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 3aeb_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 0.000 177.311 177.300 0.018 0.000 1.155 9 P CA 0.000 63.110 63.100 0.017 0.000 0.800 9 P CB 0.000 31.710 31.700 0.017 0.000 0.726 10 R N 1.692 122.206 120.500 0.023 0.000 2.625 10 R HA 0.482 4.821 4.340 -0.001 0.000 0.286 10 R C -0.749 175.570 176.300 0.033 0.000 1.406 10 R CA -0.502 55.611 56.100 0.023 0.000 1.052 10 R CB 0.291 30.603 30.300 0.021 0.000 1.203 10 R HN 0.395 nan 8.270 nan 0.000 0.502 11 I N 2.533 123.121 120.570 0.030 0.000 2.472 11 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 11 I C -0.046 176.091 176.117 0.033 0.000 1.016 11 I CA -0.333 60.992 61.300 0.043 0.000 1.348 11 I CB 1.213 39.235 38.000 0.037 0.000 1.417 11 I HN 0.309 nan 8.210 nan 0.000 0.521 12 K N 4.983 125.420 120.400 0.061 0.000 2.507 12 K HA 0.512 4.831 4.320 -0.001 0.000 0.251 12 K C -1.249 175.353 176.600 0.003 0.000 0.943 12 K CA -0.635 55.648 56.287 -0.007 0.000 0.794 12 K CB 1.354 33.850 32.500 -0.007 0.000 1.188 12 K HN 0.478 nan 8.250 nan 0.000 0.428 13 K N 3.021 123.345 120.400 -0.127 0.000 2.118 13 K HA 0.424 4.743 4.320 -0.001 0.000 0.267 13 K C -0.951 175.488 176.600 -0.269 0.000 0.991 13 K CA -0.506 55.743 56.287 -0.064 0.000 0.916 13 K CB 0.770 33.238 32.500 -0.054 0.000 1.041 13 K HN 0.368 nan 8.250 nan 0.000 0.455 14 F N 0.956 120.931 119.950 0.042 0.000 2.539 14 F HA 0.328 4.855 4.527 -0.001 0.000 0.328 14 F C -0.157 175.657 175.800 0.024 0.000 1.148 14 F CA -0.820 57.209 58.000 0.047 0.000 0.940 14 F CB 1.830 40.885 39.000 0.091 0.000 1.194 14 F HN 0.473 nan 8.300 nan 0.000 0.438 15 A N 5.819 128.698 122.820 0.098 0.000 2.252 15 A HA 0.806 5.125 4.320 -0.001 0.000 0.309 15 A C -0.583 176.978 177.584 -0.038 0.000 1.285 15 A CA -0.323 51.716 52.037 0.002 0.000 0.900 15 A CB -0.039 18.939 19.000 -0.036 0.000 1.157 15 A HN 0.728 nan 8.150 nan 0.000 0.536 16 I N 2.100 122.650 120.570 -0.034 0.000 2.498 16 I HA 0.189 4.359 4.170 -0.001 0.000 0.290 16 I C -0.640 175.419 176.117 -0.096 0.000 1.032 16 I CA -0.808 60.469 61.300 -0.038 0.000 1.073 16 I CB 1.819 39.902 38.000 0.139 0.000 1.251 16 I HN 0.723 nan 8.210 nan 0.000 0.426 17 Y N 6.908 127.039 120.300 -0.282 0.000 2.632 17 Y HA 0.205 4.754 4.550 -0.001 0.000 0.329 17 Y C -0.220 175.631 175.900 -0.081 0.000 1.174 17 Y CA 0.258 58.245 58.100 -0.187 0.000 1.469 17 Y CB 0.249 38.639 38.460 -0.116 0.000 1.242 17 Y HN 0.408 nan 8.280 nan 0.000 0.540 18 R N 5.880 126.090 120.500 -0.483 0.000 2.561 18 R HA 0.261 4.600 4.340 -0.001 0.000 0.297 18 R C -2.080 174.068 176.300 -0.254 0.000 0.969 18 R CA -0.858 55.049 56.100 -0.321 0.000 0.879 18 R CB 1.629 31.662 30.300 -0.444 0.000 1.178 18 R HN 0.907 nan 8.270 nan 0.000 0.445 19 W N 3.282 124.497 121.300 -0.141 0.000 3.326 19 W HA 0.242 4.901 4.660 -0.001 0.000 0.333 19 W C -1.451 175.104 176.519 0.060 0.000 1.108 19 W CA -0.482 56.852 57.345 -0.017 0.000 1.245 19 W CB 1.367 30.840 29.460 0.023 0.000 1.331 19 W HN 0.393 nan 8.180 nan 0.000 0.464 20 D N 7.062 127.074 120.400 -0.646 0.000 2.280 20 D HA 0.326 4.965 4.640 -0.001 0.000 0.236 20 D C -1.741 173.843 176.300 -1.193 0.000 1.082 20 D CA -1.951 51.658 54.000 -0.652 0.000 0.834 20 D CB 2.883 43.493 40.800 -0.316 0.000 1.100 20 D HN 0.128 nan 8.370 nan 0.000 0.486 21 P HA 0.069 nan 4.420 nan 0.000 0.227 21 P C 0.493 177.574 177.300 -0.365 0.000 1.161 21 P CA 0.447 63.028 63.100 -0.866 0.000 0.788 21 P CB 0.661 32.129 31.700 -0.387 0.000 0.822 22 D N -0.576 119.656 120.400 -0.280 0.000 2.305 22 D HA -0.020 4.620 4.640 -0.001 0.000 0.206 22 D C 0.770 176.986 176.300 -0.140 0.000 0.974 22 D CA 0.495 54.403 54.000 -0.154 0.000 0.871 22 D CB 0.170 40.903 40.800 -0.112 0.000 0.947 22 D HN 0.212 nan 8.370 nan 0.000 0.516 23 K N 1.840 122.125 120.400 -0.192 0.000 2.349 23 K HA 0.098 4.417 4.320 -0.001 0.000 0.288 23 K C -0.499 176.038 176.600 -0.106 0.000 1.058 23 K CA -0.061 56.143 56.287 -0.139 0.000 0.953 23 K CB 0.645 33.054 32.500 -0.152 0.000 0.997 23 K HN -0.210 nan 8.250 nan 0.000 0.477 24 T N 2.790 117.309 114.554 -0.058 0.000 2.817 24 T HA 0.158 4.508 4.350 -0.001 0.000 0.295 24 T C 0.933 175.628 174.700 -0.007 0.000 0.958 24 T CA 0.444 62.530 62.100 -0.024 0.000 1.157 24 T CB 0.750 69.608 68.868 -0.015 0.000 0.898 24 T HN 0.862 nan 8.240 nan 0.000 0.536 25 G N 3.023 111.839 108.800 0.027 0.000 2.198 25 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.260 25 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.260 25 G C -0.191 174.744 174.900 0.059 0.000 1.025 25 G CA 0.032 45.163 45.100 0.052 0.000 0.769 25 G HN 0.847 nan 8.290 nan 0.000 0.507 26 D N 0.810 121.245 120.400 0.059 0.000 2.277 26 D HA 0.497 5.136 4.640 -0.001 0.000 0.249 26 D C 0.880 177.348 176.300 0.280 0.000 1.134 26 D CA -0.359 53.679 54.000 0.063 0.000 0.863 26 D CB 0.476 41.238 40.800 -0.064 0.000 1.143 26 D HN 0.581 nan 8.370 nan 0.000 0.458 27 K N 2.660 123.204 120.400 0.241 0.000 2.123 27 K HA 0.643 4.963 4.320 -0.001 0.000 0.248 27 K C -2.632 174.195 176.600 0.378 0.000 0.969 27 K CA -2.034 54.434 56.287 0.303 0.000 0.882 27 K CB 0.804 33.388 32.500 0.139 0.000 1.080 27 K HN 0.124 nan 8.250 nan 0.000 0.441 28 P HA -0.004 nan 4.420 nan 0.000 0.267 28 P C -1.045 176.291 177.300 0.060 0.000 1.205 28 P CA 0.415 63.538 63.100 0.037 0.000 0.765 28 P CB 0.309 31.934 31.700 -0.126 0.000 0.828 29 H N 1.384 120.324 119.070 -0.217 0.000 2.990 29 H HA 0.495 5.050 4.556 -0.001 0.000 0.336 29 H C -1.247 173.985 175.328 -0.160 0.000 1.306 29 H CA -1.049 54.923 56.048 -0.128 0.000 1.118 29 H CB 0.590 30.316 29.762 -0.060 0.000 1.856 29 H HN 0.112 nan 8.280 nan 0.000 0.538 30 M N 1.504 121.036 119.600 -0.112 0.000 2.363 30 M HA 0.358 4.837 4.480 -0.001 0.000 0.343 30 M C -0.181 176.030 176.300 -0.148 0.000 1.165 30 M CA -0.353 54.849 55.300 -0.164 0.000 1.046 30 M CB 1.610 34.170 32.600 -0.067 0.000 1.648 30 M HN 0.732 nan 8.290 nan 0.000 0.452 31 Q N 0.766 120.444 119.800 -0.203 0.000 2.356 31 Q HA 0.541 4.880 4.340 -0.001 0.000 0.270 31 Q C -1.346 174.417 176.000 -0.395 0.000 1.058 31 Q CA -0.392 55.245 55.803 -0.277 0.000 0.802 31 Q CB 2.129 30.679 28.738 -0.313 0.000 1.303 31 Q HN 0.736 nan 8.270 nan 0.000 0.444 32 T N 3.030 117.325 114.554 -0.432 0.000 2.824 32 T HA 0.519 4.868 4.350 -0.001 0.000 0.280 32 T C -1.263 173.140 174.700 -0.496 0.000 0.995 32 T CA -0.239 61.672 62.100 -0.315 0.000 1.009 32 T CB 0.378 69.168 68.868 -0.130 0.000 0.955 32 T HN 0.360 nan 8.240 nan 0.000 0.452 33 Y N 0.570 120.928 120.300 0.096 0.000 2.462 33 Y HA 0.469 5.018 4.550 -0.001 0.000 0.346 33 Y C 0.435 176.421 175.900 0.145 0.000 0.976 33 Y CA -1.193 56.963 58.100 0.093 0.000 1.044 33 Y CB 1.740 40.234 38.460 0.057 0.000 1.230 33 Y HN 0.558 nan 8.280 nan 0.000 0.455 34 E N 3.594 123.945 120.200 0.251 0.000 2.151 34 E HA 0.521 4.871 4.350 -0.001 0.000 0.275 34 E C -1.175 175.528 176.600 0.172 0.000 0.936 34 E CA -0.582 55.930 56.400 0.187 0.000 0.777 34 E CB 1.621 31.386 29.700 0.109 0.000 1.108 34 E HN 0.319 nan 8.360 nan 0.000 0.401 35 I N 2.435 123.122 120.570 0.195 0.000 2.533 35 I HA 0.160 4.329 4.170 -0.001 0.000 0.290 35 I C -0.446 175.743 176.117 0.121 0.000 1.056 35 I CA -0.838 60.549 61.300 0.146 0.000 1.057 35 I CB 1.867 39.957 38.000 0.151 0.000 1.240 35 I HN 0.517 nan 8.210 nan 0.000 0.423 36 D N 6.107 126.552 120.400 0.075 0.000 2.339 36 D HA 0.180 4.819 4.640 -0.001 0.000 0.256 36 D C 0.995 177.330 176.300 0.057 0.000 1.214 36 D CA -0.014 54.021 54.000 0.058 0.000 0.877 36 D CB 1.181 42.004 40.800 0.039 0.000 1.111 36 D HN 0.422 nan 8.370 nan 0.000 0.478 37 L N 3.462 124.722 121.223 0.061 0.000 2.478 37 L HA -0.023 4.316 4.340 -0.001 0.000 0.223 37 L C 1.571 178.463 176.870 0.036 0.000 1.140 37 L CA 0.399 55.274 54.840 0.058 0.000 0.842 37 L CB -0.226 41.870 42.059 0.063 0.000 0.953 37 L HN 0.382 nan 8.230 nan 0.000 0.452 38 N N 0.192 118.909 118.700 0.029 0.000 2.459 38 N HA -0.097 4.642 4.740 -0.001 0.000 0.181 38 N C 0.594 176.114 175.510 0.017 0.000 1.046 38 N CA 0.636 53.698 53.050 0.021 0.000 0.904 38 N CB 0.058 38.556 38.487 0.018 0.000 0.964 38 N HN 0.409 nan 8.380 nan 0.000 0.444 39 N N -0.712 117.999 118.700 0.018 0.000 2.235 39 N HA 0.206 4.946 4.740 -0.001 0.000 0.231 39 N C -1.308 174.205 175.510 0.006 0.000 1.177 39 N CA -0.200 52.857 53.050 0.011 0.000 0.874 39 N CB 0.930 39.423 38.487 0.011 0.000 1.097 39 N HN 0.070 nan 8.380 nan 0.000 0.518 40 C N -0.193 119.113 119.300 0.010 0.000 2.898 40 C HA 0.765 5.224 4.460 -0.001 0.000 0.304 40 C C 0.901 175.894 174.990 0.005 0.000 1.237 40 C CA -0.544 58.475 59.018 0.001 0.000 1.529 40 C CB 0.318 28.060 27.740 0.002 0.000 2.021 40 C HN 0.432 nan 8.230 nan 0.000 0.474 41 G N 3.579 112.376 108.800 -0.005 0.000 2.667 41 G HA2 0.378 4.337 3.960 -0.001 0.000 0.250 41 G HA3 0.378 4.337 3.960 -0.001 0.000 0.250 41 G C -1.299 173.606 174.900 0.008 0.000 1.212 41 G CA -0.334 44.766 45.100 -0.001 0.000 0.874 41 G HN 0.685 nan 8.290 nan 0.000 0.561 42 P HA 0.006 nan 4.420 nan 0.000 0.225 42 P C 0.487 177.800 177.300 0.022 0.000 1.156 42 P CA 0.898 64.009 63.100 0.019 0.000 0.787 42 P CB 0.246 31.954 31.700 0.013 0.000 0.802 43 M N -0.905 118.700 119.600 0.007 0.000 2.444 43 M HA 0.127 4.607 4.480 -0.001 0.000 0.319 43 M C 1.618 177.911 176.300 -0.012 0.000 1.183 43 M CA -0.932 54.369 55.300 0.002 0.000 1.032 43 M CB 0.904 33.498 32.600 -0.010 0.000 1.569 43 M HN -0.345 nan 8.290 nan 0.000 0.468 44 V N 1.381 121.289 119.914 -0.009 0.000 2.515 44 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 44 V C 2.084 178.080 176.094 -0.164 0.000 1.058 44 V CA 1.097 63.376 62.300 -0.035 0.000 1.064 44 V CB -0.774 31.062 31.823 0.021 0.000 0.675 44 V HN 0.756 nan 8.190 nan 0.000 0.461 45 L N 0.516 121.653 121.223 -0.143 0.000 2.083 45 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 45 L C 2.159 178.926 176.870 -0.171 0.000 1.083 45 L CA 1.958 56.682 54.840 -0.194 0.000 0.752 45 L CB -0.846 41.154 42.059 -0.099 0.000 0.899 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 D N -0.063 120.270 120.400 -0.111 0.000 2.116 46 D HA -0.234 4.405 4.640 -0.001 0.000 0.193 46 D C 2.145 178.355 176.300 -0.150 0.000 0.998 46 D CA 1.631 55.577 54.000 -0.090 0.000 0.836 46 D CB -0.192 40.577 40.800 -0.053 0.000 0.951 46 D HN 0.517 nan 8.370 nan 0.000 0.449 47 A N 1.095 123.776 122.820 -0.233 0.000 1.865 47 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 47 A C 2.497 179.816 177.584 -0.443 0.000 1.191 47 A CA 1.139 52.933 52.037 -0.404 0.000 0.623 47 A CB -0.961 17.591 19.000 -0.745 0.000 0.826 47 A HN 0.193 nan 8.150 nan 0.000 0.444 48 L N -0.265 120.665 121.223 -0.489 0.000 2.043 48 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 48 L C 2.469 179.216 176.870 -0.205 0.000 1.075 48 L CA 1.045 55.555 54.840 -0.550 0.000 0.752 48 L CB -0.591 40.834 42.059 -1.056 0.000 0.891 48 L HN 0.349 nan 8.230 nan 0.000 0.432 49 I N 0.036 120.565 120.570 -0.068 0.000 2.226 49 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 49 I C 2.589 178.707 176.117 0.002 0.000 1.100 49 I CA 1.527 62.895 61.300 0.115 0.000 1.374 49 I CB -0.904 37.142 38.000 0.078 0.000 1.057 49 I HN 0.367 nan 8.210 nan 0.000 0.413 50 K N 1.257 121.610 120.400 -0.078 0.000 2.057 50 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 50 K C 2.161 178.696 176.600 -0.107 0.000 1.049 50 K CA 1.671 57.907 56.287 -0.084 0.000 0.931 50 K CB -0.141 32.302 32.500 -0.096 0.000 0.714 50 K HN 0.362 nan 8.250 nan 0.000 0.440 51 I N -0.474 119.985 120.570 -0.185 0.000 2.546 51 I HA -0.088 4.081 4.170 -0.001 0.000 0.255 51 I C 1.948 177.942 176.117 -0.205 0.000 1.163 51 I CA 1.286 62.432 61.300 -0.256 0.000 1.457 51 I CB -0.122 37.573 38.000 -0.507 0.000 1.092 51 I HN -0.057 nan 8.210 nan 0.000 0.434 52 K N 1.515 121.856 120.400 -0.099 0.000 2.025 52 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 52 K C 1.803 178.375 176.600 -0.045 0.000 1.049 52 K CA 1.901 58.167 56.287 -0.035 0.000 0.933 52 K CB -0.301 32.241 32.500 0.070 0.000 0.714 52 K HN 0.358 nan 8.250 nan 0.000 0.438 53 N N 0.287 118.965 118.700 -0.035 0.000 2.300 53 N HA -0.057 4.682 4.740 -0.001 0.000 0.179 53 N C 0.972 176.465 175.510 -0.029 0.000 1.016 53 N CA 1.226 54.258 53.050 -0.030 0.000 0.876 53 N CB 0.239 38.713 38.487 -0.021 0.000 0.979 53 N HN 0.432 nan 8.380 nan 0.000 0.432 54 E N -1.010 119.169 120.200 -0.036 0.000 2.354 54 E HA 0.188 4.537 4.350 -0.001 0.000 0.203 54 E C 1.155 177.746 176.600 -0.015 0.000 0.841 54 E CA -0.042 56.345 56.400 -0.022 0.000 1.046 54 E CB 0.665 30.354 29.700 -0.019 0.000 1.040 54 E HN 0.064 nan 8.360 nan 0.000 0.504 55 I N 0.828 121.379 120.570 -0.032 0.000 2.731 55 I HA 0.071 4.241 4.170 -0.001 0.000 0.235 55 I C 0.460 176.581 176.117 0.007 0.000 1.064 55 I CA 0.786 62.087 61.300 0.001 0.000 1.439 55 I CB -0.486 37.521 38.000 0.012 0.000 1.255 55 I HN -0.047 nan 8.210 nan 0.000 0.446 56 D N 0.472 120.840 120.400 -0.054 0.000 2.505 56 D HA 0.202 4.841 4.640 -0.001 0.000 0.250 56 D C 0.292 176.562 176.300 -0.050 0.000 1.164 56 D CA -0.190 53.802 54.000 -0.014 0.000 0.870 56 D CB 1.107 41.952 40.800 0.074 0.000 1.160 56 D HN 0.081 nan 8.370 nan 0.000 0.549 57 S N 1.363 117.047 115.700 -0.028 0.000 2.743 57 S HA 0.054 4.524 4.470 -0.001 0.000 0.230 57 S C 0.946 175.523 174.600 -0.038 0.000 0.950 57 S CA -0.264 57.912 58.200 -0.041 0.000 0.976 57 S CB 0.062 63.239 63.200 -0.039 0.000 0.779 57 S HN 0.381 nan 8.310 nan 0.000 0.487 58 T N 1.355 115.900 114.554 -0.015 0.000 3.015 58 T HA 0.258 4.607 4.350 -0.001 0.000 0.250 58 T C 0.349 175.053 174.700 0.008 0.000 1.057 58 T CA -0.373 61.725 62.100 -0.004 0.000 1.066 58 T CB -0.176 68.705 68.868 0.021 0.000 0.959 58 T HN 0.376 nan 8.240 nan 0.000 0.488 59 L N 4.025 125.261 121.223 0.022 0.000 2.638 59 L HA 0.183 4.523 4.340 -0.001 0.000 0.273 59 L C -0.356 176.551 176.870 0.062 0.000 1.147 59 L CA 0.746 55.639 54.840 0.088 0.000 0.941 59 L CB -0.559 41.553 42.059 0.087 0.000 1.251 59 L HN -0.030 nan 8.230 nan 0.000 0.479 60 T N 7.326 121.923 114.554 0.070 0.000 2.749 60 T HA 0.634 4.983 4.350 -0.001 0.000 0.287 60 T C -0.576 174.184 174.700 0.101 0.000 0.970 60 T CA -0.068 62.007 62.100 -0.042 0.000 0.980 60 T CB 0.204 69.066 68.868 -0.010 0.000 0.924 60 T HN 0.428 nan 8.240 nan 0.000 0.456 61 F N -0.231 119.723 119.950 0.007 0.000 2.645 61 F HA 0.695 5.222 4.527 -0.001 0.000 0.310 61 F C -0.541 175.264 175.800 0.008 0.000 1.102 61 F CA -1.717 56.289 58.000 0.011 0.000 0.952 61 F CB 1.319 40.315 39.000 -0.006 0.000 1.326 61 F HN 0.168 nan 8.300 nan 0.000 0.456 62 R N 2.214 122.847 120.500 0.222 0.000 2.357 62 R HA 0.673 5.012 4.340 -0.001 0.000 0.296 62 R C -0.506 175.918 176.300 0.206 0.000 1.052 62 R CA -0.889 55.291 56.100 0.133 0.000 0.988 62 R CB 1.208 31.572 30.300 0.106 0.000 1.025 62 R HN 0.843 nan 8.270 nan 0.000 0.469 63 R N 0.392 120.969 120.500 0.128 0.000 2.664 63 R HA 0.366 4.705 4.340 -0.001 0.000 0.266 63 R C -1.211 175.129 176.300 0.066 0.000 1.046 63 R CA -0.631 55.547 56.100 0.130 0.000 0.885 63 R CB 1.497 31.931 30.300 0.222 0.000 1.254 63 R HN 0.663 nan 8.270 nan 0.000 0.465 64 S N 0.003 115.735 115.700 0.055 0.000 5.328 64 S HA -0.013 4.456 4.470 -0.001 0.000 0.141 64 S C 1.495 176.112 174.600 0.028 0.000 1.049 64 S CA 0.599 58.819 58.200 0.034 0.000 1.374 64 S CB -0.825 62.392 63.200 0.029 0.000 2.027 64 S HN 0.863 nan 8.310 nan 0.000 0.659 65 C N 4.092 123.407 119.300 0.026 0.000 2.435 65 C HA 0.412 4.871 4.460 -0.001 0.000 0.279 65 C C 2.027 177.027 174.990 0.017 0.000 1.321 65 C CA 1.435 60.465 59.018 0.019 0.000 1.752 65 C CB -1.059 26.690 27.740 0.016 0.000 1.959 65 C HN 0.902 nan 8.230 nan 0.000 0.500 66 R N 1.949 122.461 120.500 0.020 0.000 3.884 66 R HA -0.256 4.084 4.340 -0.001 0.000 0.464 66 R C 0.880 177.185 176.300 0.008 0.000 0.963 66 R CA 2.479 58.589 56.100 0.015 0.000 1.408 66 R CB -2.281 28.029 30.300 0.016 0.000 2.054 66 R HN 0.922 nan 8.270 nan 0.000 0.522 67 E N -0.783 119.422 120.200 0.007 0.000 2.562 67 E HA 0.281 4.631 4.350 -0.001 0.000 0.214 67 E C 0.771 177.371 176.600 -0.000 0.000 0.979 67 E CA 0.278 56.680 56.400 0.003 0.000 1.002 67 E CB 0.533 30.235 29.700 0.004 0.000 1.048 67 E HN 0.510 nan 8.360 nan 0.000 0.488 68 G N 2.235 111.035 108.800 0.000 0.000 2.303 68 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.260 68 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.260 68 G C 0.342 175.237 174.900 -0.008 0.000 1.106 68 G CA 0.485 45.582 45.100 -0.005 0.000 0.900 68 G HN 0.405 nan 8.290 nan 0.000 0.495 69 I N -3.470 117.099 120.570 -0.001 0.000 4.670 69 I HA 0.234 4.403 4.170 -0.001 0.000 0.339 69 I C 2.079 178.200 176.117 0.006 0.000 1.310 69 I CA 0.477 61.776 61.300 -0.002 0.000 1.288 69 I CB -0.641 37.360 38.000 0.000 0.000 1.427 69 I HN 0.490 nan 8.210 nan 0.000 0.494 70 C N 0.659 119.967 119.300 0.012 0.000 2.518 70 C HA 0.723 5.182 4.460 -0.001 0.000 0.283 70 C C 2.048 177.053 174.990 0.026 0.000 1.351 70 C CA 0.352 59.382 59.018 0.021 0.000 1.745 70 C CB -0.445 27.310 27.740 0.025 0.000 2.107 70 C HN 0.947 nan 8.230 nan 0.000 0.502 71 G N 0.977 109.787 108.800 0.018 0.000 2.137 71 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.237 71 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.237 71 G C 0.839 175.754 174.900 0.025 0.000 1.002 71 G CA 0.731 45.838 45.100 0.013 0.000 0.702 71 G HN 0.598 nan 8.290 nan 0.000 0.515 72 S N -0.717 115.006 115.700 0.039 0.000 2.371 72 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 72 S C 2.504 177.138 174.600 0.057 0.000 1.029 72 S CA 1.609 59.843 58.200 0.056 0.000 0.978 72 S CB -0.275 62.962 63.200 0.062 0.000 0.833 72 S HN 1.502 nan 8.310 nan 0.000 0.466 73 C N 2.410 121.738 119.300 0.048 0.000 2.524 73 C HA 0.734 5.193 4.460 -0.001 0.000 0.301 73 C C 1.054 176.050 174.990 0.010 0.000 1.296 73 C CA -1.496 57.550 59.018 0.048 0.000 1.683 73 C CB -2.256 25.506 27.740 0.036 0.000 1.764 73 C HN 0.387 nan 8.230 nan 0.000 0.597 74 A N 2.336 125.153 122.820 -0.005 0.000 2.545 74 A HA 0.523 4.843 4.320 -0.001 0.000 0.253 74 A C 0.076 177.644 177.584 -0.027 0.000 1.074 74 A CA 0.893 52.911 52.037 -0.031 0.000 0.760 74 A CB -0.282 18.679 19.000 -0.066 0.000 1.005 74 A HN 1.030 nan 8.150 nan 0.000 0.506 75 M N 1.713 121.300 119.600 -0.023 0.000 2.773 75 M HA 0.409 4.889 4.480 -0.001 0.000 0.270 75 M C -0.889 175.414 176.300 0.006 0.000 1.238 75 M CA -0.879 54.415 55.300 -0.010 0.000 0.832 75 M CB 1.561 34.159 32.600 -0.003 0.000 1.672 75 M HN 0.469 nan 8.290 nan 0.000 0.480 76 N N 2.156 120.875 118.700 0.031 0.000 2.401 76 N HA 0.300 5.039 4.740 -0.001 0.000 0.255 76 N C -1.616 173.953 175.510 0.099 0.000 1.110 76 N CA -0.084 53.002 53.050 0.061 0.000 0.949 76 N CB 0.531 39.056 38.487 0.065 0.000 1.110 76 N HN 0.599 nan 8.380 nan 0.000 0.490 77 I N 3.443 124.056 120.570 0.072 0.000 2.362 77 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 77 I C 0.453 176.617 176.117 0.079 0.000 0.994 77 I CA -0.485 60.862 61.300 0.079 0.000 1.158 77 I CB 0.806 38.837 38.000 0.052 0.000 1.315 77 I HN 0.533 nan 8.210 nan 0.000 0.451 78 N N 5.117 123.878 118.700 0.102 0.000 2.727 78 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 78 N C 1.059 176.608 175.510 0.066 0.000 1.048 78 N CA 1.159 54.258 53.050 0.081 0.000 0.714 78 N CB -0.972 37.541 38.487 0.043 0.000 0.959 78 N HN 1.150 nan 8.380 nan 0.000 0.544 79 G N -2.329 106.515 108.800 0.075 0.000 2.159 79 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.256 79 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.256 79 G C 0.285 175.207 174.900 0.036 0.000 0.977 79 G CA 0.538 45.659 45.100 0.034 0.000 0.652 79 G HN 1.006 nan 8.290 nan 0.000 0.531 80 G N -0.550 108.274 108.800 0.040 0.000 2.617 80 G HA2 0.544 4.503 3.960 -0.001 0.000 0.306 80 G HA3 0.544 4.503 3.960 -0.001 0.000 0.306 80 G C -0.779 174.137 174.900 0.026 0.000 1.360 80 G CA -0.718 44.400 45.100 0.031 0.000 0.983 80 G HN 0.181 nan 8.290 nan 0.000 0.496 81 N N 1.509 120.219 118.700 0.017 0.000 2.401 81 N HA 0.460 5.199 4.740 -0.001 0.000 0.255 81 N C 0.512 176.014 175.510 -0.012 0.000 1.110 81 N CA -0.028 53.023 53.050 0.001 0.000 0.949 81 N CB 1.486 39.968 38.487 -0.008 0.000 1.110 81 N HN 0.734 nan 8.380 nan 0.000 0.490 82 T N -1.533 113.014 114.554 -0.011 0.000 2.618 82 T HA 0.604 4.954 4.350 -0.001 0.000 0.286 82 T C -0.302 174.386 174.700 -0.021 0.000 1.027 82 T CA -0.855 61.235 62.100 -0.017 0.000 1.063 82 T CB 0.663 69.526 68.868 -0.009 0.000 1.440 82 T HN 0.124 nan 8.240 nan 0.000 0.505 83 L N 1.220 122.431 121.223 -0.020 0.000 2.295 83 L HA 0.661 5.001 4.340 -0.001 0.000 0.285 83 L C 1.628 178.486 176.870 -0.020 0.000 1.035 83 L CA -1.094 53.735 54.840 -0.019 0.000 0.806 83 L CB 1.397 43.446 42.059 -0.017 0.000 1.214 83 L HN 0.989 nan 8.230 nan 0.000 0.426 84 A N 1.722 124.524 122.820 -0.030 0.000 2.019 84 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 84 A C 2.015 179.575 177.584 -0.040 0.000 1.164 84 A CA 1.629 53.637 52.037 -0.048 0.000 0.644 84 A CB -0.765 18.174 19.000 -0.102 0.000 0.805 84 A HN 0.992 nan 8.150 nan 0.000 0.449 85 C N -3.401 115.883 119.300 -0.027 0.000 2.562 85 C HA 0.248 4.707 4.460 -0.001 0.000 0.266 85 C C 2.002 176.985 174.990 -0.011 0.000 1.382 85 C CA 1.007 60.014 59.018 -0.018 0.000 1.742 85 C CB -1.255 26.481 27.740 -0.006 0.000 1.812 85 C HN 0.403 nan 8.230 nan 0.000 0.559 86 T N -0.357 114.190 114.554 -0.010 0.000 2.964 86 T HA 0.166 4.515 4.350 -0.001 0.000 0.249 86 T C 0.651 175.349 174.700 -0.004 0.000 1.000 86 T CA -0.040 62.056 62.100 -0.007 0.000 0.992 86 T CB -0.089 68.773 68.868 -0.010 0.000 1.087 86 T HN 0.416 nan 8.240 nan 0.000 0.489 87 R N 4.045 124.544 120.500 -0.002 0.000 2.296 87 R HA 0.192 4.531 4.340 -0.001 0.000 0.323 87 R C -0.017 176.291 176.300 0.014 0.000 1.067 87 R CA -0.377 55.727 56.100 0.006 0.000 0.946 87 R CB 0.014 30.320 30.300 0.009 0.000 0.991 87 R HN 0.314 nan 8.270 nan 0.000 0.448 88 R N 4.694 125.204 120.500 0.015 0.000 2.441 88 R HA 0.288 4.628 4.340 -0.001 0.000 0.284 88 R C -0.195 176.127 176.300 0.037 0.000 1.070 88 R CA -0.635 55.479 56.100 0.023 0.000 1.047 88 R CB 0.482 30.792 30.300 0.016 0.000 1.016 88 R HN 0.477 nan 8.270 nan 0.000 0.477 89 I N 1.871 122.477 120.570 0.059 0.000 2.710 89 I HA -0.100 4.069 4.170 -0.001 0.000 0.286 89 I C 0.436 176.574 176.117 0.035 0.000 1.181 89 I CA 0.103 61.452 61.300 0.082 0.000 1.430 89 I CB 0.180 38.274 38.000 0.155 0.000 1.367 89 I HN 0.612 nan 8.210 nan 0.000 0.577 90 D N 4.864 125.267 120.400 0.005 0.000 2.346 90 D HA -0.011 4.629 4.640 -0.001 0.000 0.260 90 D C 1.370 177.656 176.300 -0.024 0.000 1.252 90 D CA -0.094 53.897 54.000 -0.015 0.000 0.895 90 D CB 0.835 41.616 40.800 -0.032 0.000 1.097 90 D HN 0.661 nan 8.370 nan 0.000 0.489 91 T N 0.941 115.490 114.554 -0.008 0.000 3.155 91 T HA -0.139 4.210 4.350 -0.001 0.000 0.264 91 T C 0.986 175.675 174.700 -0.017 0.000 1.160 91 T CA -0.331 61.765 62.100 -0.006 0.000 1.075 91 T CB -0.259 68.611 68.868 0.003 0.000 0.921 91 T HN 0.234 nan 8.240 nan 0.000 0.533 92 N N 1.563 120.246 118.700 -0.027 0.000 2.427 92 N HA 0.103 4.842 4.740 -0.001 0.000 0.269 92 N C 0.874 176.356 175.510 -0.047 0.000 1.235 92 N CA -0.102 52.929 53.050 -0.031 0.000 0.934 92 N CB 0.444 38.913 38.487 -0.031 0.000 1.121 92 N HN 0.384 nan 8.380 nan 0.000 0.480 93 L N 2.177 123.377 121.223 -0.037 0.000 2.209 93 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 93 L C 1.196 178.038 176.870 -0.047 0.000 1.094 93 L CA 0.522 55.337 54.840 -0.043 0.000 0.790 93 L CB -0.091 41.954 42.059 -0.023 0.000 0.932 93 L HN 0.356 nan 8.230 nan 0.000 0.447 94 D N 0.530 120.908 120.400 -0.037 0.000 2.264 94 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 94 D C 0.747 177.021 176.300 -0.043 0.000 0.966 94 D CA 0.976 54.956 54.000 -0.033 0.000 0.864 94 D CB 0.038 40.824 40.800 -0.022 0.000 0.933 94 D HN 0.279 nan 8.370 nan 0.000 0.499 95 K N 0.329 120.695 120.400 -0.055 0.000 2.144 95 K HA 0.372 4.691 4.320 -0.001 0.000 0.270 95 K C -0.540 175.994 176.600 -0.110 0.000 1.005 95 K CA -0.491 55.755 56.287 -0.067 0.000 0.932 95 K CB 2.713 35.177 32.500 -0.061 0.000 1.021 95 K HN -0.203 nan 8.250 nan 0.000 0.462 96 V N 2.166 122.015 119.914 -0.107 0.000 2.384 96 V HA 0.180 4.299 4.120 -0.001 0.000 0.287 96 V C -0.565 175.428 176.094 -0.168 0.000 1.020 96 V CA -0.416 61.790 62.300 -0.158 0.000 0.850 96 V CB 1.597 33.361 31.823 -0.098 0.000 0.987 96 V HN 0.748 nan 8.190 nan 0.000 0.436 97 S N 6.605 122.115 115.700 -0.316 0.000 2.515 97 S HA 0.252 4.721 4.470 -0.001 0.000 0.285 97 S C -0.097 174.468 174.600 -0.059 0.000 1.265 97 S CA 0.059 58.128 58.200 -0.218 0.000 1.079 97 S CB 0.003 62.974 63.200 -0.381 0.000 0.877 97 S HN 0.733 nan 8.310 nan 0.000 0.493 98 K N 3.555 123.968 120.400 0.021 0.000 2.240 98 K HA 0.454 4.773 4.320 -0.001 0.000 0.271 98 K C -0.756 175.886 176.600 0.070 0.000 1.018 98 K CA -0.185 56.134 56.287 0.053 0.000 0.874 98 K CB 1.015 33.621 32.500 0.177 0.000 1.098 98 K HN 0.504 nan 8.250 nan 0.000 0.458 99 I N 3.941 124.477 120.570 -0.057 0.000 2.389 99 I HA 0.326 4.495 4.170 -0.001 0.000 0.288 99 I C -0.872 175.116 176.117 -0.215 0.000 0.999 99 I CA -0.818 60.465 61.300 -0.030 0.000 1.129 99 I CB 0.785 38.795 38.000 0.017 0.000 1.288 99 I HN 0.491 nan 8.210 nan 0.000 0.444 100 Y N 6.103 126.420 120.300 0.027 0.000 2.602 100 Y HA 0.519 5.068 4.550 -0.001 0.000 0.342 100 Y C -2.358 173.484 175.900 -0.096 0.000 1.029 100 Y CA -2.332 55.747 58.100 -0.035 0.000 1.080 100 Y CB 1.649 40.060 38.460 -0.081 0.000 1.284 100 Y HN 0.352 nan 8.280 nan 0.000 0.485 101 P HA 0.128 nan 4.420 nan 0.000 0.275 101 P C -0.762 176.488 177.300 -0.082 0.000 1.266 101 P CA -0.451 62.598 63.100 -0.085 0.000 0.793 101 P CB 0.621 32.201 31.700 -0.201 0.000 1.074 102 L N 2.358 123.537 121.223 -0.074 0.000 2.559 102 L HA 0.087 4.427 4.340 -0.001 0.000 0.274 102 L C -1.688 175.118 176.870 -0.108 0.000 1.205 102 L CA -1.401 53.398 54.840 -0.070 0.000 0.907 102 L CB -0.511 41.502 42.059 -0.076 0.000 1.153 102 L HN 0.255 nan 8.230 nan 0.000 0.490 103 P HA -0.149 nan 4.420 nan 0.000 0.265 103 P C 0.068 177.204 177.300 -0.272 0.000 1.187 103 P CA 0.351 63.293 63.100 -0.262 0.000 0.766 103 P CB 0.264 31.808 31.700 -0.260 0.000 0.820 104 H N 1.106 119.842 119.070 -0.556 0.000 2.677 104 H HA -0.149 4.407 4.556 -0.001 0.000 0.321 104 H C -1.021 174.138 175.328 -0.281 0.000 1.171 104 H CA 0.729 56.486 56.048 -0.486 0.000 1.139 104 H CB -1.003 28.352 29.762 -0.677 0.000 1.515 104 H HN 0.326 nan 8.280 nan 0.000 0.423 105 M N 1.092 120.555 119.600 -0.229 0.000 2.518 105 M HA 0.189 4.668 4.480 -0.001 0.000 0.300 105 M C -0.138 176.009 176.300 -0.254 0.000 1.175 105 M CA -0.819 54.390 55.300 -0.151 0.000 0.890 105 M CB 1.508 34.080 32.600 -0.047 0.000 1.710 105 M HN 0.074 nan 8.290 nan 0.000 0.453 106 Y N 0.867 121.139 120.300 -0.046 0.000 2.496 106 Y HA 0.205 4.754 4.550 -0.001 0.000 0.334 106 Y C 0.574 176.451 175.900 -0.039 0.000 1.080 106 Y CA -0.171 57.892 58.100 -0.062 0.000 1.355 106 Y CB 0.346 38.793 38.460 -0.021 0.000 1.193 106 Y HN 0.244 nan 8.280 nan 0.000 0.523 107 V N 6.615 126.565 119.914 0.059 0.000 2.389 107 V HA 0.012 4.131 4.120 -0.001 0.000 0.264 107 V C 1.114 177.350 176.094 0.236 0.000 1.049 107 V CA -0.037 62.324 62.300 0.101 0.000 0.932 107 V CB 0.277 32.150 31.823 0.084 0.000 1.011 107 V HN 0.834 nan 8.190 nan 0.000 0.475 108 I N 3.063 123.791 120.570 0.265 0.000 2.163 108 I HA -0.004 4.166 4.170 -0.001 0.000 0.240 108 I C 1.128 177.507 176.117 0.436 0.000 1.081 108 I CA 1.287 62.772 61.300 0.308 0.000 1.353 108 I CB 0.049 38.168 38.000 0.198 0.000 1.054 108 I HN 0.544 nan 8.210 nan 0.000 0.407 109 K N 0.421 121.044 120.400 0.371 0.000 2.579 109 K HA 0.131 4.450 4.320 -0.001 0.000 0.257 109 K C -1.198 175.589 176.600 0.312 0.000 0.950 109 K CA -0.492 56.005 56.287 0.349 0.000 0.862 109 K CB 1.205 33.795 32.500 0.151 0.000 1.317 109 K HN 0.022 nan 8.250 nan 0.000 0.436 110 D N 1.210 121.838 120.400 0.380 0.000 3.608 110 D HA -0.292 4.348 4.640 -0.001 0.000 0.152 110 D C 0.718 177.230 176.300 0.354 0.000 0.971 110 D CA 2.032 56.239 54.000 0.344 0.000 1.072 110 D CB -0.460 40.474 40.800 0.222 0.000 0.507 110 D HN 0.580 nan 8.370 nan 0.000 0.520 111 L N 0.599 121.975 121.223 0.256 0.000 2.645 111 L HA 0.201 4.540 4.340 -0.001 0.000 0.234 111 L C 0.242 177.195 176.870 0.139 0.000 1.165 111 L CA -0.109 54.837 54.840 0.176 0.000 0.944 111 L CB 0.174 42.330 42.059 0.161 0.000 1.149 111 L HN -0.004 nan 8.230 nan 0.000 0.446 112 V N 1.978 121.986 119.914 0.156 0.000 2.304 112 V HA 0.321 4.441 4.120 -0.001 0.000 0.269 112 V C -2.077 174.086 176.094 0.115 0.000 1.036 112 V CA -1.443 60.933 62.300 0.127 0.000 0.840 112 V CB 0.815 32.714 31.823 0.127 0.000 1.036 112 V HN 0.032 nan 8.190 nan 0.000 0.466 113 P HA 0.273 nan 4.420 nan 0.000 0.287 113 P C -0.815 176.531 177.300 0.076 0.000 1.270 113 P CA -0.593 62.542 63.100 0.059 0.000 0.844 113 P CB 1.182 32.881 31.700 -0.001 0.000 1.068 114 D N 1.920 122.385 120.400 0.109 0.000 2.344 114 D HA 0.094 4.733 4.640 -0.001 0.000 0.253 114 D C 0.586 176.935 176.300 0.082 0.000 1.255 114 D CA 0.088 54.160 54.000 0.120 0.000 0.894 114 D CB 0.010 40.902 40.800 0.154 0.000 1.067 114 D HN 0.254 nan 8.370 nan 0.000 0.492 115 L N 2.753 123.992 121.223 0.025 0.000 2.667 115 L HA -0.004 4.336 4.340 -0.001 0.000 0.232 115 L C 2.253 179.023 176.870 -0.167 0.000 1.138 115 L CA -0.056 54.687 54.840 -0.162 0.000 0.921 115 L CB 0.044 41.846 42.059 -0.427 0.000 1.180 115 L HN 0.315 nan 8.230 nan 0.000 0.487 116 S N -0.546 115.219 115.700 0.108 0.000 2.399 116 S HA -0.211 4.258 4.470 -0.001 0.000 0.231 116 S C 1.686 176.404 174.600 0.197 0.000 1.022 116 S CA 1.614 59.963 58.200 0.249 0.000 0.983 116 S CB -0.403 62.927 63.200 0.217 0.000 0.803 116 S HN 0.516 nan 8.310 nan 0.000 0.480 117 N N 1.168 119.961 118.700 0.155 0.000 2.106 117 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 117 N C 1.420 177.037 175.510 0.178 0.000 1.029 117 N CA 1.395 54.540 53.050 0.158 0.000 0.848 117 N CB -0.651 37.934 38.487 0.162 0.000 1.007 117 N HN 0.425 nan 8.380 nan 0.000 0.423 118 F N 0.249 120.203 119.950 0.008 0.000 2.091 118 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 118 F C 1.519 177.330 175.800 0.019 0.000 1.103 118 F CA 1.634 59.614 58.000 -0.034 0.000 1.228 118 F CB -0.631 38.233 39.000 -0.226 0.000 0.984 118 F HN 0.108 nan 8.300 nan 0.000 0.477 119 Y N 0.399 120.799 120.300 0.167 0.000 2.224 119 Y HA -0.067 4.483 4.550 -0.001 0.000 0.289 119 Y C 2.623 178.569 175.900 0.077 0.000 1.146 119 Y CA 0.733 58.890 58.100 0.094 0.000 1.182 119 Y CB -1.650 36.916 38.460 0.177 0.000 0.983 119 Y HN 0.182 nan 8.280 nan 0.000 0.524 120 A N -0.014 122.937 122.820 0.219 0.000 1.933 120 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 120 A C 2.138 179.763 177.584 0.068 0.000 1.175 120 A CA 1.642 53.758 52.037 0.132 0.000 0.628 120 A CB -0.646 18.421 19.000 0.112 0.000 0.814 120 A HN 0.542 nan 8.150 nan 0.000 0.444 121 Q N -1.992 117.831 119.800 0.038 0.000 2.084 121 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 121 Q C 2.015 178.008 176.000 -0.011 0.000 0.978 121 Q CA 1.705 57.506 55.803 -0.005 0.000 0.844 121 Q CB -0.378 28.344 28.738 -0.028 0.000 0.898 121 Q HN 0.816 nan 8.270 nan 0.000 0.426 122 Y N 1.815 122.014 120.300 -0.169 0.000 2.224 122 Y HA -0.236 4.314 4.550 -0.001 0.000 0.289 122 Y C 2.183 178.049 175.900 -0.055 0.000 1.146 122 Y CA 1.564 59.583 58.100 -0.135 0.000 1.182 122 Y CB -0.022 38.347 38.460 -0.151 0.000 0.983 122 Y HN -0.101 nan 8.280 nan 0.000 0.524 123 K N -0.216 120.140 120.400 -0.072 0.000 2.097 123 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 123 K C 2.103 178.618 176.600 -0.142 0.000 1.049 123 K CA 1.504 57.716 56.287 -0.125 0.000 0.933 123 K CB -0.259 32.238 32.500 -0.004 0.000 0.717 123 K HN 0.459 nan 8.250 nan 0.000 0.442 124 S N 0.483 116.124 115.700 -0.098 0.000 2.561 124 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 124 S C 1.697 176.221 174.600 -0.127 0.000 0.977 124 S CA 0.548 58.697 58.200 -0.085 0.000 0.926 124 S CB -0.567 62.610 63.200 -0.039 0.000 0.769 124 S HN 0.515 nan 8.310 nan 0.000 0.533 125 I N -1.547 118.913 120.570 -0.184 0.000 3.883 125 I HA 0.357 4.527 4.170 -0.001 0.000 0.326 125 I C -0.319 175.575 176.117 -0.372 0.000 1.283 125 I CA -0.338 60.839 61.300 -0.206 0.000 1.161 125 I CB -0.696 37.225 38.000 -0.131 0.000 1.012 125 I HN 0.026 nan 8.210 nan 0.000 0.421 126 E N 1.986 121.900 120.200 -0.477 0.000 2.393 126 E HA -0.133 4.216 4.350 -0.001 0.000 0.169 126 E C -2.127 173.707 176.600 -1.278 0.000 1.591 126 E CA 0.037 55.910 56.400 -0.878 0.000 0.661 126 E CB -0.910 28.249 29.700 -0.901 0.000 1.097 126 E HN 0.446 nan 8.360 nan 0.000 0.356 127 P HA 0.043 nan 4.420 nan 0.000 0.220 127 P C -1.188 175.562 177.300 -0.918 0.000 1.806 127 P CA 0.411 63.006 63.100 -0.842 0.000 0.976 127 P CB -0.690 30.735 31.700 -0.458 0.000 1.952 128 Y N -1.608 117.828 120.300 -1.440 0.000 2.609 128 Y HA 0.393 4.942 4.550 -0.001 0.000 0.336 128 Y C -0.688 174.461 175.900 -1.251 0.000 1.129 128 Y CA -2.079 55.303 58.100 -1.196 0.000 1.040 128 Y CB 0.616 38.766 38.460 -0.517 0.000 1.310 128 Y HN -0.200 nan 8.280 nan 0.000 0.460 129 L N 3.581 124.514 121.223 -0.485 0.000 2.499 129 L HA 0.247 4.586 4.340 -0.001 0.000 0.273 129 L C -0.772 176.074 176.870 -0.040 0.000 1.195 129 L CA 0.558 55.353 54.840 -0.074 0.000 0.882 129 L CB 0.436 42.635 42.059 0.233 0.000 1.133 129 L HN 0.839 nan 8.230 nan 0.000 0.483 130 K N 5.808 126.170 120.400 -0.063 0.000 2.376 130 K HA 0.444 4.764 4.320 -0.001 0.000 0.257 130 K C -0.854 175.800 176.600 0.090 0.000 0.939 130 K CA -0.934 55.298 56.287 -0.093 0.000 0.809 130 K CB 2.516 34.741 32.500 -0.459 0.000 1.121 130 K HN 0.433 nan 8.250 nan 0.000 0.425 131 K N 2.173 122.635 120.400 0.103 0.000 2.259 131 K HA 0.303 4.623 4.320 -0.001 0.000 0.249 131 K C 0.686 177.425 176.600 0.231 0.000 0.942 131 K CA -0.776 55.590 56.287 0.133 0.000 0.816 131 K CB 1.860 34.379 32.500 0.032 0.000 1.155 131 K HN 0.304 nan 8.250 nan 0.000 0.428 132 K N 0.658 121.169 120.400 0.184 0.000 2.057 132 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 132 K C 0.198 176.858 176.600 0.100 0.000 1.050 132 K CA 1.362 57.736 56.287 0.146 0.000 0.935 132 K CB 0.051 32.560 32.500 0.015 0.000 0.715 132 K HN 0.591 nan 8.250 nan 0.000 0.439 133 D N 0.733 121.172 120.400 0.066 0.000 2.414 133 D HA 0.107 4.746 4.640 -0.001 0.000 0.232 133 D C -0.588 175.754 176.300 0.070 0.000 1.070 133 D CA -0.224 53.810 54.000 0.057 0.000 0.839 133 D CB 0.963 41.786 40.800 0.039 0.000 1.079 133 D HN -0.057 nan 8.370 nan 0.000 0.521 134 E N 0.964 121.206 120.200 0.069 0.000 2.548 134 E HA 0.077 4.427 4.350 -0.001 0.000 0.206 134 E C 1.250 177.888 176.600 0.062 0.000 1.005 134 E CA -0.081 56.365 56.400 0.077 0.000 0.951 134 E CB 0.482 30.216 29.700 0.058 0.000 1.035 134 E HN 0.294 nan 8.360 nan 0.000 0.470 135 S N 0.118 115.850 115.700 0.053 0.000 2.522 135 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 135 S C 1.533 176.158 174.600 0.043 0.000 0.986 135 S CA 0.293 58.516 58.200 0.039 0.000 0.929 135 S CB 0.024 63.242 63.200 0.031 0.000 0.769 135 S HN 0.051 nan 8.310 nan 0.000 0.529 136 Q N 1.320 121.160 119.800 0.067 0.000 2.319 136 Q HA 0.185 4.524 4.340 -0.001 0.000 0.209 136 Q C 0.255 176.294 176.000 0.065 0.000 0.884 136 Q CA 0.131 55.975 55.803 0.069 0.000 0.938 136 Q CB 0.280 29.074 28.738 0.093 0.000 1.098 136 Q HN 0.954 nan 8.270 nan 0.000 0.517 137 E N -0.670 119.575 120.200 0.075 0.000 2.398 137 E HA 0.295 4.644 4.350 -0.001 0.000 0.263 137 E C 0.640 177.219 176.600 -0.036 0.000 1.046 137 E CA 0.614 57.032 56.400 0.030 0.000 0.908 137 E CB 0.434 30.182 29.700 0.079 0.000 0.963 137 E HN 0.159 nan 8.360 nan 0.000 0.431 138 G N 3.133 111.872 108.800 -0.102 0.000 2.194 138 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.236 138 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.236 138 G C 0.718 175.571 174.900 -0.078 0.000 0.987 138 G CA 0.543 45.591 45.100 -0.086 0.000 0.635 138 G HN 0.670 nan 8.290 nan 0.000 0.520 139 K N -1.335 119.019 120.400 -0.076 0.000 2.435 139 K HA 0.394 4.714 4.320 -0.001 0.000 0.199 139 K C 0.402 176.965 176.600 -0.061 0.000 1.153 139 K CA -0.036 56.219 56.287 -0.054 0.000 0.974 139 K CB 0.575 33.058 32.500 -0.027 0.000 0.997 139 K HN 0.247 nan 8.250 nan 0.000 0.547 140 Q N 2.395 122.141 119.800 -0.090 0.000 2.323 140 Q HA 0.137 4.477 4.340 -0.001 0.000 0.271 140 Q C -1.232 174.663 176.000 -0.175 0.000 1.048 140 Q CA -0.378 55.376 55.803 -0.082 0.000 0.792 140 Q CB 2.519 31.248 28.738 -0.016 0.000 1.280 140 Q HN 0.348 nan 8.270 nan 0.000 0.441 141 Q N 1.918 121.641 119.800 -0.129 0.000 2.311 141 Q HA 0.190 4.529 4.340 -0.001 0.000 0.272 141 Q C -0.796 175.177 176.000 -0.045 0.000 1.012 141 Q CA 0.219 55.934 55.803 -0.148 0.000 0.891 141 Q CB 0.225 28.922 28.738 -0.067 0.000 1.201 141 Q HN 0.470 nan 8.270 nan 0.000 0.391 142 Y N 2.008 122.315 120.300 0.012 0.000 2.411 142 Y HA 0.134 4.684 4.550 -0.001 0.000 0.333 142 Y C 0.287 176.191 175.900 0.007 0.000 1.186 142 Y CA -0.909 57.200 58.100 0.014 0.000 1.381 142 Y CB 0.656 39.130 38.460 0.023 0.000 1.273 142 Y HN 0.481 nan 8.280 nan 0.000 0.546 143 L N 3.717 125.048 121.223 0.181 0.000 2.290 143 L HA 0.310 4.650 4.340 -0.001 0.000 0.284 143 L C -0.270 176.638 176.870 0.064 0.000 1.078 143 L CA -0.056 54.837 54.840 0.089 0.000 0.815 143 L CB 0.985 43.081 42.059 0.061 0.000 1.162 143 L HN 0.592 nan 8.230 nan 0.000 0.435 144 Q N 2.503 122.328 119.800 0.041 0.000 2.263 144 Q HA 0.312 4.652 4.340 -0.001 0.000 0.266 144 Q C -0.707 175.295 176.000 0.004 0.000 1.002 144 Q CA -0.548 55.266 55.803 0.018 0.000 0.790 144 Q CB 2.100 30.846 28.738 0.014 0.000 1.272 144 Q HN 0.768 nan 8.270 nan 0.000 0.435 145 S N 2.254 117.953 115.700 -0.001 0.000 2.600 145 S HA 0.117 4.586 4.470 -0.001 0.000 0.265 145 S C 1.380 175.974 174.600 -0.011 0.000 1.325 145 S CA -0.230 57.968 58.200 -0.004 0.000 1.002 145 S CB 0.356 63.555 63.200 -0.003 0.000 0.921 145 S HN 0.645 nan 8.310 nan 0.000 0.554 146 I N -0.376 120.189 120.570 -0.009 0.000 2.264 146 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 146 I C 2.373 178.483 176.117 -0.012 0.000 1.111 146 I CA 1.832 63.125 61.300 -0.012 0.000 1.382 146 I CB -1.007 36.989 38.000 -0.007 0.000 1.060 146 I HN 0.897 nan 8.210 nan 0.000 0.418 147 E N 1.259 121.454 120.200 -0.009 0.000 2.046 147 E HA -0.224 4.125 4.350 -0.001 0.000 0.190 147 E C 2.119 178.710 176.600 -0.014 0.000 0.982 147 E CA 1.147 57.543 56.400 -0.007 0.000 0.800 147 E CB -0.066 29.633 29.700 -0.003 0.000 0.756 147 E HN 0.644 nan 8.360 nan 0.000 0.449 148 E N 0.000 120.189 120.200 -0.018 0.000 2.153 148 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 148 E C 2.138 178.712 176.600 -0.043 0.000 0.988 148 E CA 0.819 57.202 56.400 -0.028 0.000 0.811 148 E CB -0.002 29.684 29.700 -0.023 0.000 0.746 148 E HN -0.004 nan 8.360 nan 0.000 0.466 149 R N 1.574 122.049 120.500 -0.043 0.000 2.090 149 R HA -0.084 4.255 4.340 -0.001 0.000 0.228 149 R C 1.620 177.886 176.300 -0.057 0.000 1.110 149 R CA 1.432 57.492 56.100 -0.066 0.000 0.973 149 R CB -0.162 30.099 30.300 -0.064 0.000 0.869 149 R HN 0.128 nan 8.270 nan 0.000 0.440 150 E N 0.329 120.511 120.200 -0.029 0.000 2.160 150 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 150 E C 1.668 178.270 176.600 0.003 0.000 0.991 150 E CA 1.207 57.604 56.400 -0.005 0.000 0.810 150 E CB -0.001 29.701 29.700 0.003 0.000 0.742 150 E HN 0.345 nan 8.360 nan 0.000 0.466 151 K N 0.313 120.703 120.400 -0.016 0.000 2.211 151 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 151 K C 2.000 178.586 176.600 -0.024 0.000 1.047 151 K CA 0.812 57.087 56.287 -0.019 0.000 0.935 151 K CB -0.042 32.428 32.500 -0.051 0.000 0.728 151 K HN 0.169 nan 8.250 nan 0.000 0.452 152 L N 0.725 121.928 121.223 -0.034 0.000 2.240 152 L HA -0.048 4.291 4.340 -0.001 0.000 0.211 152 L C 0.345 177.314 176.870 0.165 0.000 1.106 152 L CA 0.210 55.045 54.840 -0.008 0.000 0.793 152 L CB -0.198 41.796 42.059 -0.108 0.000 0.927 152 L HN 0.080 nan 8.230 nan 0.000 0.446 153 D N 0.674 121.169 120.400 0.159 0.000 2.493 153 D HA 0.171 4.811 4.640 -0.001 0.000 0.240 153 D C 1.205 177.565 176.300 0.100 0.000 1.142 153 D CA 1.442 55.566 54.000 0.207 0.000 0.872 153 D CB 1.119 41.999 40.800 0.133 0.000 1.173 153 D HN 0.300 nan 8.370 nan 0.000 0.467 154 G N 1.537 110.353 108.800 0.026 0.000 2.217 154 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.246 154 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.246 154 G C 0.910 175.795 174.900 -0.026 0.000 0.990 154 G CA 0.474 45.562 45.100 -0.019 0.000 0.627 154 G HN 0.489 nan 8.290 nan 0.000 0.522 155 L N -1.307 119.917 121.223 0.001 0.000 2.586 155 L HA 0.247 4.586 4.340 -0.001 0.000 0.204 155 L C 2.363 179.216 176.870 -0.028 0.000 1.053 155 L CA 0.746 55.592 54.840 0.010 0.000 0.856 155 L CB -0.688 41.400 42.059 0.048 0.000 1.192 155 L HN 0.309 nan 8.230 nan 0.000 0.484 156 Y N 1.010 121.259 120.300 -0.085 0.000 2.439 156 Y HA -0.001 4.548 4.550 -0.001 0.000 0.292 156 Y C 1.810 177.683 175.900 -0.046 0.000 1.130 156 Y CA 0.697 58.738 58.100 -0.098 0.000 1.254 156 Y CB -0.670 37.714 38.460 -0.126 0.000 1.000 156 Y HN 0.075 nan 8.280 nan 0.000 0.554 157 E N 0.523 120.248 120.200 -0.793 0.000 2.472 157 E HA -0.047 4.302 4.350 -0.001 0.000 0.200 157 E C 0.816 177.262 176.600 -0.256 0.000 1.046 157 E CA 0.467 56.481 56.400 -0.643 0.000 0.871 157 E CB -0.439 28.915 29.700 -0.577 0.000 0.806 157 E HN 0.459 nan 8.360 nan 0.000 0.533 158 C N 0.649 119.853 119.300 -0.161 0.000 2.597 158 C HA -0.074 4.385 4.460 -0.001 0.000 0.412 158 C C 1.482 176.442 174.990 -0.051 0.000 1.348 158 C CA -0.244 58.727 59.018 -0.079 0.000 1.769 158 C CB -0.352 27.364 27.740 -0.039 0.000 2.641 158 C HN 0.370 nan 8.230 nan 0.000 0.612 159 I N 4.697 125.245 120.570 -0.036 0.000 3.854 159 I HA 0.152 4.322 4.170 -0.001 0.000 0.312 159 I C 1.459 177.582 176.117 0.009 0.000 1.273 159 I CA 0.587 61.877 61.300 -0.016 0.000 1.298 159 I CB -0.911 37.077 38.000 -0.020 0.000 1.071 159 I HN 0.808 nan 8.210 nan 0.000 0.428 160 L N 1.071 122.306 121.223 0.019 0.000 3.608 160 L HA -0.271 4.068 4.340 -0.001 0.000 0.422 160 L C 1.746 178.669 176.870 0.090 0.000 1.260 160 L CA 0.160 55.069 54.840 0.115 0.000 0.889 160 L CB -2.118 39.992 42.059 0.084 0.000 1.821 160 L HN 0.463 nan 8.230 nan 0.000 0.884 161 C N -2.104 117.186 119.300 -0.017 0.000 2.468 161 C HA 0.538 4.998 4.460 -0.001 0.000 0.277 161 C C 2.135 176.969 174.990 -0.261 0.000 1.400 161 C CA 0.416 59.380 59.018 -0.090 0.000 1.770 161 C CB -0.025 27.675 27.740 -0.067 0.000 1.905 161 C HN 1.660 nan 8.230 nan 0.000 0.519 162 A N -1.295 121.313 122.820 -0.354 0.000 3.250 162 A HA -0.253 4.067 4.320 -0.001 0.000 0.256 162 A C 1.418 178.779 177.584 -0.371 0.000 1.231 162 A CA 0.975 52.603 52.037 -0.681 0.000 1.193 162 A CB -2.624 15.557 19.000 -1.365 0.000 1.149 162 A HN 0.783 nan 8.150 nan 0.000 0.930 163 C N -0.377 118.796 119.300 -0.212 0.000 2.413 163 C HA -0.243 4.216 4.460 -0.001 0.000 0.277 163 C C 3.011 177.928 174.990 -0.121 0.000 1.228 163 C CA 1.806 60.745 59.018 -0.133 0.000 1.731 163 C CB -1.831 25.857 27.740 -0.086 0.000 2.042 163 C HN 1.280 nan 8.230 nan 0.000 0.468 164 C N 0.347 119.574 119.300 -0.122 0.000 2.442 164 C HA -0.090 4.369 4.460 -0.001 0.000 0.279 164 C C 2.824 177.711 174.990 -0.171 0.000 1.237 164 C CA 1.482 60.429 59.018 -0.117 0.000 1.722 164 C CB -1.629 26.056 27.740 -0.092 0.000 2.056 164 C HN 0.563 nan 8.230 nan 0.000 0.469 165 S N 1.148 116.703 115.700 -0.241 0.000 2.383 165 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 165 S C 1.843 176.206 174.600 -0.396 0.000 1.030 165 S CA 2.179 60.099 58.200 -0.465 0.000 1.002 165 S CB -0.772 62.023 63.200 -0.675 0.000 0.829 165 S HN 0.828 nan 8.310 nan 0.000 0.467 166 T N 1.391 115.820 114.554 -0.209 0.000 3.118 166 T HA 0.022 4.371 4.350 -0.001 0.000 0.260 166 T C 1.949 176.792 174.700 0.238 0.000 1.139 166 T CA 0.958 63.097 62.100 0.065 0.000 1.085 166 T CB -0.139 68.727 68.868 -0.003 0.000 0.934 166 T HN 0.588 nan 8.240 nan 0.000 0.518 167 S N -0.419 115.282 115.700 0.002 0.000 2.524 167 S HA 0.091 4.561 4.470 -0.001 0.000 0.216 167 S C 0.984 175.322 174.600 -0.436 0.000 0.987 167 S CA -0.557 57.615 58.200 -0.046 0.000 0.909 167 S CB -0.581 62.585 63.200 -0.057 0.000 0.781 167 S HN 0.473 nan 8.310 nan 0.000 0.521 168 C N 4.016 123.028 119.300 -0.481 0.000 2.464 168 C HA 0.529 4.988 4.460 -0.001 0.000 0.370 168 C C -1.266 173.076 174.990 -1.080 0.000 1.267 168 C CA -1.815 56.869 59.018 -0.555 0.000 1.781 168 C CB 0.546 28.170 27.740 -0.194 0.000 2.431 168 C HN 0.354 nan 8.230 nan 0.000 0.556 169 P HA -0.083 nan 4.420 nan 0.000 0.218 169 P C 1.669 178.446 177.300 -0.871 0.000 1.148 169 P CA 1.345 63.632 63.100 -1.355 0.000 0.822 169 P CB 0.127 31.413 31.700 -0.690 0.000 0.784 170 S N -1.912 113.555 115.700 -0.388 0.000 2.402 170 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 170 S C 1.712 176.323 174.600 0.017 0.000 1.021 170 S CA 0.805 58.927 58.200 -0.129 0.000 0.974 170 S CB -1.008 62.077 63.200 -0.193 0.000 0.800 170 S HN 0.200 nan 8.310 nan 0.000 0.484 171 Y N 0.408 120.655 120.300 -0.089 0.000 2.457 171 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 171 Y C 1.616 177.455 175.900 -0.101 0.000 1.125 171 Y CA 0.718 58.835 58.100 0.028 0.000 1.254 171 Y CB -0.032 38.422 38.460 -0.010 0.000 1.012 171 Y HN 0.263 nan 8.280 nan 0.000 0.555 172 W N -0.653 120.361 121.300 -0.477 0.000 2.380 172 W HA -0.150 4.509 4.660 -0.001 0.000 0.317 172 W C 1.986 177.992 176.519 -0.855 0.000 1.196 172 W CA 0.825 57.536 57.345 -1.056 0.000 1.307 172 W CB -1.679 26.969 29.460 -1.354 0.000 1.157 172 W HN 0.179 nan 8.180 nan 0.000 0.483 173 W N -0.279 121.019 121.300 -0.004 0.000 2.467 173 W HA -0.089 4.571 4.660 -0.001 0.000 0.275 173 W C 0.853 177.395 176.519 0.039 0.000 1.239 173 W CA 0.607 57.974 57.345 0.036 0.000 1.266 173 W CB -0.748 28.766 29.460 0.090 0.000 1.112 173 W HN -0.109 nan 8.180 nan 0.000 0.576 174 N N -0.955 117.857 118.700 0.188 0.000 2.377 174 N HA 0.119 4.858 4.740 -0.001 0.000 0.259 174 N C 1.348 176.886 175.510 0.047 0.000 1.332 174 N CA 0.157 53.322 53.050 0.193 0.000 0.877 174 N CB 0.675 39.373 38.487 0.351 0.000 1.299 174 N HN 0.024 nan 8.380 nan 0.000 0.501 175 G N 0.916 109.579 108.800 -0.228 0.000 2.501 175 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.220 175 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.220 175 G C 1.315 176.011 174.900 -0.340 0.000 1.114 175 G CA 1.117 45.793 45.100 -0.706 0.000 0.757 175 G HN 0.440 nan 8.290 nan 0.000 0.559 176 D N 0.983 121.315 120.400 -0.113 0.000 2.117 176 D HA -0.077 4.563 4.640 -0.001 0.000 0.198 176 D C 1.918 178.196 176.300 -0.036 0.000 0.982 176 D CA 1.051 55.025 54.000 -0.044 0.000 0.828 176 D CB -0.334 40.457 40.800 -0.015 0.000 0.967 176 D HN 0.358 nan 8.370 nan 0.000 0.464 177 K N -1.664 118.723 120.400 -0.022 0.000 2.367 177 K HA 0.056 4.375 4.320 -0.001 0.000 0.195 177 K C -0.212 176.515 176.600 0.212 0.000 1.060 177 K CA -0.364 55.917 56.287 -0.011 0.000 1.022 177 K CB 0.768 33.059 32.500 -0.347 0.000 0.894 177 K HN 0.101 nan 8.250 nan 0.000 0.540 178 Y N 1.431 121.800 120.300 0.115 0.000 2.335 178 Y HA 0.193 4.742 4.550 -0.001 0.000 0.339 178 Y C 0.740 176.745 175.900 0.174 0.000 0.987 178 Y CA -1.083 57.116 58.100 0.164 0.000 1.140 178 Y CB 0.654 39.221 38.460 0.178 0.000 1.173 178 Y HN -0.133 nan 8.280 nan 0.000 0.486 179 L N 5.356 126.407 121.223 -0.286 0.000 2.201 179 L HA 0.074 4.414 4.340 -0.001 0.000 0.212 179 L C 1.322 177.972 176.870 -0.367 0.000 1.105 179 L CA 1.085 55.783 54.840 -0.238 0.000 0.775 179 L CB -0.950 41.025 42.059 -0.141 0.000 0.913 179 L HN 1.043 nan 8.230 nan 0.000 0.440 180 G N -1.027 107.136 108.800 -1.062 0.000 2.781 180 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.683 180 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.683 180 G C -2.210 172.483 174.900 -0.344 0.000 1.390 180 G CA -0.460 44.220 45.100 -0.700 0.000 0.850 180 G HN -0.039 nan 8.290 nan 0.000 0.557 181 P HA -0.118 nan 4.420 nan 0.000 0.213 181 P C 2.389 179.644 177.300 -0.076 0.000 1.170 181 P CA 3.287 66.329 63.100 -0.097 0.000 0.902 181 P CB -0.175 31.470 31.700 -0.093 0.000 0.789 182 A N -0.679 122.103 122.820 -0.062 0.000 1.859 182 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 182 A C 2.409 179.978 177.584 -0.025 0.000 1.198 182 A CA 2.559 54.596 52.037 -0.001 0.000 0.629 182 A CB -1.823 17.271 19.000 0.156 0.000 0.830 182 A HN 0.060 nan 8.150 nan 0.000 0.446 183 V N -0.040 119.820 119.914 -0.091 0.000 2.427 183 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 183 V C 2.558 178.664 176.094 0.019 0.000 1.051 183 V CA 1.838 64.120 62.300 -0.029 0.000 1.048 183 V CB -0.769 30.990 31.823 -0.106 0.000 0.666 183 V HN 0.541 nan 8.190 nan 0.000 0.456 184 L N -1.068 120.136 121.223 -0.032 0.000 2.046 184 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 184 L C 2.514 179.416 176.870 0.052 0.000 1.077 184 L CA 1.876 56.712 54.840 -0.006 0.000 0.747 184 L CB -0.423 41.612 42.059 -0.041 0.000 0.896 184 L HN 0.335 nan 8.230 nan 0.000 0.432 185 M N -0.946 118.681 119.600 0.045 0.000 2.213 185 M HA -0.230 4.249 4.480 -0.001 0.000 0.263 185 M C 2.233 178.617 176.300 0.140 0.000 1.062 185 M CA 1.557 56.911 55.300 0.089 0.000 1.105 185 M CB 0.009 32.636 32.600 0.045 0.000 1.385 185 M HN 0.262 nan 8.290 nan 0.000 0.417 186 Q N -0.427 119.458 119.800 0.142 0.000 2.187 186 Q HA 0.005 4.345 4.340 -0.001 0.000 0.199 186 Q C 2.079 178.237 176.000 0.263 0.000 0.957 186 Q CA 1.502 57.429 55.803 0.207 0.000 0.857 186 Q CB -0.390 28.564 28.738 0.360 0.000 0.929 186 Q HN 0.645 nan 8.270 nan 0.000 0.453 187 A N -0.085 122.858 122.820 0.205 0.000 1.930 187 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 187 A C 1.939 179.637 177.584 0.190 0.000 1.175 187 A CA 1.223 53.369 52.037 0.182 0.000 0.627 187 A CB -0.747 18.306 19.000 0.089 0.000 0.815 187 A HN 0.387 nan 8.150 nan 0.000 0.443 188 Y N 0.236 120.559 120.300 0.039 0.000 2.242 188 Y HA -0.122 4.428 4.550 -0.001 0.000 0.291 188 Y C 2.471 178.363 175.900 -0.013 0.000 1.137 188 Y CA 1.685 59.791 58.100 0.009 0.000 1.181 188 Y CB -0.267 38.187 38.460 -0.009 0.000 0.989 188 Y HN 0.240 nan 8.280 nan 0.000 0.527 189 R N -0.510 119.947 120.500 -0.072 0.000 2.105 189 R HA -0.231 4.108 4.340 -0.001 0.000 0.239 189 R C 1.549 177.574 176.300 -0.459 0.000 1.135 189 R CA 2.236 58.156 56.100 -0.300 0.000 0.967 189 R CB -0.810 29.302 30.300 -0.313 0.000 0.861 189 R HN 0.529 nan 8.270 nan 0.000 0.442 190 W N -0.549 120.698 121.300 -0.090 0.000 2.812 190 W HA 0.155 4.814 4.660 -0.001 0.000 0.263 190 W C 2.195 178.642 176.519 -0.120 0.000 1.284 190 W CA -0.143 57.144 57.345 -0.096 0.000 1.430 190 W CB -0.084 29.315 29.460 -0.101 0.000 1.088 190 W HN -0.017 nan 8.180 nan 0.000 0.623 191 M N 0.504 120.112 119.600 0.014 0.000 2.086 191 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 191 M C 1.998 178.218 176.300 -0.134 0.000 1.067 191 M CA 1.452 56.720 55.300 -0.053 0.000 1.116 191 M CB -0.521 32.049 32.600 -0.051 0.000 1.348 191 M HN -0.034 nan 8.290 nan 0.000 0.407 192 I N -2.006 118.382 120.570 -0.304 0.000 3.883 192 I HA 0.108 4.278 4.170 -0.001 0.000 0.326 192 I C 0.155 176.169 176.117 -0.173 0.000 1.283 192 I CA 0.355 61.501 61.300 -0.257 0.000 1.161 192 I CB -1.220 36.555 38.000 -0.374 0.000 1.012 192 I HN 0.010 nan 8.210 nan 0.000 0.421 193 D N 2.638 122.949 120.400 -0.148 0.000 2.382 193 D HA -0.027 4.612 4.640 -0.001 0.000 0.259 193 D C 1.491 177.773 176.300 -0.030 0.000 1.224 193 D CA 0.656 54.600 54.000 -0.093 0.000 0.894 193 D CB 1.386 42.142 40.800 -0.073 0.000 1.127 193 D HN 0.411 nan 8.370 nan 0.000 0.487 194 S N 4.262 119.940 115.700 -0.036 0.000 2.419 194 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 194 S C 1.607 176.197 174.600 -0.018 0.000 1.016 194 S CA 0.614 58.800 58.200 -0.024 0.000 0.974 194 S CB -0.006 63.179 63.200 -0.026 0.000 0.786 194 S HN 0.545 nan 8.310 nan 0.000 0.492 195 R N 1.127 121.626 120.500 -0.002 0.000 2.193 195 R HA 0.198 4.538 4.340 -0.001 0.000 0.213 195 R C 0.156 176.445 176.300 -0.018 0.000 1.055 195 R CA 0.742 56.823 56.100 -0.031 0.000 0.995 195 R CB -0.363 29.955 30.300 0.030 0.000 0.893 195 R HN 0.456 nan 8.270 nan 0.000 0.459 196 D N 0.304 120.742 120.400 0.064 0.000 2.345 196 D HA 0.001 4.640 4.640 -0.001 0.000 0.247 196 D C -0.014 176.334 176.300 0.080 0.000 1.108 196 D CA 0.151 54.217 54.000 0.110 0.000 0.894 196 D CB 0.948 41.858 40.800 0.185 0.000 1.203 196 D HN -0.105 nan 8.370 nan 0.000 0.430 197 D N 2.278 122.763 120.400 0.142 0.000 2.431 197 D HA 0.064 4.704 4.640 -0.001 0.000 0.213 197 D C -0.038 176.281 176.300 0.031 0.000 1.130 197 D CA 0.022 54.069 54.000 0.079 0.000 0.834 197 D CB 0.165 41.000 40.800 0.059 0.000 0.985 197 D HN 0.338 nan 8.370 nan 0.000 0.504 198 F N 0.599 120.527 119.950 -0.037 0.000 2.850 198 F HA 0.154 4.680 4.527 -0.001 0.000 0.306 198 F C 1.801 177.568 175.800 -0.054 0.000 1.162 198 F CA -0.099 57.873 58.000 -0.048 0.000 1.327 198 F CB 0.263 39.221 39.000 -0.070 0.000 0.953 198 F HN -0.233 nan 8.300 nan 0.000 0.507 199 T N -1.116 113.465 114.554 0.044 0.000 2.652 199 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 199 T C 1.995 176.653 174.700 -0.070 0.000 1.039 199 T CA 1.801 63.899 62.100 -0.003 0.000 1.153 199 T CB -0.105 68.755 68.868 -0.013 0.000 0.863 199 T HN 0.424 nan 8.240 nan 0.000 0.428 200 E N 0.523 120.676 120.200 -0.079 0.000 2.051 200 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 200 E C 2.321 178.854 176.600 -0.112 0.000 0.991 200 E CA 1.241 57.573 56.400 -0.113 0.000 0.799 200 E CB -0.039 29.668 29.700 0.012 0.000 0.748 200 E HN 0.331 nan 8.360 nan 0.000 0.449 201 E N 0.928 121.110 120.200 -0.031 0.000 2.106 201 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 201 E C 2.014 178.625 176.600 0.017 0.000 0.984 201 E CA 1.268 57.690 56.400 0.037 0.000 0.806 201 E CB -0.077 29.720 29.700 0.162 0.000 0.750 201 E HN 0.172 nan 8.360 nan 0.000 0.458 202 R N -0.311 120.194 120.500 0.009 0.000 2.096 202 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 202 R C 2.541 178.798 176.300 -0.071 0.000 1.127 202 R CA 1.412 57.496 56.100 -0.026 0.000 0.968 202 R CB -0.398 29.896 30.300 -0.010 0.000 0.861 202 R HN 0.248 nan 8.270 nan 0.000 0.440 203 L N -0.078 121.049 121.223 -0.159 0.000 2.056 203 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 203 L C 2.611 179.389 176.870 -0.154 0.000 1.078 203 L CA 1.196 55.886 54.840 -0.250 0.000 0.749 203 L CB -0.487 41.194 42.059 -0.630 0.000 0.901 203 L HN 0.227 nan 8.230 nan 0.000 0.433 204 A N -0.384 122.371 122.820 -0.108 0.000 2.019 204 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 204 A C 2.202 179.813 177.584 0.045 0.000 1.164 204 A CA 1.518 53.577 52.037 0.037 0.000 0.644 204 A CB -0.347 18.700 19.000 0.079 0.000 0.805 204 A HN 0.174 nan 8.150 nan 0.000 0.449 205 K N -0.300 120.108 120.400 0.013 0.000 2.442 205 K HA 0.088 4.407 4.320 -0.001 0.000 0.198 205 K C 0.967 177.583 176.600 0.026 0.000 1.042 205 K CA 0.823 57.120 56.287 0.017 0.000 0.958 205 K CB -0.381 32.114 32.500 -0.008 0.000 0.766 205 K HN 0.516 nan 8.250 nan 0.000 0.474 206 L N 0.460 121.696 121.223 0.022 0.000 2.769 206 L HA 0.194 4.533 4.340 -0.001 0.000 0.240 206 L C 0.182 177.103 176.870 0.086 0.000 1.163 206 L CA -0.226 54.626 54.840 0.020 0.000 0.962 206 L CB 0.311 42.338 42.059 -0.053 0.000 1.258 206 L HN -0.065 nan 8.230 nan 0.000 0.513 207 Q N 2.408 122.284 119.800 0.127 0.000 3.184 207 Q HA 0.127 4.467 4.340 -0.001 0.000 0.288 207 Q C -0.883 175.227 176.000 0.182 0.000 1.412 207 Q CA 0.249 56.165 55.803 0.189 0.000 0.991 207 Q CB -0.049 28.792 28.738 0.173 0.000 1.688 207 Q HN 0.541 nan 8.270 nan 0.000 0.554 208 D N -2.865 117.669 120.400 0.223 0.000 2.615 208 D HA 0.305 4.944 4.640 -0.001 0.000 0.267 208 D C -2.389 174.074 176.300 0.272 0.000 1.236 208 D CA -1.596 52.536 54.000 0.220 0.000 0.839 208 D CB 0.830 41.754 40.800 0.206 0.000 1.380 208 D HN -0.247 nan 8.370 nan 0.000 0.433 209 P HA 0.121 nan 4.420 nan 0.000 0.226 209 P C 0.081 177.341 177.300 -0.066 0.000 1.153 209 P CA 0.760 63.901 63.100 0.067 0.000 0.777 209 P CB 0.054 31.733 31.700 -0.036 0.000 0.794 210 F N -1.407 118.632 119.950 0.149 0.000 2.490 210 F HA 0.059 4.585 4.527 -0.001 0.000 0.280 210 F C 2.424 178.349 175.800 0.209 0.000 1.030 210 F CA 0.441 58.528 58.000 0.145 0.000 1.367 210 F CB -0.868 38.211 39.000 0.130 0.000 1.131 210 F HN -0.309 nan 8.300 nan 0.000 0.632 211 S N 0.874 116.780 115.700 0.343 0.000 2.378 211 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 211 S C 1.774 176.502 174.600 0.213 0.000 1.052 211 S CA 2.303 60.640 58.200 0.228 0.000 1.084 211 S CB -0.549 62.723 63.200 0.121 0.000 0.950 211 S HN 0.351 nan 8.310 nan 0.000 0.440 212 L N -1.496 119.762 121.223 0.058 0.000 2.547 212 L HA 0.386 4.725 4.340 -0.001 0.000 0.218 212 L C 0.896 177.662 176.870 -0.173 0.000 1.048 212 L CA 0.707 55.489 54.840 -0.097 0.000 0.859 212 L CB -0.114 41.686 42.059 -0.431 0.000 1.128 212 L HN 0.138 nan 8.230 nan 0.000 0.483 213 Y N -0.286 120.002 120.300 -0.020 0.000 2.465 213 Y HA 0.206 4.756 4.550 -0.001 0.000 0.311 213 Y C 1.621 177.275 175.900 -0.409 0.000 1.204 213 Y CA 0.003 57.999 58.100 -0.173 0.000 1.272 213 Y CB -0.348 38.041 38.460 -0.119 0.000 1.083 213 Y HN 0.100 nan 8.280 nan 0.000 0.508 214 R N -0.614 119.602 120.500 -0.474 0.000 2.317 214 R HA 0.098 4.438 4.340 -0.001 0.000 0.208 214 R C 0.083 175.697 176.300 -1.142 0.000 0.914 214 R CA -0.344 55.239 56.100 -0.861 0.000 1.060 214 R CB -0.663 29.093 30.300 -0.907 0.000 1.015 214 R HN 0.248 nan 8.270 nan 0.000 0.498 215 C N 1.641 120.451 119.300 -0.816 0.000 2.566 215 C HA 0.150 4.609 4.460 -0.001 0.000 0.393 215 C C 0.570 175.243 174.990 -0.527 0.000 1.309 215 C CA -0.354 58.374 59.018 -0.484 0.000 1.801 215 C CB -0.389 27.269 27.740 -0.137 0.000 2.493 215 C HN 0.531 nan 8.230 nan 0.000 0.575 216 H N 3.362 122.370 119.070 -0.104 0.000 2.512 216 H HA 0.141 4.697 4.556 -0.001 0.000 0.276 216 H C 0.929 176.228 175.328 -0.048 0.000 1.126 216 H CA 0.608 56.617 56.048 -0.066 0.000 1.060 216 H CB -0.181 29.540 29.762 -0.068 0.000 1.646 216 H HN 0.918 nan 8.280 nan 0.000 0.571 217 T N 0.806 115.369 114.554 0.015 0.000 3.803 217 T HA -0.173 4.176 4.350 -0.001 0.000 0.376 217 T C 1.434 176.133 174.700 -0.001 0.000 0.761 217 T CA 0.570 62.670 62.100 0.000 0.000 1.962 217 T CB -2.116 66.754 68.868 0.004 0.000 1.780 217 T HN 0.425 nan 8.240 nan 0.000 0.771 218 I N -0.377 120.184 120.570 -0.015 0.000 2.500 218 I HA -0.021 4.149 4.170 -0.001 0.000 0.252 218 I C 1.794 177.883 176.117 -0.047 0.000 1.142 218 I CA 0.706 61.986 61.300 -0.034 0.000 1.451 218 I CB -0.106 37.853 38.000 -0.067 0.000 1.093 218 I HN 0.454 nan 8.210 nan 0.000 0.430 219 M N -0.182 119.387 119.600 -0.052 0.000 2.872 219 M HA -0.286 4.193 4.480 -0.001 0.000 0.200 219 M C 0.888 177.152 176.300 -0.059 0.000 0.582 219 M CA 0.564 55.834 55.300 -0.049 0.000 0.706 219 M CB -2.653 29.926 32.600 -0.035 0.000 2.560 219 M HN 0.430 nan 8.290 nan 0.000 0.476 220 N N -0.105 118.543 118.700 -0.085 0.000 2.309 220 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 220 N C 1.630 177.089 175.510 -0.085 0.000 1.018 220 N CA 1.795 54.789 53.050 -0.094 0.000 0.876 220 N CB 0.198 38.593 38.487 -0.154 0.000 0.972 220 N HN 0.850 nan 8.380 nan 0.000 0.434 221 C N -0.331 118.915 119.300 -0.089 0.000 2.436 221 C HA -0.030 4.430 4.460 -0.001 0.000 0.277 221 C C 2.705 177.658 174.990 -0.061 0.000 1.241 221 C CA 0.669 59.639 59.018 -0.080 0.000 1.721 221 C CB -1.355 26.338 27.740 -0.077 0.000 2.043 221 C HN 0.264 nan 8.230 nan 0.000 0.472 222 T N 1.271 115.794 114.554 -0.052 0.000 2.746 222 T HA 0.032 4.382 4.350 -0.001 0.000 0.267 222 T C 2.062 176.739 174.700 -0.037 0.000 1.039 222 T CA 2.051 64.125 62.100 -0.043 0.000 1.142 222 T CB -0.952 67.893 68.868 -0.038 0.000 0.866 222 T HN 0.782 nan 8.240 nan 0.000 0.444 223 G N -0.161 108.617 108.800 -0.037 0.000 2.498 223 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 223 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 223 G C 1.541 176.425 174.900 -0.027 0.000 1.119 223 G CA 1.354 46.437 45.100 -0.029 0.000 0.766 223 G HN 0.504 nan 8.290 nan 0.000 0.552 224 T N -1.111 113.423 114.554 -0.033 0.000 2.990 224 T HA 0.059 4.408 4.350 -0.001 0.000 0.249 224 T C 1.231 175.911 174.700 -0.034 0.000 1.039 224 T CA -0.019 62.063 62.100 -0.030 0.000 1.036 224 T CB -0.440 68.409 68.868 -0.030 0.000 0.994 224 T HN 0.212 nan 8.240 nan 0.000 0.489 225 C N 5.645 124.921 119.300 -0.040 0.000 2.616 225 C HA 0.224 4.683 4.460 -0.001 0.000 0.402 225 C C -0.352 174.616 174.990 -0.037 0.000 1.436 225 C CA -1.524 57.468 59.018 -0.043 0.000 1.521 225 C CB 0.453 28.166 27.740 -0.045 0.000 2.413 225 C HN 0.386 nan 8.230 nan 0.000 0.617 226 P HA -0.079 nan 4.420 nan 0.000 0.226 226 P C 0.849 178.129 177.300 -0.033 0.000 1.153 226 P CA 1.390 64.472 63.100 -0.031 0.000 0.777 226 P CB 0.008 31.690 31.700 -0.030 0.000 0.794 227 K N -1.056 119.319 120.400 -0.041 0.000 2.374 227 K HA 0.214 4.534 4.320 -0.001 0.000 0.196 227 K C 1.319 177.889 176.600 -0.049 0.000 1.023 227 K CA 0.562 56.820 56.287 -0.049 0.000 1.103 227 K CB -0.283 32.179 32.500 -0.064 0.000 0.848 227 K HN 0.221 nan 8.250 nan 0.000 0.528 228 G N 1.805 110.580 108.800 -0.041 0.000 2.136 228 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.242 228 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.242 228 G C 0.148 175.024 174.900 -0.038 0.000 0.989 228 G CA 0.147 45.225 45.100 -0.036 0.000 0.682 228 G HN 0.203 nan 8.290 nan 0.000 0.522 229 L N -0.683 120.513 121.223 -0.045 0.000 2.468 229 L HA 0.463 4.802 4.340 -0.001 0.000 0.254 229 L C 0.944 177.793 176.870 -0.036 0.000 1.171 229 L CA -0.555 54.259 54.840 -0.044 0.000 0.809 229 L CB 0.847 42.874 42.059 -0.054 0.000 1.155 229 L HN 0.209 nan 8.230 nan 0.000 0.473 230 N N 0.002 118.684 118.700 -0.030 0.000 2.841 230 N HA 0.258 4.997 4.740 -0.001 0.000 0.257 230 N C -2.155 173.333 175.510 -0.037 0.000 1.396 230 N CA -1.291 51.739 53.050 -0.032 0.000 0.823 230 N CB 1.152 39.623 38.487 -0.027 0.000 1.162 230 N HN 0.312 nan 8.380 nan 0.000 0.503 231 P HA -0.001 nan 4.420 nan 0.000 0.217 231 P C 1.501 178.764 177.300 -0.062 0.000 1.151 231 P CA 0.794 63.867 63.100 -0.043 0.000 0.828 231 P CB 0.199 31.874 31.700 -0.042 0.000 0.788 232 G N 0.776 109.542 108.800 -0.057 0.000 2.469 232 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 232 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 232 G C 1.683 176.536 174.900 -0.079 0.000 1.150 232 G CA 1.456 46.521 45.100 -0.059 0.000 0.763 232 G HN 0.264 nan 8.290 nan 0.000 0.561 233 K N 1.171 121.523 120.400 -0.079 0.000 2.097 233 K HA 0.126 4.445 4.320 -0.001 0.000 0.206 233 K C 2.588 179.079 176.600 -0.181 0.000 1.049 233 K CA 1.721 57.950 56.287 -0.096 0.000 0.933 233 K CB -0.619 31.843 32.500 -0.063 0.000 0.717 233 K HN 0.195 nan 8.250 nan 0.000 0.442 234 A N 0.608 123.301 122.820 -0.211 0.000 1.930 234 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 234 A C 2.236 179.540 177.584 -0.466 0.000 1.175 234 A CA 1.514 53.285 52.037 -0.444 0.000 0.627 234 A CB -0.590 18.279 19.000 -0.218 0.000 0.815 234 A HN 0.358 nan 8.150 nan 0.000 0.443 235 I N -0.143 120.289 120.570 -0.230 0.000 2.226 235 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 235 I C 2.957 178.977 176.117 -0.161 0.000 1.100 235 I CA 1.053 62.256 61.300 -0.162 0.000 1.374 235 I CB -0.300 37.653 38.000 -0.079 0.000 1.057 235 I HN 0.354 nan 8.210 nan 0.000 0.413 236 A N 0.139 122.872 122.820 -0.145 0.000 1.940 236 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 236 A C 2.186 179.693 177.584 -0.130 0.000 1.176 236 A CA 1.972 53.946 52.037 -0.105 0.000 0.631 236 A CB -0.489 18.462 19.000 -0.081 0.000 0.814 236 A HN 0.359 nan 8.150 nan 0.000 0.446 237 E N -0.214 119.836 120.200 -0.251 0.000 2.152 237 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 237 E C 1.720 178.191 176.600 -0.215 0.000 0.983 237 E CA 0.692 56.927 56.400 -0.275 0.000 0.818 237 E CB -0.268 29.130 29.700 -0.505 0.000 0.758 237 E HN 0.691 nan 8.360 nan 0.000 0.467 238 I N 0.424 120.829 120.570 -0.275 0.000 2.202 238 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 238 I C 2.091 178.196 176.117 -0.021 0.000 1.091 238 I CA 1.170 62.421 61.300 -0.082 0.000 1.368 238 I CB -0.216 37.731 38.000 -0.088 0.000 1.058 238 I HN 0.014 nan 8.210 nan 0.000 0.410 239 K N 0.911 121.290 120.400 -0.035 0.000 2.103 239 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 239 K C 2.095 178.751 176.600 0.093 0.000 1.048 239 K CA 1.351 57.669 56.287 0.051 0.000 0.930 239 K CB -0.126 32.416 32.500 0.069 0.000 0.716 239 K HN 0.283 nan 8.250 nan 0.000 0.444 240 K N 0.215 120.648 120.400 0.054 0.000 2.148 240 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 240 K C 2.084 178.747 176.600 0.105 0.000 1.050 240 K CA 1.107 57.435 56.287 0.069 0.000 0.942 240 K CB 0.005 32.531 32.500 0.042 0.000 0.724 240 K HN 0.190 nan 8.250 nan 0.000 0.446 241 M N -0.025 119.643 119.600 0.115 0.000 2.193 241 M HA -0.063 4.417 4.480 -0.001 0.000 0.265 241 M C 2.157 178.604 176.300 0.245 0.000 1.071 241 M CA 1.112 56.503 55.300 0.152 0.000 1.140 241 M CB -0.129 32.546 32.600 0.126 0.000 1.369 241 M HN 0.092 nan 8.290 nan 0.000 0.423 242 M N 0.058 119.791 119.600 0.221 0.000 2.149 242 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 242 M C 2.284 178.814 176.300 0.385 0.000 1.064 242 M CA 1.612 57.127 55.300 0.360 0.000 1.102 242 M CB -1.142 31.626 32.600 0.279 0.000 1.369 242 M HN 0.322 nan 8.290 nan 0.000 0.408 243 A N -0.206 122.752 122.820 0.230 0.000 2.123 243 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 243 A C 2.052 179.686 177.584 0.083 0.000 1.152 243 A CA 1.628 53.743 52.037 0.130 0.000 0.728 243 A CB -0.593 18.464 19.000 0.096 0.000 0.814 243 A HN 0.594 nan 8.150 nan 0.000 0.464 244 T N -3.775 110.858 114.554 0.132 0.000 2.971 244 T HA 0.210 4.559 4.350 -0.001 0.000 0.252 244 T C 0.578 175.335 174.700 0.094 0.000 1.022 244 T CA 0.088 62.240 62.100 0.087 0.000 0.980 244 T CB -0.636 68.287 68.868 0.091 0.000 1.044 244 T HN 0.487 nan 8.240 nan 0.000 0.501 245 Y N 2.112 122.434 120.300 0.036 0.000 2.425 245 Y HA 0.630 5.180 4.550 -0.001 0.000 0.331 245 Y C 0.198 176.111 175.900 0.021 0.000 1.157 245 Y CA -1.305 56.812 58.100 0.029 0.000 1.372 245 Y CB 0.648 39.129 38.460 0.034 0.000 1.253 245 Y HN -0.246 nan 8.280 nan 0.000 0.536 246 K N 3.267 123.634 120.400 -0.054 0.000 2.132 246 K HA 0.273 4.593 4.320 -0.001 0.000 0.241 246 K C -0.426 176.128 176.600 -0.076 0.000 1.000 246 K CA -0.468 55.741 56.287 -0.130 0.000 0.911 246 K CB 1.346 33.816 32.500 -0.049 0.000 1.093 246 K HN 1.091 nan 8.250 nan 0.000 0.460 247 E N 0.000 120.149 120.200 -0.085 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 247 E CB 0.000 29.705 29.700 0.008 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440