 -0.007 0.000 2.634 57 S HA 0.047 4.517 4.470 -0.001 0.000 0.221 57 S C 1.120 175.705 174.600 -0.025 0.000 0.952 57 S CA -0.152 58.034 58.200 -0.024 0.000 0.930 57 S CB 0.105 63.290 63.200 -0.025 0.000 0.780 57 S HN 0.414 nan 8.310 nan 0.000 0.498 58 T N 1.801 116.354 114.554 -0.000 0.000 3.067 58 T HA 0.241 4.590 4.350 -0.001 0.000 0.257 58 T C 0.435 175.145 174.700 0.017 0.000 1.105 58 T CA -0.232 61.871 62.100 0.006 0.000 1.104 58 T CB -0.276 68.611 68.868 0.030 0.000 0.925 58 T HN 0.323 nan 8.240 nan 0.000 0.498 59 L N 3.496 124.735 121.223 0.026 0.000 2.615 59 L HA 0.144 4.484 4.340 -0.001 0.000 0.271 59 L C -0.312 176.605 176.870 0.079 0.000 1.183 59 L CA 0.902 55.790 54.840 0.081 0.000 0.933 59 L CB -0.119 41.969 42.059 0.048 0.000 1.199 59 L HN -0.016 nan 8.230 nan 0.000 0.487 60 T N 6.892 121.512 114.554 0.110 0.000 2.786 60 T HA 0.691 5.040 4.350 -0.001 0.000 0.283 60 T C -0.770 174.008 174.700 0.131 0.000 0.992 60 T CA -0.165 61.925 62.100 -0.017 0.000 0.954 60 T CB 0.500 69.367 68.868 -0.001 0.000 0.934 60 T HN 0.412 nan 8.240 nan 0.000 0.440 61 F N -0.414 119.536 119.950 -0.000 0.000 2.686 61 F HA 0.684 5.210 4.527 -0.001 0.000 0.311 61 F C -0.755 175.046 175.800 0.002 0.000 1.128 61 F CA -1.673 56.327 58.000 0.000 0.000 0.946 61 F CB 1.276 40.264 39.000 -0.020 0.000 1.336 61 F HN 0.185 nan 8.300 nan 0.000 0.457 62 R N 2.189 122.815 120.500 0.211 0.000 2.349 62 R HA 0.703 5.043 4.340 -0.001 0.000 0.299 62 R C -0.638 175.780 176.300 0.197 0.000 1.027 62 R CA -0.931 55.244 56.100 0.125 0.000 0.958 62 R CB 1.357 31.717 30.300 0.100 0.000 1.047 62 R HN 0.833 nan 8.270 nan 0.000 0.468 63 R N 0.461 121.038 120.500 0.128 0.000 2.634 63 R HA 0.299 4.638 4.340 -0.001 0.000 0.263 63 R C -1.167 175.173 176.300 0.066 0.000 1.060 63 R CA -0.644 55.532 56.100 0.127 0.000 0.898 63 R CB 1.455 31.884 30.300 0.215 0.000 1.253 63 R HN 0.647 nan 8.270 nan 0.000 0.461 64 S N 0.358 116.089 115.700 0.053 0.000 3.984 64 S HA 0.012 4.481 4.470 -0.001 0.000 0.221 64 S C 1.462 176.079 174.600 0.028 0.000 1.149 64 S CA 0.669 58.889 58.200 0.033 0.000 0.950 64 S CB -0.602 62.615 63.200 0.028 0.000 1.216 64 S HN 0.827 nan 8.310 nan 0.000 0.547 65 C N 3.475 122.791 119.300 0.026 0.000 2.492 65 C HA 0.458 4.917 4.460 -0.001 0.000 0.279 65 C C 1.433 176.433 174.990 0.016 0.000 1.335 65 C CA 0.911 59.940 59.018 0.019 0.000 1.734 65 C CB -1.652 26.098 27.740 0.016 0.000 2.027 65 C HN 0.914 nan 8.230 nan 0.000 0.496 66 R N 1.338 121.849 120.500 0.018 0.000 3.405 66 R HA -0.274 4.065 4.340 -0.001 0.000 0.258 66 R C 0.237 176.541 176.300 0.006 0.000 1.030 66 R CA 1.751 57.858 56.100 0.012 0.000 0.691 66 R CB -2.782 27.525 30.300 0.013 0.000 1.093 66 R HN 0.822 nan 8.270 nan 0.000 0.448 67 E N -0.807 119.396 120.200 0.005 0.000 2.603 67 E HA 0.155 4.505 4.350 -0.001 0.000 0.218 67 E C 0.853 177.452 176.600 -0.001 0.000 0.878 67 E CA 0.317 56.719 56.400 0.003 0.000 1.348 67 E CB 0.609 30.312 29.700 0.005 0.000 1.318 67 E HN 0.710 nan 8.360 nan 0.000 0.673 68 G N 1.915 110.714 108.800 -0.001 0.000 2.204 68 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.244 68 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.244 68 G C 0.343 175.238 174.900 -0.009 0.000 1.062 68 G CA 0.574 45.670 45.100 -0.006 0.000 0.798 68 G HN 0.282 nan 8.290 nan 0.000 0.496 69 I N -1.959 118.609 120.570 -0.002 0.000 4.338 69 I HA 0.235 4.405 4.170 -0.001 0.000 0.329 69 I C 2.116 178.237 176.117 0.006 0.000 1.378 69 I CA 0.382 61.680 61.300 -0.003 0.000 1.170 69 I CB -0.371 37.630 38.000 0.002 0.000 1.206 69 I HN 0.422 nan 8.210 nan 0.000 0.432 70 C N -0.015 119.292 119.300 0.013 0.000 2.535 70 C HA 0.754 5.213 4.460 -0.001 0.000 0.310 70 C C 1.847 176.855 174.990 0.030 0.000 1.344 70 C CA 0.292 59.323 59.018 0.023 0.000 1.831 70 C CB -0.164 27.592 27.740 0.026 0.000 2.284 70 C HN 0.780 nan 8.230 nan 0.000 0.523 71 G N 1.045 109.859 108.800 0.022 0.000 2.130 71 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 71 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 71 G C 0.701 175.621 174.900 0.033 0.000 0.999 71 G CA 0.578 45.690 45.100 0.021 0.000 0.686 71 G HN 0.587 nan 8.290 nan 0.000 0.515 72 S N -1.013 114.712 115.700 0.041 0.000 2.421 72 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 72 S C 2.608 177.243 174.600 0.057 0.000 1.035 72 S CA 1.282 59.517 58.200 0.058 0.000 0.953 72 S CB -0.155 63.084 63.200 0.065 0.000 0.810 72 S HN 0.760 nan 8.310 nan 0.000 0.497 73 C N 1.705 121.029 119.300 0.040 0.000 2.440 73 C HA 0.226 4.686 4.460 -0.001 0.000 0.282 73 C C 1.862 176.855 174.990 0.005 0.000 1.223 73 C CA 0.021 59.054 59.018 0.025 0.000 1.744 73 C CB -1.618 26.119 27.740 -0.006 0.000 2.061 73 C HN 0.690 nan 8.230 nan 0.000 0.456 74 A N 0.953 123.763 122.820 -0.017 0.000 2.312 74 A HA -0.180 4.140 4.320 -0.001 0.000 0.286 74 A C 0.110 177.670 177.584 -0.040 0.000 1.425 74 A CA 1.533 53.546 52.037 -0.041 0.000 0.748 74 A CB -1.814 17.150 19.000 -0.060 0.000 1.126 74 A HN 0.815 nan 8.150 nan 0.000 0.368 75 M N -1.179 118.403 119.600 -0.030 0.000 2.755 75 M HA 0.600 5.080 4.480 -0.001 0.000 0.298 75 M C 0.065 176.362 176.300 -0.005 0.000 1.251 75 M CA -0.950 54.338 55.300 -0.020 0.000 0.817 75 M CB 1.285 33.874 32.600 -0.018 0.000 1.760 75 M HN 0.300 nan 8.290 nan 0.000 0.473 76 N N 2.209 120.923 118.700 0.023 0.000 2.645 76 N HA 0.267 5.007 4.740 -0.001 0.000 0.233 76 N C -1.486 174.079 175.510 0.091 0.000 1.058 76 N CA -0.204 52.878 53.050 0.053 0.000 0.942 76 N CB 0.382 38.903 38.487 0.057 0.000 1.210 76 N HN 0.581 nan 8.380 nan 0.000 0.512 77 I N 2.873 123.478 120.570 0.060 0.000 2.342 77 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 77 I C 0.736 176.897 176.117 0.072 0.000 1.010 77 I CA -0.315 61.025 61.300 0.067 0.000 1.308 77 I CB 0.412 38.439 38.000 0.044 0.000 1.400 77 I HN 0.438 nan 8.210 nan 0.000 0.488 78 N N 5.645 124.398 118.700 0.090 0.000 2.708 78 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 78 N C 1.066 176.615 175.510 0.064 0.000 1.017 78 N CA 1.190 54.285 53.050 0.074 0.000 0.742 78 N CB -0.800 37.713 38.487 0.044 0.000 0.943 78 N HN 1.130 nan 8.380 nan 0.000 0.539 79 G N -2.953 105.894 108.800 0.077 0.000 2.307 79 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.210 79 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.210 79 G C 0.268 175.194 174.900 0.043 0.000 1.005 79 G CA 0.335 45.466 45.100 0.051 0.000 0.634 79 G HN 0.921 nan 8.290 nan 0.000 0.496 80 G N -0.328 108.497 108.800 0.042 0.000 2.630 80 G HA2 0.565 4.525 3.960 -0.001 0.000 0.296 80 G HA3 0.565 4.525 3.960 -0.001 0.000 0.296 80 G C -1.064 173.850 174.900 0.023 0.000 1.285 80 G CA -0.591 44.528 45.100 0.032 0.000 0.958 80 G HN 0.252 nan 8.290 nan 0.000 0.479 81 N N 0.553 119.260 118.700 0.011 0.000 2.472 81 N HA 0.616 5.356 4.740 -0.001 0.000 0.277 81 N C 0.291 175.790 175.510 -0.019 0.000 1.081 81 N CA -0.020 53.025 53.050 -0.009 0.000 0.973 81 N CB 1.684 40.156 38.487 -0.026 0.000 1.105 81 N HN 0.774 nan 8.380 nan 0.000 0.470 82 T N -2.040 112.501 114.554 -0.021 0.000 2.637 82 T HA 0.501 4.851 4.350 -0.001 0.000 0.303 82 T C -0.699 173.984 174.700 -0.028 0.000 1.288 82 T CA -0.814 61.271 62.100 -0.024 0.000 1.040 82 T CB 0.620 69.480 68.868 -0.014 0.000 1.644 82 T HN 0.160 nan 8.240 nan 0.000 0.480 83 L N 1.459 122.667 121.223 -0.025 0.000 2.287 83 L HA 0.655 4.995 4.340 -0.001 0.000 0.287 83 L C 1.699 178.554 176.870 -0.025 0.000 1.022 83 L CA -1.051 53.775 54.840 -0.024 0.000 0.814 83 L CB 1.425 43.472 42.059 -0.021 0.000 1.217 83 L HN 1.019 nan 8.230 nan 0.000 0.420 84 A N 2.371 125.169 122.820 -0.036 0.000 1.917 84 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 84 A C 2.226 179.782 177.584 -0.047 0.000 1.182 84 A CA 2.119 54.123 52.037 -0.054 0.000 0.633 84 A CB -0.875 18.062 19.000 -0.106 0.000 0.819 84 A HN 1.007 nan 8.150 nan 0.000 0.448 85 C N -3.000 116.278 119.300 -0.036 0.000 2.437 85 C HA 0.081 4.541 4.460 -0.001 0.000 0.283 85 C C 2.332 177.312 174.990 -0.017 0.000 1.424 85 C CA 1.440 60.443 59.018 -0.025 0.000 1.782 85 C CB -1.618 26.116 27.740 -0.010 0.000 1.833 85 C HN 0.489 nan 8.230 nan 0.000 0.532 86 T N -0.647 113.898 114.554 -0.015 0.000 3.010 86 T HA 0.224 4.573 4.350 -0.001 0.000 0.257 86 T C 0.500 175.195 174.700 -0.008 0.000 1.020 86 T CA -0.244 61.849 62.100 -0.011 0.000 0.938 86 T CB -0.275 68.586 68.868 -0.012 0.000 1.049 86 T HN 0.659 nan 8.240 nan 0.000 0.522 87 R N 2.617 123.113 120.500 -0.008 0.000 2.265 87 R HA 0.434 4.774 4.340 -0.001 0.000 0.319 87 R C -0.252 176.053 176.300 0.009 0.000 1.006 87 R CA -0.669 55.431 56.100 0.001 0.000 0.880 87 R CB 0.397 30.698 30.300 0.002 0.000 1.077 87 R HN 0.233 nan 8.270 nan 0.000 0.454 88 R N 4.394 124.902 120.500 0.013 0.000 2.459 88 R HA 0.331 4.671 4.340 -0.001 0.000 0.281 88 R C -0.161 176.161 176.300 0.037 0.000 1.050 88 R CA -0.685 55.428 56.100 0.022 0.000 1.055 88 R CB 0.561 30.870 30.300 0.016 0.000 1.045 88 R HN 0.496 nan 8.270 nan 0.000 0.495 89 I N 1.930 122.535 120.570 0.059 0.000 2.618 89 I HA -0.096 4.073 4.170 -0.001 0.000 0.284 89 I C 0.645 176.783 176.117 0.035 0.000 1.146 89 I CA 0.236 61.587 61.300 0.084 0.000 1.425 89 I CB 0.373 38.466 38.000 0.154 0.000 1.383 89 I HN 0.535 nan 8.210 nan 0.000 0.562 90 D N 5.605 126.010 120.400 0.008 0.000 2.349 90 D HA -0.037 4.602 4.640 -0.001 0.000 0.266 90 D C 1.340 177.624 176.300 -0.026 0.000 1.293 90 D CA 0.080 54.072 54.000 -0.014 0.000 0.926 90 D CB 0.970 41.754 40.800 -0.028 0.000 1.090 90 D HN 0.669 nan 8.370 nan 0.000 0.502 91 T N 0.622 115.169 114.554 -0.012 0.000 3.139 91 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 91 T C 0.925 175.611 174.700 -0.023 0.000 1.164 91 T CA -0.038 62.056 62.100 -0.011 0.000 1.075 91 T CB -0.286 68.581 68.868 -0.000 0.000 0.904 91 T HN 0.378 nan 8.240 nan 0.000 0.540 92 N N 1.138 119.819 118.700 -0.032 0.000 2.406 92 N HA 0.123 4.862 4.740 -0.001 0.000 0.265 92 N C 0.874 176.351 175.510 -0.054 0.000 1.203 92 N CA -0.344 52.685 53.050 -0.036 0.000 0.945 92 N CB 0.350 38.818 38.487 -0.032 0.000 1.165 92 N HN 0.328 nan 8.380 nan 0.000 0.485 93 L N 2.737 123.933 121.223 -0.045 0.000 2.201 93 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 93 L C 1.541 178.377 176.870 -0.057 0.000 1.105 93 L CA 0.686 55.493 54.840 -0.054 0.000 0.775 93 L CB -0.180 41.859 42.059 -0.033 0.000 0.913 93 L HN 0.564 nan 8.230 nan 0.000 0.440 94 D N 0.417 120.790 120.400 -0.044 0.000 2.264 94 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 94 D C 0.763 177.035 176.300 -0.047 0.000 0.966 94 D CA 0.926 54.904 54.000 -0.038 0.000 0.864 94 D CB 0.157 40.941 40.800 -0.026 0.000 0.933 94 D HN 0.349 nan 8.370 nan 0.000 0.499 95 K N 0.602 120.966 120.400 -0.061 0.000 2.118 95 K HA 0.359 4.679 4.320 -0.001 0.000 0.264 95 K C -0.467 176.066 176.600 -0.111 0.000 1.000 95 K CA -0.463 55.783 56.287 -0.070 0.000 0.929 95 K CB 2.863 35.325 32.500 -0.063 0.000 1.021 95 K HN -0.213 nan 8.250 nan 0.000 0.463 96 V N 1.902 121.755 119.914 -0.102 0.000 2.384 96 V HA 0.204 4.323 4.120 -0.001 0.000 0.287 96 V C -0.615 175.395 176.094 -0.139 0.000 1.020 96 V CA -0.377 61.840 62.300 -0.139 0.000 0.850 96 V CB 1.613 33.387 31.823 -0.081 0.000 0.987 96 V HN 0.732 nan 8.190 nan 0.000 0.436 97 S N 6.276 121.823 115.700 -0.255 0.000 2.488 97 S HA 0.325 4.794 4.470 -0.001 0.000 0.278 97 S C -0.165 174.436 174.600 0.002 0.000 1.259 97 S CA -0.096 58.018 58.200 -0.144 0.000 1.061 97 S CB 0.130 63.185 63.200 -0.243 0.000 0.910 97 S HN 0.742 nan 8.310 nan 0.000 0.491 98 K N 3.187 123.610 120.400 0.040 0.000 2.263 98 K HA 0.423 4.743 4.320 -0.001 0.000 0.272 98 K C -1.053 175.585 176.600 0.063 0.000 1.033 98 K CA -0.298 56.020 56.287 0.052 0.000 0.884 98 K CB 0.783 33.359 32.500 0.127 0.000 1.107 98 K HN 0.378 nan 8.250 nan 0.000 0.460 99 I N 3.803 124.353 120.570 -0.034 0.000 2.362 99 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 99 I C -0.866 175.151 176.117 -0.168 0.000 0.994 99 I CA -0.397 60.890 61.300 -0.023 0.000 1.158 99 I CB 0.750 38.751 38.000 0.002 0.000 1.315 99 I HN 0.477 nan 8.210 nan 0.000 0.451 100 Y N 6.357 126.663 120.300 0.009 0.000 2.570 100 Y HA 0.592 5.141 4.550 -0.001 0.000 0.345 100 Y C -2.287 173.534 175.900 -0.133 0.000 1.014 100 Y CA -2.289 55.776 58.100 -0.059 0.000 1.063 100 Y CB 2.052 40.460 38.460 -0.088 0.000 1.272 100 Y HN 0.374 nan 8.280 nan 0.000 0.477 101 P HA 0.133 nan 4.420 nan 0.000 0.274 101 P C -0.740 176.490 177.300 -0.117 0.000 1.237 101 P CA -0.376 62.650 63.100 -0.125 0.000 0.793 101 P CB 0.656 32.200 31.700 -0.259 0.000 0.977 102 L N 3.077 124.243 121.223 -0.095 0.000 2.678 102 L HA -0.034 4.305 4.340 -0.001 0.000 0.285 102 L C -1.723 175.066 176.870 -0.135 0.000 1.233 102 L CA -0.955 53.829 54.840 -0.094 0.000 0.920 102 L CB -0.838 41.160 42.059 -0.101 0.000 1.176 102 L HN 0.276 nan 8.230 nan 0.000 0.495 103 P HA -0.144 nan 4.420 nan 0.000 0.266 103 P C 0.067 177.227 177.300 -0.234 0.000 1.186 103 P CA 0.299 63.240 63.100 -0.265 0.000 0.767 103 P CB 0.188 31.755 31.700 -0.222 0.000 0.820 104 H N 1.052 119.806 119.070 -0.527 0.000 2.527 104 H HA -0.181 4.374 4.556 -0.001 0.000 0.321 104 H C -0.889 174.282 175.328 -0.263 0.000 1.092 104 H CA 0.774 56.562 56.048 -0.435 0.000 1.118 104 H CB -0.854 28.602 29.762 -0.510 0.000 1.536 104 H HN 0.289 nan 8.280 nan 0.000 0.407 105 M N 1.084 120.516 119.600 -0.279 0.000 2.550 105 M HA 0.169 4.649 4.480 -0.001 0.000 0.292 105 M C -0.217 175.894 176.300 -0.316 0.000 1.221 105 M CA -0.846 54.331 55.300 -0.205 0.000 0.873 105 M CB 1.665 34.223 32.600 -0.071 0.000 1.727 105 M HN 0.034 nan 8.290 nan 0.000 0.459 106 Y N 0.909 121.164 120.300 -0.075 0.000 2.496 106 Y HA 0.221 4.771 4.550 -0.001 0.000 0.334 106 Y C 0.508 176.366 175.900 -0.070 0.000 1.080 106 Y CA -0.191 57.855 58.100 -0.091 0.000 1.355 106 Y CB 0.262 38.694 38.460 -0.046 0.000 1.193 106 Y HN 0.247 nan 8.280 nan 0.000 0.523 107 V N 6.357 126.275 119.914 0.006 0.000 2.461 107 V HA 0.037 4.156 4.120 -0.001 0.000 0.275 107 V C 1.039 177.228 176.094 0.160 0.000 1.047 107 V CA -0.049 62.278 62.300 0.044 0.000 0.955 107 V CB 0.733 32.567 31.823 0.019 0.000 0.988 107 V HN 0.812 nan 8.190 nan 0.000 0.471 108 I N 3.032 123.740 120.570 0.230 0.000 2.235 108 I HA 0.100 4.270 4.170 -0.001 0.000 0.241 108 I C 1.033 177.418 176.117 0.448 0.000 1.085 108 I CA 1.036 62.514 61.300 0.298 0.000 1.378 108 I CB 0.079 38.195 38.000 0.193 0.000 1.076 108 I HN 0.539 nan 8.210 nan 0.000 0.415 109 K N 0.498 121.117 120.400 0.365 0.000 2.580 109 K HA 0.148 4.468 4.320 -0.001 0.000 0.258 109 K C -1.235 175.544 176.600 0.298 0.000 0.936 109 K CA -0.485 56.014 56.287 0.354 0.000 0.852 109 K CB 1.332 33.932 32.500 0.166 0.000 1.329 109 K HN 0.013 nan 8.250 nan 0.000 0.430 110 D N 1.228 121.841 120.400 0.356 0.000 3.574 110 D HA -0.305 4.335 4.640 -0.001 0.000 0.153 110 D C 0.851 177.323 176.300 0.286 0.000 0.965 110 D CA 2.143 56.339 54.000 0.327 0.000 1.047 110 D CB -0.481 40.450 40.800 0.219 0.000 0.492 110 D HN 0.582 nan 8.370 nan 0.000 0.492 111 L N 0.184 121.531 121.223 0.207 0.000 2.627 111 L HA 0.221 4.561 4.340 -0.001 0.000 0.232 111 L C 0.195 177.129 176.870 0.107 0.000 1.150 111 L CA -0.127 54.789 54.840 0.127 0.000 0.917 111 L CB 0.159 42.288 42.059 0.117 0.000 1.104 111 L HN -0.006 nan 8.230 nan 0.000 0.445 112 V N 2.373 122.364 119.914 0.128 0.000 2.333 112 V HA 0.341 4.461 4.120 -0.001 0.000 0.274 112 V C -1.975 174.176 176.094 0.095 0.000 1.028 112 V CA -1.329 61.035 62.300 0.106 0.000 0.851 112 V CB 1.103 32.991 31.823 0.109 0.000 1.000 112 V HN 0.027 nan 8.190 nan 0.000 0.456 113 P HA 0.326 nan 4.420 nan 0.000 0.285 113 P C -1.076 176.269 177.300 0.075 0.000 1.285 113 P CA -0.689 62.439 63.100 0.048 0.000 0.854 113 P CB 1.387 33.080 31.700 -0.010 0.000 1.180 114 D N 1.022 121.483 120.400 0.102 0.000 2.393 114 D HA 0.152 4.791 4.640 -0.001 0.000 0.232 114 D C 0.708 177.061 176.300 0.088 0.000 1.192 114 D CA -0.075 53.995 54.000 0.118 0.000 0.882 114 D CB -0.164 40.723 40.800 0.146 0.000 1.038 114 D HN 0.218 nan 8.370 nan 0.000 0.499 115 L N 2.518 123.762 121.223 0.035 0.000 2.592 115 L HA -0.028 4.311 4.340 -0.001 0.000 0.227 115 L C 2.207 179.011 176.870 -0.110 0.000 1.127 115 L CA 0.015 54.778 54.840 -0.129 0.000 0.884 115 L CB -0.037 41.788 42.059 -0.391 0.000 1.065 115 L HN 0.316 nan 8.230 nan 0.000 0.457 116 S N -0.325 115.453 115.700 0.130 0.000 2.400 116 S HA -0.246 4.224 4.470 -0.001 0.000 0.232 116 S C 1.660 176.386 174.600 0.211 0.000 1.025 116 S CA 1.738 60.095 58.200 0.261 0.000 0.993 116 S CB -0.506 62.823 63.200 0.215 0.000 0.808 116 S HN 0.549 nan 8.310 nan 0.000 0.478 117 N N 1.271 120.073 118.700 0.169 0.000 2.106 117 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 117 N C 1.468 177.098 175.510 0.200 0.000 1.029 117 N CA 1.421 54.572 53.050 0.169 0.000 0.848 117 N CB -0.652 37.936 38.487 0.169 0.000 1.007 117 N HN 0.376 nan 8.380 nan 0.000 0.423 118 F N 0.345 120.324 119.950 0.049 0.000 2.063 118 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 118 F C 1.612 177.448 175.800 0.060 0.000 1.109 118 F CA 1.653 59.663 58.000 0.017 0.000 1.212 118 F CB -0.805 38.089 39.000 -0.177 0.000 0.973 118 F HN 0.112 nan 8.300 nan 0.000 0.480 119 Y N 0.460 120.822 120.300 0.104 0.000 2.165 119 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 119 Y C 2.668 178.586 175.900 0.029 0.000 1.155 119 Y CA 0.937 59.049 58.100 0.020 0.000 1.164 119 Y CB -1.643 36.894 38.460 0.128 0.000 0.978 119 Y HN 0.195 nan 8.280 nan 0.000 0.513 120 A N -0.209 122.732 122.820 0.201 0.000 1.930 120 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 120 A C 2.140 179.760 177.584 0.059 0.000 1.175 120 A CA 1.575 53.683 52.037 0.119 0.000 0.627 120 A CB -0.633 18.430 19.000 0.106 0.000 0.815 120 A HN 0.549 nan 8.150 nan 0.000 0.443 121 Q N -1.961 117.862 119.800 0.038 0.000 2.084 121 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 121 Q C 2.009 178.002 176.000 -0.012 0.000 0.978 121 Q CA 1.677 57.482 55.803 0.003 0.000 0.844 121 Q CB -0.378 28.367 28.738 0.013 0.000 0.898 121 Q HN 0.803 nan 8.270 nan 0.000 0.426 122 Y N 1.918 122.102 120.300 -0.194 0.000 2.165 122 Y HA -0.259 4.290 4.550 -0.001 0.000 0.286 122 Y C 2.218 178.071 175.900 -0.077 0.000 1.155 122 Y CA 1.681 59.684 58.100 -0.161 0.000 1.164 122 Y CB -0.088 38.252 38.460 -0.199 0.000 0.978 122 Y HN -0.098 nan 8.280 nan 0.000 0.513 123 K N -0.203 120.155 120.400 -0.070 0.000 2.152 123 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 123 K C 2.066 178.582 176.600 -0.139 0.000 1.048 123 K CA 1.602 57.816 56.287 -0.122 0.000 0.933 123 K CB -0.250 32.247 32.500 -0.006 0.000 0.721 123 K HN 0.488 nan 8.250 nan 0.000 0.447 124 S N 0.429 116.068 115.700 -0.102 0.000 2.496 124 S HA -0.052 4.418 4.470 -0.001 0.000 0.224 124 S C 1.838 176.360 174.600 -0.131 0.000 0.996 124 S CA 0.518 58.666 58.200 -0.087 0.000 0.927 124 S CB -0.518 62.658 63.200 -0.040 0.000 0.774 124 S HN 0.535 nan 8.310 nan 0.000 0.524 125 I N -1.096 119.364 120.570 -0.184 0.000 3.578 125 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 125 I C -0.412 175.492 176.117 -0.355 0.000 1.280 125 I CA 0.061 61.242 61.300 -0.197 0.000 1.347 125 I CB -0.635 37.291 38.000 -0.123 0.000 1.051 125 I HN 0.083 nan 8.210 nan 0.000 0.460 126 E N 1.610 121.507 120.200 -0.505 0.000 2.484 126 E HA -0.104 4.246 4.350 -0.001 0.000 0.181 126 E C -2.170 173.623 176.600 -1.345 0.000 1.458 126 E CA 0.086 55.901 56.400 -0.975 0.000 0.667 126 E CB -1.198 27.955 29.700 -0.911 0.000 1.125 126 E HN 0.441 nan 8.360 nan 0.000 0.384 127 P HA 0.055 nan 4.420 nan 0.000 0.226 127 P C -1.094 175.711 177.300 -0.825 0.000 1.783 127 P CA 0.503 63.117 63.100 -0.810 0.000 0.980 127 P CB -0.770 30.546 31.700 -0.639 0.000 1.967 128 Y N -1.765 117.755 120.300 -1.300 0.000 2.638 128 Y HA 0.508 5.057 4.550 -0.001 0.000 0.335 128 Y C -0.736 174.337 175.900 -1.379 0.000 1.155 128 Y CA -2.151 55.276 58.100 -1.122 0.000 1.046 128 Y CB 0.544 38.702 38.460 -0.504 0.000 1.303 128 Y HN -0.178 nan 8.280 nan 0.000 0.460 129 L N 2.986 123.864 121.223 -0.574 0.000 2.410 129 L HA 0.399 4.738 4.340 -0.001 0.000 0.273 129 L C -0.775 176.058 176.870 -0.063 0.000 1.152 129 L CA -0.002 54.730 54.840 -0.180 0.000 0.855 129 L CB 0.397 42.576 42.059 0.200 0.000 1.129 129 L HN 0.675 nan 8.230 nan 0.000 0.463 130 K N 5.566 125.918 120.400 -0.081 0.000 2.270 130 K HA 0.506 4.826 4.320 -0.001 0.000 0.255 130 K C -1.104 175.533 176.600 0.063 0.000 0.936 130 K CA -1.031 55.187 56.287 -0.115 0.000 0.809 130 K CB 2.064 34.278 32.500 -0.478 0.000 1.131 130 K HN 0.430 nan 8.250 nan 0.000 0.427 131 K N 1.977 122.432 120.400 0.091 0.000 2.328 131 K HA 0.303 4.623 4.320 -0.001 0.000 0.246 131 K C 0.553 177.316 176.600 0.272 0.000 0.955 131 K CA -0.783 55.601 56.287 0.161 0.000 0.817 131 K CB 1.892 34.436 32.500 0.073 0.000 1.208 131 K HN 0.324 nan 8.250 nan 0.000 0.432 132 K N 0.456 120.997 120.400 0.235 0.000 2.062 132 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 132 K C 0.276 176.942 176.600 0.111 0.000 1.051 132 K CA 1.204 57.601 56.287 0.183 0.000 0.941 132 K CB 0.168 32.685 32.500 0.029 0.000 0.719 132 K HN 0.509 nan 8.250 nan 0.000 0.440 133 D N 1.350 121.791 120.400 0.069 0.000 2.473 133 D HA 0.071 4.711 4.640 -0.001 0.000 0.226 133 D C -0.034 176.305 176.300 0.064 0.000 1.089 133 D CA -0.014 54.018 54.000 0.053 0.000 0.883 133 D CB 0.926 41.746 40.800 0.033 0.000 1.029 133 D HN 0.020 nan 8.370 nan 0.000 0.517 134 E N 0.319 120.556 120.200 0.062 0.000 2.435 134 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 134 E C 1.859 178.490 176.600 0.053 0.000 1.029 134 E CA 0.208 56.644 56.400 0.059 0.000 0.865 134 E CB 0.024 29.744 29.700 0.033 0.000 0.833 134 E HN 0.329 nan 8.360 nan 0.000 0.510 135 S N 0.616 116.343 115.700 0.044 0.000 2.447 135 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 135 S C 1.590 176.214 174.600 0.040 0.000 1.006 135 S CA 0.652 58.873 58.200 0.033 0.000 0.957 135 S CB -0.069 63.147 63.200 0.026 0.000 0.773 135 S HN 0.077 nan 8.310 nan 0.000 0.507 136 Q N 1.519 121.356 119.800 0.062 0.000 2.220 136 Q HA 0.230 4.570 4.340 -0.001 0.000 0.205 136 Q C 0.148 176.200 176.000 0.087 0.000 0.865 136 Q CA 0.056 55.901 55.803 0.071 0.000 0.960 136 Q CB 0.274 29.061 28.738 0.083 0.000 1.097 136 Q HN 0.951 nan 8.270 nan 0.000 0.493 137 E N -1.276 118.972 120.200 0.080 0.000 2.349 137 E HA 0.422 4.772 4.350 -0.001 0.000 0.265 137 E C 0.602 177.193 176.600 -0.016 0.000 1.064 137 E CA 0.217 56.648 56.400 0.052 0.000 0.886 137 E CB 0.781 30.529 29.700 0.080 0.000 1.036 137 E HN 0.104 nan 8.360 nan 0.000 0.413 138 G N 2.753 111.507 108.800 -0.077 0.000 2.195 138 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.246 138 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.246 138 G C 0.721 175.581 174.900 -0.067 0.000 0.984 138 G CA 0.610 45.665 45.100 -0.075 0.000 0.633 138 G HN 0.661 nan 8.290 nan 0.000 0.525 139 K N -1.301 119.065 120.400 -0.057 0.000 2.436 139 K HA 0.379 4.698 4.320 -0.001 0.000 0.198 139 K C 0.528 177.104 176.600 -0.040 0.000 1.174 139 K CA -0.046 56.219 56.287 -0.037 0.000 0.951 139 K CB 0.473 32.965 32.500 -0.013 0.000 1.040 139 K HN 0.281 nan 8.250 nan 0.000 0.536 140 Q N 2.215 121.983 119.800 -0.053 0.000 2.365 140 Q HA 0.158 4.497 4.340 -0.001 0.000 0.269 140 Q C -1.090 174.840 176.000 -0.115 0.000 1.061 140 Q CA -0.479 55.302 55.803 -0.037 0.000 0.816 140 Q CB 2.471 31.230 28.738 0.034 0.000 1.325 140 Q HN 0.315 nan 8.270 nan 0.000 0.446 141 Q N 1.613 121.367 119.800 -0.076 0.000 2.304 141 Q HA 0.276 4.616 4.340 -0.001 0.000 0.260 141 Q C -0.818 175.197 176.000 0.025 0.000 0.965 141 Q CA -0.084 55.660 55.803 -0.098 0.000 0.898 141 Q CB 0.421 29.130 28.738 -0.047 0.000 1.196 141 Q HN 0.490 nan 8.270 nan 0.000 0.402 142 Y N 1.912 122.219 120.300 0.011 0.000 2.379 142 Y HA 0.144 4.694 4.550 -0.000 0.000 0.337 142 Y C 0.239 176.144 175.900 0.007 0.000 1.238 142 Y CA -0.961 57.147 58.100 0.013 0.000 1.405 142 Y CB 0.748 39.222 38.460 0.023 0.000 1.310 142 Y HN 0.475 nan 8.280 nan 0.000 0.569 143 L N 3.062 124.394 121.223 0.181 0.000 2.264 143 L HA 0.361 4.700 4.340 -0.001 0.000 0.289 143 L C -0.396 176.510 176.870 0.061 0.000 1.044 143 L CA -0.244 54.649 54.840 0.088 0.000 0.807 143 L CB 1.138 43.231 42.059 0.056 0.000 1.192 143 L HN 0.556 nan 8.230 nan 0.000 0.425 144 Q N 2.520 122.346 119.800 0.044 0.000 2.274 144 Q HA 0.334 4.673 4.340 -0.001 0.000 0.268 144 Q C -0.587 175.417 176.000 0.006 0.000 1.015 144 Q CA -0.540 55.275 55.803 0.020 0.000 0.775 144 Q CB 2.195 30.945 28.738 0.019 0.000 1.256 144 Q HN 0.772 nan 8.270 nan 0.000 0.442 145 S N 2.719 118.419 115.700 0.000 0.000 2.584 145 S HA 0.093 4.563 4.470 -0.001 0.000 0.270 145 S C 1.199 175.793 174.600 -0.010 0.000 1.346 145 S CA -0.345 57.853 58.200 -0.003 0.000 1.018 145 S CB 0.606 63.804 63.200 -0.003 0.000 0.899 145 S HN 0.830 nan 8.310 nan 0.000 0.542 146 I N -0.062 120.502 120.570 -0.009 0.000 2.361 146 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 146 I C 2.217 178.327 176.117 -0.013 0.000 1.133 146 I CA 1.892 63.184 61.300 -0.013 0.000 1.413 146 I CB -0.335 37.659 38.000 -0.009 0.000 1.073 146 I HN 0.974 nan 8.210 nan 0.000 0.424 147 E N 1.238 121.433 120.200 -0.009 0.000 2.051 147 E HA -0.285 4.064 4.350 -0.001 0.000 0.192 147 E C 2.079 178.672 176.600 -0.013 0.000 0.991 147 E CA 1.703 58.099 56.400 -0.007 0.000 0.799 147 E CB -0.184 29.514 29.700 -0.003 0.000 0.748 147 E HN 0.661 nan 8.360 nan 0.000 0.449 148 E N -0.157 120.033 120.200 -0.016 0.000 2.118 148 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 148 E C 2.192 178.769 176.600 -0.038 0.000 0.992 148 E CA 1.174 57.560 56.400 -0.025 0.000 0.804 148 E CB -0.060 29.628 29.700 -0.021 0.000 0.741 148 E HN 0.042 nan 8.360 nan 0.000 0.458 149 R N 1.526 122.001 120.500 -0.040 0.000 2.115 149 R HA -0.096 4.244 4.340 -0.001 0.000 0.226 149 R C 1.666 177.931 176.300 -0.059 0.000 1.100 149 R CA 1.412 57.473 56.100 -0.064 0.000 0.980 149 R CB -0.141 30.117 30.300 -0.069 0.000 0.875 149 R HN 0.117 nan 8.270 nan 0.000 0.445 150 E N 0.259 120.441 120.200 -0.030 0.000 2.265 150 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 150 E C 1.410 178.013 176.600 0.005 0.000 0.996 150 E CA 0.777 57.174 56.400 -0.006 0.000 0.832 150 E CB 0.094 29.796 29.700 0.003 0.000 0.756 150 E HN 0.350 nan 8.360 nan 0.000 0.491 151 K N 0.194 120.586 120.400 -0.013 0.000 2.280 151 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 151 K C 1.853 178.442 176.600 -0.017 0.000 1.047 151 K CA 0.718 56.995 56.287 -0.016 0.000 0.942 151 K CB 0.031 32.502 32.500 -0.048 0.000 0.739 151 K HN 0.214 nan 8.250 nan 0.000 0.457 152 L N 0.630 121.839 121.223 -0.024 0.000 2.509 152 L HA 0.027 4.366 4.340 -0.001 0.000 0.222 152 L C 0.201 177.175 176.870 0.173 0.000 1.123 152 L CA -0.080 54.763 54.840 0.005 0.000 0.856 152 L CB -0.189 41.819 42.059 -0.085 0.000 0.985 152 L HN -0.003 nan 8.230 nan 0.000 0.456 153 D N 0.932 121.423 120.400 0.152 0.000 2.443 153 D HA 0.208 4.847 4.640 -0.001 0.000 0.239 153 D C 1.292 177.654 176.300 0.103 0.000 1.136 153 D CA 1.348 55.470 54.000 0.204 0.000 0.879 153 D CB 1.167 42.046 40.800 0.131 0.000 1.195 153 D HN 0.233 nan 8.370 nan 0.000 0.443 154 G N 1.153 109.970 108.800 0.029 0.000 2.184 154 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.264 154 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.264 154 G C 0.867 175.749 174.900 -0.029 0.000 0.975 154 G CA 0.628 45.714 45.100 -0.023 0.000 0.642 154 G HN 0.485 nan 8.290 nan 0.000 0.536 155 L N -1.674 119.547 121.223 -0.003 0.000 2.588 155 L HA 0.229 4.569 4.340 -0.001 0.000 0.194 155 L C 2.382 179.229 176.870 -0.038 0.000 1.070 155 L CA 0.722 55.565 54.840 0.005 0.000 0.852 155 L CB -0.526 41.558 42.059 0.041 0.000 1.199 155 L HN 0.324 nan 8.230 nan 0.000 0.486 156 Y N 0.722 120.967 120.300 -0.091 0.000 2.352 156 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 156 Y C 1.835 177.704 175.900 -0.052 0.000 1.136 156 Y CA 0.863 58.901 58.100 -0.104 0.000 1.227 156 Y CB -0.694 37.692 38.460 -0.123 0.000 0.991 156 Y HN 0.087 nan 8.280 nan 0.000 0.545 157 E N 0.595 120.245 120.200 -0.917 0.000 2.463 157 E HA -0.084 4.266 4.350 -0.001 0.000 0.201 157 E C 0.913 177.340 176.600 -0.289 0.000 1.045 157 E CA 0.616 56.587 56.400 -0.714 0.000 0.872 157 E CB -0.423 28.911 29.700 -0.610 0.000 0.797 157 E HN 0.478 nan 8.360 nan 0.000 0.538 158 C N 0.363 119.551 119.300 -0.187 0.000 2.665 158 C HA -0.017 4.442 4.460 -0.001 0.000 0.416 158 C C 1.337 176.286 174.990 -0.069 0.000 1.305 158 C CA -0.264 58.695 59.018 -0.099 0.000 1.903 158 C CB -0.211 27.494 27.740 -0.059 0.000 2.704 158 C HN 0.368 nan 8.230 nan 0.000 0.629 159 I N 5.098 125.638 120.570 -0.049 0.000 4.081 159 I HA 0.262 4.431 4.170 -0.001 0.000 0.333 159 I C 1.173 177.291 176.117 0.001 0.000 1.413 159 I CA 0.158 61.443 61.300 -0.025 0.000 1.110 159 I CB -0.793 37.191 38.000 -0.026 0.000 1.082 159 I HN 0.871 nan 8.210 nan 0.000 0.402 160 L N 0.572 121.797 121.223 0.003 0.000 3.742 160 L HA -0.305 4.035 4.340 -0.001 0.000 0.431 160 L C 1.833 178.776 176.870 0.121 0.000 1.220 160 L CA 0.430 55.327 54.840 0.095 0.000 0.863 160 L CB -2.214 39.867 42.059 0.037 0.000 1.751 160 L HN 0.492 nan 8.230 nan 0.000 0.922 161 C N -2.114 117.188 119.300 0.004 0.000 2.481 161 C HA 0.553 5.012 4.460 -0.001 0.000 0.275 161 C C 2.120 176.975 174.990 -0.225 0.000 1.419 161 C CA 0.280 59.259 59.018 -0.065 0.000 1.773 161 C CB -0.085 27.619 27.740 -0.059 0.000 1.862 161 C HN 1.534 nan 8.230 nan 0.000 0.530 162 A N -1.169 121.445 122.820 -0.344 0.000 3.021 162 A HA -0.269 4.051 4.320 -0.001 0.000 0.257 162 A C 1.427 178.745 177.584 -0.444 0.000 1.277 162 A CA 1.036 52.635 52.037 -0.731 0.000 1.012 162 A CB -2.636 15.544 19.000 -1.367 0.000 1.147 162 A HN 0.808 nan 8.150 nan 0.000 0.861 163 C N -0.669 118.479 119.300 -0.252 0.000 2.413 163 C HA -0.230 4.229 4.460 -0.001 0.000 0.276 163 C C 2.994 177.886 174.990 -0.162 0.000 1.236 163 C CA 1.722 60.640 59.018 -0.167 0.000 1.735 163 C CB -1.746 25.930 27.740 -0.106 0.000 2.031 163 C HN 1.253 nan 8.230 nan 0.000 0.474 164 C N -0.123 119.077 119.300 -0.168 0.000 2.462 164 C HA -0.045 4.415 4.460 -0.001 0.000 0.278 164 C C 2.825 177.683 174.990 -0.220 0.000 1.253 164 C CA 1.272 60.197 59.018 -0.154 0.000 1.713 164 C CB -1.587 26.084 27.740 -0.115 0.000 2.049 164 C HN 0.541 nan 8.230 nan 0.000 0.477 165 S N 0.975 116.478 115.700 -0.328 0.000 2.400 165 S HA -0.143 4.326 4.470 -0.001 0.000 0.232 165 S C 1.793 176.079 174.600 -0.523 0.000 1.025 165 S CA 2.095 59.946 58.200 -0.582 0.000 0.993 165 S CB -0.714 61.921 63.200 -0.942 0.000 0.808 165 S HN 0.798 nan 8.310 nan 0.000 0.478 166 T N 1.299 115.657 114.554 -0.327 0.000 3.148 166 T HA 0.062 4.412 4.350 -0.001 0.000 0.253 166 T C 1.805 176.621 174.700 0.194 0.000 1.134 166 T CA 0.830 62.912 62.100 -0.030 0.000 1.051 166 T CB -0.086 68.721 68.868 -0.100 0.000 0.959 166 T HN 0.577 nan 8.240 nan 0.000 0.525 167 S N -0.811 114.881 115.700 -0.013 0.000 2.505 167 S HA 0.118 4.587 4.470 -0.001 0.000 0.216 167 S C 0.958 175.268 174.600 -0.485 0.000 1.018 167 S CA -0.547 57.641 58.200 -0.020 0.000 0.911 167 S CB -0.423 62.748 63.200 -0.049 0.000 0.818 167 S HN 0.446 nan 8.310 nan 0.000 0.497 168 C N 4.263 123.244 119.300 -0.531 0.000 2.555 168 C HA 0.511 4.971 4.460 -0.001 0.000 0.385 168 C C -1.306 172.955 174.990 -1.215 0.000 1.296 168 C CA -1.645 56.996 59.018 -0.628 0.000 1.757 168 C CB 0.479 28.096 27.740 -0.205 0.000 2.445 168 C HN 0.343 nan 8.230 nan 0.000 0.571 169 P HA -0.081 nan 4.420 nan 0.000 0.219 169 P C 1.701 178.510 177.300 -0.820 0.000 1.146 169 P CA 1.321 63.590 63.100 -1.384 0.000 0.808 169 P CB 0.151 31.432 31.700 -0.698 0.000 0.779 170 S N -1.953 113.511 115.700 -0.394 0.000 2.383 170 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 170 S C 1.728 176.312 174.600 -0.027 0.000 1.026 170 S CA 0.828 58.914 58.200 -0.190 0.000 0.981 170 S CB -1.011 61.928 63.200 -0.435 0.000 0.818 170 S HN 0.184 nan 8.310 nan 0.000 0.472 171 Y N 0.605 120.866 120.300 -0.065 0.000 2.373 171 Y HA -0.124 4.426 4.550 -0.001 0.000 0.293 171 Y C 1.773 177.623 175.900 -0.083 0.000 1.129 171 Y CA 1.115 59.252 58.100 0.061 0.000 1.226 171 Y CB -0.091 38.387 38.460 0.030 0.000 1.000 171 Y HN 0.289 nan 8.280 nan 0.000 0.549 172 W N -0.727 120.317 121.300 -0.427 0.000 2.353 172 W HA -0.196 4.464 4.660 -0.001 0.000 0.319 172 W C 2.101 178.053 176.519 -0.946 0.000 1.207 172 W CA 0.946 57.693 57.345 -0.996 0.000 1.291 172 W CB -1.690 26.974 29.460 -1.327 0.000 1.159 172 W HN 0.200 nan 8.180 nan 0.000 0.478 173 W N -0.383 120.892 121.300 -0.040 0.000 2.409 173 W HA -0.101 4.559 4.660 -0.001 0.000 0.299 173 W C 1.325 177.829 176.519 -0.025 0.000 1.203 173 W CA 0.838 58.169 57.345 -0.023 0.000 1.298 173 W CB -0.921 28.571 29.460 0.053 0.000 1.127 173 W HN -0.160 nan 8.180 nan 0.000 0.528 174 N N -0.640 118.163 118.700 0.170 0.000 2.291 174 N HA 0.127 4.867 4.740 -0.001 0.000 0.244 174 N C 1.473 176.985 175.510 0.004 0.000 1.216 174 N CA 0.216 53.346 53.050 0.134 0.000 0.879 174 N CB 0.575 39.222 38.487 0.267 0.000 1.167 174 N HN 0.046 nan 8.380 nan 0.000 0.515 175 G N 1.387 110.052 108.800 -0.225 0.000 2.605 175 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.222 175 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.222 175 G C 1.346 176.037 174.900 -0.348 0.000 1.092 175 G CA 1.518 46.216 45.100 -0.670 0.000 0.730 175 G HN 0.486 nan 8.290 nan 0.000 0.588 176 D N 0.533 120.857 120.400 -0.127 0.000 2.123 176 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 176 D C 2.008 178.276 176.300 -0.054 0.000 0.976 176 D CA 1.167 55.130 54.000 -0.061 0.000 0.831 176 D CB -0.363 40.418 40.800 -0.032 0.000 0.974 176 D HN 0.380 nan 8.370 nan 0.000 0.469 177 K N -1.876 118.498 120.400 -0.044 0.000 2.399 177 K HA 0.072 4.391 4.320 -0.001 0.000 0.196 177 K C -0.161 176.544 176.600 0.174 0.000 1.103 177 K CA -0.406 55.875 56.287 -0.010 0.000 0.986 177 K CB 0.633 32.984 32.500 -0.248 0.000 0.952 177 K HN 0.040 nan 8.250 nan 0.000 0.541 178 Y N 1.794 122.127 120.300 0.056 0.000 2.336 178 Y HA 0.123 4.672 4.550 -0.001 0.000 0.335 178 Y C 0.791 176.759 175.900 0.114 0.000 1.046 178 Y CA -0.783 57.379 58.100 0.104 0.000 1.198 178 Y CB 0.526 39.048 38.460 0.104 0.000 1.182 178 Y HN -0.092 nan 8.280 nan 0.000 0.502 179 L N 5.204 126.207 121.223 -0.366 0.000 2.217 179 L HA 0.138 4.478 4.340 -0.001 0.000 0.211 179 L C 1.248 177.948 176.870 -0.283 0.000 1.107 179 L CA 0.809 55.507 54.840 -0.237 0.000 0.783 179 L CB -0.904 41.065 42.059 -0.149 0.000 0.919 179 L HN 1.022 nan 8.230 nan 0.000 0.442 180 G N -0.345 107.874 108.800 -0.969 0.000 2.758 180 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 180 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 180 G C -2.132 172.606 174.900 -0.270 0.000 1.389 180 G CA -0.361 44.434 45.100 -0.509 0.000 0.845 180 G HN -0.012 nan 8.290 nan 0.000 0.572 181 P HA -0.100 nan 4.420 nan 0.000 0.215 181 P C 2.163 179.438 177.300 -0.042 0.000 1.157 181 P CA 2.765 65.827 63.100 -0.063 0.000 0.863 181 P CB -0.179 31.490 31.700 -0.053 0.000 0.787 182 A N 0.177 122.984 122.820 -0.022 0.000 1.873 182 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 182 A C 2.511 180.114 177.584 0.033 0.000 1.193 182 A CA 2.722 54.789 52.037 0.050 0.000 0.629 182 A CB -1.771 17.372 19.000 0.239 0.000 0.826 182 A HN 0.096 nan 8.150 nan 0.000 0.447 183 V N -0.235 119.681 119.914 0.003 0.000 2.379 183 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 183 V C 2.524 178.642 176.094 0.040 0.000 1.044 183 V CA 1.679 63.989 62.300 0.017 0.000 1.036 183 V CB -0.764 31.031 31.823 -0.046 0.000 0.664 183 V HN 0.536 nan 8.190 nan 0.000 0.453 184 L N -0.696 120.518 121.223 -0.015 0.000 2.083 184 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 184 L C 2.530 179.428 176.870 0.047 0.000 1.083 184 L CA 2.006 56.842 54.840 -0.006 0.000 0.752 184 L CB -0.423 41.606 42.059 -0.051 0.000 0.899 184 L HN 0.387 nan 8.230 nan 0.000 0.433 185 M N -0.772 118.854 119.600 0.043 0.000 2.108 185 M HA -0.256 4.223 4.480 -0.001 0.000 0.261 185 M C 2.303 178.681 176.300 0.130 0.000 1.066 185 M CA 1.684 57.031 55.300 0.078 0.000 1.107 185 M CB -0.037 32.586 32.600 0.038 0.000 1.356 185 M HN 0.180 nan 8.290 nan 0.000 0.406 186 Q N 0.314 120.195 119.800 0.134 0.000 2.119 186 Q HA -0.052 4.287 4.340 -0.001 0.000 0.201 186 Q C 2.269 178.405 176.000 0.226 0.000 0.972 186 Q CA 1.742 57.654 55.803 0.180 0.000 0.847 186 Q CB -0.843 28.107 28.738 0.354 0.000 0.903 186 Q HN 0.727 nan 8.270 nan 0.000 0.433 187 A N 0.323 123.263 122.820 0.202 0.000 1.908 187 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 187 A C 2.019 179.714 177.584 0.184 0.000 1.181 187 A CA 1.619 53.764 52.037 0.180 0.000 0.627 187 A CB -0.938 18.119 19.000 0.095 0.000 0.818 187 A HN 0.408 nan 8.150 nan 0.000 0.445 188 Y N 0.318 120.637 120.300 0.033 0.000 2.224 188 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 188 Y C 2.530 178.421 175.900 -0.017 0.000 1.146 188 Y CA 1.934 60.038 58.100 0.006 0.000 1.182 188 Y CB -0.281 38.173 38.460 -0.010 0.000 0.983 188 Y HN 0.287 nan 8.280 nan 0.000 0.524 189 R N -0.358 120.103 120.500 -0.065 0.000 2.105 189 R HA -0.233 4.107 4.340 -0.001 0.000 0.239 189 R C 1.709 177.765 176.300 -0.406 0.000 1.135 189 R CA 2.255 58.184 56.100 -0.284 0.000 0.967 189 R CB -1.019 29.092 30.300 -0.316 0.000 0.861 189 R HN 0.545 nan 8.270 nan 0.000 0.442 190 W N -0.129 121.127 121.300 -0.074 0.000 2.658 190 W HA 0.122 4.781 4.660 -0.002 0.000 0.263 190 W C 2.274 178.728 176.519 -0.107 0.000 1.274 190 W CA -0.010 57.285 57.345 -0.083 0.000 1.343 190 W CB -0.058 29.345 29.460 -0.095 0.000 1.106 190 W HN 0.013 nan 8.180 nan 0.000 0.615 191 M N 0.299 119.916 119.600 0.027 0.000 2.099 191 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 191 M C 1.993 178.215 176.300 -0.131 0.000 1.067 191 M CA 1.326 56.597 55.300 -0.048 0.000 1.124 191 M CB -0.488 32.075 32.600 -0.062 0.000 1.353 191 M HN -0.041 nan 8.290 nan 0.000 0.410 192 I N -1.615 118.779 120.570 -0.293 0.000 3.875 192 I HA 0.109 4.279 4.170 -0.001 0.000 0.329 192 I C -0.007 176.012 176.117 -0.163 0.000 1.295 192 I CA 0.416 61.559 61.300 -0.262 0.000 1.129 192 I CB -1.050 36.701 38.000 -0.415 0.000 1.008 192 I HN -0.012 nan 8.210 nan 0.000 0.413 193 D N 2.286 122.616 120.400 -0.116 0.000 2.358 193 D HA 0.020 4.660 4.640 -0.001 0.000 0.258 193 D C 1.546 177.843 176.300 -0.005 0.000 1.223 193 D CA 0.589 54.553 54.000 -0.060 0.000 0.886 193 D CB 1.482 42.273 40.800 -0.016 0.000 1.120 193 D HN 0.400 nan 8.370 nan 0.000 0.482 194 S N 4.465 120.153 115.700 -0.020 0.000 2.387 194 S HA -0.245 4.225 4.470 -0.001 0.000 0.230 194 S C 1.564 176.161 174.600 -0.004 0.000 1.035 194 S CA 0.851 59.043 58.200 -0.013 0.000 1.014 194 S CB -0.143 63.047 63.200 -0.018 0.000 0.836 194 S HN 0.588 nan 8.310 nan 0.000 0.466 195 R N 1.313 121.825 120.500 0.019 0.000 2.316 195 R HA 0.231 4.571 4.340 -0.001 0.000 0.202 195 R C 0.001 176.314 176.300 0.023 0.000 1.029 195 R CA 0.690 56.788 56.100 -0.005 0.000 1.018 195 R CB -0.411 29.931 30.300 0.070 0.000 0.888 195 R HN 0.475 nan 8.270 nan 0.000 0.471 196 D N 0.213 120.666 120.400 0.089 0.000 2.256 196 D HA 0.029 4.668 4.640 -0.001 0.000 0.250 196 D C 0.067 176.427 176.300 0.100 0.000 1.093 196 D CA -0.103 53.974 54.000 0.129 0.000 0.882 196 D CB 1.105 42.021 40.800 0.194 0.000 1.185 196 D HN -0.128 nan 8.370 nan 0.000 0.437 197 D N 2.276 122.779 120.400 0.170 0.000 2.379 197 D HA 0.034 4.673 4.640 -0.001 0.000 0.208 197 D C 0.310 176.642 176.300 0.053 0.000 1.065 197 D CA 0.212 54.278 54.000 0.109 0.000 0.848 197 D CB 0.181 41.052 40.800 0.118 0.000 0.949 197 D HN 0.374 nan 8.370 nan 0.000 0.509 198 F N 0.745 120.676 119.950 -0.031 0.000 2.750 198 F HA 0.147 4.673 4.527 -0.001 0.000 0.297 198 F C 1.832 177.601 175.800 -0.051 0.000 1.138 198 F CA -0.106 57.869 58.000 -0.041 0.000 1.346 198 F CB -0.065 38.902 39.000 -0.055 0.000 0.965 198 F HN -0.226 nan 8.300 nan 0.000 0.514 199 T N -0.956 113.633 114.554 0.058 0.000 2.597 199 T HA -0.292 4.058 4.350 -0.001 0.000 0.267 199 T C 2.046 176.705 174.700 -0.069 0.000 1.053 199 T CA 1.875 63.974 62.100 -0.000 0.000 1.165 199 T CB -0.164 68.694 68.868 -0.017 0.000 0.863 199 T HN 0.325 nan 8.240 nan 0.000 0.427 200 E N 1.084 121.233 120.200 -0.085 0.000 2.058 200 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 200 E C 2.286 178.805 176.600 -0.134 0.000 0.997 200 E CA 1.420 57.738 56.400 -0.137 0.000 0.801 200 E CB -0.064 29.621 29.700 -0.024 0.000 0.746 200 E HN 0.710 nan 8.360 nan 0.000 0.450 201 E N -0.034 120.144 120.200 -0.036 0.000 2.435 201 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 201 E C 1.932 178.541 176.600 0.015 0.000 1.029 201 E CA 0.245 56.658 56.400 0.022 0.000 0.865 201 E CB -0.299 29.462 29.700 0.103 0.000 0.833 201 E HN 0.212 nan 8.360 nan 0.000 0.510 202 R N 0.365 120.863 120.500 -0.005 0.000 2.115 202 R HA 0.125 4.465 4.340 -0.001 0.000 0.226 202 R C 2.424 178.685 176.300 -0.065 0.000 1.100 202 R CA 0.661 56.746 56.100 -0.025 0.000 0.980 202 R CB -0.097 30.200 30.300 -0.005 0.000 0.875 202 R HN 0.165 nan 8.270 nan 0.000 0.445 203 L N -0.376 120.755 121.223 -0.153 0.000 2.162 203 L HA 0.037 4.376 4.340 -0.001 0.000 0.205 203 L C 2.543 179.329 176.870 -0.140 0.000 1.086 203 L CA 0.749 55.452 54.840 -0.228 0.000 0.778 203 L CB -0.400 41.317 42.059 -0.570 0.000 0.928 203 L HN 0.157 nan 8.230 nan 0.000 0.446 204 A N 0.044 122.798 122.820 -0.110 0.000 2.024 204 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 204 A C 2.240 179.856 177.584 0.054 0.000 1.164 204 A CA 1.792 53.856 52.037 0.045 0.000 0.643 204 A CB -0.379 18.663 19.000 0.071 0.000 0.806 204 A HN 0.202 nan 8.150 nan 0.000 0.451 205 K N -0.551 119.861 120.400 0.020 0.000 2.283 205 K HA 0.097 4.417 4.320 -0.001 0.000 0.202 205 K C 1.184 177.807 176.600 0.037 0.000 1.048 205 K CA 0.765 57.067 56.287 0.025 0.000 0.948 205 K CB -0.250 32.249 32.500 -0.002 0.000 0.742 205 K HN 0.524 nan 8.250 nan 0.000 0.458 206 L N 0.544 121.789 121.223 0.036 0.000 2.628 206 L HA 0.126 4.465 4.340 -0.001 0.000 0.229 206 L C 0.203 177.143 176.870 0.116 0.000 1.137 206 L CA -0.186 54.678 54.840 0.040 0.000 0.909 206 L CB 0.224 42.267 42.059 -0.027 0.000 1.137 206 L HN 0.000 nan 8.230 nan 0.000 0.470 207 Q N 2.430 122.317 119.800 0.146 0.000 3.004 207 Q HA 0.094 4.434 4.340 -0.001 0.000 0.256 207 Q C -0.820 175.288 176.000 0.181 0.000 1.387 207 Q CA 0.363 56.283 55.803 0.196 0.000 0.962 207 Q CB -0.190 28.651 28.738 0.173 0.000 1.676 207 Q HN 0.569 nan 8.270 nan 0.000 0.568 208 D N -2.026 118.510 120.400 0.226 0.000 2.713 208 D HA 0.289 4.928 4.640 -0.001 0.000 0.306 208 D C -2.356 174.086 176.300 0.237 0.000 1.299 208 D CA -1.181 52.941 54.000 0.203 0.000 0.823 208 D CB 0.738 41.657 40.800 0.197 0.000 1.353 208 D HN -0.184 nan 8.370 nan 0.000 0.447 209 P HA 0.162 nan 4.420 nan 0.000 0.224 209 P C 0.454 177.685 177.300 -0.115 0.000 1.157 209 P CA 0.697 63.766 63.100 -0.053 0.000 0.799 209 P CB 0.068 31.597 31.700 -0.285 0.000 0.809 210 F N -0.830 119.220 119.950 0.166 0.000 2.500 210 F HA 0.078 4.605 4.527 -0.001 0.000 0.285 210 F C 2.415 178.349 175.800 0.224 0.000 1.088 210 F CA 0.580 58.678 58.000 0.163 0.000 1.432 210 F CB -0.900 38.179 39.000 0.132 0.000 1.131 210 F HN -0.258 nan 8.300 nan 0.000 0.582 211 S N 0.761 116.666 115.700 0.342 0.000 2.359 211 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 211 S C 1.837 176.556 174.600 0.199 0.000 1.039 211 S CA 2.101 60.433 58.200 0.221 0.000 1.042 211 S CB -0.501 62.773 63.200 0.123 0.000 0.915 211 S HN 0.365 nan 8.310 nan 0.000 0.439 212 L N -1.425 119.846 121.223 0.080 0.000 2.577 212 L HA 0.396 4.736 4.340 -0.001 0.000 0.225 212 L C 0.986 177.805 176.870 -0.086 0.000 1.053 212 L CA 0.739 55.546 54.840 -0.056 0.000 0.866 212 L CB -0.149 41.675 42.059 -0.391 0.000 1.132 212 L HN 0.124 nan 8.230 nan 0.000 0.486 213 Y N -0.203 120.130 120.300 0.054 0.000 2.477 213 Y HA 0.178 4.728 4.550 -0.001 0.000 0.303 213 Y C 1.669 177.401 175.900 -0.280 0.000 1.202 213 Y CA 0.011 58.056 58.100 -0.091 0.000 1.282 213 Y CB -0.336 38.078 38.460 -0.077 0.000 1.071 213 Y HN 0.109 nan 8.280 nan 0.000 0.510 214 R N -0.762 119.571 120.500 -0.278 0.000 2.299 214 R HA 0.050 4.389 4.340 -0.001 0.000 0.197 214 R C 0.200 175.886 176.300 -1.022 0.000 0.971 214 R CA -0.360 55.327 56.100 -0.688 0.000 1.030 214 R CB -0.858 28.969 30.300 -0.788 0.000 0.932 214 R HN 0.188 nan 8.270 nan 0.000 0.477 215 C N 1.945 120.850 119.300 -0.660 0.000 2.627 215 C HA 0.101 4.560 4.460 -0.001 0.000 0.404 215 C C 0.849 175.560 174.990 -0.464 0.000 1.340 215 C CA -0.430 58.331 59.018 -0.428 0.000 1.758 215 C CB -0.512 27.168 27.740 -0.100 0.000 2.501 215 C HN 0.527 nan 8.230 nan 0.000 0.588 216 H N 2.830 121.852 119.070 -0.080 0.000 2.505 216 H HA 0.118 4.673 4.556 -0.001 0.000 0.286 216 H C 0.912 176.219 175.328 -0.034 0.000 1.072 216 H CA 0.445 56.466 56.048 -0.045 0.000 1.141 216 H CB -0.186 29.548 29.762 -0.048 0.000 1.550 216 H HN 0.873 nan 8.280 nan 0.000 0.547 217 T N 1.194 115.758 114.554 0.017 0.000 3.782 217 T HA -0.159 4.190 4.350 -0.001 0.000 0.383 217 T C 1.336 176.039 174.700 0.005 0.000 0.762 217 T CA 0.401 62.503 62.100 0.003 0.000 2.005 217 T CB -1.949 66.923 68.868 0.007 0.000 1.765 217 T HN 0.428 nan 8.240 nan 0.000 0.774 218 I N 0.112 120.676 120.570 -0.010 0.000 2.716 218 I HA 0.003 4.173 4.170 -0.001 0.000 0.259 218 I C 1.740 177.832 176.117 -0.042 0.000 1.172 218 I CA 0.493 61.777 61.300 -0.026 0.000 1.478 218 I CB -0.054 37.913 38.000 -0.056 0.000 1.104 218 I HN 0.501 nan 8.210 nan 0.000 0.439 219 M N -0.245 119.327 119.600 -0.048 0.000 2.856 219 M HA -0.318 4.161 4.480 -0.001 0.000 0.189 219 M C 0.988 177.253 176.300 -0.057 0.000 0.612 219 M CA 0.636 55.908 55.300 -0.047 0.000 0.673 219 M CB -2.690 29.890 32.600 -0.032 0.000 2.440 219 M HN 0.429 nan 8.290 nan 0.000 0.437 220 N N -0.081 118.570 118.700 -0.083 0.000 2.104 220 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 220 N C 1.691 177.151 175.510 -0.084 0.000 1.024 220 N CA 1.960 54.955 53.050 -0.092 0.000 0.853 220 N CB 0.110 38.505 38.487 -0.153 0.000 1.008 220 N HN 0.845 nan 8.380 nan 0.000 0.424 221 C N -0.175 119.070 119.300 -0.092 0.000 2.386 221 C HA -0.102 4.357 4.460 -0.001 0.000 0.279 221 C C 2.669 177.620 174.990 -0.064 0.000 1.208 221 C CA 0.950 59.918 59.018 -0.084 0.000 1.747 221 C CB -1.490 26.203 27.740 -0.080 0.000 2.046 221 C HN 0.306 nan 8.230 nan 0.000 0.453 222 T N 1.014 115.536 114.554 -0.054 0.000 2.803 222 T HA 0.022 4.372 4.350 -0.001 0.000 0.269 222 T C 1.964 176.640 174.700 -0.039 0.000 1.052 222 T CA 2.010 64.084 62.100 -0.045 0.000 1.136 222 T CB -0.859 67.985 68.868 -0.040 0.000 0.864 222 T HN 0.829 nan 8.240 nan 0.000 0.467 223 G N -0.258 108.519 108.800 -0.039 0.000 2.534 223 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 223 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 223 G C 1.548 176.431 174.900 -0.028 0.000 1.128 223 G CA 1.194 46.276 45.100 -0.030 0.000 0.784 223 G HN 0.484 nan 8.290 nan 0.000 0.542 224 T N -0.891 113.641 114.554 -0.037 0.000 2.990 224 T HA 0.077 4.427 4.350 -0.001 0.000 0.249 224 T C 1.235 175.912 174.700 -0.039 0.000 1.039 224 T CA -0.181 61.899 62.100 -0.034 0.000 1.036 224 T CB -0.459 68.387 68.868 -0.037 0.000 0.994 224 T HN 0.207 nan 8.240 nan 0.000 0.489 225 C N 4.959 124.232 119.300 -0.045 0.000 2.437 225 C HA 0.120 4.579 4.460 -0.001 0.000 0.399 225 C C -0.342 174.624 174.990 -0.041 0.000 1.478 225 C CA -1.251 57.738 59.018 -0.048 0.000 1.538 225 C CB 0.687 28.398 27.740 -0.049 0.000 2.506 225 C HN 0.411 nan 8.230 nan 0.000 0.603 226 P HA -0.028 nan 4.420 nan 0.000 0.229 226 P C 0.771 178.049 177.300 -0.037 0.000 1.160 226 P CA 1.340 64.418 63.100 -0.036 0.000 0.777 226 P CB 0.050 31.728 31.700 -0.036 0.000 0.814 227 K N -1.278 119.095 120.400 -0.046 0.000 2.353 227 K HA 0.237 4.557 4.320 -0.001 0.000 0.195 227 K C 1.413 177.983 176.600 -0.051 0.000 1.031 227 K CA 0.679 56.934 56.287 -0.053 0.000 1.079 227 K CB -0.065 32.393 32.500 -0.070 0.000 0.857 227 K HN 0.209 nan 8.250 nan 0.000 0.535 228 G N 1.923 110.697 108.800 -0.044 0.000 2.179 228 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 228 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 228 G C 0.255 175.131 174.900 -0.040 0.000 0.977 228 G CA 0.187 45.265 45.100 -0.037 0.000 0.641 228 G HN 0.184 nan 8.290 nan 0.000 0.533 229 L N -0.428 120.765 121.223 -0.050 0.000 2.474 229 L HA 0.341 4.680 4.340 -0.001 0.000 0.259 229 L C 0.976 177.822 176.870 -0.040 0.000 1.232 229 L CA 0.007 54.817 54.840 -0.049 0.000 0.821 229 L CB 0.473 42.495 42.059 -0.061 0.000 1.108 229 L HN 0.246 nan 8.230 nan 0.000 0.495 230 N N 0.115 118.795 118.700 -0.034 0.000 2.841 230 N HA 0.236 4.975 4.740 -0.001 0.000 0.257 230 N C -2.124 173.360 175.510 -0.042 0.000 1.396 230 N CA -1.279 51.750 53.050 -0.035 0.000 0.823 230 N CB 1.079 39.548 38.487 -0.030 0.000 1.162 230 N HN 0.277 nan 8.380 nan 0.000 0.503 231 P HA -0.125 nan 4.420 nan 0.000 0.213 231 P C 1.514 178.777 177.300 -0.063 0.000 1.170 231 P CA 1.268 64.340 63.100 -0.047 0.000 0.902 231 P CB 0.073 31.745 31.700 -0.046 0.000 0.789 232 G N 0.017 108.783 108.800 -0.057 0.000 2.505 232 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.220 232 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.220 232 G C 1.657 176.507 174.900 -0.084 0.000 1.145 232 G CA 1.648 46.712 45.100 -0.060 0.000 0.761 232 G HN 0.253 nan 8.290 nan 0.000 0.571 233 K N 1.102 121.452 120.400 -0.083 0.000 2.063 233 K HA 0.038 4.358 4.320 -0.001 0.000 0.208 233 K C 2.644 179.125 176.600 -0.197 0.000 1.048 233 K CA 1.796 58.021 56.287 -0.102 0.000 0.928 233 K CB -0.622 31.837 32.500 -0.067 0.000 0.713 233 K HN 0.233 nan 8.250 nan 0.000 0.442 234 A N 0.128 122.808 122.820 -0.233 0.000 1.897 234 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 234 A C 2.163 179.486 177.584 -0.435 0.000 1.181 234 A CA 1.428 53.180 52.037 -0.476 0.000 0.620 234 A CB -0.567 18.281 19.000 -0.252 0.000 0.821 234 A HN 0.292 nan 8.150 nan 0.000 0.443 235 I N 0.319 120.759 120.570 -0.216 0.000 2.099 235 I HA -0.317 3.852 4.170 -0.001 0.000 0.239 235 I C 2.970 178.995 176.117 -0.154 0.000 1.066 235 I CA 1.505 62.715 61.300 -0.150 0.000 1.324 235 I CB -0.496 37.461 38.000 -0.073 0.000 1.037 235 I HN 0.328 nan 8.210 nan 0.000 0.401 236 A N -0.132 122.609 122.820 -0.130 0.000 1.896 236 A HA -0.355 3.964 4.320 -0.001 0.000 0.220 236 A C 2.275 179.788 177.584 -0.119 0.000 1.206 236 A CA 2.536 54.516 52.037 -0.095 0.000 0.647 236 A CB -0.869 18.084 19.000 -0.079 0.000 0.828 236 A HN 0.451 nan 8.150 nan 0.000 0.455 237 E N -0.359 119.703 120.200 -0.231 0.000 2.106 237 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 237 E C 1.817 178.304 176.600 -0.188 0.000 0.984 237 E CA 1.010 57.256 56.400 -0.257 0.000 0.806 237 E CB -0.277 29.108 29.700 -0.524 0.000 0.750 237 E HN 0.680 nan 8.360 nan 0.000 0.458 238 I N 0.489 120.904 120.570 -0.258 0.000 2.163 238 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 238 I C 2.144 178.259 176.117 -0.004 0.000 1.085 238 I CA 1.329 62.591 61.300 -0.063 0.000 1.347 238 I CB -0.252 37.702 38.000 -0.076 0.000 1.044 238 I HN 0.084 nan 8.210 nan 0.000 0.408 239 K N 0.737 121.122 120.400 -0.025 0.000 2.063 239 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 239 K C 2.134 178.796 176.600 0.103 0.000 1.048 239 K CA 1.281 57.602 56.287 0.057 0.000 0.928 239 K CB -0.126 32.419 32.500 0.076 0.000 0.713 239 K HN 0.255 nan 8.250 nan 0.000 0.442 240 K N 0.485 120.924 120.400 0.064 0.000 2.074 240 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 240 K C 2.172 178.842 176.600 0.118 0.000 1.048 240 K CA 1.640 57.974 56.287 0.078 0.000 0.926 240 K CB -0.150 32.381 32.500 0.052 0.000 0.713 240 K HN 0.195 nan 8.250 nan 0.000 0.444 241 M N 0.067 119.746 119.600 0.132 0.000 2.099 241 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 241 M C 2.261 178.727 176.300 0.277 0.000 1.067 241 M CA 1.311 56.715 55.300 0.174 0.000 1.124 241 M CB -0.163 32.525 32.600 0.147 0.000 1.353 241 M HN 0.101 nan 8.290 nan 0.000 0.410 242 M N -0.220 119.531 119.600 0.252 0.000 2.144 242 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 242 M C 2.315 178.844 176.300 0.381 0.000 1.067 242 M CA 1.740 57.274 55.300 0.389 0.000 1.095 242 M CB -1.243 31.534 32.600 0.294 0.000 1.365 242 M HN 0.357 nan 8.290 nan 0.000 0.406 243 A N -0.185 122.773 122.820 0.230 0.000 2.016 243 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 243 A C 2.057 179.681 177.584 0.067 0.000 1.162 243 A CA 1.767 53.877 52.037 0.123 0.000 0.662 243 A CB -0.589 18.468 19.000 0.096 0.000 0.812 243 A HN 0.591 nan 8.150 nan 0.000 0.450 244 T N -3.541 111.084 114.554 0.119 0.000 2.975 244 T HA 0.253 4.602 4.350 -0.001 0.000 0.257 244 T C 0.552 175.303 174.700 0.085 0.000 1.003 244 T CA 0.014 62.158 62.100 0.074 0.000 0.932 244 T CB -0.639 68.278 68.868 0.082 0.000 1.087 244 T HN 0.495 nan 8.240 nan 0.000 0.512 245 Y N 2.142 122.465 120.300 0.038 0.000 2.457 245 Y HA 0.612 5.162 4.550 -0.001 0.000 0.341 245 Y C -0.109 175.805 175.900 0.023 0.000 1.240 245 Y CA -1.198 56.921 58.100 0.031 0.000 1.437 245 Y CB 0.697 39.179 38.460 0.037 0.000 1.328 245 Y HN -0.259 nan 8.280 nan 0.000 0.588 246 K N 2.900 123.317 120.400 0.029 0.000 2.203 246 K HA 0.234 4.553 4.320 -0.001 0.000 0.251 246 K C -0.458 176.136 176.600 -0.010 0.000 0.944 246 K CA -0.838 55.413 56.287 -0.061 0.000 0.829 246 K CB 1.851 34.345 32.500 -0.010 0.000 1.125 246 K HN 1.035 nan 8.250 nan 0.000 0.430 247 E N 0.000 120.164 120.200 -0.060 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 247 E CB 0.000 29.703 29.700 0.005 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440