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 1og5_1_B DATA FIRST_RESID 30 DATA SEQUENCE PPGPTPLPVI GNILQIGIKD ISKSLTNLSK VYGPVFTLYF GLKPIVVLHG DATA SEQUENCE YEAVKEALID LGEEFSGRGI FPLAERANRG FGIVFSNGKK WKEIRRFSLM DATA SEQUENCE TLRNFGMGKR SIEDRVQEEA RCLVEELRKT KASPCDPTFI LGCAPCNVIC DATA SEQUENCE SIIFHKRFDY KDQQFLNLME KLNENIEILS SPWIQVYNNF PALLDYFPGT DATA SEQUENCE HNKLLKNVAF MKSYILEKVK EHQESMDMNN PQDFIDCFLM KMEKEKHNQP DATA SEQUENCE SEFTIESLEN TAVDLFGAGT ETTSTTLRYA LLLLLKHPEV TAKVQEEIER DATA SEQUENCE VIGRNRSPCM QDRSHMPYTD AVVHEVQRYI DLLPTSLPHA VTCDIKFRNY DATA SEQUENCE LIPKGTTILI SLTSVLHDNK EFPNPEMFDP HHFLDEGGNF KKSKYFMPFS DATA SEQUENCE AGKRICVGEA LAGMELFLFL TSILQNFNLK SLVDPKNLDT TPVVNGFASV DATA SEQUENCE PPFYQLCFIP V 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.171 177.300 -0.215 0.000 1.155 30 P CA 0.000 62.816 63.100 -0.474 0.000 0.800 30 P CB 0.000 31.530 31.700 -0.284 0.000 0.726 31 P HA 0.437 nan 4.420 nan 0.000 0.269 31 P C 0.063 177.279 177.300 -0.140 0.000 1.217 31 P CA 0.691 63.773 63.100 -0.030 0.000 0.783 31 P CB 1.157 32.930 31.700 0.122 0.000 0.898 32 G N 0.454 109.017 108.800 -0.394 0.000 2.338 32 G HA2 0.350 4.309 3.960 -0.001 0.000 0.295 32 G HA3 0.350 4.309 3.960 -0.001 0.000 0.295 32 G C -3.357 171.019 174.900 -0.874 0.000 1.461 32 G CA -0.916 43.666 45.100 -0.864 0.000 0.817 32 G HN 0.462 nan 8.290 nan 0.000 0.556 33 P HA 0.221 nan 4.420 nan 0.000 0.267 33 P C 0.662 177.918 177.300 -0.073 0.000 1.205 33 P CA 0.282 63.246 63.100 -0.227 0.000 0.765 33 P CB 0.413 32.077 31.700 -0.060 0.000 0.828 34 T N 2.632 117.177 114.554 -0.015 0.000 2.867 34 T HA 0.204 4.553 4.350 -0.001 0.000 0.297 34 T C -1.764 172.916 174.700 -0.033 0.000 0.989 34 T CA -1.287 60.803 62.100 -0.017 0.000 1.159 34 T CB -0.562 68.302 68.868 -0.007 0.000 0.928 34 T HN 0.352 nan 8.240 nan 0.000 0.538 35 P HA 0.295 nan 4.420 nan 0.000 0.274 35 P C -0.240 176.995 177.300 -0.108 0.000 1.231 35 P CA -0.704 62.321 63.100 -0.126 0.000 0.790 35 P CB 0.938 32.403 31.700 -0.392 0.000 0.951 36 L N 3.301 124.490 121.223 -0.056 0.000 2.379 36 L HA 0.195 4.535 4.340 -0.001 0.000 0.269 36 L C -0.949 175.904 176.870 -0.028 0.000 1.084 36 L CA -1.945 52.878 54.840 -0.028 0.000 0.802 36 L CB 0.521 42.583 42.059 0.006 0.000 1.175 36 L HN 0.246 nan 8.230 nan 0.000 0.448 37 P HA -0.309 nan 4.420 nan 0.000 0.227 37 P C 1.151 178.463 177.300 0.020 0.000 1.106 37 P CA 1.430 64.526 63.100 -0.006 0.000 0.998 37 P CB 0.279 31.983 31.700 0.007 0.000 0.769 38 V N -2.116 117.839 119.914 0.068 0.000 3.480 38 V HA 0.115 4.235 4.120 -0.001 0.000 0.263 38 V C 1.637 177.885 176.094 0.258 0.000 1.442 38 V CA 0.087 62.470 62.300 0.139 0.000 1.053 38 V CB -0.196 31.707 31.823 0.134 0.000 0.846 38 V HN 0.035 nan 8.190 nan 0.000 0.440 39 I N -1.282 119.435 120.570 0.245 0.000 3.564 39 I HA 0.465 4.635 4.170 -0.001 0.000 0.294 39 I C 1.439 177.622 176.117 0.109 0.000 1.289 39 I CA 0.821 62.309 61.300 0.314 0.000 1.325 39 I CB -1.082 37.092 38.000 0.289 0.000 1.039 39 I HN 0.264 nan 8.210 nan 0.000 0.474 40 G N 3.149 111.992 108.800 0.072 0.000 2.651 40 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.315 40 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.315 40 G C 0.507 175.415 174.900 0.014 0.000 1.258 40 G CA 0.745 45.870 45.100 0.040 0.000 1.002 40 G HN 0.519 nan 8.290 nan 0.000 0.551 41 N N 0.628 119.326 118.700 -0.003 0.000 2.235 41 N HA 0.180 4.920 4.740 -0.001 0.000 0.209 41 N C 1.998 177.445 175.510 -0.105 0.000 1.122 41 N CA 0.415 53.442 53.050 -0.039 0.000 0.845 41 N CB 0.427 38.902 38.487 -0.020 0.000 1.004 41 N HN 0.527 nan 8.380 nan 0.000 0.499 42 I N 0.535 121.029 120.570 -0.127 0.000 2.381 42 I HA -0.305 3.864 4.170 -0.001 0.000 0.255 42 I C 1.700 177.779 176.117 -0.062 0.000 1.140 42 I CA 0.902 62.122 61.300 -0.133 0.000 1.404 42 I CB 0.267 38.210 38.000 -0.096 0.000 1.075 42 I HN 0.022 nan 8.210 nan 0.000 0.433 43 L N 0.689 121.897 121.223 -0.025 0.000 2.017 43 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 43 L C 2.565 179.427 176.870 -0.013 0.000 1.073 43 L CA 2.018 56.854 54.840 -0.006 0.000 0.745 43 L CB -0.864 41.200 42.059 0.008 0.000 0.894 43 L HN 0.474 nan 8.230 nan 0.000 0.432 44 Q N -0.931 118.859 119.800 -0.017 0.000 2.319 44 Q HA 0.025 4.365 4.340 -0.001 0.000 0.202 44 Q C 1.655 177.645 176.000 -0.016 0.000 0.896 44 Q CA 0.943 56.742 55.803 -0.008 0.000 0.942 44 Q CB 0.138 28.884 28.738 0.013 0.000 1.083 44 Q HN 0.720 nan 8.270 nan 0.000 0.510 45 I N -3.847 116.693 120.570 -0.049 0.000 3.883 45 I HA 0.451 4.621 4.170 -0.001 0.000 0.305 45 I C 0.970 177.049 176.117 -0.063 0.000 1.247 45 I CA 0.433 61.701 61.300 -0.053 0.000 1.350 45 I CB 0.796 38.737 38.000 -0.098 0.000 1.194 45 I HN 0.143 nan 8.210 nan 0.000 0.441 46 G N 2.425 111.179 108.800 -0.077 0.000 2.499 46 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.232 46 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.232 46 G C 0.085 174.934 174.900 -0.085 0.000 1.251 46 G CA 0.263 45.323 45.100 -0.066 0.000 0.917 46 G HN 0.679 nan 8.290 nan 0.000 0.580 47 I N -0.500 120.021 120.570 -0.081 0.000 5.144 47 I HA 0.205 4.374 4.170 -0.001 0.000 0.368 47 I C 1.748 177.793 176.117 -0.120 0.000 1.191 47 I CA 1.056 62.300 61.300 -0.093 0.000 1.502 47 I CB -0.173 37.805 38.000 -0.038 0.000 1.842 47 I HN 0.732 nan 8.210 nan 0.000 0.617 48 K N 0.368 120.710 120.400 -0.096 0.000 2.051 48 K HA 0.046 4.365 4.320 -0.001 0.000 0.212 48 K C 0.212 176.734 176.600 -0.131 0.000 1.032 48 K CA 0.668 56.901 56.287 -0.089 0.000 0.982 48 K CB -0.524 31.946 32.500 -0.050 0.000 1.002 48 K HN 0.017 nan 8.250 nan 0.000 0.452 49 D N 0.670 121.010 120.400 -0.099 0.000 2.505 49 D HA 0.104 4.744 4.640 -0.001 0.000 0.242 49 D C 0.566 176.812 176.300 -0.090 0.000 1.136 49 D CA -0.526 53.415 54.000 -0.098 0.000 0.954 49 D CB 0.474 41.245 40.800 -0.048 0.000 1.002 49 D HN 0.470 nan 8.370 nan 0.000 0.512 50 I N 1.471 121.947 120.570 -0.158 0.000 2.361 50 I HA -0.175 3.995 4.170 -0.001 0.000 0.251 50 I C 1.812 177.952 176.117 0.037 0.000 1.133 50 I CA 1.295 62.553 61.300 -0.070 0.000 1.413 50 I CB 0.004 37.944 38.000 -0.101 0.000 1.073 50 I HN 0.246 nan 8.210 nan 0.000 0.424 51 S N 1.142 116.854 115.700 0.019 0.000 2.374 51 S HA -0.320 4.150 4.470 -0.001 0.000 0.227 51 S C 2.158 176.808 174.600 0.083 0.000 1.037 51 S CA 2.142 60.385 58.200 0.072 0.000 1.024 51 S CB -0.442 62.773 63.200 0.024 0.000 0.861 51 S HN 0.596 nan 8.310 nan 0.000 0.456 52 K N 1.050 121.477 120.400 0.044 0.000 2.097 52 K HA 0.093 4.412 4.320 -0.001 0.000 0.205 52 K C 2.239 178.874 176.600 0.058 0.000 1.050 52 K CA 1.747 58.064 56.287 0.049 0.000 0.938 52 K CB -0.692 31.823 32.500 0.026 0.000 0.718 52 K HN 0.360 nan 8.250 nan 0.000 0.442 53 S N 0.689 116.422 115.700 0.055 0.000 2.368 53 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 53 S C 1.733 176.390 174.600 0.096 0.000 1.030 53 S CA 1.376 59.611 58.200 0.057 0.000 0.999 53 S CB -0.331 62.900 63.200 0.050 0.000 0.844 53 S HN 0.260 nan 8.310 nan 0.000 0.459 54 L N 1.021 122.351 121.223 0.177 0.000 2.131 54 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 54 L C 2.576 179.549 176.870 0.172 0.000 1.092 54 L CA 1.111 56.141 54.840 0.317 0.000 0.759 54 L CB -1.201 41.074 42.059 0.361 0.000 0.903 54 L HN 0.303 nan 8.230 nan 0.000 0.435 55 T N -0.717 113.896 114.554 0.097 0.000 2.770 55 T HA -0.086 4.263 4.350 -0.001 0.000 0.263 55 T C 1.749 176.393 174.700 -0.094 0.000 1.039 55 T CA 1.172 63.266 62.100 -0.009 0.000 1.142 55 T CB -0.193 68.772 68.868 0.160 0.000 0.868 55 T HN 0.281 nan 8.240 nan 0.000 0.435 56 N N 1.458 120.136 118.700 -0.037 0.000 2.120 56 N HA 0.034 4.773 4.740 -0.001 0.000 0.188 56 N C 1.871 177.296 175.510 -0.141 0.000 1.024 56 N CA 0.856 53.868 53.050 -0.064 0.000 0.852 56 N CB -0.571 37.898 38.487 -0.030 0.000 1.003 56 N HN 0.322 nan 8.380 nan 0.000 0.424 57 L N 1.051 122.172 121.223 -0.169 0.000 2.191 57 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 57 L C 2.368 178.891 176.870 -0.578 0.000 1.103 57 L CA 1.040 55.686 54.840 -0.323 0.000 0.769 57 L CB -0.475 41.359 42.059 -0.376 0.000 0.908 57 L HN 0.241 nan 8.230 nan 0.000 0.438 58 S N -0.713 114.696 115.700 -0.484 0.000 2.423 58 S HA -0.179 4.291 4.470 -0.001 0.000 0.231 58 S C 1.969 176.454 174.600 -0.192 0.000 1.014 58 S CA 0.764 58.774 58.200 -0.317 0.000 0.965 58 S CB -0.141 62.796 63.200 -0.438 0.000 0.785 58 S HN 0.203 nan 8.310 nan 0.000 0.495 59 K N 1.012 121.296 120.400 -0.194 0.000 2.148 59 K HA 0.079 4.398 4.320 -0.001 0.000 0.204 59 K C 2.135 178.623 176.600 -0.186 0.000 1.050 59 K CA 1.214 57.423 56.287 -0.130 0.000 0.942 59 K CB -0.417 32.023 32.500 -0.101 0.000 0.724 59 K HN 0.489 nan 8.250 nan 0.000 0.446 60 V N -1.840 117.877 119.914 -0.329 0.000 3.125 60 V HA 0.045 4.164 4.120 -0.001 0.000 0.249 60 V C 0.822 176.536 176.094 -0.633 0.000 1.113 60 V CA 0.672 62.668 62.300 -0.507 0.000 1.106 60 V CB -0.165 31.255 31.823 -0.672 0.000 0.768 60 V HN 0.207 nan 8.190 nan 0.000 0.468 61 Y N 1.922 122.106 120.300 -0.194 0.000 2.467 61 Y HA 0.706 5.255 4.550 -0.001 0.000 0.250 61 Y C 1.403 177.308 175.900 0.008 0.000 1.155 61 Y CA 0.010 58.034 58.100 -0.127 0.000 1.249 61 Y CB 0.295 38.609 38.460 -0.244 0.000 1.146 61 Y HN 0.567 nan 8.280 nan 0.000 0.524 62 G N 1.244 110.110 108.800 0.110 0.000 2.660 62 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.247 62 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.247 62 G C -2.023 173.070 174.900 0.323 0.000 1.328 62 G CA -0.375 44.844 45.100 0.198 0.000 0.884 62 G HN 0.012 nan 8.290 nan 0.000 0.531 63 P HA 0.197 nan 4.420 nan 0.000 0.236 63 P C 0.348 177.866 177.300 0.364 0.000 1.177 63 P CA 1.018 64.341 63.100 0.373 0.000 0.773 63 P CB 0.332 32.203 31.700 0.284 0.000 0.878 64 V N 1.971 122.101 119.914 0.361 0.000 2.398 64 V HA 0.357 4.476 4.120 -0.001 0.000 0.282 64 V C -0.364 175.822 176.094 0.153 0.000 1.014 64 V CA -0.683 61.751 62.300 0.223 0.000 0.838 64 V CB 0.552 32.581 31.823 0.344 0.000 1.018 64 V HN -0.007 nan 8.190 nan 0.000 0.432 65 F N 1.053 120.997 119.950 -0.010 0.000 2.620 65 F HA 0.906 5.432 4.527 -0.001 0.000 0.320 65 F C -0.082 175.650 175.800 -0.114 0.000 1.069 65 F CA -0.967 56.982 58.000 -0.085 0.000 0.953 65 F CB 1.566 40.553 39.000 -0.020 0.000 1.322 65 F HN 0.135 nan 8.300 nan 0.000 0.479 66 T N 3.025 117.615 114.554 0.059 0.000 2.829 66 T HA 0.670 5.020 4.350 -0.001 0.000 0.282 66 T C -1.124 173.580 174.700 0.007 0.000 0.990 66 T CA -0.307 61.752 62.100 -0.068 0.000 1.028 66 T CB 1.316 70.111 68.868 -0.122 0.000 0.951 66 T HN 0.491 nan 8.240 nan 0.000 0.460 67 L N 2.719 123.905 121.223 -0.062 0.000 2.371 67 L HA 0.562 4.901 4.340 -0.001 0.000 0.262 67 L C -1.524 175.289 176.870 -0.095 0.000 1.006 67 L CA -0.801 54.069 54.840 0.049 0.000 0.818 67 L CB 1.809 44.007 42.059 0.232 0.000 1.354 67 L HN 0.632 nan 8.230 nan 0.000 0.415 68 Y N 2.460 122.807 120.300 0.079 0.000 2.328 68 Y HA 0.438 4.988 4.550 -0.001 0.000 0.333 68 Y C -0.678 175.230 175.900 0.013 0.000 0.958 68 Y CA -0.166 57.992 58.100 0.097 0.000 1.167 68 Y CB 1.207 39.687 38.460 0.034 0.000 1.151 68 Y HN 0.315 nan 8.280 nan 0.000 0.470 69 F N 3.254 123.303 119.950 0.166 0.000 2.329 69 F HA 0.461 4.987 4.527 -0.001 0.000 0.362 69 F C 1.097 176.953 175.800 0.093 0.000 1.113 69 F CA 0.154 58.236 58.000 0.137 0.000 1.212 69 F CB 0.315 39.479 39.000 0.273 0.000 1.509 69 F HN 0.845 nan 8.300 nan 0.000 0.546 70 G N 1.972 110.843 108.800 0.117 0.000 2.559 70 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.282 70 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.282 70 G C 0.640 175.666 174.900 0.211 0.000 1.177 70 G CA 0.154 45.324 45.100 0.116 0.000 0.960 70 G HN 0.428 nan 8.290 nan 0.000 0.540 71 L N 1.285 122.636 121.223 0.213 0.000 2.585 71 L HA 0.302 4.641 4.340 -0.001 0.000 0.226 71 L C 1.400 178.445 176.870 0.292 0.000 1.113 71 L CA 0.267 55.242 54.840 0.227 0.000 0.876 71 L CB 0.122 42.270 42.059 0.147 0.000 1.072 71 L HN 0.390 nan 8.230 nan 0.000 0.468 72 K N 3.245 123.785 120.400 0.234 0.000 2.349 72 K HA 0.179 4.498 4.320 -0.001 0.000 0.288 72 K C -2.344 174.264 176.600 0.014 0.000 1.058 72 K CA -1.627 54.718 56.287 0.097 0.000 0.953 72 K CB 0.944 33.444 32.500 -0.000 0.000 0.997 72 K HN -0.174 nan 8.250 nan 0.000 0.477 73 P HA 0.226 nan 4.420 nan 0.000 0.293 73 P C -0.877 176.223 177.300 -0.333 0.000 1.300 73 P CA -0.502 62.295 63.100 -0.505 0.000 0.792 73 P CB 1.012 32.471 31.700 -0.402 0.000 0.925 74 I N 3.748 124.141 120.570 -0.294 0.000 2.603 74 I HA 0.348 4.517 4.170 -0.001 0.000 0.300 74 I C 0.126 176.129 176.117 -0.190 0.000 1.017 74 I CA -1.221 59.966 61.300 -0.189 0.000 1.098 74 I CB 2.125 40.113 38.000 -0.021 0.000 1.279 74 I HN 0.079 nan 8.210 nan 0.000 0.437 75 V N 5.936 125.737 119.914 -0.189 0.000 2.384 75 V HA 0.422 4.541 4.120 -0.001 0.000 0.287 75 V C -0.006 175.938 176.094 -0.249 0.000 1.020 75 V CA -0.736 61.441 62.300 -0.205 0.000 0.850 75 V CB 2.059 33.791 31.823 -0.151 0.000 0.987 75 V HN 0.427 nan 8.190 nan 0.000 0.436 76 V N 6.664 126.309 119.914 -0.449 0.000 2.427 76 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 76 V C -0.085 175.752 176.094 -0.428 0.000 1.034 76 V CA -0.496 61.480 62.300 -0.539 0.000 0.893 76 V CB 1.687 32.885 31.823 -1.041 0.000 0.982 76 V HN 0.607 nan 8.190 nan 0.000 0.452 77 L N 4.406 125.504 121.223 -0.208 0.000 2.313 77 L HA 0.498 4.838 4.340 -0.001 0.000 0.283 77 L C 0.824 177.718 176.870 0.040 0.000 1.013 77 L CA -0.494 54.298 54.840 -0.079 0.000 0.816 77 L CB 1.395 43.355 42.059 -0.166 0.000 1.236 77 L HN 0.773 nan 8.230 nan 0.000 0.419 78 H N 2.579 121.678 119.070 0.048 0.000 2.332 78 H HA 0.168 4.723 4.556 -0.001 0.000 0.316 78 H C 0.911 176.316 175.328 0.128 0.000 1.069 78 H CA 0.682 56.802 56.048 0.120 0.000 1.484 78 H CB 1.030 30.939 29.762 0.246 0.000 1.496 78 H HN 0.710 nan 8.280 nan 0.000 0.623 79 G N -0.771 108.095 108.800 0.111 0.000 2.683 79 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.260 79 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.260 79 G C 0.492 175.421 174.900 0.048 0.000 1.238 79 G CA 0.141 45.282 45.100 0.068 0.000 0.934 79 G HN 0.551 nan 8.290 nan 0.000 0.534 80 Y N -0.408 119.898 120.300 0.011 0.000 2.200 80 Y HA -0.097 4.453 4.550 -0.001 0.000 0.290 80 Y C 2.690 178.542 175.900 -0.079 0.000 1.137 80 Y CA 2.363 60.410 58.100 -0.089 0.000 1.163 80 Y CB 0.121 38.428 38.460 -0.255 0.000 0.988 80 Y HN 0.453 nan 8.280 nan 0.000 0.518 81 E N 0.645 120.808 120.200 -0.063 0.000 2.085 81 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 81 E C 2.388 178.907 176.600 -0.136 0.000 0.994 81 E CA 1.324 57.655 56.400 -0.115 0.000 0.801 81 E CB -0.740 28.991 29.700 0.051 0.000 0.743 81 E HN 0.605 nan 8.360 nan 0.000 0.453 82 A N 0.778 123.581 122.820 -0.029 0.000 1.929 82 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 82 A C 2.595 180.160 177.584 -0.033 0.000 1.176 82 A CA 0.995 53.088 52.037 0.094 0.000 0.628 82 A CB -0.401 18.713 19.000 0.190 0.000 0.816 82 A HN 0.125 nan 8.150 nan 0.000 0.444 83 V N 0.867 120.671 119.914 -0.184 0.000 2.358 83 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 83 V C 2.614 178.492 176.094 -0.360 0.000 1.047 83 V CA 2.444 64.576 62.300 -0.279 0.000 1.035 83 V CB -0.596 31.091 31.823 -0.225 0.000 0.658 83 V HN 0.823 nan 8.190 nan 0.000 0.452 84 K N 1.155 121.260 120.400 -0.492 0.000 2.097 84 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 84 K C 1.989 178.426 176.600 -0.273 0.000 1.050 84 K CA 2.179 58.182 56.287 -0.473 0.000 0.938 84 K CB -0.477 31.531 32.500 -0.820 0.000 0.718 84 K HN 0.471 nan 8.250 nan 0.000 0.442 85 E N -0.241 119.843 120.200 -0.193 0.000 2.110 85 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 85 E C 1.694 178.286 176.600 -0.013 0.000 0.988 85 E CA 1.128 57.503 56.400 -0.042 0.000 0.804 85 E CB -0.131 29.580 29.700 0.018 0.000 0.745 85 E HN 0.500 nan 8.360 nan 0.000 0.458 86 A N 0.412 123.074 122.820 -0.263 0.000 1.850 86 A HA -0.063 4.256 4.320 -0.001 0.000 0.212 86 A C 1.948 179.123 177.584 -0.682 0.000 1.208 86 A CA 0.610 52.074 52.037 -0.955 0.000 0.609 86 A CB -0.491 17.388 19.000 -1.868 0.000 0.860 86 A HN 0.237 nan 8.150 nan 0.000 0.448 87 L N -0.454 120.462 121.223 -0.511 0.000 2.191 87 L HA -0.019 4.320 4.340 -0.001 0.000 0.212 87 L C 1.987 178.772 176.870 -0.142 0.000 1.103 87 L CA 1.415 56.073 54.840 -0.304 0.000 0.769 87 L CB -0.511 41.388 42.059 -0.268 0.000 0.908 87 L HN 0.425 nan 8.230 nan 0.000 0.438 88 I N -2.130 118.364 120.570 -0.127 0.000 3.345 88 I HA -0.019 4.150 4.170 -0.001 0.000 0.258 88 I C 1.722 177.831 176.117 -0.015 0.000 1.134 88 I CA 0.119 61.388 61.300 -0.051 0.000 1.457 88 I CB -0.054 37.915 38.000 -0.052 0.000 1.425 88 I HN -0.020 nan 8.210 nan 0.000 0.461 89 D N 1.124 121.511 120.400 -0.020 0.000 2.144 89 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 89 D C 1.168 177.506 176.300 0.063 0.000 0.984 89 D CA 1.407 55.419 54.000 0.020 0.000 0.834 89 D CB 0.115 40.926 40.800 0.017 0.000 0.955 89 D HN 0.086 nan 8.370 nan 0.000 0.465 90 L N 0.331 121.609 121.223 0.091 0.000 3.141 90 L HA 0.337 4.676 4.340 -0.001 0.000 0.267 90 L C 1.883 178.873 176.870 0.201 0.000 1.281 90 L CA -0.147 54.805 54.840 0.187 0.000 1.037 90 L CB 0.100 42.376 42.059 0.361 0.000 1.407 90 L HN -0.096 nan 8.230 nan 0.000 0.566 91 G N -0.262 108.599 108.800 0.101 0.000 2.624 91 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.221 91 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.221 91 G C 1.435 176.404 174.900 0.116 0.000 1.169 91 G CA 0.677 45.829 45.100 0.087 0.000 0.771 91 G HN 0.356 nan 8.290 nan 0.000 0.598 92 E N 0.536 120.800 120.200 0.107 0.000 2.077 92 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 92 E C 2.603 179.232 176.600 0.048 0.000 0.989 92 E CA 1.188 57.645 56.400 0.095 0.000 0.800 92 E CB -0.184 29.562 29.700 0.078 0.000 0.746 92 E HN 0.511 nan 8.360 nan 0.000 0.452 93 E N -0.724 119.500 120.200 0.039 0.000 2.204 93 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 93 E C 0.987 177.414 176.600 -0.288 0.000 0.990 93 E CA 0.711 57.048 56.400 -0.105 0.000 0.821 93 E CB -0.143 29.496 29.700 -0.101 0.000 0.750 93 E HN 0.192 nan 8.360 nan 0.000 0.477 94 F N -0.377 119.487 119.950 -0.144 0.000 2.684 94 F HA 0.151 4.677 4.527 -0.001 0.000 0.298 94 F C 1.372 177.031 175.800 -0.234 0.000 1.120 94 F CA -0.193 57.665 58.000 -0.237 0.000 1.332 94 F CB 0.470 39.264 39.000 -0.344 0.000 0.986 94 F HN -0.055 nan 8.300 nan 0.000 0.524 95 S N -1.325 114.358 115.700 -0.028 0.000 2.593 95 S HA 0.202 4.671 4.470 -0.001 0.000 0.217 95 S C 1.232 175.651 174.600 -0.301 0.000 0.966 95 S CA -0.036 58.115 58.200 -0.082 0.000 0.914 95 S CB -0.343 62.880 63.200 0.038 0.000 0.776 95 S HN 0.182 nan 8.310 nan 0.000 0.523 96 G N 1.396 110.064 108.800 -0.220 0.000 2.527 96 G HA2 0.469 4.429 3.960 -0.001 0.000 0.248 96 G HA3 0.469 4.429 3.960 -0.001 0.000 0.248 96 G C -0.490 174.238 174.900 -0.286 0.000 1.231 96 G CA -0.833 44.085 45.100 -0.303 0.000 0.838 96 G HN 0.411 nan 8.290 nan 0.000 0.570 97 R N 0.624 120.891 120.500 -0.388 0.000 2.255 97 R HA 0.544 4.883 4.340 -0.001 0.000 0.326 97 R C 0.465 176.584 176.300 -0.302 0.000 0.986 97 R CA -0.157 55.711 56.100 -0.387 0.000 0.847 97 R CB 0.794 30.838 30.300 -0.426 0.000 1.111 97 R HN 0.606 nan 8.270 nan 0.000 0.452 98 G N 4.356 112.981 108.800 -0.291 0.000 2.400 98 G HA2 0.539 4.498 3.960 -0.001 0.000 0.301 98 G HA3 0.539 4.498 3.960 -0.001 0.000 0.301 98 G C -0.583 174.168 174.900 -0.249 0.000 1.154 98 G CA -0.666 44.269 45.100 -0.275 0.000 0.852 98 G HN 0.610 nan 8.290 nan 0.000 0.511 99 I N 0.987 121.417 120.570 -0.234 0.000 2.447 99 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 99 I C -0.815 175.199 176.117 -0.173 0.000 1.023 99 I CA -0.581 60.646 61.300 -0.122 0.000 1.083 99 I CB 1.949 39.949 38.000 0.000 0.000 1.245 99 I HN 0.245 nan 8.210 nan 0.000 0.434 100 F N 6.615 126.467 119.950 -0.164 0.000 2.380 100 F HA 0.280 4.806 4.527 -0.001 0.000 0.325 100 F C -1.198 174.560 175.800 -0.070 0.000 1.136 100 F CA -1.171 56.737 58.000 -0.152 0.000 1.171 100 F CB 0.449 39.321 39.000 -0.213 0.000 1.230 100 F HN 0.325 nan 8.300 nan 0.000 0.554 101 P HA -0.271 nan 4.420 nan 0.000 0.217 101 P C 2.026 179.347 177.300 0.035 0.000 1.162 101 P CA 1.465 64.611 63.100 0.076 0.000 0.901 101 P CB 0.104 31.875 31.700 0.119 0.000 0.793 102 L N -0.658 120.601 121.223 0.059 0.000 2.012 102 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 102 L C 2.067 178.936 176.870 -0.001 0.000 1.073 102 L CA 2.645 57.466 54.840 -0.031 0.000 0.748 102 L CB -1.572 40.486 42.059 -0.002 0.000 0.891 102 L HN -0.040 nan 8.230 nan 0.000 0.431 103 A N -0.350 122.520 122.820 0.084 0.000 1.933 103 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 103 A C 2.171 179.851 177.584 0.160 0.000 1.175 103 A CA 1.726 53.867 52.037 0.172 0.000 0.628 103 A CB -0.553 18.585 19.000 0.230 0.000 0.814 103 A HN 0.623 nan 8.150 nan 0.000 0.444 104 E N -0.527 119.734 120.200 0.102 0.000 2.058 104 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 104 E C 2.240 178.834 176.600 -0.010 0.000 0.997 104 E CA 1.212 57.655 56.400 0.071 0.000 0.801 104 E CB -0.029 29.694 29.700 0.038 0.000 0.746 104 E HN 0.364 nan 8.360 nan 0.000 0.450 105 R N -0.332 120.118 120.500 -0.083 0.000 2.115 105 R HA 0.038 4.377 4.340 -0.001 0.000 0.226 105 R C 1.829 178.076 176.300 -0.088 0.000 1.100 105 R CA 1.014 57.009 56.100 -0.174 0.000 0.980 105 R CB -0.304 29.725 30.300 -0.452 0.000 0.875 105 R HN 0.188 nan 8.270 nan 0.000 0.445 106 A N 0.626 123.419 122.820 -0.045 0.000 2.278 106 A HA 0.035 4.354 4.320 -0.001 0.000 0.212 106 A C 0.140 177.679 177.584 -0.076 0.000 1.213 106 A CA -0.007 52.035 52.037 0.008 0.000 0.840 106 A CB -0.297 18.722 19.000 0.032 0.000 0.866 106 A HN 0.141 nan 8.150 nan 0.000 0.489 107 N N 0.281 118.899 118.700 -0.138 0.000 2.491 107 N HA 0.383 5.122 4.740 -0.001 0.000 0.274 107 N C -1.024 174.286 175.510 -0.334 0.000 1.023 107 N CA -0.314 52.547 53.050 -0.315 0.000 0.902 107 N CB 0.750 38.939 38.487 -0.497 0.000 1.267 107 N HN 0.167 nan 8.380 nan 0.000 0.503 108 R N 2.599 122.900 120.500 -0.332 0.000 2.312 108 R HA 0.653 4.992 4.340 -0.001 0.000 0.310 108 R C -0.555 175.500 176.300 -0.409 0.000 1.064 108 R CA -0.856 55.047 56.100 -0.327 0.000 0.983 108 R CB 1.103 31.291 30.300 -0.187 0.000 1.139 108 R HN 0.731 nan 8.270 nan 0.000 0.536 109 G N 2.164 110.562 108.800 -0.670 0.000 2.528 109 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.681 109 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.681 109 G C -1.455 172.980 174.900 -0.774 0.000 1.340 109 G CA -1.089 43.649 45.100 -0.603 0.000 0.855 109 G HN 0.242 nan 8.290 nan 0.000 0.649 110 F N 1.335 121.265 119.950 -0.032 0.000 2.493 110 F HA 0.743 5.269 4.527 -0.001 0.000 0.329 110 F C 1.106 176.940 175.800 0.056 0.000 1.126 110 F CA 0.181 58.193 58.000 0.019 0.000 0.937 110 F CB 2.077 41.106 39.000 0.048 0.000 1.146 110 F HN 0.815 nan 8.300 nan 0.000 0.442 111 G N 2.072 111.061 108.800 0.316 0.000 2.495 111 G HA2 0.193 4.153 3.960 -0.001 0.000 0.219 111 G HA3 0.193 4.153 3.960 -0.001 0.000 0.219 111 G C 0.548 175.626 174.900 0.295 0.000 1.875 111 G CA 0.477 45.727 45.100 0.250 0.000 0.757 111 G HN 0.604 nan 8.290 nan 0.000 0.682 112 I N -1.065 119.705 120.570 0.333 0.000 4.399 112 I HA 0.183 4.352 4.170 -0.001 0.000 0.301 112 I C 2.190 178.536 176.117 0.382 0.000 1.198 112 I CA 0.286 61.810 61.300 0.374 0.000 1.315 112 I CB 0.536 38.720 38.000 0.307 0.000 1.452 112 I HN 0.039 nan 8.210 nan 0.000 0.457 113 V N 1.436 121.546 119.914 0.327 0.000 2.358 113 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 113 V C 1.786 177.900 176.094 0.033 0.000 1.047 113 V CA 2.019 64.417 62.300 0.164 0.000 1.035 113 V CB -0.666 31.241 31.823 0.141 0.000 0.658 113 V HN 0.367 nan 8.190 nan 0.000 0.452 114 F N -0.391 119.625 119.950 0.109 0.000 2.695 114 F HA 0.293 4.819 4.527 -0.001 0.000 0.303 114 F C 1.401 177.172 175.800 -0.048 0.000 1.091 114 F CA -0.401 57.654 58.000 0.092 0.000 1.300 114 F CB -0.471 38.706 39.000 0.295 0.000 1.071 114 F HN -0.053 nan 8.300 nan 0.000 0.578 115 S N 0.495 116.294 115.700 0.164 0.000 2.624 115 S HA 0.291 4.760 4.470 -0.001 0.000 0.263 115 S C 0.130 174.634 174.600 -0.161 0.000 1.287 115 S CA -0.380 57.798 58.200 -0.036 0.000 0.990 115 S CB 0.749 64.079 63.200 0.216 0.000 0.950 115 S HN 0.186 nan 8.310 nan 0.000 0.561 116 N N -1.060 117.556 118.700 -0.139 0.000 2.853 116 N HA 0.549 5.289 4.740 -0.001 0.000 0.258 116 N C 0.292 175.835 175.510 0.055 0.000 1.444 116 N CA 0.280 53.253 53.050 -0.128 0.000 0.837 116 N CB 1.617 39.966 38.487 -0.229 0.000 1.489 116 N HN 0.807 nan 8.380 nan 0.000 0.529 117 G N 1.281 110.134 108.800 0.089 0.000 2.574 117 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.282 117 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.282 117 G C 0.801 175.810 174.900 0.182 0.000 1.257 117 G CA 0.903 46.073 45.100 0.118 0.000 0.956 117 G HN 0.710 nan 8.290 nan 0.000 0.560 118 K N 0.469 120.927 120.400 0.097 0.000 2.147 118 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 118 K C 2.509 179.141 176.600 0.054 0.000 1.049 118 K CA 1.984 58.312 56.287 0.069 0.000 0.936 118 K CB -0.265 32.260 32.500 0.042 0.000 0.722 118 K HN 0.490 nan 8.250 nan 0.000 0.446 119 K N -0.267 120.169 120.400 0.061 0.000 2.057 119 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 119 K C 1.957 178.602 176.600 0.075 0.000 1.049 119 K CA 1.687 57.994 56.287 0.033 0.000 0.931 119 K CB -0.323 32.207 32.500 0.050 0.000 0.714 119 K HN 0.317 nan 8.250 nan 0.000 0.440 120 W N 1.968 123.256 121.300 -0.020 0.000 2.380 120 W HA -0.132 4.527 4.660 -0.001 0.000 0.317 120 W C 1.680 178.223 176.519 0.039 0.000 1.196 120 W CA 1.450 58.802 57.345 0.012 0.000 1.307 120 W CB -0.245 29.212 29.460 -0.005 0.000 1.157 120 W HN -0.113 nan 8.180 nan 0.000 0.483 121 K N 0.244 120.491 120.400 -0.255 0.000 2.089 121 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 121 K C 1.829 178.261 176.600 -0.281 0.000 1.048 121 K CA 2.339 58.342 56.287 -0.473 0.000 0.926 121 K CB -0.376 32.037 32.500 -0.146 0.000 0.714 121 K HN 0.443 nan 8.250 nan 0.000 0.448 122 E N 0.146 120.281 120.200 -0.108 0.000 2.076 122 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 122 E C 2.154 178.823 176.600 0.114 0.000 0.979 122 E CA 0.628 57.048 56.400 0.034 0.000 0.807 122 E CB -0.004 29.749 29.700 0.089 0.000 0.761 122 E HN 0.263 nan 8.360 nan 0.000 0.454 123 I N 0.963 121.507 120.570 -0.043 0.000 2.394 123 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 123 I C 2.728 178.967 176.117 0.203 0.000 1.136 123 I CA 0.754 62.104 61.300 0.084 0.000 1.425 123 I CB -0.192 37.823 38.000 0.026 0.000 1.079 123 I HN 0.026 nan 8.210 nan 0.000 0.425 124 R N 1.180 121.654 120.500 -0.044 0.000 2.075 124 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 124 R C 2.489 178.776 176.300 -0.021 0.000 1.126 124 R CA 1.297 57.344 56.100 -0.089 0.000 0.963 124 R CB -0.150 29.866 30.300 -0.473 0.000 0.858 124 R HN 0.210 nan 8.270 nan 0.000 0.435 125 R N -0.478 119.991 120.500 -0.052 0.000 2.081 125 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 125 R C 2.163 178.518 176.300 0.091 0.000 1.131 125 R CA 1.853 57.952 56.100 -0.001 0.000 0.960 125 R CB -0.351 29.944 30.300 -0.007 0.000 0.856 125 R HN 0.263 nan 8.270 nan 0.000 0.436 126 F N 0.715 120.720 119.950 0.091 0.000 2.146 126 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 126 F C 2.169 178.048 175.800 0.132 0.000 1.096 126 F CA 1.587 59.645 58.000 0.097 0.000 1.275 126 F CB -0.191 38.933 39.000 0.205 0.000 1.008 126 F HN -0.080 nan 8.300 nan 0.000 0.480 127 S N 1.229 117.033 115.700 0.173 0.000 2.368 127 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 127 S C 2.081 176.713 174.600 0.053 0.000 1.030 127 S CA 1.557 59.897 58.200 0.234 0.000 0.999 127 S CB -0.607 62.833 63.200 0.400 0.000 0.844 127 S HN 0.397 nan 8.310 nan 0.000 0.459 128 L N 0.455 121.685 121.223 0.011 0.000 2.046 128 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 128 L C 2.575 179.404 176.870 -0.069 0.000 1.077 128 L CA 0.841 55.667 54.840 -0.024 0.000 0.747 128 L CB -0.379 41.666 42.059 -0.023 0.000 0.896 128 L HN 0.311 nan 8.230 nan 0.000 0.432 129 M N -0.427 119.100 119.600 -0.121 0.000 2.117 129 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 129 M C 2.526 178.718 176.300 -0.180 0.000 1.065 129 M CA 2.331 57.543 55.300 -0.147 0.000 1.114 129 M CB -1.189 31.311 32.600 -0.166 0.000 1.361 129 M HN 0.385 nan 8.290 nan 0.000 0.408 130 T N -2.272 112.105 114.554 -0.296 0.000 3.067 130 T HA 0.055 4.404 4.350 -0.001 0.000 0.261 130 T C 1.688 176.358 174.700 -0.049 0.000 1.110 130 T CA 0.410 62.373 62.100 -0.229 0.000 1.113 130 T CB -0.176 68.428 68.868 -0.439 0.000 0.917 130 T HN 0.368 nan 8.240 nan 0.000 0.499 131 L N 0.201 121.409 121.223 -0.025 0.000 2.591 131 L HA 0.312 4.652 4.340 -0.001 0.000 0.228 131 L C 1.332 178.175 176.870 -0.046 0.000 1.133 131 L CA -0.268 54.566 54.840 -0.010 0.000 0.880 131 L CB -0.099 41.955 42.059 -0.008 0.000 1.033 131 L HN 0.107 nan 8.230 nan 0.000 0.450 132 R N 0.394 120.866 120.500 -0.048 0.000 2.694 132 R HA -0.055 4.284 4.340 -0.001 0.000 0.268 132 R C 1.255 177.519 176.300 -0.060 0.000 1.061 132 R CA -0.025 56.048 56.100 -0.044 0.000 1.133 132 R CB 0.259 30.547 30.300 -0.020 0.000 1.020 132 R HN 0.168 nan 8.270 nan 0.000 0.475 133 N N 1.063 119.704 118.700 -0.097 0.000 2.069 133 N HA -0.221 4.518 4.740 -0.001 0.000 0.196 133 N C -0.138 175.157 175.510 -0.358 0.000 1.024 133 N CA 1.543 54.447 53.050 -0.242 0.000 0.869 133 N CB 0.060 38.372 38.487 -0.292 0.000 1.035 133 N HN 0.334 nan 8.380 nan 0.000 0.434 134 F N -0.728 119.205 119.950 -0.028 0.000 2.798 134 F HA 0.365 4.891 4.527 -0.001 0.000 0.333 134 F C 1.223 177.005 175.800 -0.030 0.000 1.324 134 F CA -0.580 57.406 58.000 -0.024 0.000 1.183 134 F CB 0.934 39.920 39.000 -0.023 0.000 1.132 134 F HN -0.055 nan 8.300 nan 0.000 0.521 135 G N 0.565 109.412 108.800 0.078 0.000 2.838 135 G HA2 0.098 4.057 3.960 -0.001 0.000 0.210 135 G HA3 0.098 4.057 3.960 -0.001 0.000 0.210 135 G C 0.724 175.631 174.900 0.011 0.000 1.153 135 G CA 0.011 45.125 45.100 0.024 0.000 0.778 135 G HN 0.332 nan 8.290 nan 0.000 0.539 136 M N -1.279 118.348 119.600 0.045 0.000 2.151 136 M HA 0.565 5.045 4.480 -0.001 0.000 0.229 136 M C 0.058 176.397 176.300 0.066 0.000 1.029 136 M CA -0.133 55.195 55.300 0.046 0.000 0.765 136 M CB 0.897 33.531 32.600 0.056 0.000 1.969 136 M HN 0.464 nan 8.290 nan 0.000 0.352 137 G N 2.244 111.084 108.800 0.068 0.000 2.582 137 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.222 137 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.222 137 G C -0.093 174.876 174.900 0.114 0.000 1.311 137 G CA -0.269 44.870 45.100 0.065 0.000 0.915 137 G HN 0.645 nan 8.290 nan 0.000 0.528 138 K N -0.054 120.398 120.400 0.087 0.000 2.217 138 K HA -0.003 4.316 4.320 -0.001 0.000 0.202 138 K C 1.552 178.267 176.600 0.192 0.000 1.051 138 K CA 0.728 57.085 56.287 0.116 0.000 0.952 138 K CB 0.198 32.729 32.500 0.052 0.000 0.736 138 K HN 0.431 nan 8.250 nan 0.000 0.453 139 R N 2.010 122.584 120.500 0.123 0.000 2.410 139 R HA 0.050 4.389 4.340 -0.001 0.000 0.288 139 R C -0.270 176.038 176.300 0.013 0.000 1.051 139 R CA -0.106 56.043 56.100 0.082 0.000 1.021 139 R CB 0.937 31.259 30.300 0.038 0.000 1.032 139 R HN 0.041 nan 8.270 nan 0.000 0.481 140 S N 4.059 119.676 115.700 -0.138 0.000 2.616 140 S HA 0.221 4.691 4.470 -0.001 0.000 0.277 140 S C 1.504 175.944 174.600 -0.268 0.000 1.234 140 S CA -0.969 56.950 58.200 -0.468 0.000 1.028 140 S CB 1.029 63.670 63.200 -0.931 0.000 0.988 140 S HN 0.520 nan 8.310 nan 0.000 0.522 141 I N 1.369 121.776 120.570 -0.272 0.000 2.208 141 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 141 I C 2.658 178.685 176.117 -0.151 0.000 1.097 141 I CA 1.867 63.068 61.300 -0.164 0.000 1.363 141 I CB -1.484 36.424 38.000 -0.153 0.000 1.051 141 I HN 0.991 nan 8.210 nan 0.000 0.413 142 E N 1.096 121.176 120.200 -0.201 0.000 2.070 142 E HA -0.317 4.032 4.350 -0.001 0.000 0.197 142 E C 1.823 178.370 176.600 -0.088 0.000 1.004 142 E CA 2.124 58.439 56.400 -0.142 0.000 0.805 142 E CB -0.111 29.497 29.700 -0.154 0.000 0.744 142 E HN 0.456 nan 8.360 nan 0.000 0.451 143 D N -0.746 119.595 120.400 -0.098 0.000 2.178 143 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 143 D C 2.064 178.355 176.300 -0.014 0.000 0.980 143 D CA 1.082 55.058 54.000 -0.040 0.000 0.842 143 D CB 0.153 40.934 40.800 -0.031 0.000 0.948 143 D HN 0.124 nan 8.370 nan 0.000 0.472 144 R N -0.396 120.088 120.500 -0.026 0.000 2.075 144 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 144 R C 2.341 178.663 176.300 0.037 0.000 1.126 144 R CA 1.027 57.129 56.100 0.002 0.000 0.963 144 R CB -0.339 29.956 30.300 -0.008 0.000 0.858 144 R HN 0.148 nan 8.270 nan 0.000 0.435 145 V N 1.537 121.461 119.914 0.016 0.000 2.427 145 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 145 V C 2.231 178.397 176.094 0.120 0.000 1.051 145 V CA 1.679 64.007 62.300 0.047 0.000 1.048 145 V CB -0.509 31.255 31.823 -0.100 0.000 0.666 145 V HN 0.366 nan 8.190 nan 0.000 0.456 146 Q N -0.251 119.588 119.800 0.066 0.000 2.119 146 Q HA -0.231 4.108 4.340 -0.001 0.000 0.201 146 Q C 2.320 178.378 176.000 0.097 0.000 0.972 146 Q CA 1.593 57.446 55.803 0.084 0.000 0.847 146 Q CB -0.139 28.627 28.738 0.046 0.000 0.903 146 Q HN 0.731 nan 8.270 nan 0.000 0.433 147 E N 0.984 121.227 120.200 0.071 0.000 2.077 147 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 147 E C 1.750 178.388 176.600 0.062 0.000 0.989 147 E CA 0.984 57.413 56.400 0.048 0.000 0.800 147 E CB 0.193 29.905 29.700 0.020 0.000 0.746 147 E HN 0.146 nan 8.360 nan 0.000 0.452 148 E N 0.334 120.609 120.200 0.126 0.000 2.110 148 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 148 E C 1.711 178.402 176.600 0.151 0.000 0.988 148 E CA 1.313 57.805 56.400 0.154 0.000 0.804 148 E CB -0.293 29.584 29.700 0.295 0.000 0.745 148 E HN 0.358 nan 8.360 nan 0.000 0.458 149 A N 0.508 123.514 122.820 0.310 0.000 1.908 149 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 149 A C 2.224 179.877 177.584 0.115 0.000 1.181 149 A CA 1.745 53.947 52.037 0.275 0.000 0.627 149 A CB -0.481 18.733 19.000 0.358 0.000 0.818 149 A HN 0.168 nan 8.150 nan 0.000 0.445 150 R N -1.106 119.447 120.500 0.089 0.000 2.081 150 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 150 R C 2.229 178.550 176.300 0.035 0.000 1.131 150 R CA 1.656 57.786 56.100 0.050 0.000 0.960 150 R CB -0.595 29.725 30.300 0.033 0.000 0.856 150 R HN 0.646 nan 8.270 nan 0.000 0.436 151 C N 0.334 119.644 119.300 0.016 0.000 2.440 151 C HA -0.019 4.441 4.460 -0.001 0.000 0.278 151 C C 2.547 177.595 174.990 0.096 0.000 1.295 151 C CA 0.172 59.188 59.018 -0.004 0.000 1.738 151 C CB -0.855 26.800 27.740 -0.142 0.000 1.987 151 C HN 0.509 nan 8.230 nan 0.000 0.492 152 L N 0.743 122.004 121.223 0.065 0.000 2.017 152 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 152 L C 2.552 179.421 176.870 -0.002 0.000 1.073 152 L CA 1.694 56.524 54.840 -0.017 0.000 0.745 152 L CB -0.380 41.543 42.059 -0.227 0.000 0.894 152 L HN 0.205 nan 8.230 nan 0.000 0.432 153 V N -0.030 119.924 119.914 0.067 0.000 2.343 153 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 153 V C 2.470 178.676 176.094 0.186 0.000 1.051 153 V CA 1.967 64.379 62.300 0.187 0.000 1.036 153 V CB -0.547 31.350 31.823 0.124 0.000 0.654 153 V HN 0.498 nan 8.190 nan 0.000 0.451 154 E N 0.506 120.769 120.200 0.105 0.000 2.085 154 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 154 E C 2.161 178.812 176.600 0.086 0.000 0.994 154 E CA 1.577 58.031 56.400 0.091 0.000 0.801 154 E CB -0.263 29.469 29.700 0.054 0.000 0.743 154 E HN 0.521 nan 8.360 nan 0.000 0.453 155 E N 0.104 120.350 120.200 0.077 0.000 2.077 155 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 155 E C 2.282 178.839 176.600 -0.071 0.000 0.989 155 E CA 0.925 57.350 56.400 0.042 0.000 0.800 155 E CB -0.286 29.452 29.700 0.063 0.000 0.746 155 E HN 0.381 nan 8.360 nan 0.000 0.452 156 L N 0.168 121.283 121.223 -0.180 0.000 2.201 156 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 156 L C 2.671 179.383 176.870 -0.264 0.000 1.105 156 L CA 0.750 55.306 54.840 -0.475 0.000 0.775 156 L CB -0.246 41.245 42.059 -0.947 0.000 0.913 156 L HN 0.007 nan 8.230 nan 0.000 0.440 157 R N 0.301 120.839 120.500 0.064 0.000 2.115 157 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 157 R C 2.169 178.521 176.300 0.086 0.000 1.111 157 R CA 0.961 57.177 56.100 0.193 0.000 0.976 157 R CB 0.073 30.512 30.300 0.232 0.000 0.870 157 R HN 0.279 nan 8.270 nan 0.000 0.445 158 K N -0.379 120.047 120.400 0.044 0.000 2.280 158 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 158 K C 1.861 178.474 176.600 0.023 0.000 1.047 158 K CA 1.671 57.980 56.287 0.037 0.000 0.942 158 K CB -0.064 32.460 32.500 0.040 0.000 0.739 158 K HN 0.345 nan 8.250 nan 0.000 0.457 159 T N -0.657 113.892 114.554 -0.008 0.000 3.007 159 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 159 T C 0.534 175.254 174.700 0.034 0.000 1.107 159 T CA 0.400 62.502 62.100 0.002 0.000 1.118 159 T CB -0.235 68.623 68.868 -0.018 0.000 0.889 159 T HN 0.158 nan 8.240 nan 0.000 0.506 160 K N 0.889 121.319 120.400 0.049 0.000 3.096 160 K HA -0.209 4.110 4.320 -0.001 0.000 0.266 160 K C 0.819 177.461 176.600 0.071 0.000 1.043 160 K CA 0.526 56.853 56.287 0.067 0.000 0.758 160 K CB -2.805 29.726 32.500 0.052 0.000 1.260 160 K HN 1.268 nan 8.250 nan 0.000 0.481 161 A N -1.110 121.762 122.820 0.086 0.000 2.816 161 A HA -0.287 4.032 4.320 -0.001 0.000 0.270 161 A C 0.579 178.192 177.584 0.049 0.000 1.413 161 A CA 1.665 53.749 52.037 0.079 0.000 0.866 161 A CB -2.102 16.948 19.000 0.085 0.000 1.032 161 A HN 1.269 nan 8.150 nan 0.000 0.642 162 S N -1.317 114.412 115.700 0.048 0.000 2.565 162 S HA 0.727 5.197 4.470 -0.001 0.000 0.290 162 S C -2.231 172.386 174.600 0.028 0.000 1.150 162 S CA -1.656 56.563 58.200 0.032 0.000 1.058 162 S CB 1.366 64.584 63.200 0.030 0.000 1.032 162 S HN 0.184 nan 8.310 nan 0.000 0.510 163 P HA 0.058 nan 4.420 nan 0.000 0.263 163 P C -0.624 176.683 177.300 0.012 0.000 1.162 163 P CA 0.098 63.199 63.100 0.001 0.000 0.758 163 P CB 0.073 31.778 31.700 0.009 0.000 0.773 164 C N 3.583 122.878 119.300 -0.008 0.000 2.811 164 C HA 0.377 4.837 4.460 -0.001 0.000 0.352 164 C C -1.160 173.780 174.990 -0.082 0.000 1.098 164 C CA -0.663 58.361 59.018 0.011 0.000 1.295 164 C CB 1.180 28.995 27.740 0.124 0.000 1.758 164 C HN 0.561 nan 8.230 nan 0.000 0.488 165 D N 6.386 126.735 120.400 -0.084 0.000 2.411 165 D HA 0.341 4.980 4.640 -0.001 0.000 0.225 165 D C -0.953 175.274 176.300 -0.123 0.000 1.156 165 D CA -1.895 51.980 54.000 -0.208 0.000 0.874 165 D CB 1.404 42.188 40.800 -0.027 0.000 1.034 165 D HN 0.565 nan 8.370 nan 0.000 0.502 166 P HA -0.060 nan 4.420 nan 0.000 0.242 166 P C 1.009 178.269 177.300 -0.068 0.000 1.197 166 P CA 0.292 63.361 63.100 -0.051 0.000 0.765 166 P CB 0.273 32.014 31.700 0.069 0.000 0.936 167 T N -0.000 114.504 114.554 -0.082 0.000 2.653 167 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 167 T C 1.389 176.095 174.700 0.010 0.000 1.035 167 T CA 1.454 63.538 62.100 -0.027 0.000 1.154 167 T CB -0.957 67.915 68.868 0.006 0.000 0.862 167 T HN 0.130 nan 8.240 nan 0.000 0.441 168 F N 1.045 120.939 119.950 -0.093 0.000 2.060 168 F HA -0.017 4.509 4.527 -0.001 0.000 0.295 168 F C 2.135 177.846 175.800 -0.149 0.000 1.120 168 F CA 1.097 59.034 58.000 -0.106 0.000 1.205 168 F CB -0.300 38.643 39.000 -0.096 0.000 0.986 168 F HN 0.020 nan 8.300 nan 0.000 0.470 169 I N 0.120 120.481 120.570 -0.349 0.000 2.118 169 I HA -0.350 3.820 4.170 -0.001 0.000 0.241 169 I C 2.125 177.954 176.117 -0.479 0.000 1.070 169 I CA 1.064 62.062 61.300 -0.503 0.000 1.327 169 I CB -0.549 37.259 38.000 -0.321 0.000 1.034 169 I HN 0.189 nan 8.210 nan 0.000 0.405 170 L N 0.566 121.614 121.223 -0.292 0.000 2.265 170 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 170 L C 2.408 179.167 176.870 -0.185 0.000 1.117 170 L CA 1.864 56.582 54.840 -0.203 0.000 0.782 170 L CB -1.585 40.431 42.059 -0.072 0.000 0.914 170 L HN 0.266 nan 8.230 nan 0.000 0.441 171 G N -2.244 106.411 108.800 -0.241 0.000 2.430 171 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 171 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 171 G C 1.589 176.364 174.900 -0.209 0.000 1.146 171 G CA 0.742 45.729 45.100 -0.188 0.000 0.793 171 G HN 0.455 nan 8.290 nan 0.000 0.537 172 C N 0.970 120.032 119.300 -0.397 0.000 2.457 172 C HA 0.274 4.733 4.460 -0.001 0.000 0.278 172 C C 3.467 178.509 174.990 0.086 0.000 1.309 172 C CA 0.522 59.436 59.018 -0.174 0.000 1.735 172 C CB -0.822 26.548 27.740 -0.616 0.000 1.992 172 C HN 0.546 nan 8.230 nan 0.000 0.493 173 A N 2.013 124.749 122.820 -0.140 0.000 1.865 173 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 173 A C 0.175 177.856 177.584 0.160 0.000 1.191 173 A CA 2.063 54.061 52.037 -0.065 0.000 0.623 173 A CB -1.878 16.796 19.000 -0.545 0.000 0.826 173 A HN 0.445 nan 8.150 nan 0.000 0.444 174 P HA -0.081 nan 4.420 nan 0.000 0.217 174 P C 1.824 179.261 177.300 0.228 0.000 1.151 174 P CA 1.120 64.378 63.100 0.264 0.000 0.828 174 P CB -0.201 31.624 31.700 0.209 0.000 0.788 175 C N -0.672 118.782 119.300 0.257 0.000 2.446 175 C HA -0.037 4.422 4.460 -0.001 0.000 0.277 175 C C 2.534 177.828 174.990 0.507 0.000 1.275 175 C CA 1.068 60.306 59.018 0.367 0.000 1.727 175 C CB -2.066 25.862 27.740 0.313 0.000 2.010 175 C HN 0.163 nan 8.230 nan 0.000 0.486 176 N N 0.506 119.524 118.700 0.530 0.000 2.223 176 N HA -0.084 4.655 4.740 -0.001 0.000 0.185 176 N C 1.675 177.322 175.510 0.229 0.000 1.016 176 N CA 1.414 54.710 53.050 0.410 0.000 0.863 176 N CB -0.273 38.367 38.487 0.256 0.000 0.983 176 N HN 0.448 nan 8.380 nan 0.000 0.429 177 V N 0.782 120.818 119.914 0.205 0.000 2.295 177 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 177 V C 2.128 178.223 176.094 0.003 0.000 1.049 177 V CA 1.235 63.605 62.300 0.117 0.000 1.024 177 V CB -0.330 31.581 31.823 0.148 0.000 0.648 177 V HN 0.171 nan 8.190 nan 0.000 0.447 178 I N -0.733 119.806 120.570 -0.052 0.000 2.315 178 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 178 I C 2.528 178.409 176.117 -0.393 0.000 1.117 178 I CA 1.363 62.466 61.300 -0.329 0.000 1.404 178 I CB -0.645 37.001 38.000 -0.591 0.000 1.071 178 I HN 0.299 nan 8.210 nan 0.000 0.419 179 C N -0.734 118.544 119.300 -0.035 0.000 2.413 179 C HA -0.186 4.274 4.460 -0.001 0.000 0.276 179 C C 3.268 178.181 174.990 -0.129 0.000 1.236 179 C CA 1.566 60.620 59.018 0.060 0.000 1.735 179 C CB -1.059 27.043 27.740 0.603 0.000 2.031 179 C HN 0.576 nan 8.230 nan 0.000 0.474 180 S N -0.061 115.614 115.700 -0.042 0.000 2.423 180 S HA -0.021 4.448 4.470 -0.001 0.000 0.231 180 S C 1.578 176.168 174.600 -0.015 0.000 1.014 180 S CA 1.152 59.334 58.200 -0.031 0.000 0.965 180 S CB -0.315 62.880 63.200 -0.009 0.000 0.785 180 S HN 0.607 nan 8.310 nan 0.000 0.495 181 I N 0.502 121.024 120.570 -0.081 0.000 2.500 181 I HA -0.006 4.163 4.170 -0.001 0.000 0.252 181 I C 1.781 177.896 176.117 -0.002 0.000 1.142 181 I CA 0.911 62.181 61.300 -0.050 0.000 1.451 181 I CB -0.080 37.847 38.000 -0.121 0.000 1.093 181 I HN 0.333 nan 8.210 nan 0.000 0.430 182 I N -0.852 119.619 120.570 -0.164 0.000 3.081 182 I HA -0.079 4.090 4.170 -0.001 0.000 0.274 182 I C 1.574 177.789 176.117 0.162 0.000 1.178 182 I CA 1.045 62.293 61.300 -0.088 0.000 1.460 182 I CB 0.016 37.766 38.000 -0.417 0.000 1.137 182 I HN 0.067 nan 8.210 nan 0.000 0.443 183 F N 0.096 120.164 119.950 0.197 0.000 2.721 183 F HA 0.144 4.670 4.527 -0.001 0.000 0.301 183 F C 1.721 177.584 175.800 0.105 0.000 1.096 183 F CA 0.470 58.580 58.000 0.184 0.000 1.308 183 F CB 0.048 39.076 39.000 0.046 0.000 1.086 183 F HN 0.207 nan 8.300 nan 0.000 0.587 184 H N -0.389 118.836 119.070 0.258 0.000 4.761 184 H HA -0.234 4.321 4.556 -0.001 0.000 0.083 184 H C -0.258 175.102 175.328 0.052 0.000 0.591 184 H CA 1.215 57.340 56.048 0.129 0.000 1.065 184 H CB -1.413 28.413 29.762 0.107 0.000 0.453 184 H HN 0.293 nan 8.280 nan 0.000 0.755 185 K N 2.460 122.685 120.400 -0.292 0.000 2.123 185 K HA 0.433 4.752 4.320 -0.001 0.000 0.259 185 K C 0.338 176.749 176.600 -0.314 0.000 0.960 185 K CA -0.394 55.753 56.287 -0.233 0.000 0.872 185 K CB 1.559 33.868 32.500 -0.319 0.000 1.079 185 K HN 0.471 nan 8.250 nan 0.000 0.440 186 R N 1.320 121.672 120.500 -0.246 0.000 2.528 186 R HA 0.346 4.685 4.340 -0.001 0.000 0.271 186 R C -0.894 175.166 176.300 -0.401 0.000 1.056 186 R CA -0.429 55.508 56.100 -0.273 0.000 1.117 186 R CB 0.442 30.649 30.300 -0.156 0.000 1.085 186 R HN 0.235 nan 8.270 nan 0.000 0.530 187 F N -0.233 119.621 119.950 -0.161 0.000 2.440 187 F HA 0.214 4.741 4.527 -0.001 0.000 0.328 187 F C 0.529 176.073 175.800 -0.427 0.000 1.070 187 F CA -0.701 57.168 58.000 -0.219 0.000 1.011 187 F CB 1.284 40.194 39.000 -0.151 0.000 1.226 187 F HN 0.627 nan 8.300 nan 0.000 0.491 188 D N -0.116 120.256 120.400 -0.046 0.000 2.341 188 D HA 0.049 4.689 4.640 -0.001 0.000 0.245 188 D C 0.285 176.517 176.300 -0.115 0.000 1.106 188 D CA 0.078 53.978 54.000 -0.167 0.000 0.905 188 D CB 0.501 41.286 40.800 -0.026 0.000 1.202 188 D HN 0.496 nan 8.370 nan 0.000 0.426 189 Y N 1.262 121.517 120.300 -0.077 0.000 2.680 189 Y HA -0.043 4.506 4.550 -0.001 0.000 0.303 189 Y C 1.438 177.494 175.900 0.261 0.000 1.166 189 Y CA -0.114 58.029 58.100 0.072 0.000 1.344 189 Y CB 0.239 38.748 38.460 0.080 0.000 1.002 189 Y HN 0.241 nan 8.280 nan 0.000 0.537 190 K N -0.530 120.055 120.400 0.309 0.000 2.440 190 K HA 0.031 4.350 4.320 -0.001 0.000 0.207 190 K C -0.285 176.429 176.600 0.190 0.000 1.112 190 K CA -0.060 56.372 56.287 0.243 0.000 1.036 190 K CB 0.417 33.017 32.500 0.165 0.000 0.935 190 K HN -0.041 nan 8.250 nan 0.000 0.564 191 D N 0.806 121.323 120.400 0.194 0.000 2.450 191 D HA -0.085 4.555 4.640 -0.001 0.000 0.247 191 D C 0.883 177.256 176.300 0.122 0.000 1.162 191 D CA 0.483 54.571 54.000 0.147 0.000 0.879 191 D CB 1.460 42.365 40.800 0.175 0.000 1.163 191 D HN -0.053 nan 8.370 nan 0.000 0.472 192 Q N 3.025 122.861 119.800 0.060 0.000 2.181 192 Q HA -0.209 4.131 4.340 -0.001 0.000 0.205 192 Q C 1.806 177.768 176.000 -0.062 0.000 0.980 192 Q CA 1.698 57.510 55.803 0.014 0.000 0.862 192 Q CB 0.043 28.789 28.738 0.013 0.000 0.905 192 Q HN 0.608 nan 8.270 nan 0.000 0.429 193 Q N -1.142 118.587 119.800 -0.118 0.000 2.061 193 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 193 Q C 1.900 177.615 176.000 -0.474 0.000 0.984 193 Q CA 1.642 57.266 55.803 -0.298 0.000 0.846 193 Q CB -0.348 28.205 28.738 -0.309 0.000 0.902 193 Q HN 0.486 nan 8.270 nan 0.000 0.421 194 F N 1.079 120.669 119.950 -0.600 0.000 2.075 194 F HA -0.239 4.288 4.527 -0.001 0.000 0.297 194 F C 1.945 177.632 175.800 -0.188 0.000 1.113 194 F CA 1.142 58.886 58.000 -0.426 0.000 1.218 194 F CB -0.051 38.842 39.000 -0.179 0.000 0.984 194 F HN -0.032 nan 8.300 nan 0.000 0.472 195 L N 0.510 121.647 121.223 -0.144 0.000 2.079 195 L HA -0.299 4.040 4.340 -0.001 0.000 0.210 195 L C 1.992 178.715 176.870 -0.246 0.000 1.081 195 L CA 2.027 56.766 54.840 -0.169 0.000 0.752 195 L CB -0.922 41.135 42.059 -0.004 0.000 0.896 195 L HN 0.260 nan 8.230 nan 0.000 0.433 196 N N -0.510 118.041 118.700 -0.248 0.000 2.084 196 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 196 N C 1.761 177.059 175.510 -0.353 0.000 1.030 196 N CA 0.856 53.742 53.050 -0.273 0.000 0.849 196 N CB -0.142 38.261 38.487 -0.140 0.000 1.012 196 N HN 0.132 nan 8.380 nan 0.000 0.423 197 L N 0.653 121.637 121.223 -0.399 0.000 2.131 197 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 197 L C 2.137 178.790 176.870 -0.361 0.000 1.092 197 L CA 1.409 56.008 54.840 -0.401 0.000 0.759 197 L CB -0.382 41.379 42.059 -0.496 0.000 0.903 197 L HN 0.162 nan 8.230 nan 0.000 0.435 198 M N -0.487 118.858 119.600 -0.425 0.000 2.099 198 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 198 M C 2.218 178.394 176.300 -0.208 0.000 1.067 198 M CA 1.697 56.790 55.300 -0.346 0.000 1.124 198 M CB -0.419 31.923 32.600 -0.429 0.000 1.353 198 M HN 0.396 nan 8.290 nan 0.000 0.410 199 E N -0.445 119.622 120.200 -0.222 0.000 2.085 199 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 199 E C 1.688 178.163 176.600 -0.207 0.000 0.994 199 E CA 1.228 57.511 56.400 -0.196 0.000 0.801 199 E CB 0.141 29.699 29.700 -0.237 0.000 0.743 199 E HN 0.290 nan 8.360 nan 0.000 0.453 200 K N 0.387 120.627 120.400 -0.267 0.000 2.031 200 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 200 K C 2.340 178.859 176.600 -0.135 0.000 1.049 200 K CA 0.731 56.875 56.287 -0.237 0.000 0.939 200 K CB -0.578 31.749 32.500 -0.288 0.000 0.717 200 K HN 0.256 nan 8.250 nan 0.000 0.438 201 L N 1.055 122.206 121.223 -0.120 0.000 2.042 201 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 201 L C 1.919 178.767 176.870 -0.036 0.000 1.076 201 L CA 1.517 56.325 54.840 -0.054 0.000 0.749 201 L CB -0.564 41.472 42.059 -0.038 0.000 0.893 201 L HN 0.293 nan 8.230 nan 0.000 0.432 202 N N -0.909 117.759 118.700 -0.053 0.000 2.309 202 N HA -0.171 4.568 4.740 -0.001 0.000 0.182 202 N C 1.784 177.274 175.510 -0.032 0.000 1.018 202 N CA 0.538 53.569 53.050 -0.031 0.000 0.876 202 N CB 0.077 38.550 38.487 -0.025 0.000 0.972 202 N HN 0.337 nan 8.380 nan 0.000 0.434 203 E N 0.934 121.101 120.200 -0.055 0.000 2.047 203 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 203 E C 1.255 177.839 176.600 -0.027 0.000 0.987 203 E CA 0.830 57.201 56.400 -0.049 0.000 0.799 203 E CB 0.008 29.660 29.700 -0.080 0.000 0.752 203 E HN 0.427 nan 8.360 nan 0.000 0.449 204 N N 0.195 118.879 118.700 -0.026 0.000 2.223 204 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 204 N C 1.919 177.433 175.510 0.007 0.000 1.016 204 N CA 0.704 53.751 53.050 -0.005 0.000 0.863 204 N CB -0.014 38.477 38.487 0.006 0.000 0.983 204 N HN 0.124 nan 8.380 nan 0.000 0.429 205 I N 0.954 121.529 120.570 0.007 0.000 2.286 205 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 205 I C 2.520 178.641 176.117 0.008 0.000 1.104 205 I CA 0.997 62.305 61.300 0.013 0.000 1.397 205 I CB -0.103 37.907 38.000 0.016 0.000 1.072 205 I HN 0.181 nan 8.210 nan 0.000 0.417 206 E N 1.370 121.573 120.200 0.004 0.000 2.072 206 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 206 E C 2.304 178.909 176.600 0.009 0.000 0.985 206 E CA 1.266 57.671 56.400 0.009 0.000 0.801 206 E CB 0.014 29.719 29.700 0.008 0.000 0.750 206 E HN 0.431 nan 8.360 nan 0.000 0.452 207 I N 0.778 121.351 120.570 0.004 0.000 2.179 207 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 207 I C 2.342 178.431 176.117 -0.047 0.000 1.088 207 I CA 0.939 62.236 61.300 -0.005 0.000 1.357 207 I CB -0.153 37.848 38.000 0.002 0.000 1.051 207 I HN 0.193 nan 8.210 nan 0.000 0.409 208 L N 0.270 121.477 121.223 -0.027 0.000 2.201 208 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 208 L C 2.396 179.244 176.870 -0.038 0.000 1.105 208 L CA 1.315 56.138 54.840 -0.029 0.000 0.775 208 L CB -0.468 41.594 42.059 0.006 0.000 0.913 208 L HN 0.365 nan 8.230 nan 0.000 0.440 209 S N -2.052 113.632 115.700 -0.027 0.000 2.593 209 S HA 0.005 4.474 4.470 -0.001 0.000 0.217 209 S C 0.950 175.530 174.600 -0.033 0.000 0.966 209 S CA -0.224 57.963 58.200 -0.022 0.000 0.914 209 S CB -0.141 63.058 63.200 -0.001 0.000 0.776 209 S HN 0.283 nan 8.310 nan 0.000 0.523 210 S N 2.393 118.055 115.700 -0.064 0.000 2.481 210 S HA 0.353 4.822 4.470 -0.001 0.000 0.276 210 S C -1.567 172.961 174.600 -0.121 0.000 1.247 210 S CA -1.243 56.929 58.200 -0.047 0.000 1.053 210 S CB 0.836 64.018 63.200 -0.029 0.000 0.925 210 S HN 0.010 nan 8.310 nan 0.000 0.491 211 P HA -0.137 nan 4.420 nan 0.000 0.218 211 P C 1.066 178.369 177.300 0.005 0.000 1.152 211 P CA 1.307 64.404 63.100 -0.004 0.000 0.857 211 P CB -0.160 31.568 31.700 0.047 0.000 0.787 212 W N -1.742 119.534 121.300 -0.041 0.000 3.446 212 W HA 0.141 4.801 4.660 -0.001 0.000 0.298 212 W C 0.654 177.128 176.519 -0.075 0.000 1.299 212 W CA -0.151 57.149 57.345 -0.076 0.000 1.686 212 W CB -1.102 28.296 29.460 -0.103 0.000 1.046 212 W HN -0.042 nan 8.180 nan 0.000 0.746 213 I N 1.188 121.462 120.570 -0.494 0.000 2.703 213 I HA -0.184 3.986 4.170 -0.001 0.000 0.259 213 I C 2.256 178.339 176.117 -0.057 0.000 1.151 213 I CA 0.932 62.023 61.300 -0.349 0.000 1.470 213 I CB -0.374 37.491 38.000 -0.225 0.000 1.112 213 I HN 0.018 nan 8.210 nan 0.000 0.437 214 Q N 0.560 120.331 119.800 -0.048 0.000 2.234 214 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 214 Q C 2.168 178.188 176.000 0.034 0.000 0.980 214 Q CA 1.140 56.958 55.803 0.024 0.000 0.869 214 Q CB -0.593 28.136 28.738 -0.016 0.000 0.912 214 Q HN 0.294 nan 8.270 nan 0.000 0.436 215 V N -0.230 119.683 119.914 -0.001 0.000 2.490 215 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 215 V C 1.444 177.584 176.094 0.076 0.000 1.061 215 V CA 1.559 63.874 62.300 0.024 0.000 1.064 215 V CB -0.584 31.276 31.823 0.061 0.000 0.670 215 V HN 0.367 nan 8.190 nan 0.000 0.461 216 Y N 0.545 120.916 120.300 0.118 0.000 2.242 216 Y HA -0.088 4.461 4.550 -0.001 0.000 0.291 216 Y C 2.434 178.405 175.900 0.118 0.000 1.137 216 Y CA 1.133 59.313 58.100 0.134 0.000 1.181 216 Y CB -0.520 37.986 38.460 0.077 0.000 0.989 216 Y HN 0.332 nan 8.280 nan 0.000 0.527 217 N N -0.067 118.792 118.700 0.266 0.000 2.457 217 N HA -0.089 4.650 4.740 -0.001 0.000 0.180 217 N C 0.889 176.542 175.510 0.239 0.000 1.050 217 N CA 0.829 54.045 53.050 0.277 0.000 0.906 217 N CB -0.263 38.386 38.487 0.270 0.000 0.968 217 N HN 0.477 nan 8.380 nan 0.000 0.445 218 N N -0.736 117.960 118.700 -0.005 0.000 2.432 218 N HA 0.146 4.886 4.740 -0.001 0.000 0.174 218 N C -0.501 174.730 175.510 -0.466 0.000 1.037 218 N CA 0.377 53.216 53.050 -0.351 0.000 0.892 218 N CB 0.356 38.322 38.487 -0.868 0.000 1.049 218 N HN 0.068 nan 8.380 nan 0.000 0.442 219 F N 0.581 120.653 119.950 0.203 0.000 2.550 219 F HA 0.373 4.900 4.527 -0.001 0.000 0.348 219 F C -1.752 174.186 175.800 0.230 0.000 1.219 219 F CA -1.822 56.291 58.000 0.188 0.000 1.203 219 F CB 1.708 40.803 39.000 0.159 0.000 1.436 219 F HN -0.097 nan 8.300 nan 0.000 0.541 220 P HA -0.221 nan 4.420 nan 0.000 0.223 220 P C 1.382 178.821 177.300 0.232 0.000 1.144 220 P CA 1.219 64.469 63.100 0.251 0.000 0.783 220 P CB 0.301 32.096 31.700 0.158 0.000 0.771 221 A N 0.251 123.226 122.820 0.257 0.000 2.015 221 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 221 A C 2.300 180.040 177.584 0.260 0.000 1.163 221 A CA 0.735 52.883 52.037 0.185 0.000 0.646 221 A CB -1.376 17.742 19.000 0.197 0.000 0.806 221 A HN 0.137 nan 8.150 nan 0.000 0.448 222 L N -0.519 120.978 121.223 0.457 0.000 2.353 222 L HA -0.145 4.195 4.340 -0.001 0.000 0.220 222 L C 2.226 179.529 176.870 0.722 0.000 1.133 222 L CA 0.651 55.882 54.840 0.651 0.000 0.798 222 L CB -0.491 41.904 42.059 0.561 0.000 0.922 222 L HN 0.438 nan 8.230 nan 0.000 0.445 223 L N -0.718 120.784 121.223 0.466 0.000 2.093 223 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 223 L C 2.202 179.200 176.870 0.214 0.000 1.085 223 L CA 1.167 56.142 54.840 0.225 0.000 0.755 223 L CB -0.426 41.594 42.059 -0.065 0.000 0.904 223 L HN 0.304 nan 8.230 nan 0.000 0.435 224 D N -0.786 119.668 120.400 0.089 0.000 2.123 224 D HA -0.177 4.462 4.640 -0.001 0.000 0.200 224 D C 2.107 178.399 176.300 -0.013 0.000 0.976 224 D CA 1.481 55.458 54.000 -0.039 0.000 0.831 224 D CB -0.079 40.575 40.800 -0.245 0.000 0.974 224 D HN 0.402 nan 8.370 nan 0.000 0.469 225 Y N -0.558 119.849 120.300 0.177 0.000 2.263 225 Y HA -0.068 4.482 4.550 -0.001 0.000 0.292 225 Y C 0.831 176.608 175.900 -0.204 0.000 1.130 225 Y CA 0.338 58.439 58.100 0.001 0.000 1.179 225 Y CB 0.117 38.611 38.460 0.056 0.000 0.998 225 Y HN -0.168 nan 8.280 nan 0.000 0.532 226 F N 0.908 121.106 119.950 0.413 0.000 2.449 226 F HA 0.318 4.845 4.527 -0.001 0.000 0.344 226 F C -1.936 174.092 175.800 0.379 0.000 1.180 226 F CA -2.764 55.475 58.000 0.398 0.000 1.209 226 F CB 0.889 40.191 39.000 0.504 0.000 1.440 226 F HN -0.128 nan 8.300 nan 0.000 0.526 227 P HA 0.023 nan 4.420 nan 0.000 0.241 227 P C 1.641 178.918 177.300 -0.039 0.000 1.191 227 P CA 0.667 63.878 63.100 0.185 0.000 0.771 227 P CB 0.423 32.180 31.700 0.095 0.000 0.929 228 G N 0.821 109.700 108.800 0.131 0.000 2.513 228 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.219 228 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.219 228 G C 0.622 175.560 174.900 0.062 0.000 1.160 228 G CA 0.928 46.088 45.100 0.100 0.000 0.767 228 G HN 0.277 nan 8.290 nan 0.000 0.571 229 T N 0.654 115.312 114.554 0.174 0.000 2.869 229 T HA 0.419 4.768 4.350 -0.001 0.000 0.295 229 T C 0.742 175.457 174.700 0.026 0.000 0.987 229 T CA 0.757 62.917 62.100 0.101 0.000 1.109 229 T CB 0.809 69.764 68.868 0.146 0.000 0.932 229 T HN 0.805 nan 8.240 nan 0.000 0.518 230 H N 1.788 120.813 119.070 -0.076 0.000 4.518 230 H HA -0.184 4.371 4.556 -0.001 0.000 0.101 230 H C 0.489 175.786 175.328 -0.052 0.000 0.613 230 H CA 1.157 57.149 56.048 -0.093 0.000 1.087 230 H CB -1.430 28.238 29.762 -0.156 0.000 0.446 230 H HN 0.516 nan 8.280 nan 0.000 0.747 231 N N 1.813 120.244 118.700 -0.449 0.000 2.207 231 N HA 0.017 4.757 4.740 -0.001 0.000 0.182 231 N C 1.957 177.389 175.510 -0.130 0.000 1.020 231 N CA 1.584 54.435 53.050 -0.333 0.000 0.858 231 N CB -0.250 38.050 38.487 -0.313 0.000 0.991 231 N HN 0.560 nan 8.380 nan 0.000 0.427 232 K N 0.536 120.885 120.400 -0.085 0.000 2.097 232 K HA 0.051 4.370 4.320 -0.001 0.000 0.205 232 K C 1.910 178.492 176.600 -0.030 0.000 1.050 232 K CA 0.580 56.843 56.287 -0.039 0.000 0.938 232 K CB 0.023 32.516 32.500 -0.011 0.000 0.718 232 K HN 0.107 nan 8.250 nan 0.000 0.442 233 L N 0.609 121.819 121.223 -0.021 0.000 2.072 233 L HA -0.156 4.183 4.340 -0.001 0.000 0.205 233 L C 2.268 179.129 176.870 -0.014 0.000 1.079 233 L CA 0.833 55.668 54.840 -0.008 0.000 0.752 233 L CB -0.303 41.763 42.059 0.011 0.000 0.906 233 L HN 0.180 nan 8.230 nan 0.000 0.436 234 L N -0.367 120.845 121.223 -0.019 0.000 2.083 234 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 234 L C 2.704 179.564 176.870 -0.017 0.000 1.083 234 L CA 1.289 56.114 54.840 -0.025 0.000 0.752 234 L CB -0.341 41.706 42.059 -0.020 0.000 0.899 234 L HN 0.226 nan 8.230 nan 0.000 0.433 235 K N 0.171 120.562 120.400 -0.014 0.000 2.001 235 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 235 K C 1.829 178.457 176.600 0.045 0.000 1.048 235 K CA 1.718 58.012 56.287 0.011 0.000 0.932 235 K CB -0.140 32.359 32.500 -0.002 0.000 0.715 235 K HN 0.396 nan 8.250 nan 0.000 0.437 236 N N 0.075 118.779 118.700 0.008 0.000 2.094 236 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 236 N C 1.755 177.299 175.510 0.057 0.000 1.023 236 N CA 1.139 54.186 53.050 -0.004 0.000 0.857 236 N CB 0.001 38.456 38.487 -0.053 0.000 1.013 236 N HN -0.055 nan 8.380 nan 0.000 0.426 237 V N 1.318 121.251 119.914 0.032 0.000 2.307 237 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 237 V C 2.378 178.504 176.094 0.053 0.000 1.045 237 V CA 1.898 64.216 62.300 0.030 0.000 1.024 237 V CB -0.841 30.970 31.823 -0.021 0.000 0.651 237 V HN 0.351 nan 8.190 nan 0.000 0.449 238 A N -0.514 122.333 122.820 0.045 0.000 1.933 238 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 238 A C 2.109 179.734 177.584 0.068 0.000 1.175 238 A CA 2.045 54.103 52.037 0.034 0.000 0.628 238 A CB -0.726 18.285 19.000 0.018 0.000 0.814 238 A HN 0.541 nan 8.150 nan 0.000 0.444 239 F N 0.324 120.257 119.950 -0.028 0.000 2.134 239 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 239 F C 2.273 178.073 175.800 0.000 0.000 1.097 239 F CA 2.081 60.067 58.000 -0.023 0.000 1.264 239 F CB -0.273 38.698 39.000 -0.048 0.000 1.001 239 F HN 0.161 nan 8.300 nan 0.000 0.479 240 M N -0.098 119.676 119.600 0.290 0.000 2.156 240 M HA -0.179 4.300 4.480 -0.001 0.000 0.264 240 M C 2.154 178.530 176.300 0.126 0.000 1.067 240 M CA 1.612 57.032 55.300 0.200 0.000 1.131 240 M CB -0.515 32.153 32.600 0.113 0.000 1.368 240 M HN -0.006 nan 8.290 nan 0.000 0.416 241 K N -0.009 120.435 120.400 0.073 0.000 2.103 241 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 241 K C 2.138 178.740 176.600 0.003 0.000 1.048 241 K CA 1.628 57.938 56.287 0.039 0.000 0.930 241 K CB -0.134 32.370 32.500 0.005 0.000 0.716 241 K HN 0.205 nan 8.250 nan 0.000 0.444 242 S N 0.207 115.884 115.700 -0.039 0.000 2.355 242 S HA -0.162 4.308 4.470 -0.001 0.000 0.222 242 S C 1.694 176.227 174.600 -0.112 0.000 1.031 242 S CA 1.031 59.172 58.200 -0.098 0.000 0.993 242 S CB -0.391 62.709 63.200 -0.166 0.000 0.859 242 S HN 0.363 nan 8.310 nan 0.000 0.453 243 Y N 2.074 122.234 120.300 -0.233 0.000 2.207 243 Y HA -0.127 4.423 4.550 -0.001 0.000 0.287 243 Y C 1.780 177.612 175.900 -0.114 0.000 1.156 243 Y CA 1.195 59.168 58.100 -0.211 0.000 1.182 243 Y CB -0.414 37.926 38.460 -0.200 0.000 0.979 243 Y HN 0.194 nan 8.280 nan 0.000 0.521 244 I N -0.450 120.064 120.570 -0.095 0.000 2.353 244 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 244 I C 2.537 178.580 176.117 -0.125 0.000 1.119 244 I CA 0.697 61.966 61.300 -0.052 0.000 1.417 244 I CB -0.353 37.756 38.000 0.182 0.000 1.078 244 I HN 0.307 nan 8.210 nan 0.000 0.421 245 L N 1.391 122.550 121.223 -0.106 0.000 2.083 245 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 245 L C 2.590 179.380 176.870 -0.134 0.000 1.083 245 L CA 2.176 56.959 54.840 -0.094 0.000 0.752 245 L CB -0.503 41.513 42.059 -0.071 0.000 0.899 245 L HN 0.474 nan 8.230 nan 0.000 0.433 246 E N -0.610 119.470 120.200 -0.199 0.000 2.274 246 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 246 E C 1.860 178.315 176.600 -0.242 0.000 0.996 246 E CA 0.812 57.093 56.400 -0.198 0.000 0.840 246 E CB 0.000 29.576 29.700 -0.207 0.000 0.772 246 E HN 0.235 nan 8.360 nan 0.000 0.491 247 K N 0.773 120.951 120.400 -0.370 0.000 2.167 247 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 247 K C 2.155 178.534 176.600 -0.367 0.000 1.052 247 K CA 1.030 57.048 56.287 -0.448 0.000 0.956 247 K CB 0.128 32.182 32.500 -0.744 0.000 0.735 247 K HN 0.241 nan 8.250 nan 0.000 0.451 248 V N -1.349 118.434 119.914 -0.217 0.000 2.871 248 V HA -0.053 4.066 4.120 -0.001 0.000 0.256 248 V C 1.565 177.664 176.094 0.009 0.000 1.082 248 V CA 1.134 63.374 62.300 -0.099 0.000 1.105 248 V CB -0.217 31.593 31.823 -0.021 0.000 0.713 248 V HN 0.118 nan 8.190 nan 0.000 0.473 249 K N 0.482 120.869 120.400 -0.021 0.000 2.062 249 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 249 K C 2.191 178.823 176.600 0.054 0.000 1.051 249 K CA 1.794 58.089 56.287 0.013 0.000 0.941 249 K CB -0.171 32.318 32.500 -0.018 0.000 0.719 249 K HN 0.607 nan 8.250 nan 0.000 0.440 250 E N -0.064 120.171 120.200 0.058 0.000 2.153 250 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 250 E C 1.769 178.512 176.600 0.238 0.000 0.988 250 E CA 1.059 57.533 56.400 0.124 0.000 0.811 250 E CB -0.051 29.722 29.700 0.123 0.000 0.746 250 E HN 0.354 nan 8.360 nan 0.000 0.466 251 H N 0.270 119.366 119.070 0.044 0.000 2.482 251 H HA 0.048 4.604 4.556 -0.001 0.000 0.286 251 H C 1.666 177.035 175.328 0.069 0.000 1.017 251 H CA 0.771 56.866 56.048 0.079 0.000 1.322 251 H CB 0.090 29.923 29.762 0.117 0.000 1.426 251 H HN 0.134 nan 8.280 nan 0.000 0.546 252 Q N -0.135 119.772 119.800 0.178 0.000 2.297 252 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 252 Q C 1.963 178.009 176.000 0.077 0.000 0.962 252 Q CA 0.772 56.642 55.803 0.112 0.000 0.879 252 Q CB 0.453 29.243 28.738 0.086 0.000 0.947 252 Q HN 0.540 nan 8.270 nan 0.000 0.462 253 E N 0.303 120.548 120.200 0.075 0.000 2.021 253 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 253 E C 1.716 178.339 176.600 0.038 0.000 0.971 253 E CA 1.307 57.737 56.400 0.049 0.000 0.825 253 E CB -0.009 29.718 29.700 0.046 0.000 0.788 253 E HN 0.259 nan 8.360 nan 0.000 0.460 254 S N 0.508 116.229 115.700 0.036 0.000 2.603 254 S HA 0.022 4.492 4.470 -0.001 0.000 0.229 254 S C 1.266 175.860 174.600 -0.009 0.000 0.972 254 S CA -0.133 58.073 58.200 0.009 0.000 0.935 254 S CB -0.292 62.910 63.200 0.003 0.000 0.769 254 S HN 0.192 nan 8.310 nan 0.000 0.536 255 M N 2.496 122.102 119.600 0.011 0.000 2.250 255 M HA 0.120 4.599 4.480 -0.001 0.000 0.325 255 M C -0.690 175.611 176.300 0.003 0.000 1.084 255 M CA 0.835 56.141 55.300 0.010 0.000 1.161 255 M CB 0.389 33.019 32.600 0.050 0.000 1.481 255 M HN 0.238 nan 8.290 nan 0.000 0.449 256 D N 4.520 124.918 120.400 -0.003 0.000 2.386 256 D HA 0.242 4.882 4.640 -0.001 0.000 0.247 256 D C -0.757 175.542 176.300 -0.002 0.000 1.336 256 D CA -0.389 53.607 54.000 -0.006 0.000 0.976 256 D CB 0.832 41.621 40.800 -0.018 0.000 1.257 256 D HN 0.403 nan 8.370 nan 0.000 0.570 257 M N 2.804 122.405 119.600 0.001 0.000 2.249 257 M HA 0.135 4.614 4.480 -0.001 0.000 0.340 257 M C 0.813 177.109 176.300 -0.007 0.000 1.166 257 M CA 0.451 55.751 55.300 -0.001 0.000 1.115 257 M CB 0.192 32.789 32.600 -0.004 0.000 1.606 257 M HN 0.480 nan 8.290 nan 0.000 0.448 258 N N 0.481 119.176 118.700 -0.008 0.000 2.938 258 N HA -0.158 4.581 4.740 -0.001 0.000 0.195 258 N C -0.472 175.032 175.510 -0.011 0.000 0.990 258 N CA 0.783 53.827 53.050 -0.011 0.000 1.020 258 N CB -0.885 37.594 38.487 -0.014 0.000 0.986 258 N HN 0.676 nan 8.380 nan 0.000 0.575 259 N N 0.619 119.313 118.700 -0.010 0.000 2.646 259 N HA 0.223 4.963 4.740 -0.001 0.000 0.303 259 N C -2.799 172.705 175.510 -0.011 0.000 1.921 259 N CA -0.488 52.554 53.050 -0.014 0.000 0.872 259 N CB 1.303 39.775 38.487 -0.024 0.000 1.327 259 N HN 0.260 nan 8.380 nan 0.000 0.492 260 P HA 0.101 nan 4.420 nan 0.000 0.268 260 P C 0.097 177.411 177.300 0.024 0.000 1.205 260 P CA 0.214 63.329 63.100 0.026 0.000 0.771 260 P CB 1.475 33.202 31.700 0.044 0.000 0.858 261 Q N 0.832 120.651 119.800 0.033 0.000 2.245 261 Q HA 0.132 4.472 4.340 -0.001 0.000 0.236 261 Q C -0.149 175.921 176.000 0.116 0.000 0.842 261 Q CA 0.263 56.080 55.803 0.024 0.000 0.945 261 Q CB 0.799 29.477 28.738 -0.101 0.000 1.122 261 Q HN 0.642 nan 8.270 nan 0.000 0.506 262 D N -2.116 118.391 120.400 0.178 0.000 2.768 262 D HA 0.047 4.686 4.640 -0.001 0.000 0.327 262 D C 0.088 176.564 176.300 0.293 0.000 1.302 262 D CA -0.815 53.338 54.000 0.254 0.000 0.897 262 D CB -0.246 40.765 40.800 0.352 0.000 1.420 262 D HN -0.188 nan 8.370 nan 0.000 0.494 263 F N 0.259 120.314 119.950 0.175 0.000 2.126 263 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 263 F C 1.930 177.939 175.800 0.348 0.000 1.096 263 F CA 1.539 59.672 58.000 0.221 0.000 1.255 263 F CB -0.177 38.904 39.000 0.134 0.000 0.997 263 F HN 0.352 nan 8.300 nan 0.000 0.479 264 I N -0.140 120.709 120.570 0.465 0.000 2.179 264 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 264 I C 2.071 178.402 176.117 0.358 0.000 1.088 264 I CA 1.565 63.103 61.300 0.397 0.000 1.357 264 I CB -0.599 37.627 38.000 0.377 0.000 1.051 264 I HN 0.066 nan 8.210 nan 0.000 0.409 265 D N 0.524 121.133 120.400 0.348 0.000 2.123 265 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 265 D C 2.284 178.689 176.300 0.175 0.000 0.992 265 D CA 1.373 55.508 54.000 0.225 0.000 0.833 265 D CB -0.482 40.410 40.800 0.152 0.000 0.954 265 D HN 0.386 nan 8.370 nan 0.000 0.455 266 C N 0.098 119.508 119.300 0.184 0.000 2.446 266 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 266 C C 2.525 177.666 174.990 0.252 0.000 1.275 266 C CA -0.108 59.026 59.018 0.192 0.000 1.727 266 C CB -1.242 26.581 27.740 0.138 0.000 2.010 266 C HN 0.259 nan 8.230 nan 0.000 0.486 267 F N 0.724 120.717 119.950 0.073 0.000 2.113 267 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 267 F C 2.117 177.824 175.800 -0.153 0.000 1.103 267 F CA 1.291 59.170 58.000 -0.201 0.000 1.248 267 F CB -0.281 38.646 39.000 -0.122 0.000 0.999 267 F HN 0.008 nan 8.300 nan 0.000 0.475 268 L N 0.124 121.497 121.223 0.250 0.000 2.042 268 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 268 L C 2.476 179.356 176.870 0.017 0.000 1.076 268 L CA 1.940 56.876 54.840 0.161 0.000 0.749 268 L CB -1.120 41.046 42.059 0.179 0.000 0.893 268 L HN 0.322 nan 8.230 nan 0.000 0.432 269 M N -1.197 118.403 119.600 0.001 0.000 2.213 269 M HA -0.241 4.238 4.480 -0.001 0.000 0.263 269 M C 2.111 178.323 176.300 -0.146 0.000 1.062 269 M CA 1.580 56.855 55.300 -0.042 0.000 1.105 269 M CB 0.011 32.610 32.600 -0.001 0.000 1.385 269 M HN 0.040 nan 8.290 nan 0.000 0.417 270 K N 0.466 120.685 120.400 -0.302 0.000 2.155 270 K HA 0.011 4.330 4.320 -0.001 0.000 0.203 270 K C 1.580 177.856 176.600 -0.539 0.000 1.052 270 K CA 1.487 57.437 56.287 -0.562 0.000 0.948 270 K CB -0.276 31.527 32.500 -1.163 0.000 0.728 270 K HN 0.405 nan 8.250 nan 0.000 0.448 271 M N 0.149 119.513 119.600 -0.393 0.000 2.279 271 M HA -0.130 4.350 4.480 -0.001 0.000 0.264 271 M C 1.760 177.988 176.300 -0.119 0.000 1.062 271 M CA 1.466 56.642 55.300 -0.207 0.000 1.099 271 M CB -0.090 32.479 32.600 -0.051 0.000 1.394 271 M HN 0.145 nan 8.290 nan 0.000 0.426 272 E N 0.860 120.997 120.200 -0.106 0.000 2.015 272 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 272 E C 1.643 178.209 176.600 -0.057 0.000 0.991 272 E CA 1.507 57.875 56.400 -0.053 0.000 0.802 272 E CB 0.034 29.710 29.700 -0.041 0.000 0.759 272 E HN 0.246 nan 8.360 nan 0.000 0.447 273 K N 0.092 120.429 120.400 -0.105 0.000 2.362 273 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 273 K C 1.747 178.294 176.600 -0.088 0.000 1.045 273 K CA 1.160 57.387 56.287 -0.100 0.000 0.936 273 K CB 0.077 32.491 32.500 -0.143 0.000 0.747 273 K HN 0.164 nan 8.250 nan 0.000 0.467 274 E N 0.258 120.394 120.200 -0.107 0.000 2.251 274 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 274 E C 1.613 178.204 176.600 -0.015 0.000 0.964 274 E CA 0.387 56.745 56.400 -0.071 0.000 0.868 274 E CB 0.242 29.878 29.700 -0.106 0.000 0.828 274 E HN 0.349 nan 8.360 nan 0.000 0.481 275 K N 0.651 121.048 120.400 -0.005 0.000 2.304 275 K HA -0.227 4.092 4.320 -0.001 0.000 0.204 275 K C 1.595 178.143 176.600 -0.086 0.000 1.044 275 K CA 1.634 57.914 56.287 -0.011 0.000 0.932 275 K CB -0.262 32.246 32.500 0.013 0.000 0.735 275 K HN 0.218 nan 8.250 nan 0.000 0.468 276 H N 0.547 119.605 119.070 -0.021 0.000 2.418 276 H HA 0.082 4.637 4.556 -0.001 0.000 0.300 276 H C 0.030 175.351 175.328 -0.011 0.000 1.041 276 H CA 0.424 56.463 56.048 -0.015 0.000 1.364 276 H CB 0.236 29.988 29.762 -0.017 0.000 1.439 276 H HN 0.328 nan 8.280 nan 0.000 0.540 277 N N 2.901 121.638 118.700 0.061 0.000 2.555 277 N HA 0.011 4.751 4.740 -0.001 0.000 0.244 277 N C -0.257 175.253 175.510 -0.001 0.000 1.114 277 N CA 0.044 53.109 53.050 0.024 0.000 0.963 277 N CB 1.004 39.503 38.487 0.021 0.000 1.276 277 N HN 0.498 nan 8.380 nan 0.000 0.510 278 Q N 1.344 121.129 119.800 -0.025 0.000 2.313 278 Q HA 0.396 4.736 4.340 -0.001 0.000 0.260 278 Q C -2.940 173.053 176.000 -0.012 0.000 0.972 278 Q CA -1.210 54.584 55.803 -0.014 0.000 0.886 278 Q CB 2.221 30.947 28.738 -0.020 0.000 1.373 278 Q HN 0.047 nan 8.270 nan 0.000 0.416 279 P HA 0.158 nan 4.420 nan 0.000 0.270 279 P C -0.221 177.094 177.300 0.026 0.000 1.754 279 P CA 0.096 63.202 63.100 0.010 0.000 1.202 279 P CB 0.723 32.430 31.700 0.012 0.000 1.592 280 S N 0.595 116.318 115.700 0.038 0.000 2.564 280 S HA -0.071 4.399 4.470 -0.001 0.000 0.263 280 S C 1.378 176.013 174.600 0.058 0.000 1.378 280 S CA 0.488 58.730 58.200 0.070 0.000 0.996 280 S CB 0.751 64.015 63.200 0.107 0.000 0.881 280 S HN 0.061 nan 8.310 nan 0.000 0.555 281 E N 0.405 120.636 120.200 0.050 0.000 2.318 281 E HA 0.123 4.473 4.350 -0.001 0.000 0.193 281 E C -0.325 176.117 176.600 -0.263 0.000 0.998 281 E CA 0.448 56.775 56.400 -0.123 0.000 0.859 281 E CB -0.128 29.420 29.700 -0.253 0.000 0.812 281 E HN 0.652 nan 8.360 nan 0.000 0.492 282 F N 1.520 121.433 119.950 -0.062 0.000 2.391 282 F HA 0.260 4.786 4.527 -0.001 0.000 0.359 282 F C 0.955 176.797 175.800 0.069 0.000 1.122 282 F CA -0.427 57.515 58.000 -0.096 0.000 1.120 282 F CB 1.060 39.689 39.000 -0.619 0.000 1.142 282 F HN -0.273 nan 8.300 nan 0.000 0.483 283 T N -0.112 114.676 114.554 0.390 0.000 2.812 283 T HA 0.440 4.790 4.350 -0.001 0.000 0.294 283 T C 0.768 175.641 174.700 0.289 0.000 1.159 283 T CA -0.835 61.429 62.100 0.273 0.000 1.008 283 T CB 1.200 70.152 68.868 0.139 0.000 1.289 283 T HN 0.188 nan 8.240 nan 0.000 0.514 284 I N 0.603 121.268 120.570 0.159 0.000 2.361 284 I HA -0.069 4.101 4.170 -0.001 0.000 0.251 284 I C 2.505 178.633 176.117 0.017 0.000 1.133 284 I CA 1.371 62.718 61.300 0.078 0.000 1.413 284 I CB -1.177 36.856 38.000 0.055 0.000 1.073 284 I HN 0.765 nan 8.210 nan 0.000 0.424 285 E N 0.789 121.009 120.200 0.033 0.000 2.046 285 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 285 E C 2.310 178.911 176.600 0.001 0.000 0.982 285 E CA 1.740 58.144 56.400 0.006 0.000 0.800 285 E CB 0.021 29.726 29.700 0.008 0.000 0.756 285 E HN 0.522 nan 8.360 nan 0.000 0.449 286 S N 1.082 116.809 115.700 0.045 0.000 2.419 286 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 286 S C 2.062 176.638 174.600 -0.040 0.000 1.016 286 S CA 0.787 59.025 58.200 0.063 0.000 0.974 286 S CB -0.232 63.042 63.200 0.123 0.000 0.786 286 S HN 0.157 nan 8.310 nan 0.000 0.492 287 L N 1.704 122.756 121.223 -0.285 0.000 2.044 287 L HA 0.150 4.489 4.340 -0.001 0.000 0.205 287 L C 2.370 179.095 176.870 -0.241 0.000 1.075 287 L CA 1.833 56.216 54.840 -0.762 0.000 0.747 287 L CB -1.085 40.368 42.059 -1.011 0.000 0.903 287 L HN 0.285 nan 8.230 nan 0.000 0.435 288 E N -0.197 119.933 120.200 -0.116 0.000 2.085 288 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 288 E C 1.918 178.530 176.600 0.019 0.000 0.994 288 E CA 1.838 58.227 56.400 -0.018 0.000 0.801 288 E CB -0.173 29.517 29.700 -0.016 0.000 0.743 288 E HN 0.691 nan 8.360 nan 0.000 0.453 289 N N -0.699 118.004 118.700 0.005 0.000 2.216 289 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 289 N C 1.707 177.268 175.510 0.085 0.000 1.017 289 N CA 1.278 54.346 53.050 0.030 0.000 0.861 289 N CB 0.046 38.543 38.487 0.017 0.000 0.986 289 N HN 0.007 nan 8.380 nan 0.000 0.428 290 T N 0.459 115.069 114.554 0.093 0.000 2.867 290 T HA -0.041 4.308 4.350 -0.001 0.000 0.268 290 T C 2.032 176.777 174.700 0.076 0.000 1.057 290 T CA 1.056 63.245 62.100 0.147 0.000 1.136 290 T CB -0.186 68.840 68.868 0.263 0.000 0.874 290 T HN 0.307 nan 8.240 nan 0.000 0.466 291 A N 1.424 124.288 122.820 0.073 0.000 1.897 291 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 291 A C 2.623 180.346 177.584 0.232 0.000 1.181 291 A CA 1.554 53.634 52.037 0.072 0.000 0.620 291 A CB -0.943 18.163 19.000 0.176 0.000 0.821 291 A HN 0.472 nan 8.150 nan 0.000 0.443 292 V N -1.766 118.302 119.914 0.257 0.000 2.667 292 V HA -0.143 3.977 4.120 -0.001 0.000 0.252 292 V C 1.638 177.879 176.094 0.245 0.000 1.065 292 V CA 2.516 64.999 62.300 0.304 0.000 1.083 292 V CB -0.740 31.183 31.823 0.168 0.000 0.692 292 V HN 0.352 nan 8.190 nan 0.000 0.468 293 D N 0.829 121.333 120.400 0.174 0.000 2.097 293 D HA -0.047 4.592 4.640 -0.001 0.000 0.197 293 D C 2.127 178.491 176.300 0.106 0.000 0.984 293 D CA 1.798 55.904 54.000 0.176 0.000 0.826 293 D CB -0.275 40.641 40.800 0.193 0.000 0.973 293 D HN 0.484 nan 8.370 nan 0.000 0.460 294 L N -0.502 120.718 121.223 -0.005 0.000 2.083 294 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 294 L C 2.254 179.032 176.870 -0.153 0.000 1.083 294 L CA 0.712 55.456 54.840 -0.160 0.000 0.752 294 L CB -0.357 41.456 42.059 -0.410 0.000 0.899 294 L HN -0.007 nan 8.230 nan 0.000 0.433 295 F N 0.158 120.101 119.950 -0.011 0.000 2.163 295 F HA -0.056 4.471 4.527 -0.001 0.000 0.297 295 F C 2.469 178.291 175.800 0.036 0.000 1.094 295 F CA 1.381 59.392 58.000 0.019 0.000 1.290 295 F CB -0.947 38.079 39.000 0.043 0.000 1.017 295 F HN -0.018 nan 8.300 nan 0.000 0.483 296 G N -0.883 108.063 108.800 0.242 0.000 2.394 296 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.215 296 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.215 296 G C 1.806 176.778 174.900 0.121 0.000 1.165 296 G CA 0.687 45.890 45.100 0.171 0.000 0.784 296 G HN 0.415 nan 8.290 nan 0.000 0.535 297 A N 0.359 123.239 122.820 0.101 0.000 2.067 297 A HA 0.350 4.670 4.320 -0.001 0.000 0.217 297 A C 2.446 180.066 177.584 0.060 0.000 1.156 297 A CA 1.626 53.705 52.037 0.070 0.000 0.683 297 A CB -0.341 18.696 19.000 0.062 0.000 0.808 297 A HN 0.470 nan 8.150 nan 0.000 0.455 298 G N -1.901 106.926 108.800 0.046 0.000 2.939 298 G HA2 0.198 4.158 3.960 -0.001 0.000 0.210 298 G HA3 0.198 4.158 3.960 -0.001 0.000 0.210 298 G C 1.189 176.133 174.900 0.073 0.000 1.160 298 G CA 1.201 46.322 45.100 0.036 0.000 0.770 298 G HN 0.396 nan 8.290 nan 0.000 0.543 299 T N 0.314 114.926 114.554 0.098 0.000 3.031 299 T HA 0.054 4.403 4.350 -0.001 0.000 0.236 299 T C 2.040 176.793 174.700 0.088 0.000 1.005 299 T CA 0.945 63.112 62.100 0.112 0.000 1.230 299 T CB -0.020 68.931 68.868 0.139 0.000 0.913 299 T HN 0.218 nan 8.240 nan 0.000 0.419 300 E N 1.692 121.937 120.200 0.075 0.000 2.021 300 E HA -0.175 4.175 4.350 -0.001 0.000 0.200 300 E C 2.203 178.841 176.600 0.062 0.000 1.015 300 E CA 2.410 58.846 56.400 0.060 0.000 0.824 300 E CB -0.948 28.784 29.700 0.052 0.000 0.762 300 E HN 0.424 nan 8.360 nan 0.000 0.454 301 T N -0.213 114.375 114.554 0.058 0.000 2.684 301 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 301 T C 1.957 176.697 174.700 0.066 0.000 1.036 301 T CA 2.105 64.234 62.100 0.048 0.000 1.148 301 T CB -0.912 67.971 68.868 0.025 0.000 0.863 301 T HN 0.259 nan 8.240 nan 0.000 0.436 302 T N 1.740 116.348 114.554 0.090 0.000 2.684 302 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 302 T C 2.336 177.117 174.700 0.134 0.000 1.036 302 T CA 1.546 63.720 62.100 0.122 0.000 1.148 302 T CB -0.588 68.368 68.868 0.146 0.000 0.863 302 T HN 0.448 nan 8.240 nan 0.000 0.436 303 S N 0.753 116.521 115.700 0.113 0.000 2.353 303 S HA -0.186 4.283 4.470 -0.001 0.000 0.222 303 S C 2.232 176.890 174.600 0.096 0.000 1.035 303 S CA 2.118 60.373 58.200 0.091 0.000 1.025 303 S CB -0.959 62.273 63.200 0.052 0.000 0.902 303 S HN 0.542 nan 8.310 nan 0.000 0.440 304 T N 1.290 115.900 114.554 0.093 0.000 2.759 304 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 304 T C 1.900 176.704 174.700 0.173 0.000 1.042 304 T CA 1.865 64.033 62.100 0.113 0.000 1.140 304 T CB -0.915 68.013 68.868 0.101 0.000 0.864 304 T HN 0.544 nan 8.240 nan 0.000 0.455 305 T N 2.245 116.888 114.554 0.149 0.000 2.746 305 T HA 0.054 4.404 4.350 -0.001 0.000 0.267 305 T C 1.963 176.771 174.700 0.181 0.000 1.039 305 T CA 0.840 63.033 62.100 0.154 0.000 1.142 305 T CB -0.385 68.540 68.868 0.094 0.000 0.866 305 T HN 0.263 nan 8.240 nan 0.000 0.444 306 L N 0.341 121.668 121.223 0.174 0.000 2.056 306 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 306 L C 2.891 179.875 176.870 0.191 0.000 1.078 306 L CA 1.218 56.168 54.840 0.183 0.000 0.749 306 L CB -0.450 41.720 42.059 0.186 0.000 0.901 306 L HN 0.115 nan 8.230 nan 0.000 0.433 307 R N -0.648 119.963 120.500 0.185 0.000 2.081 307 R HA -0.224 4.115 4.340 -0.001 0.000 0.235 307 R C 2.394 178.854 176.300 0.268 0.000 1.131 307 R CA 1.762 57.994 56.100 0.220 0.000 0.960 307 R CB -0.414 29.972 30.300 0.144 0.000 0.856 307 R HN 0.345 nan 8.270 nan 0.000 0.436 308 Y N 0.059 120.424 120.300 0.109 0.000 2.242 308 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 308 Y C 2.301 178.178 175.900 -0.038 0.000 1.137 308 Y CA 0.780 58.903 58.100 0.037 0.000 1.181 308 Y CB 0.055 38.549 38.460 0.058 0.000 0.989 308 Y HN 0.274 nan 8.280 nan 0.000 0.527 309 A N 0.211 123.156 122.820 0.208 0.000 1.877 309 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 309 A C 2.112 179.715 177.584 0.032 0.000 1.186 309 A CA 1.569 53.658 52.037 0.088 0.000 0.620 309 A CB -1.024 18.047 19.000 0.118 0.000 0.822 309 A HN 0.509 nan 8.150 nan 0.000 0.443 310 L N -1.034 120.235 121.223 0.077 0.000 2.083 310 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 310 L C 2.571 179.344 176.870 -0.162 0.000 1.083 310 L CA 1.107 55.969 54.840 0.036 0.000 0.752 310 L CB -0.611 41.551 42.059 0.172 0.000 0.899 310 L HN 0.469 nan 8.230 nan 0.000 0.433 311 L N 0.097 121.111 121.223 -0.349 0.000 2.017 311 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 311 L C 2.327 178.967 176.870 -0.384 0.000 1.073 311 L CA 1.725 56.130 54.840 -0.725 0.000 0.745 311 L CB -0.414 41.128 42.059 -0.861 0.000 0.894 311 L HN 0.086 nan 8.230 nan 0.000 0.432 312 L N -1.256 119.805 121.223 -0.270 0.000 2.083 312 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 312 L C 2.474 179.202 176.870 -0.237 0.000 1.083 312 L CA 1.068 55.672 54.840 -0.392 0.000 0.752 312 L CB -0.484 41.085 42.059 -0.818 0.000 0.899 312 L HN 0.303 nan 8.230 nan 0.000 0.433 313 L N -0.828 120.305 121.223 -0.149 0.000 2.141 313 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 313 L C 2.434 179.270 176.870 -0.056 0.000 1.094 313 L CA 0.937 55.759 54.840 -0.029 0.000 0.763 313 L CB -0.291 41.778 42.059 0.016 0.000 0.908 313 L HN 0.293 nan 8.230 nan 0.000 0.437 314 L N -0.220 120.915 121.223 -0.146 0.000 2.072 314 L HA -0.199 4.141 4.340 -0.001 0.000 0.205 314 L C 2.633 179.390 176.870 -0.188 0.000 1.079 314 L CA 1.053 55.793 54.840 -0.166 0.000 0.752 314 L CB -0.249 41.670 42.059 -0.232 0.000 0.906 314 L HN 0.176 nan 8.230 nan 0.000 0.436 315 K N -0.479 119.756 120.400 -0.275 0.000 2.211 315 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 315 K C 0.432 176.677 176.600 -0.592 0.000 1.050 315 K CA 1.170 57.194 56.287 -0.440 0.000 0.945 315 K CB 0.061 32.228 32.500 -0.555 0.000 0.732 315 K HN 0.320 nan 8.250 nan 0.000 0.451 316 H N 0.118 119.146 119.070 -0.070 0.000 2.418 316 H HA 0.187 4.742 4.556 -0.001 0.000 0.238 316 H C -2.117 173.230 175.328 0.033 0.000 1.403 316 H CA -1.838 54.218 56.048 0.013 0.000 1.419 316 H CB 1.317 31.137 29.762 0.097 0.000 1.463 316 H HN 0.168 nan 8.280 nan 0.000 0.515 317 P HA -0.137 nan 4.420 nan 0.000 0.222 317 P C 1.353 178.706 177.300 0.087 0.000 1.147 317 P CA 0.853 63.990 63.100 0.061 0.000 0.790 317 P CB 0.757 32.468 31.700 0.019 0.000 0.780 318 E N -0.042 120.221 120.200 0.104 0.000 2.110 318 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 318 E C 2.031 178.701 176.600 0.116 0.000 0.988 318 E CA 0.978 57.432 56.400 0.091 0.000 0.804 318 E CB -0.473 29.283 29.700 0.094 0.000 0.745 318 E HN -0.048 nan 8.360 nan 0.000 0.458 319 V N 0.181 120.213 119.914 0.196 0.000 2.307 319 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 319 V C 2.236 178.502 176.094 0.288 0.000 1.045 319 V CA 2.145 64.624 62.300 0.299 0.000 1.024 319 V CB -0.689 31.335 31.823 0.334 0.000 0.651 319 V HN 0.368 nan 8.190 nan 0.000 0.449 320 T N 0.561 115.236 114.554 0.201 0.000 2.720 320 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 320 T C 2.058 176.831 174.700 0.121 0.000 1.037 320 T CA 1.669 63.862 62.100 0.155 0.000 1.144 320 T CB -0.457 68.473 68.868 0.103 0.000 0.864 320 T HN 0.566 nan 8.240 nan 0.000 0.444 321 A N 1.714 124.585 122.820 0.085 0.000 1.933 321 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 321 A C 2.274 179.867 177.584 0.014 0.000 1.175 321 A CA 1.438 53.501 52.037 0.044 0.000 0.628 321 A CB -0.381 18.635 19.000 0.027 0.000 0.814 321 A HN 0.438 nan 8.150 nan 0.000 0.444 322 K N -0.477 119.908 120.400 -0.024 0.000 2.097 322 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 322 K C 1.873 178.451 176.600 -0.036 0.000 1.050 322 K CA 1.222 57.395 56.287 -0.189 0.000 0.938 322 K CB -0.313 31.786 32.500 -0.668 0.000 0.718 322 K HN 0.323 nan 8.250 nan 0.000 0.442 323 V N 1.742 121.768 119.914 0.188 0.000 2.343 323 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 323 V C 2.197 178.373 176.094 0.137 0.000 1.051 323 V CA 1.720 64.178 62.300 0.262 0.000 1.036 323 V CB -0.428 31.546 31.823 0.252 0.000 0.654 323 V HN 0.346 nan 8.190 nan 0.000 0.451 324 Q N -0.581 119.276 119.800 0.095 0.000 2.167 324 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 324 Q C 2.265 178.292 176.000 0.046 0.000 0.970 324 Q CA 1.433 57.275 55.803 0.064 0.000 0.855 324 Q CB -0.081 28.691 28.738 0.056 0.000 0.911 324 Q HN 0.702 nan 8.270 nan 0.000 0.438 325 E N 0.534 120.753 120.200 0.031 0.000 2.106 325 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 325 E C 1.737 178.357 176.600 0.034 0.000 0.984 325 E CA 0.842 57.251 56.400 0.016 0.000 0.806 325 E CB 0.058 29.748 29.700 -0.016 0.000 0.750 325 E HN 0.326 nan 8.360 nan 0.000 0.458 326 E N 0.590 120.825 120.200 0.059 0.000 2.072 326 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 326 E C 2.043 178.700 176.600 0.095 0.000 0.985 326 E CA 0.611 57.068 56.400 0.094 0.000 0.801 326 E CB 0.071 29.864 29.700 0.156 0.000 0.750 326 E HN 0.205 nan 8.360 nan 0.000 0.452 327 I N 1.056 121.675 120.570 0.081 0.000 2.226 327 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 327 I C 2.539 178.686 176.117 0.050 0.000 1.100 327 I CA 0.889 62.226 61.300 0.061 0.000 1.374 327 I CB -0.160 37.862 38.000 0.036 0.000 1.057 327 I HN 0.114 nan 8.210 nan 0.000 0.413 328 E N 0.762 120.986 120.200 0.040 0.000 2.085 328 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 328 E C 2.249 178.868 176.600 0.032 0.000 0.994 328 E CA 1.358 57.776 56.400 0.030 0.000 0.801 328 E CB -0.136 29.578 29.700 0.023 0.000 0.743 328 E HN 0.435 nan 8.360 nan 0.000 0.453 329 R N 0.006 120.530 120.500 0.039 0.000 2.100 329 R HA -0.023 4.316 4.340 -0.001 0.000 0.220 329 R C 2.174 178.502 176.300 0.046 0.000 1.091 329 R CA 0.911 57.033 56.100 0.037 0.000 0.986 329 R CB 0.119 30.440 30.300 0.035 0.000 0.888 329 R HN -0.031 nan 8.270 nan 0.000 0.444 330 V N 0.896 120.852 119.914 0.070 0.000 2.500 330 V HA 0.124 4.243 4.120 -0.001 0.000 0.243 330 V C 1.198 177.343 176.094 0.086 0.000 1.039 330 V CA 0.896 63.250 62.300 0.091 0.000 1.053 330 V CB 0.089 32.001 31.823 0.148 0.000 0.695 330 V HN 0.158 nan 8.190 nan 0.000 0.463 331 I N -0.298 120.318 120.570 0.078 0.000 2.562 331 I HA 0.557 4.727 4.170 -0.001 0.000 0.301 331 I C 1.045 177.187 176.117 0.041 0.000 1.003 331 I CA -0.322 61.016 61.300 0.064 0.000 1.127 331 I CB 1.521 39.559 38.000 0.063 0.000 1.304 331 I HN 0.182 nan 8.210 nan 0.000 0.446 332 G N 2.716 111.535 108.800 0.032 0.000 2.479 332 G HA2 0.089 4.048 3.960 -0.001 0.000 0.275 332 G HA3 0.089 4.048 3.960 -0.001 0.000 0.275 332 G C 0.544 175.451 174.900 0.011 0.000 1.421 332 G CA -0.161 44.951 45.100 0.020 0.000 1.059 332 G HN 0.728 nan 8.290 nan 0.000 0.535 333 R N -1.166 119.335 120.500 0.003 0.000 2.397 333 R HA 0.207 4.546 4.340 -0.001 0.000 0.241 333 R C 1.536 177.828 176.300 -0.014 0.000 0.914 333 R CA 0.272 56.367 56.100 -0.009 0.000 1.071 333 R CB -0.095 30.198 30.300 -0.012 0.000 1.116 333 R HN 0.646 nan 8.270 nan 0.000 0.524 334 N N 0.303 119.001 118.700 -0.003 0.000 2.308 334 N HA 0.003 4.743 4.740 -0.001 0.000 0.224 334 N C -0.335 175.177 175.510 0.003 0.000 1.024 334 N CA -0.187 52.862 53.050 -0.002 0.000 1.118 334 N CB -0.173 38.316 38.487 0.004 0.000 1.399 334 N HN 0.054 nan 8.380 nan 0.000 0.594 335 R N 1.825 122.332 120.500 0.012 0.000 2.802 335 R HA 0.030 4.369 4.340 -0.001 0.000 0.264 335 R C -0.259 176.054 176.300 0.021 0.000 0.996 335 R CA -0.021 56.090 56.100 0.019 0.000 1.123 335 R CB 0.031 30.347 30.300 0.028 0.000 0.996 335 R HN 0.239 nan 8.270 nan 0.000 0.444 336 S N 1.747 117.463 115.700 0.027 0.000 2.610 336 S HA 0.415 4.885 4.470 -0.001 0.000 0.273 336 S C -2.235 172.392 174.600 0.044 0.000 1.274 336 S CA -1.434 56.784 58.200 0.030 0.000 1.023 336 S CB 1.330 64.552 63.200 0.036 0.000 0.962 336 S HN 0.586 nan 8.310 nan 0.000 0.523 337 P HA 0.338 nan 4.420 nan 0.000 0.270 337 P C -0.492 176.873 177.300 0.109 0.000 1.223 337 P CA -0.533 62.609 63.100 0.069 0.000 0.785 337 P CB 0.220 31.915 31.700 -0.009 0.000 0.923 338 C N 0.633 120.036 119.300 0.172 0.000 3.236 338 C HA 0.458 4.917 4.460 -0.001 0.000 0.312 338 C C 1.489 176.588 174.990 0.182 0.000 1.374 338 C CA -0.775 58.328 59.018 0.141 0.000 1.455 338 C CB 0.488 28.278 27.740 0.083 0.000 1.834 338 C HN 0.373 nan 8.230 nan 0.000 0.460 339 M N 0.810 120.448 119.600 0.064 0.000 2.202 339 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 339 M C 2.060 178.268 176.300 -0.155 0.000 1.063 339 M CA 1.623 56.875 55.300 -0.080 0.000 1.097 339 M CB -1.437 31.095 32.600 -0.113 0.000 1.382 339 M HN 0.864 nan 8.290 nan 0.000 0.413 340 Q N 0.089 119.851 119.800 -0.063 0.000 2.291 340 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 340 Q C 1.112 177.043 176.000 -0.115 0.000 0.976 340 Q CA 0.963 56.717 55.803 -0.082 0.000 0.875 340 Q CB -0.039 28.700 28.738 0.001 0.000 0.927 340 Q HN 0.541 nan 8.270 nan 0.000 0.450 341 D N -0.149 120.250 120.400 -0.002 0.000 2.277 341 D HA -0.100 4.540 4.640 -0.001 0.000 0.208 341 D C 1.618 177.905 176.300 -0.020 0.000 0.962 341 D CA 0.489 54.547 54.000 0.097 0.000 0.865 341 D CB -0.082 40.882 40.800 0.274 0.000 0.939 341 D HN 0.177 nan 8.370 nan 0.000 0.510 342 R N 1.139 121.431 120.500 -0.348 0.000 2.091 342 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 342 R C 2.204 178.278 176.300 -0.376 0.000 1.136 342 R CA 1.766 57.487 56.100 -0.631 0.000 0.959 342 R CB -0.021 29.547 30.300 -1.221 0.000 0.856 342 R HN 0.163 nan 8.270 nan 0.000 0.437 343 S N -0.496 114.947 115.700 -0.428 0.000 2.447 343 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 343 S C 1.066 175.531 174.600 -0.224 0.000 1.006 343 S CA 0.775 58.761 58.200 -0.357 0.000 0.957 343 S CB -0.220 62.747 63.200 -0.388 0.000 0.773 343 S HN 0.463 nan 8.310 nan 0.000 0.507 344 H N 0.360 119.430 119.070 0.000 0.000 2.529 344 H HA 0.455 5.011 4.556 -0.001 0.000 0.277 344 H C -0.049 175.330 175.328 0.084 0.000 1.004 344 H CA -0.015 56.059 56.048 0.044 0.000 1.167 344 H CB -0.179 29.611 29.762 0.047 0.000 1.445 344 H HN 0.494 nan 8.280 nan 0.000 0.554 345 M N 2.012 121.703 119.600 0.152 0.000 2.944 345 M HA 0.176 4.655 4.480 -0.001 0.000 0.235 345 M C -1.851 174.558 176.300 0.182 0.000 1.188 345 M CA -1.450 53.973 55.300 0.206 0.000 0.688 345 M CB 2.094 34.874 32.600 0.300 0.000 1.406 345 M HN -0.136 nan 8.290 nan 0.000 0.479 346 P HA -0.223 nan 4.420 nan 0.000 0.216 346 P C 1.111 178.578 177.300 0.279 0.000 1.150 346 P CA 1.597 64.836 63.100 0.232 0.000 0.837 346 P CB 0.146 31.991 31.700 0.241 0.000 0.786 347 Y N 1.505 121.909 120.300 0.173 0.000 2.109 347 Y HA -0.151 4.398 4.550 -0.001 0.000 0.285 347 Y C 2.545 178.545 175.900 0.166 0.000 1.131 347 Y CA 2.396 60.590 58.100 0.156 0.000 1.121 347 Y CB -1.161 37.371 38.460 0.120 0.000 0.987 347 Y HN -0.108 nan 8.280 nan 0.000 0.495 348 T N -0.007 114.684 114.554 0.228 0.000 2.699 348 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 348 T C 1.513 176.307 174.700 0.156 0.000 1.036 348 T CA 1.721 63.929 62.100 0.180 0.000 1.147 348 T CB -0.500 68.522 68.868 0.257 0.000 0.862 348 T HN 0.369 nan 8.240 nan 0.000 0.446 349 D N 0.961 121.465 120.400 0.174 0.000 2.144 349 D HA -0.020 4.620 4.640 -0.001 0.000 0.199 349 D C 2.235 178.642 176.300 0.178 0.000 0.984 349 D CA 1.197 55.257 54.000 0.100 0.000 0.834 349 D CB -0.339 40.348 40.800 -0.187 0.000 0.955 349 D HN 0.380 nan 8.370 nan 0.000 0.465 350 A N -0.099 122.825 122.820 0.173 0.000 1.898 350 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 350 A C 2.581 180.133 177.584 -0.053 0.000 1.181 350 A CA 1.368 53.482 52.037 0.127 0.000 0.620 350 A CB -0.714 18.306 19.000 0.033 0.000 0.819 350 A HN 0.184 nan 8.150 nan 0.000 0.442 351 V N -0.348 119.468 119.914 -0.163 0.000 2.287 351 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 351 V C 2.584 178.702 176.094 0.040 0.000 1.053 351 V CA 2.076 64.310 62.300 -0.109 0.000 1.027 351 V CB -0.779 31.006 31.823 -0.064 0.000 0.646 351 V HN 0.374 nan 8.190 nan 0.000 0.447 352 V N -0.586 119.363 119.914 0.058 0.000 2.295 352 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 352 V C 2.382 178.463 176.094 -0.022 0.000 1.049 352 V CA 2.124 64.459 62.300 0.058 0.000 1.024 352 V CB -0.893 30.978 31.823 0.079 0.000 0.648 352 V HN 0.622 nan 8.190 nan 0.000 0.447 353 H N -0.466 118.460 119.070 -0.240 0.000 2.352 353 H HA -0.199 4.357 4.556 -0.001 0.000 0.299 353 H C 2.446 177.536 175.328 -0.396 0.000 1.097 353 H CA 2.023 57.707 56.048 -0.608 0.000 1.311 353 H CB 0.123 28.964 29.762 -1.534 0.000 1.377 353 H HN 0.423 nan 8.280 nan 0.000 0.504 354 E N 0.930 121.045 120.200 -0.143 0.000 2.204 354 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 354 E C 2.291 179.002 176.600 0.184 0.000 0.989 354 E CA 0.526 56.954 56.400 0.046 0.000 0.824 354 E CB -0.151 29.452 29.700 -0.161 0.000 0.756 354 E HN 0.119 nan 8.360 nan 0.000 0.477 355 V N 0.678 120.737 119.914 0.241 0.000 2.307 355 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 355 V C 2.344 178.516 176.094 0.131 0.000 1.045 355 V CA 2.064 64.518 62.300 0.257 0.000 1.024 355 V CB -0.495 31.428 31.823 0.166 0.000 0.651 355 V HN 0.339 nan 8.190 nan 0.000 0.449 356 Q N -0.496 119.365 119.800 0.101 0.000 2.124 356 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 356 Q C 2.494 178.514 176.000 0.032 0.000 0.977 356 Q CA 1.530 57.348 55.803 0.026 0.000 0.850 356 Q CB -0.228 28.517 28.738 0.013 0.000 0.901 356 Q HN 0.507 nan 8.270 nan 0.000 0.429 357 R N -0.015 120.583 120.500 0.164 0.000 2.062 357 R HA -0.182 4.158 4.340 -0.001 0.000 0.231 357 R C 2.190 178.550 176.300 0.100 0.000 1.136 357 R CA 1.351 57.527 56.100 0.127 0.000 0.948 357 R CB -0.396 29.999 30.300 0.159 0.000 0.845 357 R HN 0.277 nan 8.270 nan 0.000 0.430 358 Y N 2.189 122.469 120.300 -0.033 0.000 2.097 358 Y HA -0.257 4.292 4.550 -0.001 0.000 0.282 358 Y C 2.193 178.094 175.900 0.003 0.000 1.152 358 Y CA 2.349 60.421 58.100 -0.046 0.000 1.136 358 Y CB -0.299 38.174 38.460 0.021 0.000 0.975 358 Y HN 0.221 nan 8.280 nan 0.000 0.498 359 I N -1.651 118.838 120.570 -0.136 0.000 2.493 359 I HA -0.137 4.032 4.170 -0.001 0.000 0.254 359 I C 0.664 176.682 176.117 -0.166 0.000 1.160 359 I CA 1.539 62.646 61.300 -0.321 0.000 1.445 359 I CB -0.765 36.972 38.000 -0.439 0.000 1.086 359 I HN 0.242 nan 8.210 nan 0.000 0.433 360 D N 0.800 121.136 120.400 -0.108 0.000 2.735 360 D HA -0.201 4.439 4.640 -0.001 0.000 0.235 360 D C 0.663 176.904 176.300 -0.099 0.000 1.175 360 D CA 0.344 54.266 54.000 -0.130 0.000 0.683 360 D CB -0.761 39.895 40.800 -0.240 0.000 1.008 360 D HN 0.341 nan 8.370 nan 0.000 0.416 361 L N 0.160 121.335 121.223 -0.080 0.000 2.081 361 L HA -0.003 4.336 4.340 -0.001 0.000 0.212 361 L C 1.391 178.241 176.870 -0.035 0.000 1.080 361 L CA 1.551 56.370 54.840 -0.035 0.000 0.754 361 L CB -0.139 41.900 42.059 -0.033 0.000 0.893 361 L HN 0.534 nan 8.230 nan 0.000 0.433 362 L N -0.525 120.659 121.223 -0.065 0.000 2.495 362 L HA 0.208 4.547 4.340 -0.001 0.000 0.248 362 L C -1.515 175.330 176.870 -0.041 0.000 1.229 362 L CA -1.239 53.576 54.840 -0.042 0.000 0.942 362 L CB 0.966 42.988 42.059 -0.062 0.000 1.242 362 L HN -0.049 nan 8.230 nan 0.000 0.484 363 P HA -0.198 nan 4.420 nan 0.000 0.218 363 P C 1.091 178.400 177.300 0.016 0.000 1.152 363 P CA 1.537 64.625 63.100 -0.020 0.000 0.857 363 P CB 0.156 31.860 31.700 0.008 0.000 0.787 364 T N -6.404 108.179 114.554 0.048 0.000 3.331 364 T HA 0.492 4.842 4.350 -0.001 0.000 0.282 364 T C 0.542 175.217 174.700 -0.042 0.000 1.010 364 T CA 0.083 62.200 62.100 0.027 0.000 0.928 364 T CB -0.445 68.469 68.868 0.077 0.000 1.154 364 T HN 0.070 nan 8.240 nan 0.000 0.516 365 S N 0.253 115.925 115.700 -0.046 0.000 3.927 365 S HA -0.203 4.266 4.470 -0.001 0.000 0.618 365 S C -0.231 174.288 174.600 -0.135 0.000 2.201 365 S CA 0.975 59.130 58.200 -0.075 0.000 4.160 365 S CB -1.147 62.027 63.200 -0.042 0.000 0.266 365 S HN 0.644 nan 8.310 nan 0.000 0.760 366 L N 2.598 123.700 121.223 -0.202 0.000 2.341 366 L HA 0.662 5.002 4.340 -0.001 0.000 0.267 366 L C -2.268 174.390 176.870 -0.353 0.000 1.009 366 L CA -1.757 52.909 54.840 -0.289 0.000 0.819 366 L CB 1.114 42.983 42.059 -0.318 0.000 1.323 366 L HN 0.418 nan 8.230 nan 0.000 0.425 367 P HA 0.173 nan 4.420 nan 0.000 0.271 367 P C -0.912 176.163 177.300 -0.374 0.000 1.216 367 P CA 0.100 63.036 63.100 -0.273 0.000 0.771 367 P CB 0.391 31.990 31.700 -0.168 0.000 0.864 368 H N 0.900 119.859 119.070 -0.185 0.000 2.630 368 H HA 0.808 5.363 4.556 -0.001 0.000 0.343 368 H C -0.399 174.801 175.328 -0.213 0.000 1.232 368 H CA -0.653 55.284 56.048 -0.185 0.000 1.294 368 H CB 2.017 31.716 29.762 -0.105 0.000 1.746 368 H HN 0.413 nan 8.280 nan 0.000 0.593 369 A N 0.912 123.692 122.820 -0.068 0.000 2.540 369 A HA 0.377 4.696 4.320 -0.001 0.000 0.297 369 A C -0.646 176.788 177.584 -0.249 0.000 1.056 369 A CA -0.679 51.247 52.037 -0.186 0.000 0.700 369 A CB 0.650 19.520 19.000 -0.217 0.000 1.280 369 A HN 0.431 nan 8.150 nan 0.000 0.398 370 V N 1.094 120.799 119.914 -0.348 0.000 2.637 370 V HA 0.361 4.481 4.120 -0.001 0.000 0.296 370 V C 1.118 177.028 176.094 -0.306 0.000 1.046 370 V CA 0.915 62.932 62.300 -0.472 0.000 1.066 370 V CB 0.488 31.959 31.823 -0.587 0.000 0.968 370 V HN 0.892 nan 8.190 nan 0.000 0.483 371 T N 2.994 117.381 114.554 -0.277 0.000 2.915 371 T HA 0.025 4.375 4.350 -0.001 0.000 0.269 371 T C 0.580 175.195 174.700 -0.141 0.000 1.071 371 T CA 1.621 63.616 62.100 -0.174 0.000 1.132 371 T CB -0.393 68.403 68.868 -0.121 0.000 0.878 371 T HN 1.158 nan 8.240 nan 0.000 0.479 372 C N -0.344 118.859 119.300 -0.162 0.000 3.306 372 C HA 0.572 5.031 4.460 -0.001 0.000 0.335 372 C C -1.565 173.352 174.990 -0.123 0.000 1.382 372 C CA -2.034 56.915 59.018 -0.115 0.000 1.254 372 C CB 0.672 28.366 27.740 -0.077 0.000 1.555 372 C HN 0.108 nan 8.230 nan 0.000 0.463 373 D N 0.754 121.105 120.400 -0.081 0.000 2.533 373 D HA 0.487 5.126 4.640 -0.001 0.000 0.236 373 D C -0.285 175.984 176.300 -0.051 0.000 1.137 373 D CA 1.034 54.997 54.000 -0.062 0.000 0.867 373 D CB 0.383 41.163 40.800 -0.033 0.000 1.170 373 D HN 0.675 nan 8.370 nan 0.000 0.474 374 I N 1.204 121.750 120.570 -0.040 0.000 3.006 374 I HA 0.291 4.460 4.170 -0.001 0.000 0.306 374 I C -1.457 174.703 176.117 0.073 0.000 1.250 374 I CA -0.859 60.443 61.300 0.003 0.000 0.996 374 I CB 1.998 39.972 38.000 -0.043 0.000 1.261 374 I HN 0.093 nan 8.210 nan 0.000 0.442 375 K N 4.768 125.236 120.400 0.113 0.000 2.339 375 K HA 0.435 4.754 4.320 -0.001 0.000 0.264 375 K C -1.890 174.852 176.600 0.236 0.000 0.986 375 K CA -0.488 55.885 56.287 0.142 0.000 0.866 375 K CB 0.959 33.501 32.500 0.070 0.000 1.103 375 K HN 0.468 nan 8.250 nan 0.000 0.441 376 F N 4.431 124.458 119.950 0.128 0.000 2.460 376 F HA 0.328 4.854 4.527 -0.001 0.000 0.341 376 F C 0.136 176.016 175.800 0.133 0.000 1.130 376 F CA -0.541 57.558 58.000 0.164 0.000 0.962 376 F CB 0.757 39.926 39.000 0.281 0.000 1.171 376 F HN 0.549 nan 8.300 nan 0.000 0.436 377 R N 4.857 125.084 120.500 -0.456 0.000 3.516 377 R HA -0.345 3.994 4.340 -0.001 0.000 0.271 377 R C 0.275 176.313 176.300 -0.436 0.000 1.098 377 R CA 1.007 56.858 56.100 -0.415 0.000 0.732 377 R CB -2.242 27.842 30.300 -0.360 0.000 1.152 377 R HN 1.056 nan 8.270 nan 0.000 0.455 378 N N -1.896 116.621 118.700 -0.306 0.000 2.901 378 N HA -0.226 4.514 4.740 -0.001 0.000 0.248 378 N C -0.993 174.288 175.510 -0.382 0.000 1.044 378 N CA 1.366 54.217 53.050 -0.333 0.000 0.847 378 N CB -0.557 37.696 38.487 -0.390 0.000 1.127 378 N HN 0.466 nan 8.380 nan 0.000 0.562 379 Y N 0.216 120.564 120.300 0.080 0.000 2.509 379 Y HA 0.591 5.140 4.550 -0.001 0.000 0.341 379 Y C 0.316 176.279 175.900 0.105 0.000 1.038 379 Y CA -1.224 56.936 58.100 0.101 0.000 1.089 379 Y CB 1.446 39.994 38.460 0.146 0.000 1.241 379 Y HN 0.015 nan 8.280 nan 0.000 0.468 380 L N 3.850 125.223 121.223 0.250 0.000 2.313 380 L HA 0.689 5.028 4.340 -0.001 0.000 0.283 380 L C -1.566 175.375 176.870 0.120 0.000 1.013 380 L CA -0.640 54.288 54.840 0.146 0.000 0.816 380 L CB 0.878 42.996 42.059 0.098 0.000 1.236 380 L HN 0.515 nan 8.230 nan 0.000 0.419 381 I N 7.178 127.791 120.570 0.071 0.000 2.411 381 I HA 0.431 4.600 4.170 -0.001 0.000 0.284 381 I C -2.161 173.923 176.117 -0.055 0.000 1.012 381 I CA -1.790 59.510 61.300 -0.001 0.000 1.119 381 I CB 1.985 39.966 38.000 -0.033 0.000 1.261 381 I HN 0.550 nan 8.210 nan 0.000 0.448 382 P HA 0.023 nan 4.420 nan 0.000 0.272 382 P C -0.596 176.638 177.300 -0.109 0.000 1.223 382 P CA -0.509 62.550 63.100 -0.067 0.000 0.784 382 P CB 0.877 32.549 31.700 -0.047 0.000 0.923 383 K N 1.353 121.690 120.400 -0.105 0.000 2.543 383 K HA 0.022 4.341 4.320 -0.001 0.000 0.279 383 K C 1.191 177.711 176.600 -0.134 0.000 1.001 383 K CA 1.299 57.511 56.287 -0.126 0.000 1.088 383 K CB -0.906 31.537 32.500 -0.095 0.000 0.863 383 K HN 0.817 nan 8.250 nan 0.000 0.488 384 G N 2.564 111.264 108.800 -0.166 0.000 2.179 384 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 384 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 384 G C 0.143 174.931 174.900 -0.186 0.000 0.977 384 G CA 0.428 45.427 45.100 -0.168 0.000 0.641 384 G HN 0.698 nan 8.290 nan 0.000 0.533 385 T N 2.539 116.979 114.554 -0.189 0.000 2.902 385 T HA 0.424 4.773 4.350 -0.001 0.000 0.301 385 T C 0.830 175.394 174.700 -0.227 0.000 1.012 385 T CA 0.896 62.878 62.100 -0.196 0.000 1.151 385 T CB 0.961 69.723 68.868 -0.176 0.000 0.946 385 T HN 0.285 nan 8.240 nan 0.000 0.542 386 T N 5.302 119.699 114.554 -0.262 0.000 2.888 386 T HA 0.246 4.595 4.350 -0.001 0.000 0.301 386 T C 0.336 174.903 174.700 -0.223 0.000 1.001 386 T CA -0.302 61.623 62.100 -0.293 0.000 1.147 386 T CB 0.035 68.623 68.868 -0.466 0.000 0.931 386 T HN 0.305 nan 8.240 nan 0.000 0.541 387 I N 4.106 124.584 120.570 -0.152 0.000 2.406 387 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 387 I C -0.128 175.953 176.117 -0.061 0.000 0.999 387 I CA -0.715 60.536 61.300 -0.083 0.000 1.124 387 I CB 1.476 39.492 38.000 0.027 0.000 1.289 387 I HN 0.472 nan 8.210 nan 0.000 0.441 388 L N 6.178 127.348 121.223 -0.088 0.000 2.265 388 L HA 0.443 4.782 4.340 -0.001 0.000 0.289 388 L C -0.326 176.508 176.870 -0.059 0.000 1.033 388 L CA -0.718 54.080 54.840 -0.071 0.000 0.814 388 L CB 1.569 43.591 42.059 -0.062 0.000 1.203 388 L HN 0.328 nan 8.230 nan 0.000 0.423 389 I N 2.618 123.176 120.570 -0.020 0.000 2.325 389 I HA 0.055 4.225 4.170 -0.001 0.000 0.291 389 I C 0.773 176.884 176.117 -0.011 0.000 1.019 389 I CA 0.136 61.418 61.300 -0.029 0.000 1.302 389 I CB 1.422 39.426 38.000 0.007 0.000 1.401 389 I HN 0.471 nan 8.210 nan 0.000 0.485 390 S N 7.116 122.813 115.700 -0.004 0.000 2.681 390 S HA 0.278 4.748 4.470 -0.001 0.000 0.313 390 S C 1.315 175.904 174.600 -0.018 0.000 1.137 390 S CA -0.561 57.655 58.200 0.026 0.000 1.045 390 S CB -0.134 63.133 63.200 0.113 0.000 1.208 390 S HN 0.527 nan 8.310 nan 0.000 0.523 391 L N 3.533 124.746 121.223 -0.017 0.000 2.275 391 L HA -0.061 4.278 4.340 -0.001 0.000 0.215 391 L C 2.498 179.349 176.870 -0.031 0.000 1.119 391 L CA 1.019 55.845 54.840 -0.023 0.000 0.790 391 L CB -0.864 41.169 42.059 -0.043 0.000 0.919 391 L HN 0.558 nan 8.230 nan 0.000 0.443 392 T N -0.603 113.911 114.554 -0.068 0.000 2.746 392 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 392 T C 2.042 176.711 174.700 -0.052 0.000 1.039 392 T CA 1.680 63.686 62.100 -0.156 0.000 1.142 392 T CB -0.273 68.500 68.868 -0.159 0.000 0.866 392 T HN 0.525 nan 8.240 nan 0.000 0.444 393 S N 0.945 116.614 115.700 -0.052 0.000 2.507 393 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 393 S C 1.938 176.585 174.600 0.078 0.000 0.988 393 S CA 0.454 58.590 58.200 -0.107 0.000 0.944 393 S CB -0.553 62.227 63.200 -0.700 0.000 0.762 393 S HN 0.339 nan 8.310 nan 0.000 0.526 394 V N 0.475 120.482 119.914 0.154 0.000 2.581 394 V HA 0.164 4.283 4.120 -0.001 0.000 0.240 394 V C 2.162 178.558 176.094 0.503 0.000 1.054 394 V CA 0.536 63.048 62.300 0.352 0.000 1.076 394 V CB -0.523 31.460 31.823 0.268 0.000 0.748 394 V HN 0.334 nan 8.190 nan 0.000 0.474 395 L N -0.108 121.323 121.223 0.346 0.000 2.201 395 L HA -0.037 4.302 4.340 -0.001 0.000 0.212 395 L C 1.793 178.931 176.870 0.446 0.000 1.105 395 L CA 1.833 56.889 54.840 0.360 0.000 0.775 395 L CB -0.987 41.191 42.059 0.198 0.000 0.913 395 L HN 0.464 nan 8.230 nan 0.000 0.440 396 H N -1.746 117.433 119.070 0.181 0.000 2.469 396 H HA 0.117 4.672 4.556 -0.001 0.000 0.286 396 H C -0.097 175.367 175.328 0.227 0.000 1.106 396 H CA -0.565 55.580 56.048 0.161 0.000 1.055 396 H CB 0.581 30.387 29.762 0.074 0.000 1.618 396 H HN 0.161 nan 8.280 nan 0.000 0.559 397 D N 1.377 122.026 120.400 0.416 0.000 2.434 397 D HA -0.093 4.546 4.640 -0.001 0.000 0.252 397 D C 0.853 177.233 176.300 0.133 0.000 1.185 397 D CA 0.359 54.500 54.000 0.234 0.000 0.886 397 D CB 0.672 41.556 40.800 0.141 0.000 1.148 397 D HN 0.375 nan 8.370 nan 0.000 0.483 398 N N 3.213 121.973 118.700 0.099 0.000 2.289 398 N HA -0.159 4.580 4.740 -0.001 0.000 0.184 398 N C 1.651 177.144 175.510 -0.027 0.000 1.016 398 N CA 0.804 53.891 53.050 0.062 0.000 0.872 398 N CB 0.252 38.781 38.487 0.069 0.000 0.973 398 N HN 0.377 nan 8.380 nan 0.000 0.433 399 K N 0.209 120.543 120.400 -0.111 0.000 2.128 399 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 399 K C 1.733 178.120 176.600 -0.355 0.000 1.050 399 K CA 0.770 56.945 56.287 -0.188 0.000 0.966 399 K CB 0.125 32.528 32.500 -0.163 0.000 0.759 399 K HN -0.018 nan 8.250 nan 0.000 0.454 400 E N -0.210 119.617 120.200 -0.622 0.000 2.107 400 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 400 E C -0.493 175.517 176.600 -0.983 0.000 0.982 400 E CA 1.060 56.836 56.400 -1.039 0.000 0.809 400 E CB 0.179 28.765 29.700 -1.857 0.000 0.756 400 E HN 0.217 nan 8.360 nan 0.000 0.459 401 F N -0.382 119.463 119.950 -0.176 0.000 2.564 401 F HA 0.335 4.862 4.527 -0.001 0.000 0.361 401 F C -1.875 173.969 175.800 0.073 0.000 1.161 401 F CA -2.408 55.614 58.000 0.037 0.000 1.198 401 F CB 1.704 40.769 39.000 0.109 0.000 1.424 401 F HN -0.080 nan 8.300 nan 0.000 0.517 402 P HA -0.272 nan 4.420 nan 0.000 0.226 402 P C -0.001 177.352 177.300 0.089 0.000 1.154 402 P CA 1.722 64.829 63.100 0.012 0.000 0.918 402 P CB 0.135 31.776 31.700 -0.099 0.000 0.790 403 N N -2.359 116.452 118.700 0.185 0.000 2.844 403 N HA 0.130 4.869 4.740 -0.001 0.000 0.268 403 N C -1.895 173.719 175.510 0.173 0.000 1.574 403 N CA -1.325 51.820 53.050 0.157 0.000 0.838 403 N CB 0.795 39.362 38.487 0.134 0.000 1.177 403 N HN 0.210 nan 8.380 nan 0.000 0.495 404 P HA -0.145 nan 4.420 nan 0.000 0.218 404 P C 0.428 177.570 177.300 -0.263 0.000 1.146 404 P CA 1.429 64.484 63.100 -0.077 0.000 0.813 404 P CB 0.592 32.310 31.700 0.030 0.000 0.778 405 E N -1.175 118.994 120.200 -0.052 0.000 2.479 405 E HA 0.184 4.534 4.350 -0.001 0.000 0.193 405 E C 1.050 177.778 176.600 0.213 0.000 1.049 405 E CA 0.085 56.497 56.400 0.020 0.000 0.870 405 E CB -0.106 29.644 29.700 0.084 0.000 0.944 405 E HN 0.438 nan 8.360 nan 0.000 0.492 406 M N 0.409 120.105 119.600 0.160 0.000 2.472 406 M HA 0.301 4.780 4.480 -0.001 0.000 0.331 406 M C -0.476 175.858 176.300 0.055 0.000 1.170 406 M CA -1.033 54.368 55.300 0.169 0.000 1.009 406 M CB 1.563 34.236 32.600 0.123 0.000 1.672 406 M HN -0.116 nan 8.290 nan 0.000 0.453 407 F N 3.039 122.791 119.950 -0.330 0.000 2.444 407 F HA 0.302 4.829 4.527 -0.001 0.000 0.360 407 F C -0.601 174.982 175.800 -0.360 0.000 1.106 407 F CA 0.057 57.708 58.000 -0.583 0.000 1.170 407 F CB 0.266 38.679 39.000 -0.977 0.000 1.113 407 F HN 0.415 nan 8.300 nan 0.000 0.521 408 D N 8.305 128.262 120.400 -0.738 0.000 2.470 408 D HA 0.290 4.929 4.640 -0.001 0.000 0.233 408 D C -2.331 173.720 176.300 -0.415 0.000 1.372 408 D CA -1.948 51.764 54.000 -0.481 0.000 0.994 408 D CB 2.203 42.997 40.800 -0.009 0.000 1.377 408 D HN 0.153 nan 8.370 nan 0.000 0.586 409 P HA -0.159 nan 4.420 nan 0.000 0.218 409 P C 0.970 178.183 177.300 -0.145 0.000 1.146 409 P CA 0.974 63.826 63.100 -0.414 0.000 0.813 409 P CB 0.126 31.483 31.700 -0.572 0.000 0.778 410 H N -2.045 116.982 119.070 -0.071 0.000 2.518 410 H HA -0.115 4.441 4.556 -0.001 0.000 0.292 410 H C 1.839 177.069 175.328 -0.163 0.000 1.068 410 H CA 0.918 56.912 56.048 -0.090 0.000 1.275 410 H CB -0.986 28.710 29.762 -0.110 0.000 1.375 410 H HN 0.428 nan 8.280 nan 0.000 0.563 411 H N -1.084 117.933 119.070 -0.089 0.000 2.489 411 H HA -0.079 4.476 4.556 -0.001 0.000 0.293 411 H C 0.480 175.455 175.328 -0.589 0.000 1.066 411 H CA 0.864 56.770 56.048 -0.237 0.000 1.305 411 H CB 0.104 29.720 29.762 -0.244 0.000 1.386 411 H HN 0.310 nan 8.280 nan 0.000 0.551 412 F N 0.114 120.039 119.950 -0.041 0.000 2.805 412 F HA 0.312 4.838 4.527 -0.001 0.000 0.317 412 F C -0.181 175.385 175.800 -0.390 0.000 1.146 412 F CA -0.028 57.794 58.000 -0.297 0.000 1.265 412 F CB 0.720 39.516 39.000 -0.339 0.000 0.992 412 F HN -0.166 nan 8.300 nan 0.000 0.511 413 L N 0.529 121.689 121.223 -0.104 0.000 2.401 413 L HA 0.422 4.761 4.340 -0.001 0.000 0.266 413 L C -0.590 176.229 176.870 -0.085 0.000 0.991 413 L CA -1.136 53.677 54.840 -0.046 0.000 0.818 413 L CB 1.904 44.043 42.059 0.134 0.000 1.321 413 L HN -0.004 nan 8.230 nan 0.000 0.413 414 D N 0.763 121.115 120.400 -0.079 0.000 2.440 414 D HA 0.030 4.669 4.640 -0.001 0.000 0.269 414 D C 0.971 177.223 176.300 -0.079 0.000 1.249 414 D CA -0.430 53.516 54.000 -0.091 0.000 1.055 414 D CB 0.400 41.155 40.800 -0.076 0.000 1.104 414 D HN 0.592 nan 8.370 nan 0.000 0.561 415 E N -0.100 120.049 120.200 -0.085 0.000 2.110 415 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 415 E C 1.042 177.609 176.600 -0.056 0.000 0.988 415 E CA 1.046 57.393 56.400 -0.089 0.000 0.804 415 E CB -1.028 28.625 29.700 -0.079 0.000 0.745 415 E HN 0.475 nan 8.360 nan 0.000 0.458 416 G N -0.023 108.759 108.800 -0.029 0.000 2.562 416 G HA2 0.377 4.336 3.960 -0.001 0.000 0.275 416 G HA3 0.377 4.336 3.960 -0.001 0.000 0.275 416 G C 0.532 175.447 174.900 0.024 0.000 1.196 416 G CA -0.239 44.860 45.100 -0.002 0.000 0.908 416 G HN 0.224 nan 8.290 nan 0.000 0.524 417 G N -0.432 108.402 108.800 0.058 0.000 3.414 417 G HA2 0.164 4.123 3.960 -0.001 0.000 0.258 417 G HA3 0.164 4.123 3.960 -0.001 0.000 0.258 417 G C 0.254 175.235 174.900 0.134 0.000 1.348 417 G CA -0.495 44.676 45.100 0.117 0.000 1.319 417 G HN 0.582 nan 8.290 nan 0.000 0.555 418 N N -0.260 118.494 118.700 0.089 0.000 2.515 418 N HA 0.380 5.119 4.740 -0.001 0.000 0.279 418 N C -0.666 174.902 175.510 0.098 0.000 1.164 418 N CA -0.762 52.352 53.050 0.105 0.000 0.982 418 N CB 1.298 39.827 38.487 0.071 0.000 1.170 418 N HN 0.116 nan 8.380 nan 0.000 0.474 419 F N 1.504 121.467 119.950 0.022 0.000 2.541 419 F HA 0.056 4.582 4.527 -0.001 0.000 0.378 419 F C 0.565 176.358 175.800 -0.011 0.000 1.068 419 F CA 0.048 58.043 58.000 -0.008 0.000 1.199 419 F CB 0.371 39.337 39.000 -0.057 0.000 1.091 419 F HN 0.292 nan 8.300 nan 0.000 0.555 420 K N 8.227 128.101 120.400 -0.877 0.000 2.404 420 K HA 0.208 4.528 4.320 -0.001 0.000 0.257 420 K C -0.398 175.740 176.600 -0.770 0.000 1.026 420 K CA -0.795 55.133 56.287 -0.598 0.000 0.951 420 K CB 0.486 32.770 32.500 -0.360 0.000 1.203 420 K HN 0.732 nan 8.250 nan 0.000 0.446 421 K N 1.406 121.529 120.400 -0.462 0.000 2.230 421 K HA 0.146 4.466 4.320 -0.001 0.000 0.253 421 K C -0.458 176.157 176.600 0.025 0.000 1.008 421 K CA -0.488 55.756 56.287 -0.071 0.000 0.910 421 K CB 1.216 33.833 32.500 0.195 0.000 0.994 421 K HN 0.299 nan 8.250 nan 0.000 0.495 422 S N -0.206 115.639 115.700 0.242 0.000 2.548 422 S HA 0.183 4.653 4.470 -0.001 0.000 0.276 422 S C 0.054 174.884 174.600 0.382 0.000 1.129 422 S CA -1.008 57.343 58.200 0.252 0.000 0.931 422 S CB 1.264 64.639 63.200 0.291 0.000 1.068 422 S HN 0.794 nan 8.310 nan 0.000 0.480 423 K N 2.630 123.188 120.400 0.264 0.000 2.525 423 K HA 0.036 4.356 4.320 -0.001 0.000 0.192 423 K C 0.228 176.936 176.600 0.179 0.000 1.029 423 K CA 0.816 57.220 56.287 0.196 0.000 1.029 423 K CB -0.275 32.246 32.500 0.035 0.000 0.814 423 K HN 0.701 nan 8.250 nan 0.000 0.503 424 Y N 0.099 120.504 120.300 0.175 0.000 2.466 424 Y HA 0.133 4.683 4.550 -0.001 0.000 0.272 424 Y C 0.148 176.387 175.900 0.566 0.000 1.169 424 Y CA -0.828 57.450 58.100 0.296 0.000 1.285 424 Y CB 0.268 38.825 38.460 0.162 0.000 1.078 424 Y HN 0.020 nan 8.280 nan 0.000 0.523 425 F N 1.908 122.207 119.950 0.582 0.000 2.515 425 F HA 0.286 4.812 4.527 -0.001 0.000 0.353 425 F C 0.160 176.177 175.800 0.362 0.000 1.213 425 F CA -0.300 58.017 58.000 0.528 0.000 1.194 425 F CB -0.155 39.218 39.000 0.622 0.000 1.488 425 F HN -0.039 nan 8.300 nan 0.000 0.619 426 M N 7.927 127.527 119.600 -0.001 0.000 2.963 426 M HA 0.175 4.654 4.480 -0.001 0.000 0.350 426 M C -1.612 174.559 176.300 -0.215 0.000 1.253 426 M CA -1.129 54.141 55.300 -0.050 0.000 0.856 426 M CB 0.518 33.158 32.600 0.068 0.000 1.356 426 M HN 0.229 nan 8.290 nan 0.000 0.510 427 P HA -0.075 nan 4.420 nan 0.000 0.226 427 P C 0.527 177.501 177.300 -0.543 0.000 1.153 427 P CA 1.256 64.007 63.100 -0.582 0.000 0.777 427 P CB -0.014 31.162 31.700 -0.873 0.000 0.794 428 F N -0.654 119.181 119.950 -0.192 0.000 2.641 428 F HA 0.287 4.813 4.527 -0.001 0.000 0.302 428 F C 1.491 177.262 175.800 -0.047 0.000 1.098 428 F CA 0.038 57.983 58.000 -0.092 0.000 1.318 428 F CB -0.161 38.800 39.000 -0.065 0.000 1.035 428 F HN -0.072 nan 8.300 nan 0.000 0.551 429 S N 0.187 115.934 115.700 0.079 0.000 3.736 429 S HA 0.100 4.569 4.470 -0.001 0.000 0.635 429 S C -0.494 174.162 174.600 0.092 0.000 2.177 429 S CA -0.191 58.052 58.200 0.071 0.000 2.442 429 S CB -1.083 62.172 63.200 0.090 0.000 0.329 429 S HN 1.051 nan 8.310 nan 0.000 1.710 430 A N -0.061 122.803 122.820 0.074 0.000 2.609 430 A HA 0.897 5.216 4.320 -0.001 0.000 0.291 430 A C 0.854 178.463 177.584 0.042 0.000 1.096 430 A CA 0.876 52.947 52.037 0.057 0.000 0.684 430 A CB 0.524 19.536 19.000 0.020 0.000 1.282 430 A HN 2.965 nan 8.150 nan 0.000 0.412 431 G N 0.697 109.524 108.800 0.045 0.000 2.584 431 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.229 431 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.229 431 G C 0.592 175.559 174.900 0.112 0.000 1.320 431 G CA 0.234 45.364 45.100 0.050 0.000 0.891 431 G HN 0.938 nan 8.290 nan 0.000 0.573 432 K N 0.286 120.776 120.400 0.150 0.000 2.211 432 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 432 K C 2.106 178.946 176.600 0.400 0.000 1.047 432 K CA 1.276 57.724 56.287 0.270 0.000 0.935 432 K CB -0.084 32.625 32.500 0.349 0.000 0.728 432 K HN 0.374 nan 8.250 nan 0.000 0.452 433 R N 0.631 121.322 120.500 0.319 0.000 2.427 433 R HA 0.221 4.561 4.340 -0.001 0.000 0.262 433 R C 0.693 177.127 176.300 0.223 0.000 0.943 433 R CA -0.333 55.961 56.100 0.324 0.000 1.081 433 R CB -0.219 30.235 30.300 0.256 0.000 1.166 433 R HN 0.191 nan 8.270 nan 0.000 0.534 434 I N 1.139 121.819 120.570 0.184 0.000 2.880 434 I HA -0.157 4.013 4.170 -0.001 0.000 0.296 434 I C 0.651 176.845 176.117 0.129 0.000 1.220 434 I CA 0.196 61.581 61.300 0.141 0.000 1.435 434 I CB 0.629 38.693 38.000 0.107 0.000 1.339 434 I HN 0.161 nan 8.210 nan 0.000 0.583 435 C N 7.318 126.702 119.300 0.140 0.000 2.155 435 C HA -0.072 4.388 4.460 -0.001 0.000 0.396 435 C C 1.888 176.906 174.990 0.048 0.000 1.545 435 C CA 0.028 59.122 59.018 0.127 0.000 1.442 435 C CB -0.746 27.145 27.740 0.253 0.000 2.553 435 C HN 0.735 nan 8.230 nan 0.000 0.598 436 V N 5.962 125.913 119.914 0.062 0.000 2.594 436 V HA -0.058 4.061 4.120 -0.001 0.000 0.253 436 V C 2.145 178.225 176.094 -0.024 0.000 1.069 436 V CA 2.391 64.710 62.300 0.032 0.000 1.082 436 V CB -0.612 31.248 31.823 0.062 0.000 0.680 436 V HN 1.080 nan 8.190 nan 0.000 0.469 437 G N -1.113 107.672 108.800 -0.026 0.000 3.609 437 G HA2 0.066 4.025 3.960 -0.001 0.000 0.280 437 G HA3 0.066 4.025 3.960 -0.001 0.000 0.280 437 G C 1.049 175.850 174.900 -0.164 0.000 1.155 437 G CA 0.168 45.230 45.100 -0.065 0.000 0.876 437 G HN 0.515 nan 8.290 nan 0.000 0.535 438 E N 0.660 120.670 120.200 -0.317 0.000 2.049 438 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 438 E C 2.610 178.871 176.600 -0.564 0.000 1.007 438 E CA 1.413 57.337 56.400 -0.793 0.000 0.809 438 E CB -0.044 29.258 29.700 -0.664 0.000 0.749 438 E HN 0.354 nan 8.360 nan 0.000 0.450 439 A N 0.845 123.481 122.820 -0.307 0.000 1.873 439 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 439 A C 2.134 179.616 177.584 -0.170 0.000 1.186 439 A CA 1.304 53.215 52.037 -0.211 0.000 0.616 439 A CB -0.699 18.210 19.000 -0.152 0.000 0.823 439 A HN 0.386 nan 8.150 nan 0.000 0.442 440 L N 0.025 121.161 121.223 -0.145 0.000 1.989 440 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 440 L C 2.678 179.494 176.870 -0.090 0.000 1.071 440 L CA 2.401 57.175 54.840 -0.111 0.000 0.749 440 L CB -1.011 40.994 42.059 -0.090 0.000 0.890 440 L HN 0.351 nan 8.230 nan 0.000 0.431 441 A N -0.566 122.226 122.820 -0.046 0.000 1.940 441 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 441 A C 2.350 179.962 177.584 0.046 0.000 1.176 441 A CA 1.715 53.791 52.037 0.064 0.000 0.631 441 A CB -1.633 17.542 19.000 0.291 0.000 0.814 441 A HN 0.568 nan 8.150 nan 0.000 0.446 442 G N -0.714 108.073 108.800 -0.022 0.000 2.418 442 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 442 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 442 G C 1.645 176.524 174.900 -0.035 0.000 1.158 442 G CA 1.203 46.290 45.100 -0.021 0.000 0.771 442 G HN 0.485 nan 8.290 nan 0.000 0.545 443 M N 0.107 119.653 119.600 -0.090 0.000 2.099 443 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 443 M C 2.515 178.687 176.300 -0.213 0.000 1.067 443 M CA 1.318 56.556 55.300 -0.104 0.000 1.124 443 M CB -0.419 32.099 32.600 -0.136 0.000 1.353 443 M HN 0.285 nan 8.290 nan 0.000 0.410 444 E N 0.709 120.711 120.200 -0.330 0.000 2.058 444 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 444 E C 2.076 178.357 176.600 -0.531 0.000 0.997 444 E CA 1.247 57.202 56.400 -0.742 0.000 0.801 444 E CB -0.282 29.158 29.700 -0.432 0.000 0.746 444 E HN 0.486 nan 8.360 nan 0.000 0.450 445 L N -0.028 121.124 121.223 -0.119 0.000 2.017 445 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 445 L C 2.477 179.383 176.870 0.061 0.000 1.073 445 L CA 1.100 55.965 54.840 0.042 0.000 0.745 445 L CB -0.417 41.700 42.059 0.097 0.000 0.894 445 L HN 0.120 nan 8.230 nan 0.000 0.432 446 F N 0.622 120.524 119.950 -0.079 0.000 2.084 446 F HA -0.178 4.349 4.527 -0.001 0.000 0.296 446 F C 2.241 178.026 175.800 -0.025 0.000 1.111 446 F CA 1.478 59.450 58.000 -0.046 0.000 1.224 446 F CB -0.038 38.919 39.000 -0.071 0.000 0.991 446 F HN -0.156 nan 8.300 nan 0.000 0.471 447 L N -0.969 120.209 121.223 -0.075 0.000 2.093 447 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 447 L C 2.400 179.289 176.870 0.031 0.000 1.085 447 L CA 0.732 55.512 54.840 -0.101 0.000 0.755 447 L CB -0.866 41.162 42.059 -0.052 0.000 0.904 447 L HN 0.119 nan 8.230 nan 0.000 0.435 448 F N 0.354 120.300 119.950 -0.007 0.000 2.084 448 F HA -0.134 4.393 4.527 -0.001 0.000 0.296 448 F C 2.376 178.180 175.800 0.006 0.000 1.111 448 F CA 0.871 58.880 58.000 0.015 0.000 1.224 448 F CB -1.120 37.906 39.000 0.042 0.000 0.991 448 F HN -0.076 nan 8.300 nan 0.000 0.471 449 L N -0.218 121.116 121.223 0.185 0.000 2.017 449 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 449 L C 2.574 179.456 176.870 0.020 0.000 1.073 449 L CA 2.040 56.943 54.840 0.103 0.000 0.745 449 L CB -1.370 40.733 42.059 0.073 0.000 0.894 449 L HN 0.283 nan 8.230 nan 0.000 0.432 450 T N -4.277 110.190 114.554 -0.146 0.000 2.821 450 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 450 T C 2.004 176.669 174.700 -0.058 0.000 1.046 450 T CA 1.406 63.392 62.100 -0.191 0.000 1.139 450 T CB -0.365 68.214 68.868 -0.481 0.000 0.871 450 T HN 0.173 nan 8.240 nan 0.000 0.454 451 S N 1.371 117.069 115.700 -0.003 0.000 2.368 451 S HA 0.107 4.576 4.470 -0.001 0.000 0.224 451 S C 1.983 176.638 174.600 0.091 0.000 1.029 451 S CA 1.055 59.284 58.200 0.049 0.000 0.988 451 S CB -0.471 62.793 63.200 0.108 0.000 0.838 451 S HN 0.481 nan 8.310 nan 0.000 0.462 452 I N 1.310 121.982 120.570 0.170 0.000 2.142 452 I HA -0.169 4.000 4.170 -0.001 0.000 0.240 452 I C 2.025 178.330 176.117 0.314 0.000 1.078 452 I CA 1.201 62.694 61.300 0.322 0.000 1.343 452 I CB -0.329 37.864 38.000 0.321 0.000 1.046 452 I HN 0.236 nan 8.210 nan 0.000 0.405 453 L N 0.184 121.519 121.223 0.187 0.000 2.201 453 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 453 L C 2.628 179.542 176.870 0.072 0.000 1.105 453 L CA 1.080 56.006 54.840 0.144 0.000 0.775 453 L CB -0.557 41.566 42.059 0.108 0.000 0.913 453 L HN 0.411 nan 8.230 nan 0.000 0.440 454 Q N 0.181 119.995 119.800 0.023 0.000 2.224 454 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 454 Q C 1.499 177.442 176.000 -0.094 0.000 0.970 454 Q CA 1.234 57.022 55.803 -0.023 0.000 0.865 454 Q CB 0.207 28.927 28.738 -0.030 0.000 0.922 454 Q HN 0.555 nan 8.270 nan 0.000 0.445 455 N N -1.217 117.368 118.700 -0.192 0.000 2.414 455 N HA 0.117 4.857 4.740 -0.001 0.000 0.177 455 N C -0.585 174.506 175.510 -0.698 0.000 1.062 455 N CA 0.359 53.097 53.050 -0.521 0.000 0.890 455 N CB 0.635 38.633 38.487 -0.815 0.000 1.070 455 N HN 0.037 nan 8.380 nan 0.000 0.454 456 F N 0.244 120.257 119.950 0.104 0.000 2.629 456 F HA 0.440 4.966 4.527 -0.001 0.000 0.316 456 F C -0.007 175.851 175.800 0.097 0.000 1.081 456 F CA -1.153 56.924 58.000 0.129 0.000 0.954 456 F CB 0.968 40.117 39.000 0.249 0.000 1.337 456 F HN -0.315 nan 8.300 nan 0.000 0.474 457 N N 1.102 119.978 118.700 0.293 0.000 2.384 457 N HA 0.593 5.332 4.740 -0.001 0.000 0.301 457 N C -1.419 174.141 175.510 0.083 0.000 1.133 457 N CA -0.578 52.560 53.050 0.146 0.000 0.853 457 N CB 2.120 40.663 38.487 0.095 0.000 1.241 457 N HN 0.464 nan 8.380 nan 0.000 0.502 458 L N 1.024 122.245 121.223 -0.004 0.000 2.265 458 L HA 0.448 4.788 4.340 -0.001 0.000 0.289 458 L C 0.597 177.397 176.870 -0.117 0.000 1.033 458 L CA -0.529 54.225 54.840 -0.142 0.000 0.814 458 L CB 1.013 42.972 42.059 -0.166 0.000 1.203 458 L HN 0.226 nan 8.230 nan 0.000 0.423 459 K N 1.995 122.312 120.400 -0.139 0.000 2.159 459 K HA 0.434 4.753 4.320 -0.001 0.000 0.266 459 K C -0.505 176.030 176.600 -0.109 0.000 0.975 459 K CA -0.284 55.949 56.287 -0.090 0.000 0.865 459 K CB 1.897 34.363 32.500 -0.056 0.000 1.087 459 K HN 0.554 nan 8.250 nan 0.000 0.446 460 S N 3.502 119.155 115.700 -0.078 0.000 2.565 460 S HA 0.303 4.772 4.470 -0.001 0.000 0.290 460 S C 1.295 175.869 174.600 -0.043 0.000 1.150 460 S CA -0.813 57.346 58.200 -0.068 0.000 1.058 460 S CB 0.721 63.879 63.200 -0.070 0.000 1.032 460 S HN 0.631 nan 8.310 nan 0.000 0.510 461 L N 3.516 124.721 121.223 -0.029 0.000 2.127 461 L HA 0.195 4.534 4.340 -0.001 0.000 0.203 461 L C 1.401 178.268 176.870 -0.006 0.000 1.080 461 L CA 0.649 55.482 54.840 -0.012 0.000 0.768 461 L CB -0.317 41.743 42.059 0.001 0.000 0.924 461 L HN 0.524 nan 8.230 nan 0.000 0.444 462 V N 0.544 120.455 119.914 -0.005 0.000 2.894 462 V HA 0.170 4.289 4.120 -0.001 0.000 0.373 462 V C -0.561 175.525 176.094 -0.014 0.000 1.286 462 V CA -0.311 61.988 62.300 -0.002 0.000 1.331 462 V CB -0.884 30.947 31.823 0.014 0.000 1.415 462 V HN 0.460 nan 8.190 nan 0.000 0.585 463 D N 1.794 122.181 120.400 -0.023 0.000 9.054 463 D HA -0.133 4.506 4.640 -0.001 0.000 0.288 463 D C -1.621 174.651 176.300 -0.046 0.000 2.510 463 D CA 0.678 54.660 54.000 -0.030 0.000 2.292 463 D CB 0.593 41.382 40.800 -0.019 0.000 0.976 463 D HN 0.340 nan 8.370 nan 0.000 0.698 464 P HA -0.219 nan 4.420 nan 0.000 0.216 464 P C 1.357 178.604 177.300 -0.088 0.000 1.150 464 P CA 1.278 64.320 63.100 -0.096 0.000 0.843 464 P CB 0.126 31.764 31.700 -0.103 0.000 0.787 465 K N -0.793 119.573 120.400 -0.057 0.000 2.127 465 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 465 K C 2.026 178.607 176.600 -0.032 0.000 1.047 465 K CA 1.184 57.447 56.287 -0.039 0.000 0.927 465 K CB -0.382 32.106 32.500 -0.021 0.000 0.716 465 K HN 0.250 nan 8.250 nan 0.000 0.450 466 N N 1.170 119.852 118.700 -0.030 0.000 2.178 466 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 466 N C 0.705 176.203 175.510 -0.020 0.000 1.048 466 N CA 0.244 53.284 53.050 -0.017 0.000 0.855 466 N CB -0.415 38.068 38.487 -0.008 0.000 1.028 466 N HN 0.103 nan 8.380 nan 0.000 0.441 467 L N 1.933 123.137 121.223 -0.032 0.000 2.720 467 L HA -0.023 4.316 4.340 -0.001 0.000 0.289 467 L C 0.051 176.902 176.870 -0.032 0.000 1.232 467 L CA 0.037 54.856 54.840 -0.035 0.000 0.915 467 L CB -0.350 41.668 42.059 -0.069 0.000 1.184 467 L HN 0.113 nan 8.230 nan 0.000 0.491 468 D N 2.164 122.566 120.400 0.002 0.000 2.256 468 D HA 0.304 4.944 4.640 -0.001 0.000 0.250 468 D C 0.984 177.312 176.300 0.046 0.000 1.093 468 D CA 0.032 54.051 54.000 0.032 0.000 0.882 468 D CB 1.377 42.207 40.800 0.050 0.000 1.185 468 D HN 0.786 nan 8.370 nan 0.000 0.437 469 T N -0.714 113.904 114.554 0.106 0.000 3.040 469 T HA 0.133 4.482 4.350 -0.001 0.000 0.266 469 T C 0.326 175.257 174.700 0.385 0.000 1.005 469 T CA -0.422 61.807 62.100 0.215 0.000 0.906 469 T CB -0.291 68.683 68.868 0.177 0.000 1.082 469 T HN 0.325 nan 8.240 nan 0.000 0.531 470 T N 4.773 119.486 114.554 0.266 0.000 2.867 470 T HA 0.290 4.640 4.350 -0.001 0.000 0.297 470 T C -2.548 172.287 174.700 0.224 0.000 0.989 470 T CA -0.778 61.461 62.100 0.232 0.000 1.159 470 T CB 0.392 69.347 68.868 0.144 0.000 0.928 470 T HN 0.189 nan 8.240 nan 0.000 0.538 471 P HA 0.186 nan 4.420 nan 0.000 0.266 471 P C -0.753 176.612 177.300 0.108 0.000 1.195 471 P CA -0.351 62.885 63.100 0.226 0.000 0.768 471 P CB 0.436 32.207 31.700 0.117 0.000 0.838 472 V N 4.609 124.573 119.914 0.084 0.000 2.370 472 V HA 0.182 4.301 4.120 -0.001 0.000 0.283 472 V C 0.111 176.221 176.094 0.025 0.000 1.023 472 V CA -0.526 61.798 62.300 0.041 0.000 0.857 472 V CB 1.668 33.507 31.823 0.027 0.000 0.985 472 V HN 0.222 nan 8.190 nan 0.000 0.443 473 V N 4.672 124.587 119.914 0.002 0.000 2.383 473 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 473 V C 0.087 176.151 176.094 -0.050 0.000 1.036 473 V CA -0.645 61.639 62.300 -0.026 0.000 0.889 473 V CB 1.049 32.844 31.823 -0.047 0.000 0.985 473 V HN 0.947 nan 8.190 nan 0.000 0.459 474 N N 4.251 122.917 118.700 -0.056 0.000 2.898 474 N HA 0.556 5.295 4.740 -0.001 0.000 0.245 474 N C 0.909 176.344 175.510 -0.126 0.000 1.185 474 N CA 0.198 53.207 53.050 -0.070 0.000 0.879 474 N CB 1.478 39.946 38.487 -0.032 0.000 1.157 474 N HN 1.025 nan 8.380 nan 0.000 0.503 475 G N 1.385 110.045 108.800 -0.233 0.000 3.377 475 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.304 475 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.304 475 G C 0.108 174.570 174.900 -0.731 0.000 1.366 475 G CA 0.240 45.071 45.100 -0.448 0.000 1.020 475 G HN 0.437 nan 8.290 nan 0.000 0.621 476 F N 2.949 122.850 119.950 -0.081 0.000 2.764 476 F HA 0.762 5.289 4.527 -0.001 0.000 0.310 476 F C 0.817 176.573 175.800 -0.073 0.000 1.124 476 F CA 0.305 58.250 58.000 -0.090 0.000 1.252 476 F CB 1.263 40.176 39.000 -0.145 0.000 1.010 476 F HN 0.821 nan 8.300 nan 0.000 0.518 477 A N -0.463 122.386 122.820 0.048 0.000 2.488 477 A HA 0.733 5.053 4.320 -0.001 0.000 0.298 477 A C -0.518 177.075 177.584 0.014 0.000 1.044 477 A CA -0.532 51.524 52.037 0.032 0.000 0.693 477 A CB 0.983 20.004 19.000 0.035 0.000 1.272 477 A HN -0.031 nan 8.150 nan 0.000 0.402 478 S N 0.025 115.741 115.700 0.026 0.000 2.617 478 S HA 0.770 5.239 4.470 -0.001 0.000 0.283 478 S C 0.028 174.682 174.600 0.091 0.000 1.189 478 S CA -0.093 58.138 58.200 0.052 0.000 1.036 478 S CB 1.431 64.666 63.200 0.059 0.000 1.014 478 S HN 1.867 nan 8.310 nan 0.000 0.522 479 V N -0.455 119.516 119.914 0.094 0.000 3.147 479 V HA 0.787 4.906 4.120 -0.001 0.000 0.306 479 V C -3.025 173.029 176.094 -0.067 0.000 1.209 479 V CA -2.519 59.810 62.300 0.050 0.000 1.023 479 V CB 1.924 33.756 31.823 0.015 0.000 1.059 479 V HN 0.664 nan 8.190 nan 0.000 0.435 480 P HA 0.520 nan 4.420 nan 0.000 0.280 480 P C -2.802 174.355 177.300 -0.238 0.000 1.272 480 P CA -1.703 60.969 63.100 -0.714 0.000 0.819 480 P CB 0.553 31.470 31.700 -1.306 0.000 1.122 481 P HA 0.176 nan 4.420 nan 0.000 0.274 481 P C -0.360 177.009 177.300 0.115 0.000 1.246 481 P CA -0.275 62.841 63.100 0.026 0.000 0.795 481 P CB 0.392 32.119 31.700 0.044 0.000 1.006 482 F N 2.700 122.664 119.950 0.024 0.000 2.459 482 F HA 0.334 4.861 4.527 -0.001 0.000 0.346 482 F C -0.379 175.485 175.800 0.105 0.000 1.128 482 F CA 0.308 58.315 58.000 0.012 0.000 1.268 482 F CB 0.166 39.146 39.000 -0.033 0.000 1.161 482 F HN 0.419 nan 8.300 nan 0.000 0.583 483 Y N 1.795 121.430 120.300 -1.108 0.000 2.689 483 Y HA 0.587 5.136 4.550 -0.001 0.000 0.333 483 Y C -1.798 173.568 175.900 -0.891 0.000 1.208 483 Y CA -1.366 56.270 58.100 -0.774 0.000 1.055 483 Y CB 0.871 39.117 38.460 -0.357 0.000 1.304 483 Y HN 0.649 nan 8.280 nan 0.000 0.455 484 Q N 2.243 121.778 119.800 -0.441 0.000 2.458 484 Q HA 0.856 5.195 4.340 -0.001 0.000 0.282 484 Q C -1.453 174.490 176.000 -0.096 0.000 1.106 484 Q CA -1.289 54.307 55.803 -0.343 0.000 0.814 484 Q CB 3.613 32.250 28.738 -0.167 0.000 1.425 484 Q HN 0.825 nan 8.270 nan 0.000 0.437 485 L N -2.860 118.281 121.223 -0.136 0.000 2.838 485 L HA 0.789 5.129 4.340 -0.001 0.000 0.266 485 L C -1.676 175.045 176.870 -0.248 0.000 1.040 485 L CA -1.001 53.732 54.840 -0.179 0.000 0.906 485 L CB 1.701 43.621 42.059 -0.232 0.000 1.501 485 L HN 0.682 nan 8.230 nan 0.000 0.407 486 C N 0.651 119.780 119.300 -0.286 0.000 2.417 486 C HA 0.660 5.119 4.460 -0.001 0.000 0.324 486 C C -0.418 174.360 174.990 -0.355 0.000 1.240 486 C CA -0.282 58.617 59.018 -0.199 0.000 1.632 486 C CB 0.771 28.465 27.740 -0.076 0.000 2.241 486 C HN 0.571 nan 8.230 nan 0.000 0.499 487 F N 2.903 122.761 119.950 -0.155 0.000 2.329 487 F HA 0.427 4.953 4.527 -0.001 0.000 0.362 487 F C 0.547 176.322 175.800 -0.040 0.000 1.113 487 F CA -0.268 57.568 58.000 -0.274 0.000 1.212 487 F CB 0.063 38.558 39.000 -0.842 0.000 1.509 487 F HN 0.368 nan 8.300 nan 0.000 0.546 488 I N 5.350 126.049 120.570 0.214 0.000 2.363 488 I HA 0.186 4.356 4.170 -0.001 0.000 0.292 488 I C -2.136 174.211 176.117 0.384 0.000 1.075 488 I CA -1.921 59.526 61.300 0.245 0.000 1.333 488 I CB 0.667 38.741 38.000 0.124 0.000 1.415 488 I HN 0.198 nan 8.210 nan 0.000 0.502 489 P HA -0.020 nan 4.420 nan 0.000 0.265 489 P C -0.039 177.316 177.300 0.092 0.000 1.193 489 P CA -0.178 63.053 63.100 0.218 0.000 0.765 489 P CB 0.480 32.275 31.700 0.159 0.000 0.823 490 V N 0.000 119.920 119.914 0.009 0.000 2.409 490 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 490 V CA 0.000 62.306 62.300 0.011 0.000 1.235 490 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 490 V HN 0.000 nan 8.190 nan 0.000 0.556