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 1g8o_1_A DATA FIRST_RESID 81 DATA SEQUENCE SKLKLSDWFN PFKRPEVVTM TKWKAPVVWE GTYNRAVLDN YYAKQKITVG DATA SEQUENCE LTVFAVGRYI EHYLEEFLTS ANKHFMVGHP VIFYIMVDDV SRMPLIELGP DATA SEQUENCE LRSFKVFKIK PEKRWQDISM MRMKTIGEHI VAHIQHEVDF LFCMDVDQVF DATA SEQUENCE QDKFGVETLG ESVAQLQAWW YKADPNDFTY ERRKESAAYI PFGEGDFYYH DATA SEQUENCE AAIFGGTPTQ VLNITQECFK GILKDKKNDI EAQWHDESHL NKYFLLNKPT DATA SEQUENCE KILSPEYCWD YHIGLPADIK LVKMSWQTKE YNVVRNN 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.712 174.600 0.187 0.000 1.055 81 S CA 0.000 58.291 58.200 0.152 0.000 1.107 81 S CB 0.000 63.265 63.200 0.109 0.000 0.593 82 K N 0.922 121.433 120.400 0.185 0.000 2.542 82 K HA -0.147 4.173 4.320 0.000 0.000 0.197 82 K C 0.193 176.837 176.600 0.074 0.000 1.028 82 K CA 1.402 57.793 56.287 0.174 0.000 0.926 82 K CB -0.995 31.653 32.500 0.246 0.000 0.796 82 K HN 0.430 nan 8.250 nan 0.000 0.523 83 L N 1.190 122.409 121.223 -0.007 0.000 2.265 83 L HA 0.269 4.610 4.340 0.000 0.000 0.289 83 L C -0.801 176.056 176.870 -0.020 0.000 1.033 83 L CA -0.248 54.454 54.840 -0.230 0.000 0.814 83 L CB 0.970 42.614 42.059 -0.692 0.000 1.203 83 L HN -0.129 nan 8.230 nan 0.000 0.423 84 K N 4.048 124.460 120.400 0.020 0.000 2.123 84 K HA 0.244 4.564 4.320 0.000 0.000 0.248 84 K C 0.627 177.299 176.600 0.119 0.000 0.969 84 K CA -0.759 55.570 56.287 0.070 0.000 0.882 84 K CB 1.563 34.087 32.500 0.040 0.000 1.080 84 K HN 0.507 nan 8.250 nan 0.000 0.441 85 L N 2.241 123.508 121.223 0.074 0.000 2.083 85 L HA -0.200 4.140 4.340 0.000 0.000 0.209 85 L C 1.866 178.589 176.870 -0.246 0.000 1.083 85 L CA 2.044 56.843 54.840 -0.068 0.000 0.752 85 L CB -0.832 41.197 42.059 -0.050 0.000 0.899 85 L HN 0.789 nan 8.230 nan 0.000 0.433 86 S N -1.962 113.682 115.700 -0.094 0.000 2.500 86 S HA -0.142 4.328 4.470 0.000 0.000 0.239 86 S C 1.575 176.133 174.600 -0.069 0.000 0.989 86 S CA 0.899 59.048 58.200 -0.086 0.000 0.951 86 S CB -0.667 62.518 63.200 -0.026 0.000 0.759 86 S HN 0.478 nan 8.310 nan 0.000 0.523 87 D N 1.229 121.618 120.400 -0.019 0.000 2.178 87 D HA -0.046 4.594 4.640 0.000 0.000 0.202 87 D C 1.593 177.990 176.300 0.161 0.000 0.974 87 D CA 1.298 55.343 54.000 0.074 0.000 0.841 87 D CB -0.121 40.749 40.800 0.118 0.000 0.953 87 D HN 0.877 nan 8.370 nan 0.000 0.478 88 W N -1.658 119.678 121.300 0.060 0.000 2.413 88 W HA 0.301 4.961 4.660 0.000 0.000 0.288 88 W C -0.408 176.245 176.519 0.222 0.000 0.958 88 W CA -0.515 56.897 57.345 0.111 0.000 1.333 88 W CB -0.184 29.332 29.460 0.093 0.000 1.002 88 W HN -0.277 nan 8.180 nan 0.000 0.562 89 F N 3.788 123.202 119.950 -0.893 0.000 2.458 89 F HA 0.494 5.022 4.527 0.000 0.000 0.336 89 F C -0.603 174.962 175.800 -0.392 0.000 1.114 89 F CA -1.292 56.211 58.000 -0.829 0.000 0.987 89 F CB 1.318 39.415 39.000 -1.505 0.000 1.130 89 F HN -0.064 nan 8.300 nan 0.000 0.458 90 N N 7.677 125.903 118.700 -0.790 0.000 2.664 90 N HA 0.307 5.048 4.740 0.000 0.000 0.257 90 N C -2.134 172.909 175.510 -0.779 0.000 1.108 90 N CA -1.878 50.846 53.050 -0.543 0.000 0.822 90 N CB 1.534 39.874 38.487 -0.245 0.000 1.199 90 N HN 0.245 nan 8.380 nan 0.000 0.529 91 P HA -0.147 nan 4.420 nan 0.000 0.219 91 P C 0.689 177.597 177.300 -0.654 0.000 1.146 91 P CA 1.086 63.670 63.100 -0.861 0.000 0.808 91 P CB -0.056 31.186 31.700 -0.763 0.000 0.779 92 F N 0.239 120.030 119.950 -0.265 0.000 2.641 92 F HA -0.019 4.508 4.527 0.000 0.000 0.298 92 F C 2.176 177.872 175.800 -0.173 0.000 1.146 92 F CA 0.757 58.646 58.000 -0.185 0.000 1.464 92 F CB -0.662 38.249 39.000 -0.148 0.000 1.101 92 F HN -0.153 nan 8.300 nan 0.000 0.585 93 K N 0.060 120.404 120.400 -0.093 0.000 2.400 93 K HA 0.092 4.413 4.320 0.000 0.000 0.194 93 K C 0.297 176.825 176.600 -0.119 0.000 1.033 93 K CA 0.440 56.674 56.287 -0.089 0.000 1.021 93 K CB 0.243 32.675 32.500 -0.112 0.000 0.808 93 K HN 0.025 nan 8.250 nan 0.000 0.505 94 R N 0.597 120.991 120.500 -0.177 0.000 2.639 94 R HA 0.163 4.504 4.340 0.000 0.000 0.273 94 R C -2.117 174.031 176.300 -0.253 0.000 1.732 94 R CA -1.766 54.197 56.100 -0.229 0.000 1.586 94 R CB 0.886 31.012 30.300 -0.289 0.000 1.263 94 R HN -0.042 nan 8.270 nan 0.000 0.615 95 P HA -0.079 nan 4.420 nan 0.000 0.221 95 P C 0.216 177.426 177.300 -0.150 0.000 1.155 95 P CA 0.840 63.853 63.100 -0.144 0.000 0.812 95 P CB 0.566 32.231 31.700 -0.059 0.000 0.801 96 E N 0.414 120.514 120.200 -0.168 0.000 2.511 96 E HA 0.060 4.410 4.350 0.000 0.000 0.196 96 E C 1.013 177.494 176.600 -0.199 0.000 1.066 96 E CA -0.085 56.224 56.400 -0.152 0.000 0.871 96 E CB -1.160 28.462 29.700 -0.130 0.000 0.863 96 E HN 0.238 nan 8.360 nan 0.000 0.520 97 V N -3.028 116.690 119.914 -0.327 0.000 3.001 97 V HA 0.510 4.630 4.120 0.000 0.000 0.314 97 V C -0.002 175.971 176.094 -0.201 0.000 1.099 97 V CA -1.534 60.530 62.300 -0.393 0.000 0.989 97 V CB 1.962 33.075 31.823 -1.184 0.000 1.040 97 V HN -0.105 nan 8.190 nan 0.000 0.434 98 V N 3.355 123.309 119.914 0.066 0.000 2.439 98 V HA 0.347 4.467 4.120 0.000 0.000 0.271 98 V C 1.269 177.526 176.094 0.271 0.000 1.040 98 V CA 1.239 63.649 62.300 0.184 0.000 1.002 98 V CB 0.721 32.741 31.823 0.328 0.000 1.000 98 V HN 1.345 nan 8.190 nan 0.000 0.477 99 T N 4.011 118.652 114.554 0.146 0.000 3.010 99 T HA 0.415 4.765 4.350 0.000 0.000 0.257 99 T C 0.362 175.198 174.700 0.227 0.000 1.020 99 T CA -0.209 62.044 62.100 0.254 0.000 0.938 99 T CB 0.219 69.143 68.868 0.093 0.000 1.049 99 T HN 0.465 nan 8.240 nan 0.000 0.522 100 M N 2.842 122.500 119.600 0.096 0.000 2.378 100 M HA 0.383 4.863 4.480 0.000 0.000 0.289 100 M C -0.366 175.903 176.300 -0.051 0.000 1.136 100 M CA -0.403 54.900 55.300 0.005 0.000 0.917 100 M CB 2.410 35.011 32.600 0.001 0.000 1.669 100 M HN 0.343 nan 8.290 nan 0.000 0.461 101 T N -0.629 113.783 114.554 -0.238 0.000 2.824 101 T HA 0.437 4.787 4.350 0.000 0.000 0.277 101 T C 0.867 175.435 174.700 -0.220 0.000 0.975 101 T CA -0.482 61.410 62.100 -0.345 0.000 0.966 101 T CB 1.335 69.457 68.868 -1.242 0.000 1.054 101 T HN 0.697 nan 8.240 nan 0.000 0.533 102 K N -0.292 120.088 120.400 -0.033 0.000 2.365 102 K HA 0.064 4.384 4.320 0.000 0.000 0.199 102 K C 1.134 177.877 176.600 0.237 0.000 1.045 102 K CA 1.032 57.404 56.287 0.142 0.000 0.962 102 K CB -0.115 32.526 32.500 0.236 0.000 0.759 102 K HN 0.859 nan 8.250 nan 0.000 0.469 103 W N 0.279 121.647 121.300 0.113 0.000 3.239 103 W HA 0.344 5.004 4.660 0.000 0.000 0.368 103 W C -0.792 175.775 176.519 0.079 0.000 1.154 103 W CA -0.839 56.559 57.345 0.089 0.000 1.860 103 W CB 0.209 29.723 29.460 0.090 0.000 1.094 103 W HN -0.248 nan 8.180 nan 0.000 0.643 104 K N 0.254 120.593 120.400 -0.101 0.000 3.125 104 K HA -0.145 4.175 4.320 0.000 0.000 0.268 104 K C -0.163 176.333 176.600 -0.173 0.000 1.078 104 K CA 1.190 57.414 56.287 -0.104 0.000 0.775 104 K CB -2.016 30.493 32.500 0.016 0.000 1.253 104 K HN 0.436 nan 8.250 nan 0.000 0.486 105 A N 0.739 123.305 122.820 -0.423 0.000 2.317 105 A HA 0.686 5.007 4.320 0.000 0.000 0.327 105 A C -2.229 175.173 177.584 -0.303 0.000 1.178 105 A CA -1.584 50.256 52.037 -0.329 0.000 0.817 105 A CB 0.784 19.541 19.000 -0.405 0.000 1.189 105 A HN 0.038 nan 8.150 nan 0.000 0.489 106 P HA 0.317 nan 4.420 nan 0.000 0.277 106 P C -0.781 176.347 177.300 -0.287 0.000 1.240 106 P CA -0.139 62.699 63.100 -0.436 0.000 0.798 106 P CB 1.284 32.351 31.700 -1.055 0.000 0.979 107 V N 3.250 123.115 119.914 -0.082 0.000 2.350 107 V HA 0.124 4.244 4.120 0.000 0.000 0.285 107 V C 0.335 176.536 176.094 0.178 0.000 1.014 107 V CA -0.801 61.499 62.300 0.000 0.000 0.831 107 V CB 1.791 33.707 31.823 0.156 0.000 1.000 107 V HN 0.253 nan 8.190 nan 0.000 0.433 108 V N 5.053 124.964 119.914 -0.005 0.000 2.427 108 V HA 0.289 4.409 4.120 0.000 0.000 0.268 108 V C -0.444 175.775 176.094 0.209 0.000 1.046 108 V CA -0.168 62.252 62.300 0.202 0.000 0.970 108 V CB 0.172 32.007 31.823 0.020 0.000 1.001 108 V HN 0.842 nan 8.190 nan 0.000 0.476 109 W N 1.912 123.434 121.300 0.371 0.000 2.799 109 W HA 0.567 5.227 4.660 0.000 0.000 0.349 109 W C 0.203 176.898 176.519 0.293 0.000 1.100 109 W CA -1.024 56.479 57.345 0.263 0.000 1.174 109 W CB 1.008 30.541 29.460 0.120 0.000 1.427 109 W HN 0.469 nan 8.180 nan 0.000 0.547 110 E N 0.681 121.142 120.200 0.436 0.000 2.529 110 E HA 0.298 4.649 4.350 0.000 0.000 0.259 110 E C 1.153 177.812 176.600 0.098 0.000 0.966 110 E CA 2.175 58.728 56.400 0.254 0.000 0.937 110 E CB 0.286 30.053 29.700 0.111 0.000 0.923 110 E HN 0.685 nan 8.360 nan 0.000 0.468 111 G N 2.919 111.634 108.800 -0.142 0.000 2.268 111 G HA2 -0.357 3.603 3.960 0.000 0.000 0.240 111 G HA3 -0.357 3.603 3.960 0.000 0.000 0.240 111 G C 1.025 175.818 174.900 -0.179 0.000 1.010 111 G CA 0.987 45.977 45.100 -0.182 0.000 0.618 111 G HN 0.941 nan 8.290 nan 0.000 0.516 112 T N -1.400 113.126 114.554 -0.046 0.000 3.100 112 T HA 0.469 4.819 4.350 0.000 0.000 0.253 112 T C 0.761 175.523 174.700 0.102 0.000 1.118 112 T CA 1.100 63.166 62.100 -0.057 0.000 1.058 112 T CB -0.171 68.714 68.868 0.028 0.000 0.953 112 T HN 1.413 nan 8.240 nan 0.000 0.515 113 Y N -0.302 120.158 120.300 0.267 0.000 2.485 113 Y HA 0.620 5.171 4.550 0.000 0.000 0.345 113 Y C -0.529 175.552 175.900 0.301 0.000 0.998 113 Y CA -2.418 55.942 58.100 0.434 0.000 1.059 113 Y CB 0.956 39.752 38.460 0.559 0.000 1.234 113 Y HN -0.012 nan 8.280 nan 0.000 0.461 114 N N 3.214 122.228 118.700 0.523 0.000 2.699 114 N HA 0.194 4.935 4.740 0.000 0.000 0.232 114 N C 0.761 176.507 175.510 0.393 0.000 1.027 114 N CA -0.391 52.861 53.050 0.338 0.000 0.920 114 N CB 0.513 39.157 38.487 0.262 0.000 1.148 114 N HN 0.881 nan 8.380 nan 0.000 0.509 115 R N 3.004 123.764 120.500 0.433 0.000 2.075 115 R HA -0.089 4.252 4.340 0.000 0.000 0.232 115 R C 2.013 178.440 176.300 0.212 0.000 1.126 115 R CA 1.868 58.162 56.100 0.322 0.000 0.963 115 R CB -0.147 30.353 30.300 0.333 0.000 0.858 115 R HN 0.638 nan 8.270 nan 0.000 0.435 116 A N 0.061 122.991 122.820 0.183 0.000 1.903 116 A HA -0.194 4.126 4.320 0.000 0.000 0.219 116 A C 2.263 179.927 177.584 0.133 0.000 1.191 116 A CA 2.090 54.209 52.037 0.137 0.000 0.638 116 A CB -0.864 18.200 19.000 0.107 0.000 0.823 116 A HN 0.238 nan 8.150 nan 0.000 0.451 117 V N -0.213 119.785 119.914 0.141 0.000 2.358 117 V HA -0.223 3.898 4.120 0.000 0.000 0.246 117 V C 2.525 178.686 176.094 0.111 0.000 1.047 117 V CA 1.919 64.292 62.300 0.123 0.000 1.035 117 V CB -0.696 31.205 31.823 0.130 0.000 0.658 117 V HN 0.558 nan 8.190 nan 0.000 0.452 118 L N -0.598 120.691 121.223 0.110 0.000 2.156 118 L HA -0.104 4.236 4.340 0.000 0.000 0.208 118 L C 2.338 179.335 176.870 0.211 0.000 1.095 118 L CA 1.141 56.016 54.840 0.057 0.000 0.770 118 L CB -0.690 41.366 42.059 -0.004 0.000 0.914 118 L HN 0.288 nan 8.230 nan 0.000 0.439 119 D N 0.397 120.939 120.400 0.237 0.000 2.104 119 D HA -0.181 4.459 4.640 0.000 0.000 0.194 119 D C 1.910 178.381 176.300 0.285 0.000 0.994 119 D CA 1.311 55.516 54.000 0.341 0.000 0.830 119 D CB -0.179 40.770 40.800 0.248 0.000 0.959 119 D HN 0.260 nan 8.370 nan 0.000 0.452 120 N N -0.261 118.545 118.700 0.176 0.000 2.084 120 N HA -0.174 4.566 4.740 0.000 0.000 0.190 120 N C 1.701 177.293 175.510 0.137 0.000 1.030 120 N CA 0.683 53.811 53.050 0.130 0.000 0.849 120 N CB -0.705 37.844 38.487 0.103 0.000 1.012 120 N HN 0.287 nan 8.380 nan 0.000 0.423 121 Y N 0.321 120.597 120.300 -0.041 0.000 2.097 121 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 121 Y C 1.900 177.721 175.900 -0.132 0.000 1.152 121 Y CA 1.700 59.709 58.100 -0.152 0.000 1.136 121 Y CB -0.670 37.588 38.460 -0.336 0.000 0.975 121 Y HN 0.167 nan 8.280 nan 0.000 0.498 122 Y N -0.716 119.661 120.300 0.128 0.000 2.200 122 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 122 Y C 2.671 178.619 175.900 0.079 0.000 1.137 122 Y CA 0.763 58.880 58.100 0.027 0.000 1.163 122 Y CB -0.619 37.843 38.460 0.005 0.000 0.988 122 Y HN 0.230 nan 8.280 nan 0.000 0.518 123 A N 0.381 123.403 122.820 0.337 0.000 1.972 123 A HA -0.204 4.117 4.320 0.000 0.000 0.219 123 A C 2.060 179.687 177.584 0.072 0.000 1.169 123 A CA 1.605 53.752 52.037 0.183 0.000 0.635 123 A CB -0.453 18.575 19.000 0.046 0.000 0.810 123 A HN 0.386 nan 8.150 nan 0.000 0.446 124 K N -0.303 120.113 120.400 0.026 0.000 2.148 124 K HA -0.122 4.198 4.320 0.000 0.000 0.204 124 K C 1.750 178.324 176.600 -0.043 0.000 1.050 124 K CA 1.339 57.613 56.287 -0.021 0.000 0.942 124 K CB -0.108 32.365 32.500 -0.045 0.000 0.724 124 K HN 0.647 nan 8.250 nan 0.000 0.446 125 Q N 0.672 120.433 119.800 -0.064 0.000 2.444 125 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 125 Q C -0.458 175.555 176.000 0.022 0.000 0.948 125 Q CA 0.207 55.979 55.803 -0.052 0.000 0.946 125 Q CB 0.144 28.832 28.738 -0.083 0.000 1.027 125 Q HN 0.141 nan 8.270 nan 0.000 0.513 126 K N 0.928 121.359 120.400 0.051 0.000 3.419 126 K HA -0.185 4.135 4.320 0.000 0.000 0.272 126 K C -0.691 175.959 176.600 0.083 0.000 0.973 126 K CA 0.038 56.363 56.287 0.063 0.000 0.749 126 K CB -1.461 31.058 32.500 0.032 0.000 1.403 126 K HN 0.159 nan 8.250 nan 0.000 0.456 127 I N 0.565 121.217 120.570 0.136 0.000 2.529 127 I HA 0.051 4.221 4.170 0.000 0.000 0.284 127 I C 0.766 176.941 176.117 0.097 0.000 1.082 127 I CA 0.709 62.083 61.300 0.124 0.000 1.406 127 I CB 1.533 39.627 38.000 0.156 0.000 1.405 127 I HN 0.193 nan 8.210 nan 0.000 0.548 128 T N 6.096 120.693 114.554 0.073 0.000 2.841 128 T HA 0.674 5.025 4.350 0.000 0.000 0.283 128 T C -1.142 173.607 174.700 0.082 0.000 1.000 128 T CA -0.553 61.583 62.100 0.061 0.000 0.977 128 T CB 0.765 69.663 68.868 0.049 0.000 0.979 128 T HN 0.230 nan 8.240 nan 0.000 0.446 129 V N 4.315 124.274 119.914 0.076 0.000 2.448 129 V HA 0.736 4.856 4.120 0.000 0.000 0.295 129 V C 0.955 177.180 176.094 0.219 0.000 1.025 129 V CA -0.750 61.644 62.300 0.157 0.000 0.859 129 V CB 1.536 33.405 31.823 0.078 0.000 0.988 129 V HN 1.059 nan 8.190 nan 0.000 0.431 130 G N 3.561 112.536 108.800 0.290 0.000 2.425 130 G HA2 0.660 4.620 3.960 0.000 0.000 0.302 130 G HA3 0.660 4.620 3.960 0.000 0.000 0.302 130 G C -1.102 174.044 174.900 0.409 0.000 1.159 130 G CA -0.516 44.791 45.100 0.344 0.000 0.865 130 G HN 0.654 nan 8.290 nan 0.000 0.515 131 L N 2.121 123.546 121.223 0.337 0.000 2.457 131 L HA 0.422 4.762 4.340 0.000 0.000 0.266 131 L C 0.289 177.367 176.870 0.347 0.000 0.979 131 L CA -0.726 54.281 54.840 0.278 0.000 0.857 131 L CB 1.687 43.782 42.059 0.060 0.000 1.213 131 L HN 0.753 nan 8.230 nan 0.000 0.418 132 T N 1.186 115.898 114.554 0.263 0.000 2.909 132 T HA 0.619 4.969 4.350 0.000 0.000 0.286 132 T C -0.487 174.277 174.700 0.108 0.000 1.002 132 T CA -0.663 61.552 62.100 0.192 0.000 1.074 132 T CB 2.244 71.165 68.868 0.088 0.000 0.984 132 T HN 0.355 nan 8.240 nan 0.000 0.495 133 V N 2.944 122.868 119.914 0.016 0.000 2.852 133 V HA 0.596 4.716 4.120 0.000 0.000 0.300 133 V C -2.018 174.000 176.094 -0.128 0.000 1.205 133 V CA -1.047 61.199 62.300 -0.089 0.000 0.940 133 V CB 1.494 33.103 31.823 -0.357 0.000 1.047 133 V HN 0.899 nan 8.190 nan 0.000 0.429 134 F N 4.642 124.489 119.950 -0.171 0.000 2.450 134 F HA 0.907 5.434 4.527 0.000 0.000 0.332 134 F C 0.543 176.275 175.800 -0.113 0.000 1.093 134 F CA -0.132 57.800 58.000 -0.113 0.000 1.003 134 F CB 2.261 41.197 39.000 -0.107 0.000 1.151 134 F HN 0.736 nan 8.300 nan 0.000 0.474 135 A N 2.570 125.448 122.820 0.097 0.000 2.547 135 A HA 0.674 4.994 4.320 0.000 0.000 0.279 135 A C -1.531 176.103 177.584 0.082 0.000 1.088 135 A CA -0.658 51.435 52.037 0.094 0.000 0.796 135 A CB 0.787 19.834 19.000 0.078 0.000 1.308 135 A HN 0.905 nan 8.150 nan 0.000 0.415 136 V N 0.845 120.793 119.914 0.056 0.000 2.735 136 V HA 0.992 5.113 4.120 0.000 0.000 0.310 136 V C 0.646 176.775 176.094 0.058 0.000 1.061 136 V CA 0.422 62.748 62.300 0.044 0.000 0.913 136 V CB 0.814 32.653 31.823 0.028 0.000 1.005 136 V HN 2.800 nan 8.190 nan 0.000 0.428 137 G N 5.046 113.881 108.800 0.058 0.000 2.527 137 G HA2 -0.301 3.659 3.960 0.000 0.000 0.268 137 G HA3 -0.301 3.659 3.960 0.000 0.000 0.268 137 G C 0.910 175.848 174.900 0.063 0.000 1.175 137 G CA 0.985 46.125 45.100 0.066 0.000 0.962 137 G HN 1.691 nan 8.290 nan 0.000 0.560 138 R N 0.377 120.927 120.500 0.084 0.000 2.148 138 R HA -0.035 4.305 4.340 0.000 0.000 0.227 138 R C 2.206 178.434 176.300 -0.120 0.000 1.103 138 R CA 2.429 58.473 56.100 -0.093 0.000 0.983 138 R CB -0.850 29.401 30.300 -0.081 0.000 0.874 138 R HN 0.726 nan 8.270 nan 0.000 0.451 139 Y N 1.749 122.022 120.300 -0.045 0.000 2.241 139 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 139 Y C 2.520 178.417 175.900 -0.004 0.000 1.166 139 Y CA 1.285 59.423 58.100 0.063 0.000 1.203 139 Y CB -0.221 38.350 38.460 0.186 0.000 0.977 139 Y HN -0.041 nan 8.280 nan 0.000 0.529 140 I N 0.222 120.852 120.570 0.100 0.000 2.099 140 I HA -0.311 3.859 4.170 0.000 0.000 0.239 140 I C 2.345 178.433 176.117 -0.047 0.000 1.066 140 I CA 1.681 62.999 61.300 0.031 0.000 1.324 140 I CB -0.483 37.522 38.000 0.009 0.000 1.037 140 I HN 0.312 nan 8.210 nan 0.000 0.401 141 E N 0.269 120.378 120.200 -0.152 0.000 2.150 141 E HA -0.216 4.134 4.350 0.000 0.000 0.193 141 E C 1.999 178.484 176.600 -0.192 0.000 0.985 141 E CA 1.358 57.650 56.400 -0.180 0.000 0.814 141 E CB -0.741 28.818 29.700 -0.235 0.000 0.752 141 E HN 0.598 nan 8.360 nan 0.000 0.466 142 H N -0.498 118.374 119.070 -0.331 0.000 2.395 142 H HA 0.009 4.565 4.556 0.000 0.000 0.299 142 H C 1.030 175.971 175.328 -0.645 0.000 1.070 142 H CA 1.303 56.944 56.048 -0.677 0.000 1.356 142 H CB -0.077 28.898 29.762 -1.311 0.000 1.401 142 H HN 0.382 nan 8.280 nan 0.000 0.524 143 Y N -1.811 118.537 120.300 0.080 0.000 2.435 143 Y HA 0.172 4.722 4.550 0.000 0.000 0.270 143 Y C 2.307 178.251 175.900 0.074 0.000 1.093 143 Y CA -0.304 57.832 58.100 0.061 0.000 1.226 143 Y CB 0.516 38.996 38.460 0.033 0.000 1.289 143 Y HN -0.093 nan 8.280 nan 0.000 0.529 144 L N 1.214 122.549 121.223 0.186 0.000 2.013 144 L HA -0.292 4.048 4.340 0.000 0.000 0.212 144 L C 2.421 179.358 176.870 0.112 0.000 1.073 144 L CA 2.416 57.326 54.840 0.116 0.000 0.753 144 L CB -0.142 41.946 42.059 0.049 0.000 0.890 144 L HN 0.419 nan 8.230 nan 0.000 0.432 145 E N -0.088 120.152 120.200 0.066 0.000 2.051 145 E HA -0.317 4.033 4.350 0.000 0.000 0.192 145 E C 2.033 178.666 176.600 0.054 0.000 0.991 145 E CA 1.727 58.144 56.400 0.028 0.000 0.799 145 E CB -0.079 29.625 29.700 0.007 0.000 0.748 145 E HN 0.459 nan 8.360 nan 0.000 0.449 146 E N -0.662 119.601 120.200 0.105 0.000 2.110 146 E HA -0.196 4.154 4.350 0.000 0.000 0.193 146 E C 1.806 178.489 176.600 0.139 0.000 0.988 146 E CA 1.078 57.546 56.400 0.113 0.000 0.804 146 E CB -0.244 29.541 29.700 0.142 0.000 0.745 146 E HN 0.393 nan 8.360 nan 0.000 0.458 147 F N 0.996 120.961 119.950 0.025 0.000 2.075 147 F HA -0.175 4.352 4.527 0.000 0.000 0.297 147 F C 1.805 177.570 175.800 -0.058 0.000 1.113 147 F CA 1.445 59.448 58.000 0.006 0.000 1.218 147 F CB -0.144 38.842 39.000 -0.023 0.000 0.984 147 F HN -0.017 nan 8.300 nan 0.000 0.472 148 L N -0.447 120.800 121.223 0.041 0.000 2.046 148 L HA -0.227 4.113 4.340 0.000 0.000 0.208 148 L C 2.407 179.075 176.870 -0.337 0.000 1.077 148 L CA 1.797 56.455 54.840 -0.304 0.000 0.747 148 L CB -1.313 40.591 42.059 -0.259 0.000 0.896 148 L HN 0.168 nan 8.230 nan 0.000 0.432 149 T N -0.554 113.900 114.554 -0.167 0.000 2.746 149 T HA -0.174 4.176 4.350 0.000 0.000 0.267 149 T C 2.132 176.761 174.700 -0.119 0.000 1.039 149 T CA 1.790 63.816 62.100 -0.124 0.000 1.142 149 T CB -0.174 68.661 68.868 -0.056 0.000 0.866 149 T HN 0.564 nan 8.240 nan 0.000 0.444 150 S N 1.512 117.173 115.700 -0.066 0.000 2.406 150 S HA 0.132 4.602 4.470 0.000 0.000 0.228 150 S C 2.411 176.950 174.600 -0.102 0.000 1.020 150 S CA 0.809 59.035 58.200 0.042 0.000 0.965 150 S CB -0.480 62.852 63.200 0.219 0.000 0.798 150 S HN 0.466 nan 8.310 nan 0.000 0.488 151 A N 3.118 125.723 122.820 -0.358 0.000 1.902 151 A HA -0.150 4.171 4.320 0.000 0.000 0.217 151 A C 2.231 179.620 177.584 -0.326 0.000 1.181 151 A CA 1.607 53.161 52.037 -0.805 0.000 0.623 151 A CB -1.239 17.161 19.000 -1.000 0.000 0.818 151 A HN 0.723 nan 8.150 nan 0.000 0.443 152 N N -0.216 118.357 118.700 -0.212 0.000 2.104 152 N HA -0.223 4.517 4.740 0.000 0.000 0.190 152 N C 1.833 177.310 175.510 -0.056 0.000 1.024 152 N CA 1.839 54.896 53.050 0.012 0.000 0.853 152 N CB -0.188 38.276 38.487 -0.039 0.000 1.008 152 N HN 0.616 nan 8.380 nan 0.000 0.424 153 K N -1.058 119.236 120.400 -0.176 0.000 2.243 153 K HA -0.066 4.254 4.320 0.000 0.000 0.201 153 K C 1.013 177.395 176.600 -0.364 0.000 1.051 153 K CA 0.872 56.982 56.287 -0.295 0.000 0.970 153 K CB 0.122 32.370 32.500 -0.419 0.000 0.755 153 K HN 0.323 nan 8.250 nan 0.000 0.465 154 H N -1.883 117.121 119.070 -0.111 0.000 3.255 154 H HA 0.064 4.620 4.556 0.000 0.000 0.256 154 H C -0.658 174.598 175.328 -0.119 0.000 1.049 154 H CA -0.300 55.697 56.048 -0.085 0.000 1.202 154 H CB 0.281 30.042 29.762 -0.001 0.000 1.497 154 H HN 0.029 nan 8.280 nan 0.000 0.503 155 F N 3.572 123.300 119.950 -0.370 0.000 2.413 155 F HA 0.208 4.735 4.527 0.000 0.000 0.359 155 F C 0.646 176.377 175.800 -0.116 0.000 1.122 155 F CA -0.647 57.137 58.000 -0.361 0.000 1.160 155 F CB 0.336 38.965 39.000 -0.620 0.000 1.146 155 F HN -0.024 nan 8.300 nan 0.000 0.514 156 M N 5.288 124.599 119.600 -0.482 0.000 2.206 156 M HA -0.186 4.294 4.480 0.000 0.000 0.197 156 M C -0.516 175.750 176.300 -0.056 0.000 0.375 156 M CA 0.328 55.402 55.300 -0.376 0.000 0.410 156 M CB -2.881 29.326 32.600 -0.654 0.000 1.204 156 M HN 0.173 nan 8.290 nan 0.000 0.932 157 V N 0.239 120.154 119.914 0.003 0.000 2.788 157 V HA 0.357 4.477 4.120 0.000 0.000 0.307 157 V C 1.749 177.867 176.094 0.041 0.000 1.069 157 V CA 1.510 63.824 62.300 0.024 0.000 1.173 157 V CB 0.937 32.776 31.823 0.026 0.000 0.925 157 V HN 1.036 nan 8.190 nan 0.000 0.492 158 G N 2.979 111.749 108.800 -0.049 0.000 2.141 158 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 158 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 158 G C 0.002 174.624 174.900 -0.464 0.000 0.982 158 G CA 0.156 45.132 45.100 -0.206 0.000 0.662 158 G HN 0.855 nan 8.290 nan 0.000 0.527 159 H N -0.696 118.341 119.070 -0.056 0.000 2.961 159 H HA 0.355 4.912 4.556 0.000 0.000 0.371 159 H C -2.796 172.491 175.328 -0.070 0.000 1.190 159 H CA -1.786 54.228 56.048 -0.057 0.000 1.138 159 H CB 2.149 31.862 29.762 -0.081 0.000 1.816 159 H HN 0.012 nan 8.280 nan 0.000 0.551 160 P HA 0.045 nan 4.420 nan 0.000 0.267 160 P C -0.610 176.675 177.300 -0.025 0.000 1.205 160 P CA 0.049 63.150 63.100 0.002 0.000 0.765 160 P CB 0.700 32.406 31.700 0.011 0.000 0.828 161 V N 5.298 125.149 119.914 -0.105 0.000 2.789 161 V HA 0.454 4.575 4.120 0.000 0.000 0.311 161 V C -0.098 175.780 176.094 -0.360 0.000 1.073 161 V CA -0.539 61.644 62.300 -0.195 0.000 0.921 161 V CB 2.193 33.873 31.823 -0.238 0.000 1.009 161 V HN 0.355 nan 8.190 nan 0.000 0.426 162 I N 4.061 124.402 120.570 -0.381 0.000 2.418 162 I HA 0.463 4.633 4.170 0.000 0.000 0.287 162 I C -1.102 174.651 176.117 -0.606 0.000 1.008 162 I CA -0.237 60.777 61.300 -0.476 0.000 1.104 162 I CB 1.682 39.434 38.000 -0.414 0.000 1.264 162 I HN 0.433 nan 8.210 nan 0.000 0.438 163 F N 5.482 125.316 119.950 -0.193 0.000 2.405 163 F HA 0.375 4.902 4.527 0.000 0.000 0.355 163 F C -0.383 175.333 175.800 -0.140 0.000 1.121 163 F CA -0.630 57.306 58.000 -0.106 0.000 1.112 163 F CB 0.766 39.778 39.000 0.019 0.000 1.126 163 F HN 0.311 nan 8.300 nan 0.000 0.481 164 Y N 4.515 125.008 120.300 0.321 0.000 2.417 164 Y HA 0.474 5.024 4.550 0.000 0.000 0.336 164 Y C -0.055 175.922 175.900 0.128 0.000 0.961 164 Y CA -0.760 57.484 58.100 0.241 0.000 1.215 164 Y CB 0.611 39.161 38.460 0.150 0.000 1.120 164 Y HN 0.353 nan 8.280 nan 0.000 0.499 165 I N 4.894 125.639 120.570 0.293 0.000 2.312 165 I HA 0.310 4.480 4.170 0.000 0.000 0.290 165 I C -0.606 175.523 176.117 0.021 0.000 1.008 165 I CA -0.613 60.757 61.300 0.117 0.000 1.226 165 I CB 0.982 39.085 38.000 0.171 0.000 1.371 165 I HN 0.470 nan 8.210 nan 0.000 0.468 166 M N 7.979 127.441 119.600 -0.231 0.000 2.101 166 M HA 0.441 4.921 4.480 0.000 0.000 0.340 166 M C -0.427 175.778 176.300 -0.160 0.000 1.057 166 M CA -0.537 54.567 55.300 -0.326 0.000 0.984 166 M CB 1.481 33.461 32.600 -1.034 0.000 1.560 166 M HN 0.433 nan 8.290 nan 0.000 0.435 167 V N 0.240 120.136 119.914 -0.030 0.000 3.102 167 V HA 0.723 4.843 4.120 0.000 0.000 0.312 167 V C 0.053 176.172 176.094 0.040 0.000 1.135 167 V CA -0.730 61.581 62.300 0.019 0.000 1.022 167 V CB 2.183 34.021 31.823 0.025 0.000 1.056 167 V HN 0.838 nan 8.190 nan 0.000 0.436 168 D N -0.279 120.149 120.400 0.046 0.000 2.327 168 D HA 0.068 4.708 4.640 0.000 0.000 0.205 168 D C 0.095 176.416 176.300 0.035 0.000 0.989 168 D CA 0.576 54.603 54.000 0.046 0.000 0.873 168 D CB 0.432 41.259 40.800 0.046 0.000 0.955 168 D HN 0.641 nan 8.370 nan 0.000 0.515 169 D N 1.055 121.472 120.400 0.029 0.000 2.389 169 D HA 0.052 4.692 4.640 0.000 0.000 0.256 169 D C 1.443 177.755 176.300 0.019 0.000 1.239 169 D CA -0.527 53.486 54.000 0.021 0.000 0.925 169 D CB 2.010 42.819 40.800 0.015 0.000 1.145 169 D HN -0.108 nan 8.370 nan 0.000 0.542 170 V N 2.224 122.150 119.914 0.020 0.000 2.626 170 V HA -0.133 3.987 4.120 0.000 0.000 0.252 170 V C 1.815 177.919 176.094 0.017 0.000 1.067 170 V CA 2.117 64.429 62.300 0.020 0.000 1.081 170 V CB -0.767 31.064 31.823 0.012 0.000 0.686 170 V HN 0.479 nan 8.190 nan 0.000 0.468 171 S N 0.349 116.055 115.700 0.011 0.000 2.507 171 S HA -0.024 4.447 4.470 0.000 0.000 0.235 171 S C 1.879 176.481 174.600 0.004 0.000 0.988 171 S CA 1.018 59.222 58.200 0.007 0.000 0.944 171 S CB -0.552 62.651 63.200 0.004 0.000 0.762 171 S HN 0.737 nan 8.310 nan 0.000 0.526 172 R N 0.297 120.799 120.500 0.003 0.000 2.397 172 R HA 0.354 4.694 4.340 0.000 0.000 0.241 172 R C 0.426 176.724 176.300 -0.005 0.000 0.914 172 R CA -0.059 56.038 56.100 -0.005 0.000 1.071 172 R CB 0.113 30.406 30.300 -0.011 0.000 1.116 172 R HN 0.624 nan 8.270 nan 0.000 0.524 173 M N 2.356 121.960 119.600 0.006 0.000 2.188 173 M HA 0.317 4.798 4.480 0.000 0.000 0.354 173 M C -2.249 174.048 176.300 -0.004 0.000 1.342 173 M CA -1.636 53.667 55.300 0.006 0.000 1.117 173 M CB 0.636 33.252 32.600 0.026 0.000 1.670 173 M HN -0.273 nan 8.290 nan 0.000 0.466 174 P HA 0.124 nan 4.420 nan 0.000 0.271 174 P C -1.406 175.856 177.300 -0.063 0.000 1.216 174 P CA -0.010 63.068 63.100 -0.036 0.000 0.776 174 P CB 0.707 32.385 31.700 -0.037 0.000 0.881 175 L N 4.561 125.752 121.223 -0.053 0.000 2.301 175 L HA 0.416 4.757 4.340 0.000 0.000 0.278 175 L C 0.714 177.532 176.870 -0.086 0.000 1.022 175 L CA -0.891 53.906 54.840 -0.072 0.000 0.854 175 L CB 0.601 42.660 42.059 -0.001 0.000 1.226 175 L HN 0.383 nan 8.230 nan 0.000 0.429 176 I N -0.726 119.755 120.570 -0.149 0.000 2.793 176 I HA 0.490 4.660 4.170 0.000 0.000 0.313 176 I C 0.030 176.087 176.117 -0.100 0.000 0.998 176 I CA -0.710 60.523 61.300 -0.113 0.000 1.140 176 I CB 1.495 39.420 38.000 -0.125 0.000 1.327 176 I HN 0.491 nan 8.210 nan 0.000 0.491 177 E N 3.822 123.986 120.200 -0.059 0.000 2.289 177 E HA 0.385 4.735 4.350 0.000 0.000 0.278 177 E C -1.292 175.290 176.600 -0.030 0.000 1.032 177 E CA -0.571 55.811 56.400 -0.030 0.000 0.854 177 E CB 0.986 30.676 29.700 -0.017 0.000 1.046 177 E HN 0.571 nan 8.360 nan 0.000 0.409 178 L N 3.217 124.441 121.223 0.001 0.000 2.375 178 L HA 0.528 4.868 4.340 0.000 0.000 0.268 178 L C 0.865 177.752 176.870 0.029 0.000 1.058 178 L CA -0.735 54.123 54.840 0.031 0.000 0.803 178 L CB 1.549 43.662 42.059 0.091 0.000 1.212 178 L HN 0.661 nan 8.230 nan 0.000 0.451 179 G N 0.582 109.399 108.800 0.029 0.000 2.557 179 G HA2 0.521 4.481 3.960 0.000 0.000 0.302 179 G HA3 0.521 4.481 3.960 0.000 0.000 0.302 179 G C -2.663 172.243 174.900 0.011 0.000 1.311 179 G CA -1.381 43.725 45.100 0.011 0.000 1.030 179 G HN 0.342 nan 8.290 nan 0.000 0.509 180 P HA 0.091 nan 4.420 nan 0.000 0.261 180 P C 0.585 177.877 177.300 -0.015 0.000 1.173 180 P CA 0.464 63.558 63.100 -0.009 0.000 0.760 180 P CB 0.257 31.947 31.700 -0.017 0.000 0.783 181 L N -1.209 120.003 121.223 -0.018 0.000 4.696 181 L HA -0.284 4.056 4.340 0.000 0.000 0.425 181 L C 0.381 177.222 176.870 -0.048 0.000 1.115 181 L CA 0.784 55.607 54.840 -0.030 0.000 0.996 181 L CB -1.190 40.847 42.059 -0.036 0.000 2.077 181 L HN 0.478 nan 8.230 nan 0.000 0.792 182 R N 0.225 120.706 120.500 -0.033 0.000 2.664 182 R HA 0.814 5.154 4.340 0.000 0.000 0.286 182 R C 0.068 176.363 176.300 -0.009 0.000 0.967 182 R CA 0.341 56.399 56.100 -0.070 0.000 0.933 182 R CB 2.044 32.366 30.300 0.037 0.000 1.146 182 R HN 0.260 nan 8.270 nan 0.000 0.468 183 S N 0.885 116.568 115.700 -0.028 0.000 2.672 183 S HA 0.817 5.287 4.470 0.000 0.000 0.271 183 S C -1.195 173.527 174.600 0.203 0.000 1.171 183 S CA -0.939 57.322 58.200 0.102 0.000 0.817 183 S CB 1.248 64.455 63.200 0.010 0.000 1.150 183 S HN 0.609 nan 8.310 nan 0.000 0.478 184 F N -1.217 118.705 119.950 -0.047 0.000 2.877 184 F HA 0.867 5.394 4.527 0.000 0.000 0.319 184 F C -2.128 173.639 175.800 -0.056 0.000 1.174 184 F CA -1.198 56.778 58.000 -0.041 0.000 0.903 184 F CB 1.123 40.186 39.000 0.105 0.000 1.357 184 F HN 0.955 nan 8.300 nan 0.000 0.472 185 K N 1.016 121.246 120.400 -0.284 0.000 2.546 185 K HA 0.756 5.076 4.320 0.000 0.000 0.264 185 K C -2.309 174.204 176.600 -0.146 0.000 0.937 185 K CA -1.064 54.933 56.287 -0.484 0.000 0.833 185 K CB 2.615 34.902 32.500 -0.356 0.000 1.378 185 K HN 0.586 nan 8.250 nan 0.000 0.432 186 V N 1.710 121.426 119.914 -0.331 0.000 2.581 186 V HA 0.596 4.717 4.120 0.000 0.000 0.303 186 V C -1.099 174.736 176.094 -0.431 0.000 1.041 186 V CA -0.702 61.515 62.300 -0.138 0.000 0.907 186 V CB 0.850 32.672 31.823 -0.002 0.000 0.994 186 V HN 0.659 nan 8.190 nan 0.000 0.442 187 F N 1.876 121.816 119.950 -0.017 0.000 2.556 187 F HA 0.535 5.063 4.527 0.000 0.000 0.314 187 F C 0.064 175.849 175.800 -0.026 0.000 1.106 187 F CA -0.772 57.221 58.000 -0.013 0.000 0.911 187 F CB 2.082 41.075 39.000 -0.011 0.000 1.190 187 F HN 0.342 nan 8.300 nan 0.000 0.448 188 K N 4.945 125.449 120.400 0.174 0.000 2.201 188 K HA 0.687 5.007 4.320 0.000 0.000 0.278 188 K C -0.946 175.726 176.600 0.120 0.000 1.027 188 K CA -0.340 56.010 56.287 0.104 0.000 0.909 188 K CB 0.712 33.254 32.500 0.071 0.000 1.062 188 K HN 0.743 nan 8.250 nan 0.000 0.465 189 I N -0.051 120.573 120.570 0.090 0.000 2.846 189 I HA 0.445 4.615 4.170 0.000 0.000 0.307 189 I C -0.788 175.376 176.117 0.077 0.000 1.053 189 I CA -1.307 60.050 61.300 0.095 0.000 1.050 189 I CB 1.794 39.861 38.000 0.113 0.000 1.239 189 I HN 0.495 nan 8.210 nan 0.000 0.439 190 K N 4.755 125.197 120.400 0.070 0.000 2.379 190 K HA 0.354 4.674 4.320 0.000 0.000 0.284 190 K C -2.306 174.327 176.600 0.055 0.000 1.044 190 K CA -1.290 55.029 56.287 0.053 0.000 0.974 190 K CB 0.535 33.060 32.500 0.042 0.000 0.962 190 K HN 0.490 nan 8.250 nan 0.000 0.474 191 P HA 0.121 nan 4.420 nan 0.000 0.281 191 P C -0.968 176.352 177.300 0.033 0.000 1.252 191 P CA -0.254 62.872 63.100 0.043 0.000 0.778 191 P CB 1.148 32.871 31.700 0.039 0.000 0.895 192 E N 2.549 122.765 120.200 0.027 0.000 2.345 192 E HA 0.153 4.503 4.350 0.000 0.000 0.259 192 E C 1.035 177.649 176.600 0.023 0.000 1.117 192 E CA -0.495 55.916 56.400 0.019 0.000 0.913 192 E CB 1.300 31.004 29.700 0.007 0.000 1.057 192 E HN 0.394 nan 8.360 nan 0.000 0.432 193 K N 0.884 121.295 120.400 0.019 0.000 2.044 193 K HA 0.034 4.354 4.320 0.000 0.000 0.204 193 K C 0.512 177.134 176.600 0.037 0.000 1.049 193 K CA 0.673 56.977 56.287 0.028 0.000 0.945 193 K CB 0.130 32.643 32.500 0.021 0.000 0.724 193 K HN 0.224 nan 8.250 nan 0.000 0.440 194 R N 1.605 122.107 120.500 0.004 0.000 2.390 194 R HA 0.016 4.356 4.340 0.000 0.000 0.291 194 R C 1.217 177.515 176.300 -0.004 0.000 1.070 194 R CA -0.356 55.727 56.100 -0.028 0.000 1.014 194 R CB 0.417 30.646 30.300 -0.118 0.000 1.007 194 R HN 0.463 nan 8.270 nan 0.000 0.466 195 W N 3.327 124.594 121.300 -0.056 0.000 2.421 195 W HA -0.183 4.477 4.660 0.000 0.000 0.270 195 W C 0.173 176.604 176.519 -0.147 0.000 1.233 195 W CA 0.571 57.858 57.345 -0.097 0.000 1.226 195 W CB -0.102 29.316 29.460 -0.070 0.000 1.121 195 W HN 0.559 nan 8.180 nan 0.000 0.579 196 Q N 0.988 120.434 119.800 -0.590 0.000 2.245 196 Q HA -0.090 4.251 4.340 0.000 0.000 0.201 196 Q C 1.655 177.482 176.000 -0.288 0.000 0.955 196 Q CA 1.660 57.015 55.803 -0.745 0.000 0.870 196 Q CB -0.306 27.787 28.738 -1.076 0.000 0.945 196 Q HN 0.188 nan 8.270 nan 0.000 0.461 197 D N 0.062 120.353 120.400 -0.181 0.000 2.249 197 D HA -0.009 4.631 4.640 0.000 0.000 0.205 197 D C 1.709 177.977 176.300 -0.054 0.000 0.962 197 D CA 0.568 54.518 54.000 -0.083 0.000 0.860 197 D CB 0.174 40.940 40.800 -0.056 0.000 0.955 197 D HN 0.249 nan 8.370 nan 0.000 0.505 198 I N 0.655 121.197 120.570 -0.047 0.000 2.142 198 I HA -0.264 3.906 4.170 0.000 0.000 0.240 198 I C 2.510 178.553 176.117 -0.122 0.000 1.078 198 I CA 0.981 62.248 61.300 -0.056 0.000 1.343 198 I CB -0.166 37.813 38.000 -0.035 0.000 1.046 198 I HN -0.054 nan 8.210 nan 0.000 0.405 199 S N 0.332 115.987 115.700 -0.076 0.000 2.402 199 S HA -0.122 4.348 4.470 0.000 0.000 0.229 199 S C 2.009 176.551 174.600 -0.097 0.000 1.021 199 S CA 1.229 59.378 58.200 -0.084 0.000 0.974 199 S CB -0.082 63.157 63.200 0.064 0.000 0.800 199 S HN 0.294 nan 8.310 nan 0.000 0.484 200 M N -0.230 119.334 119.600 -0.059 0.000 2.435 200 M HA 0.178 4.659 4.480 0.000 0.000 0.265 200 M C 1.887 178.197 176.300 0.016 0.000 1.104 200 M CA 0.557 55.850 55.300 -0.011 0.000 1.140 200 M CB -0.157 32.447 32.600 0.005 0.000 1.372 200 M HN 0.281 nan 8.290 nan 0.000 0.456 201 M N 0.116 119.693 119.600 -0.039 0.000 2.476 201 M HA -0.047 4.433 4.480 0.000 0.000 0.262 201 M C 1.835 177.987 176.300 -0.246 0.000 1.079 201 M CA 1.278 56.529 55.300 -0.081 0.000 1.104 201 M CB -0.774 31.793 32.600 -0.054 0.000 1.409 201 M HN 0.237 nan 8.290 nan 0.000 0.467 202 R N -0.539 119.725 120.500 -0.394 0.000 2.105 202 R HA -0.143 4.197 4.340 0.000 0.000 0.239 202 R C 2.071 178.189 176.300 -0.303 0.000 1.135 202 R CA 1.169 56.840 56.100 -0.715 0.000 0.967 202 R CB -0.221 29.420 30.300 -1.099 0.000 0.861 202 R HN 0.322 nan 8.270 nan 0.000 0.442 203 M N 0.623 120.105 119.600 -0.197 0.000 2.108 203 M HA -0.189 4.291 4.480 0.000 0.000 0.261 203 M C 2.167 178.310 176.300 -0.261 0.000 1.066 203 M CA 1.623 56.851 55.300 -0.119 0.000 1.107 203 M CB -0.661 31.946 32.600 0.011 0.000 1.356 203 M HN 0.095 nan 8.290 nan 0.000 0.406 204 K N -0.307 119.737 120.400 -0.594 0.000 2.031 204 K HA -0.089 4.231 4.320 0.000 0.000 0.205 204 K C 1.876 178.274 176.600 -0.336 0.000 1.049 204 K CA 1.585 57.406 56.287 -0.777 0.000 0.939 204 K CB 0.086 31.735 32.500 -1.418 0.000 0.717 204 K HN 0.211 nan 8.250 nan 0.000 0.438 205 T N 1.820 116.263 114.554 -0.185 0.000 2.746 205 T HA -0.115 4.235 4.350 0.000 0.000 0.267 205 T C 1.848 176.610 174.700 0.102 0.000 1.039 205 T CA 1.472 63.593 62.100 0.036 0.000 1.142 205 T CB -0.167 68.841 68.868 0.233 0.000 0.866 205 T HN 0.183 nan 8.240 nan 0.000 0.444 206 I N 1.213 121.832 120.570 0.082 0.000 2.208 206 I HA -0.146 4.024 4.170 0.000 0.000 0.245 206 I C 2.890 178.966 176.117 -0.069 0.000 1.097 206 I CA 1.354 62.668 61.300 0.024 0.000 1.363 206 I CB -0.760 37.264 38.000 0.040 0.000 1.051 206 I HN 0.324 nan 8.210 nan 0.000 0.413 207 G N 0.397 109.140 108.800 -0.096 0.000 2.421 207 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 207 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 207 G C 1.503 176.310 174.900 -0.155 0.000 1.171 207 G CA 0.665 45.688 45.100 -0.128 0.000 0.775 207 G HN 0.430 nan 8.290 nan 0.000 0.543 208 E N -0.189 119.915 120.200 -0.160 0.000 2.077 208 E HA -0.131 4.219 4.350 0.000 0.000 0.193 208 E C 2.246 178.656 176.600 -0.316 0.000 0.989 208 E CA 1.035 57.307 56.400 -0.214 0.000 0.800 208 E CB -0.207 29.361 29.700 -0.221 0.000 0.746 208 E HN 0.587 nan 8.360 nan 0.000 0.452 209 H N 0.204 119.080 119.070 -0.324 0.000 2.457 209 H HA -0.007 4.550 4.556 0.000 0.000 0.294 209 H C 1.949 176.876 175.328 -0.669 0.000 1.064 209 H CA 1.008 56.742 56.048 -0.523 0.000 1.330 209 H CB 0.061 29.458 29.762 -0.607 0.000 1.395 209 H HN 0.113 nan 8.280 nan 0.000 0.541 210 I N -0.071 120.281 120.570 -0.363 0.000 2.163 210 I HA -0.229 3.941 4.170 0.000 0.000 0.240 210 I C 2.432 178.343 176.117 -0.344 0.000 1.081 210 I CA 1.335 62.415 61.300 -0.367 0.000 1.353 210 I CB -0.231 37.619 38.000 -0.249 0.000 1.054 210 I HN 0.258 nan 8.210 nan 0.000 0.407 211 V N -0.545 119.215 119.914 -0.256 0.000 2.515 211 V HA -0.102 4.018 4.120 0.000 0.000 0.250 211 V C 2.432 178.438 176.094 -0.146 0.000 1.058 211 V CA 1.589 63.772 62.300 -0.196 0.000 1.064 211 V CB -0.886 30.860 31.823 -0.128 0.000 0.675 211 V HN 0.306 nan 8.190 nan 0.000 0.461 212 A N 0.766 123.483 122.820 -0.171 0.000 1.929 212 A HA -0.070 4.250 4.320 0.000 0.000 0.216 212 A C 2.185 179.841 177.584 0.121 0.000 1.176 212 A CA 1.867 53.881 52.037 -0.038 0.000 0.628 212 A CB -0.520 18.433 19.000 -0.078 0.000 0.816 212 A HN 1.009 nan 8.150 nan 0.000 0.444 213 H N -4.179 114.873 119.070 -0.031 0.000 3.090 213 H HA 0.200 4.756 4.556 0.000 0.000 0.206 213 H C 1.590 176.905 175.328 -0.021 0.000 0.936 213 H CA 0.472 56.572 56.048 0.087 0.000 0.937 213 H CB -0.630 29.203 29.762 0.119 0.000 1.091 213 H HN 0.325 nan 8.280 nan 0.000 0.605 214 I N 1.860 122.047 120.570 -0.638 0.000 2.264 214 I HA -0.256 3.914 4.170 0.000 0.000 0.248 214 I C 2.736 178.720 176.117 -0.221 0.000 1.111 214 I CA 1.979 63.058 61.300 -0.368 0.000 1.382 214 I CB -0.262 37.397 38.000 -0.567 0.000 1.060 214 I HN 0.209 nan 8.210 nan 0.000 0.418 215 Q N 1.228 120.811 119.800 -0.362 0.000 2.152 215 Q HA -0.252 4.089 4.340 0.000 0.000 0.206 215 Q C 1.763 177.562 176.000 -0.336 0.000 0.985 215 Q CA 2.025 57.592 55.803 -0.394 0.000 0.863 215 Q CB -0.344 28.061 28.738 -0.556 0.000 0.904 215 Q HN 0.649 nan 8.270 nan 0.000 0.422 216 H N -1.400 117.660 119.070 -0.017 0.000 2.563 216 H HA 0.211 4.767 4.556 0.000 0.000 0.264 216 H C 1.147 176.500 175.328 0.041 0.000 0.957 216 H CA 0.769 56.824 56.048 0.011 0.000 1.173 216 H CB 0.468 30.246 29.762 0.026 0.000 1.420 216 H HN 0.410 nan 8.280 nan 0.000 0.551 217 E N 0.599 120.890 120.200 0.151 0.000 2.251 217 E HA 0.056 4.406 4.350 0.000 0.000 0.194 217 E C 0.237 176.911 176.600 0.124 0.000 0.964 217 E CA 0.440 56.944 56.400 0.174 0.000 0.868 217 E CB 0.990 30.867 29.700 0.296 0.000 0.828 217 E HN 0.235 nan 8.360 nan 0.000 0.481 218 V N -2.061 117.904 119.914 0.085 0.000 3.102 218 V HA 0.325 4.445 4.120 0.000 0.000 0.312 218 V C -0.160 175.908 176.094 -0.045 0.000 1.135 218 V CA -0.867 61.467 62.300 0.057 0.000 1.022 218 V CB 2.169 34.070 31.823 0.129 0.000 1.056 218 V HN -0.181 nan 8.190 nan 0.000 0.436 219 D N 0.216 120.567 120.400 -0.080 0.000 2.262 219 D HA 0.232 4.872 4.640 0.000 0.000 0.212 219 D C -0.247 175.672 176.300 -0.634 0.000 0.964 219 D CA 1.581 55.386 54.000 -0.325 0.000 0.875 219 D CB 0.493 41.141 40.800 -0.253 0.000 0.996 219 D HN 0.505 nan 8.370 nan 0.000 0.497 220 F N 0.182 120.105 119.950 -0.045 0.000 2.576 220 F HA 0.422 4.949 4.527 0.000 0.000 0.313 220 F C -0.531 175.253 175.800 -0.026 0.000 1.078 220 F CA -1.183 56.769 58.000 -0.080 0.000 0.921 220 F CB 2.256 41.185 39.000 -0.119 0.000 1.232 220 F HN -0.311 nan 8.300 nan 0.000 0.459 221 L N 2.648 123.911 121.223 0.067 0.000 2.386 221 L HA 0.713 5.054 4.340 0.000 0.000 0.271 221 L C -1.918 174.874 176.870 -0.131 0.000 0.993 221 L CA -0.640 54.237 54.840 0.062 0.000 0.819 221 L CB 1.441 43.498 42.059 -0.005 0.000 1.294 221 L HN 0.460 nan 8.230 nan 0.000 0.414 222 F N 2.704 122.735 119.950 0.135 0.000 2.522 222 F HA 0.624 5.151 4.527 0.000 0.000 0.324 222 F C -0.335 175.399 175.800 -0.111 0.000 1.077 222 F CA -0.266 57.756 58.000 0.036 0.000 0.944 222 F CB 1.974 41.068 39.000 0.158 0.000 1.175 222 F HN 0.395 nan 8.300 nan 0.000 0.468 223 C N 4.226 123.411 119.300 -0.191 0.000 2.322 223 C HA 0.728 5.188 4.460 0.000 0.000 0.324 223 C C -0.256 174.575 174.990 -0.264 0.000 1.249 223 C CA -1.008 57.791 59.018 -0.365 0.000 1.453 223 C CB -0.119 27.070 27.740 -0.919 0.000 2.145 223 C HN 0.688 nan 8.230 nan 0.000 0.466 224 M N 1.659 121.207 119.600 -0.088 0.000 2.591 224 M HA 0.372 4.852 4.480 0.000 0.000 0.306 224 M C -1.032 175.176 176.300 -0.153 0.000 1.190 224 M CA -0.432 54.822 55.300 -0.077 0.000 0.889 224 M CB 1.764 34.396 32.600 0.054 0.000 1.728 224 M HN 0.507 nan 8.290 nan 0.000 0.458 225 D N 1.050 121.340 120.400 -0.184 0.000 2.389 225 D HA 0.076 4.716 4.640 0.000 0.000 0.247 225 D C 0.654 176.748 176.300 -0.343 0.000 1.128 225 D CA 0.014 53.883 54.000 -0.219 0.000 0.884 225 D CB 1.781 42.440 40.800 -0.234 0.000 1.194 225 D HN 0.335 nan 8.370 nan 0.000 0.441 226 V N 2.305 122.001 119.914 -0.363 0.000 2.548 226 V HA -0.133 3.987 4.120 0.000 0.000 0.249 226 V C 0.532 176.456 176.094 -0.283 0.000 1.055 226 V CA 1.297 63.277 62.300 -0.533 0.000 1.065 226 V CB -0.262 31.409 31.823 -0.254 0.000 0.681 226 V HN 0.615 nan 8.190 nan 0.000 0.462 227 D N 2.102 122.298 120.400 -0.340 0.000 2.671 227 D HA 0.122 4.762 4.640 0.000 0.000 0.228 227 D C 0.057 176.159 176.300 -0.331 0.000 1.102 227 D CA -0.082 53.510 54.000 -0.681 0.000 1.044 227 D CB -0.302 39.856 40.800 -1.071 0.000 1.113 227 D HN 0.804 nan 8.370 nan 0.000 0.480 228 Q N -1.506 118.233 119.800 -0.100 0.000 2.633 228 Q HA 0.623 4.963 4.340 0.000 0.000 0.289 228 Q C -1.737 174.290 176.000 0.045 0.000 0.940 228 Q CA -1.223 54.566 55.803 -0.023 0.000 0.785 228 Q CB 1.574 30.260 28.738 -0.087 0.000 1.467 228 Q HN -0.014 nan 8.270 nan 0.000 0.401 229 V N 1.222 121.125 119.914 -0.019 0.000 2.686 229 V HA 0.472 4.592 4.120 0.000 0.000 0.306 229 V C -1.041 175.006 176.094 -0.079 0.000 1.065 229 V CA -0.706 61.585 62.300 -0.015 0.000 0.894 229 V CB 1.574 33.453 31.823 0.094 0.000 1.004 229 V HN 0.687 nan 8.190 nan 0.000 0.424 230 F N 3.126 123.064 119.950 -0.021 0.000 2.484 230 F HA 0.289 4.816 4.527 0.000 0.000 0.360 230 F C 1.476 177.292 175.800 0.026 0.000 1.101 230 F CA 0.287 58.293 58.000 0.009 0.000 1.251 230 F CB 0.915 39.932 39.000 0.027 0.000 1.132 230 F HN 0.497 nan 8.300 nan 0.000 0.570 231 Q N 0.732 120.569 119.800 0.061 0.000 2.369 231 Q HA 0.183 4.524 4.340 0.000 0.000 0.254 231 Q C -0.168 175.601 176.000 -0.385 0.000 0.858 231 Q CA 0.487 56.267 55.803 -0.039 0.000 0.961 231 Q CB 1.070 29.853 28.738 0.074 0.000 1.119 231 Q HN 0.653 nan 8.270 nan 0.000 0.538 232 D N -0.128 119.966 120.400 -0.509 0.000 2.665 232 D HA 0.176 4.816 4.640 0.000 0.000 0.287 232 D C -0.928 175.223 176.300 -0.248 0.000 1.266 232 D CA -0.507 53.179 54.000 -0.524 0.000 0.830 232 D CB 1.715 42.418 40.800 -0.162 0.000 1.356 232 D HN -0.241 nan 8.370 nan 0.000 0.437 233 K N 0.912 121.305 120.400 -0.012 0.000 2.477 233 K HA -0.042 4.279 4.320 0.000 0.000 0.275 233 K C -0.303 176.389 176.600 0.153 0.000 1.054 233 K CA 0.772 57.139 56.287 0.134 0.000 1.135 233 K CB 0.183 32.758 32.500 0.126 0.000 0.854 233 K HN 0.227 nan 8.250 nan 0.000 0.484 234 F N 3.115 123.111 119.950 0.075 0.000 2.451 234 F HA 0.314 4.841 4.527 0.000 0.000 0.367 234 F C 0.467 176.212 175.800 -0.091 0.000 1.100 234 F CA -0.502 57.575 58.000 0.128 0.000 1.171 234 F CB 0.623 39.843 39.000 0.367 0.000 1.405 234 F HN 0.573 nan 8.300 nan 0.000 0.482 235 G N 1.664 110.429 108.800 -0.059 0.000 2.702 235 G HA2 0.317 4.277 3.960 0.000 0.000 0.254 235 G HA3 0.317 4.277 3.960 0.000 0.000 0.254 235 G C 0.811 175.521 174.900 -0.317 0.000 1.380 235 G CA -0.105 44.889 45.100 -0.175 0.000 1.042 235 G HN 0.550 nan 8.290 nan 0.000 0.557 236 V N -0.676 119.037 119.914 -0.335 0.000 3.078 236 V HA -0.061 4.059 4.120 0.000 0.000 0.265 236 V C 2.252 178.087 176.094 -0.432 0.000 1.122 236 V CA 2.164 64.194 62.300 -0.450 0.000 1.141 236 V CB -0.687 30.890 31.823 -0.410 0.000 0.735 236 V HN 0.728 nan 8.190 nan 0.000 0.498 237 E N 2.770 122.719 120.200 -0.418 0.000 2.265 237 E HA -0.235 4.115 4.350 0.000 0.000 0.196 237 E C 1.907 178.175 176.600 -0.554 0.000 0.996 237 E CA 1.884 57.968 56.400 -0.527 0.000 0.832 237 E CB -1.057 28.289 29.700 -0.589 0.000 0.756 237 E HN 0.809 nan 8.360 nan 0.000 0.491 238 T N -0.911 113.332 114.554 -0.517 0.000 3.113 238 T HA 0.180 4.530 4.350 0.000 0.000 0.256 238 T C 1.177 175.757 174.700 -0.201 0.000 1.131 238 T CA -0.237 61.605 62.100 -0.430 0.000 1.074 238 T CB -0.361 68.208 68.868 -0.498 0.000 0.944 238 T HN 0.022 nan 8.240 nan 0.000 0.516 239 L N 1.449 122.427 121.223 -0.407 0.000 2.439 239 L HA 0.645 4.986 4.340 0.000 0.000 0.269 239 L C 0.948 177.498 176.870 -0.533 0.000 1.179 239 L CA -0.095 54.371 54.840 -0.624 0.000 0.828 239 L CB 0.592 41.876 42.059 -1.292 0.000 1.106 239 L HN 0.441 nan 8.230 nan 0.000 0.467 240 G N 0.724 109.261 108.800 -0.438 0.000 2.451 240 G HA2 0.129 4.090 3.960 0.000 0.000 0.292 240 G HA3 0.129 4.090 3.960 0.000 0.000 0.292 240 G C -0.134 174.868 174.900 0.170 0.000 1.427 240 G CA -0.452 44.594 45.100 -0.090 0.000 0.792 240 G HN 0.607 nan 8.290 nan 0.000 0.498 241 E N -0.810 119.511 120.200 0.201 0.000 2.118 241 E HA -0.015 4.336 4.350 0.000 0.000 0.195 241 E C 0.784 177.471 176.600 0.144 0.000 0.992 241 E CA 1.517 58.036 56.400 0.199 0.000 0.804 241 E CB 0.006 29.801 29.700 0.157 0.000 0.741 241 E HN 0.659 nan 8.360 nan 0.000 0.458 242 S N -0.653 115.119 115.700 0.120 0.000 2.652 242 S HA 0.441 4.911 4.470 0.000 0.000 0.273 242 S C -0.904 173.732 174.600 0.060 0.000 1.172 242 S CA -1.132 57.154 58.200 0.144 0.000 1.009 242 S CB 1.699 65.045 63.200 0.243 0.000 1.094 242 S HN -0.035 nan 8.310 nan 0.000 0.471 243 V N 2.128 122.067 119.914 0.041 0.000 2.495 243 V HA 0.927 5.047 4.120 0.000 0.000 0.298 243 V C 0.366 176.449 176.094 -0.018 0.000 1.031 243 V CA -0.310 61.980 62.300 -0.017 0.000 0.871 243 V CB 1.327 33.168 31.823 0.030 0.000 0.988 243 V HN 1.255 nan 8.190 nan 0.000 0.432 244 A N 3.613 126.293 122.820 -0.232 0.000 2.384 244 A HA 0.884 5.204 4.320 0.000 0.000 0.312 244 A C -0.843 176.728 177.584 -0.022 0.000 1.113 244 A CA -0.727 51.133 52.037 -0.294 0.000 0.779 244 A CB 1.898 20.159 19.000 -1.231 0.000 1.307 244 A HN 0.717 nan 8.150 nan 0.000 0.436 245 Q N 0.946 120.845 119.800 0.165 0.000 2.322 245 Q HA 0.547 4.887 4.340 0.000 0.000 0.265 245 Q C -1.453 174.735 176.000 0.312 0.000 0.985 245 Q CA -0.209 55.730 55.803 0.228 0.000 0.849 245 Q CB 1.066 29.977 28.738 0.288 0.000 1.274 245 Q HN 0.640 nan 8.270 nan 0.000 0.449 246 L N 4.238 125.575 121.223 0.191 0.000 2.456 246 L HA 0.152 4.493 4.340 0.000 0.000 0.277 246 L C 0.584 177.625 176.870 0.284 0.000 1.124 246 L CA -0.131 54.818 54.840 0.183 0.000 0.880 246 L CB 0.668 42.750 42.059 0.037 0.000 1.192 246 L HN 0.634 nan 8.230 nan 0.000 0.463 247 Q N 2.050 122.058 119.800 0.346 0.000 2.286 247 Q HA -0.030 4.310 4.340 0.000 0.000 0.290 247 Q C 0.839 177.091 176.000 0.420 0.000 1.049 247 Q CA 0.477 56.519 55.803 0.397 0.000 0.923 247 Q CB 1.491 30.527 28.738 0.497 0.000 1.183 247 Q HN 0.823 nan 8.270 nan 0.000 0.383 248 A N 4.384 127.404 122.820 0.332 0.000 1.883 248 A HA -0.201 4.120 4.320 0.000 0.000 0.217 248 A C 1.484 179.117 177.584 0.081 0.000 1.186 248 A CA 1.458 53.569 52.037 0.123 0.000 0.624 248 A CB -0.753 17.992 19.000 -0.426 0.000 0.822 248 A HN 0.926 nan 8.150 nan 0.000 0.444 249 W N -2.120 119.147 121.300 -0.055 0.000 2.425 249 W HA -0.050 4.610 4.660 0.000 0.000 0.277 249 W C 1.224 177.495 176.519 -0.413 0.000 1.231 249 W CA 0.523 57.679 57.345 -0.314 0.000 1.248 249 W CB -0.278 28.872 29.460 -0.516 0.000 1.117 249 W HN 0.531 nan 8.180 nan 0.000 0.568 250 W N -1.109 120.415 121.300 0.373 0.000 2.818 250 W HA 0.181 4.841 4.660 0.000 0.000 0.403 250 W C 1.540 178.277 176.519 0.363 0.000 0.991 250 W CA -0.789 56.738 57.345 0.304 0.000 1.925 250 W CB -1.176 28.398 29.460 0.191 0.000 1.166 250 W HN 0.013 nan 8.180 nan 0.000 0.605 251 Y N 0.226 120.779 120.300 0.421 0.000 2.421 251 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 251 Y C 1.609 177.765 175.900 0.427 0.000 1.136 251 Y CA 1.295 59.649 58.100 0.423 0.000 1.255 251 Y CB -0.435 38.246 38.460 0.369 0.000 0.991 251 Y HN -0.110 nan 8.280 nan 0.000 0.552 252 K N 0.985 121.340 120.400 -0.076 0.000 2.323 252 K HA 0.337 4.658 4.320 0.000 0.000 0.197 252 K C 1.138 177.823 176.600 0.142 0.000 1.043 252 K CA 0.370 56.628 56.287 -0.048 0.000 0.997 252 K CB 0.096 32.435 32.500 -0.268 0.000 0.807 252 K HN 0.280 nan 8.250 nan 0.000 0.497 253 A N 2.980 125.966 122.820 0.277 0.000 2.492 253 A HA 0.029 4.349 4.320 0.000 0.000 0.236 253 A C -0.302 177.381 177.584 0.164 0.000 1.078 253 A CA -0.026 52.194 52.037 0.304 0.000 0.773 253 A CB -0.045 19.328 19.000 0.622 0.000 1.023 253 A HN 0.371 nan 8.150 nan 0.000 0.504 254 D N 0.238 120.564 120.400 -0.124 0.000 2.228 254 D HA 0.546 5.186 4.640 0.000 0.000 0.247 254 D C -2.023 173.696 176.300 -0.969 0.000 0.995 254 D CA -1.708 52.066 54.000 -0.377 0.000 0.903 254 D CB 0.848 41.544 40.800 -0.174 0.000 1.205 254 D HN 0.186 nan 8.370 nan 0.000 0.459 255 P HA -0.363 nan 4.420 nan 0.000 0.230 255 P C 0.486 177.381 177.300 -0.675 0.000 1.150 255 P CA 1.710 64.163 63.100 -1.079 0.000 0.933 255 P CB -0.104 31.412 31.700 -0.307 0.000 0.785 256 N N -1.215 117.287 118.700 -0.330 0.000 2.512 256 N HA -0.077 4.663 4.740 0.000 0.000 0.183 256 N C 0.931 176.409 175.510 -0.054 0.000 1.073 256 N CA 0.248 53.272 53.050 -0.043 0.000 0.911 256 N CB -0.136 38.373 38.487 0.036 0.000 0.964 256 N HN 0.243 nan 8.380 nan 0.000 0.447 257 D N -0.150 120.110 120.400 -0.235 0.000 2.367 257 D HA 0.028 4.668 4.640 0.000 0.000 0.207 257 D C 0.135 176.267 176.300 -0.280 0.000 1.034 257 D CA 0.075 54.016 54.000 -0.100 0.000 0.861 257 D CB 0.243 41.086 40.800 0.073 0.000 0.943 257 D HN 0.166 nan 8.370 nan 0.000 0.515 258 F N 1.965 121.581 119.950 -0.557 0.000 2.529 258 F HA -0.011 4.516 4.527 0.000 0.000 0.365 258 F C 1.694 176.881 175.800 -1.022 0.000 1.102 258 F CA -0.231 57.112 58.000 -1.095 0.000 1.271 258 F CB 0.640 38.899 39.000 -1.235 0.000 1.120 258 F HN -0.210 nan 8.300 nan 0.000 0.579 259 T N 1.168 115.083 114.554 -1.065 0.000 3.820 259 T HA 0.184 4.534 4.350 0.000 0.000 0.224 259 T C -0.118 174.547 174.700 -0.057 0.000 0.869 259 T CA -0.336 61.489 62.100 -0.457 0.000 0.932 259 T CB -1.234 67.464 68.868 -0.284 0.000 1.259 259 T HN 0.363 nan 8.240 nan 0.000 0.676 260 Y N 0.523 120.803 120.300 -0.032 0.000 2.258 260 Y HA 0.302 4.852 4.550 0.000 0.000 0.345 260 Y C 1.164 177.082 175.900 0.030 0.000 1.303 260 Y CA -1.425 56.729 58.100 0.090 0.000 1.537 260 Y CB 0.468 38.942 38.460 0.023 0.000 1.383 260 Y HN 0.248 nan 8.280 nan 0.000 0.606 261 E N 1.001 121.322 120.200 0.202 0.000 2.290 261 E HA 0.083 4.433 4.350 0.000 0.000 0.277 261 E C -0.178 176.485 176.600 0.105 0.000 1.035 261 E CA -0.192 56.258 56.400 0.083 0.000 0.873 261 E CB 0.572 30.276 29.700 0.007 0.000 1.029 261 E HN 0.382 nan 8.360 nan 0.000 0.419 262 R N 3.638 124.177 120.500 0.065 0.000 2.397 262 R HA 0.197 4.537 4.340 0.000 0.000 0.241 262 R C -0.156 176.176 176.300 0.053 0.000 0.914 262 R CA -0.121 56.027 56.100 0.080 0.000 1.071 262 R CB 0.048 30.315 30.300 -0.056 0.000 1.116 262 R HN 0.334 nan 8.270 nan 0.000 0.524 263 R N 1.936 122.416 120.500 -0.032 0.000 2.210 263 R HA 0.081 4.421 4.340 0.000 0.000 0.338 263 R C 1.301 177.368 176.300 -0.389 0.000 1.062 263 R CA -0.072 55.925 56.100 -0.171 0.000 0.902 263 R CB 0.699 30.936 30.300 -0.105 0.000 1.050 263 R HN 0.103 nan 8.270 nan 0.000 0.461 264 K N 1.667 121.602 120.400 -0.776 0.000 2.360 264 K HA -0.206 4.114 4.320 0.000 0.000 0.201 264 K C 0.335 176.705 176.600 -0.384 0.000 1.046 264 K CA 1.534 57.185 56.287 -1.060 0.000 0.940 264 K CB 0.199 32.159 32.500 -0.900 0.000 0.748 264 K HN 0.395 nan 8.250 nan 0.000 0.465 265 E N 1.104 121.160 120.200 -0.241 0.000 2.347 265 E HA -0.010 4.340 4.350 0.000 0.000 0.196 265 E C 0.327 176.878 176.600 -0.080 0.000 1.008 265 E CA 0.460 56.783 56.400 -0.128 0.000 0.852 265 E CB 0.291 29.930 29.700 -0.102 0.000 0.783 265 E HN 0.297 nan 8.360 nan 0.000 0.505 266 S N -0.507 115.148 115.700 -0.075 0.000 2.525 266 S HA 0.466 4.936 4.470 0.000 0.000 0.278 266 S C 1.170 175.765 174.600 -0.008 0.000 1.234 266 S CA -0.087 58.090 58.200 -0.038 0.000 1.058 266 S CB 1.323 64.489 63.200 -0.056 0.000 0.983 266 S HN 0.185 nan 8.310 nan 0.000 0.495 267 A N 4.255 127.073 122.820 -0.004 0.000 2.076 267 A HA 0.091 4.411 4.320 0.000 0.000 0.220 267 A C 1.955 179.488 177.584 -0.084 0.000 1.160 267 A CA 1.677 53.719 52.037 0.008 0.000 0.653 267 A CB -0.906 18.149 19.000 0.091 0.000 0.801 267 A HN 1.235 nan 8.150 nan 0.000 0.455 268 A N -1.733 120.925 122.820 -0.270 0.000 2.302 268 A HA 0.303 4.623 4.320 0.000 0.000 0.219 268 A C 0.595 178.092 177.584 -0.144 0.000 1.243 268 A CA -0.431 51.380 52.037 -0.376 0.000 0.856 268 A CB -0.619 17.956 19.000 -0.709 0.000 0.893 268 A HN 0.508 nan 8.150 nan 0.000 0.491 269 Y N 0.979 121.175 120.300 -0.175 0.000 2.729 269 Y HA 0.260 4.811 4.550 0.000 0.000 0.331 269 Y C -0.272 175.546 175.900 -0.136 0.000 1.208 269 Y CA -0.362 57.659 58.100 -0.132 0.000 1.521 269 Y CB -0.157 38.246 38.460 -0.096 0.000 1.233 269 Y HN 0.238 nan 8.280 nan 0.000 0.539 270 I N 10.103 130.383 120.570 -0.484 0.000 2.448 270 I HA 0.263 4.433 4.170 0.000 0.000 0.281 270 I C -2.292 173.444 176.117 -0.636 0.000 1.027 270 I CA -2.217 58.714 61.300 -0.615 0.000 1.111 270 I CB 1.637 39.363 38.000 -0.457 0.000 1.236 270 I HN 0.516 nan 8.210 nan 0.000 0.452 271 P HA -0.036 nan 4.420 nan 0.000 0.266 271 P C 0.516 177.736 177.300 -0.133 0.000 1.186 271 P CA 0.324 63.208 63.100 -0.360 0.000 0.767 271 P CB 0.456 32.022 31.700 -0.223 0.000 0.820 272 F N 0.980 120.969 119.950 0.065 0.000 2.408 272 F HA -0.094 4.434 4.527 0.000 0.000 0.300 272 F C 2.305 178.115 175.800 0.017 0.000 1.090 272 F CA 1.585 59.614 58.000 0.049 0.000 1.427 272 F CB -0.324 38.703 39.000 0.046 0.000 1.070 272 F HN 0.432 nan 8.300 nan 0.000 0.549 273 G N -0.897 108.002 108.800 0.164 0.000 2.603 273 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 273 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 273 G C 0.510 175.446 174.900 0.061 0.000 1.140 273 G CA -0.066 45.092 45.100 0.098 0.000 0.800 273 G HN 0.263 nan 8.290 nan 0.000 0.533 274 E N -1.011 119.216 120.200 0.046 0.000 2.330 274 E HA 0.536 4.886 4.350 0.000 0.000 0.256 274 E C 0.261 176.951 176.600 0.149 0.000 1.146 274 E CA 0.081 56.508 56.400 0.045 0.000 0.945 274 E CB 1.054 30.736 29.700 -0.030 0.000 1.182 274 E HN 0.325 nan 8.360 nan 0.000 0.480 275 G N 0.587 109.481 108.800 0.156 0.000 2.906 275 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 275 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 275 G C -0.580 174.479 174.900 0.264 0.000 1.170 275 G CA -0.515 44.787 45.100 0.337 0.000 0.775 275 G HN 0.500 nan 8.290 nan 0.000 0.630 276 D N 0.190 120.757 120.400 0.277 0.000 2.566 276 D HA 0.301 4.941 4.640 0.000 0.000 0.253 276 D C 0.725 176.920 176.300 -0.174 0.000 0.992 276 D CA 1.344 55.394 54.000 0.082 0.000 0.940 276 D CB 0.346 41.347 40.800 0.334 0.000 1.095 276 D HN 0.333 nan 8.370 nan 0.000 0.480 277 F N -1.351 118.764 119.950 0.275 0.000 2.754 277 F HA 0.329 4.856 4.527 0.000 0.000 0.320 277 F C -1.069 174.424 175.800 -0.511 0.000 1.156 277 F CA -1.277 56.709 58.000 -0.023 0.000 0.950 277 F CB 1.543 40.370 39.000 -0.288 0.000 1.388 277 F HN -0.305 nan 8.300 nan 0.000 0.485 278 Y N 1.509 121.329 120.300 -0.800 0.000 2.356 278 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 278 Y C -1.322 174.403 175.900 -0.291 0.000 0.958 278 Y CA -0.906 56.764 58.100 -0.716 0.000 1.196 278 Y CB 0.485 38.287 38.460 -1.097 0.000 1.137 278 Y HN 0.398 nan 8.280 nan 0.000 0.485 279 Y N 4.166 124.309 120.300 -0.260 0.000 2.310 279 Y HA 0.215 4.765 4.550 0.000 0.000 0.326 279 Y C 0.281 176.094 175.900 -0.144 0.000 1.151 279 Y CA -0.609 57.449 58.100 -0.070 0.000 1.195 279 Y CB 0.633 39.173 38.460 0.133 0.000 1.210 279 Y HN 0.568 nan 8.280 nan 0.000 0.483 280 H N 1.657 120.814 119.070 0.145 0.000 2.580 280 H HA 0.387 4.944 4.556 0.000 0.000 0.322 280 H C 0.171 175.595 175.328 0.160 0.000 1.082 280 H CA -0.278 55.845 56.048 0.124 0.000 1.383 280 H CB 1.254 31.136 29.762 0.200 0.000 1.450 280 H HN 0.971 nan 8.280 nan 0.000 0.505 281 A N 4.110 127.044 122.820 0.190 0.000 2.238 281 A HA 0.126 4.446 4.320 0.000 0.000 0.208 281 A C 1.946 179.530 177.584 -0.001 0.000 1.177 281 A CA 0.654 52.765 52.037 0.124 0.000 0.804 281 A CB -0.253 18.817 19.000 0.117 0.000 0.823 281 A HN 0.785 nan 8.150 nan 0.000 0.482 282 A N -0.330 122.192 122.820 -0.496 0.000 2.206 282 A HA 0.438 4.758 4.320 0.000 0.000 0.211 282 A C 0.592 178.047 177.584 -0.215 0.000 1.158 282 A CA 0.621 52.352 52.037 -0.509 0.000 0.761 282 A CB -0.277 18.113 19.000 -1.016 0.000 0.801 282 A HN 0.453 nan 8.150 nan 0.000 0.473 283 I N -0.390 120.171 120.570 -0.016 0.000 2.651 283 I HA 0.397 4.567 4.170 0.000 0.000 0.287 283 I C -1.343 174.996 176.117 0.370 0.000 1.244 283 I CA -0.564 60.819 61.300 0.138 0.000 1.061 283 I CB 1.943 40.049 38.000 0.177 0.000 1.286 283 I HN 0.273 nan 8.210 nan 0.000 0.434 284 F N 3.710 123.799 119.950 0.231 0.000 2.654 284 F HA 1.003 5.530 4.527 0.000 0.000 0.308 284 F C -0.178 175.697 175.800 0.124 0.000 1.108 284 F CA -0.602 57.529 58.000 0.218 0.000 0.957 284 F CB 1.721 40.833 39.000 0.186 0.000 1.309 284 F HN 0.502 nan 8.300 nan 0.000 0.446 285 G N -0.482 108.376 108.800 0.096 0.000 2.634 285 G HA2 0.804 4.764 3.960 0.000 0.000 0.309 285 G HA3 0.804 4.764 3.960 0.000 0.000 0.309 285 G C -0.785 173.988 174.900 -0.211 0.000 1.299 285 G CA -0.310 44.545 45.100 -0.409 0.000 0.798 285 G HN 2.014 nan 8.290 nan 0.000 0.490 286 G N -1.730 106.895 108.800 -0.292 0.000 2.332 286 G HA2 0.559 4.519 3.960 0.000 0.000 0.265 286 G HA3 0.559 4.519 3.960 0.000 0.000 0.265 286 G C 0.001 174.934 174.900 0.055 0.000 1.329 286 G CA 0.876 45.967 45.100 -0.016 0.000 0.949 286 G HN 1.940 nan 8.290 nan 0.000 0.476 287 T N -0.615 113.960 114.554 0.036 0.000 2.868 287 T HA 0.547 4.897 4.350 0.000 0.000 0.292 287 T C -1.333 173.301 174.700 -0.110 0.000 1.028 287 T CA -0.468 61.548 62.100 -0.139 0.000 1.059 287 T CB 1.790 70.549 68.868 -0.181 0.000 0.991 287 T HN 0.197 nan 8.240 nan 0.000 0.531 288 P HA -0.082 nan 4.420 nan 0.000 0.216 288 P C 1.691 178.921 177.300 -0.116 0.000 1.150 288 P CA 1.143 64.162 63.100 -0.136 0.000 0.843 288 P CB -0.188 31.410 31.700 -0.169 0.000 0.787 289 T N -0.727 113.762 114.554 -0.108 0.000 2.684 289 T HA -0.179 4.171 4.350 0.000 0.000 0.267 289 T C 1.827 176.502 174.700 -0.043 0.000 1.036 289 T CA 1.264 63.318 62.100 -0.077 0.000 1.148 289 T CB -0.614 68.216 68.868 -0.064 0.000 0.863 289 T HN 0.118 nan 8.240 nan 0.000 0.436 290 Q N 0.525 120.312 119.800 -0.021 0.000 2.046 290 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 290 Q C 2.656 178.651 176.000 -0.009 0.000 0.975 290 Q CA 0.968 56.784 55.803 0.022 0.000 0.836 290 Q CB -1.023 27.755 28.738 0.066 0.000 0.896 290 Q HN 0.397 nan 8.270 nan 0.000 0.428 291 V N 1.433 121.336 119.914 -0.018 0.000 2.469 291 V HA -0.233 3.887 4.120 0.000 0.000 0.251 291 V C 2.323 178.384 176.094 -0.055 0.000 1.064 291 V CA 1.331 63.626 62.300 -0.008 0.000 1.066 291 V CB -0.692 31.124 31.823 -0.012 0.000 0.667 291 V HN 0.221 nan 8.190 nan 0.000 0.461 292 L N 0.935 122.113 121.223 -0.075 0.000 2.046 292 L HA -0.143 4.197 4.340 0.000 0.000 0.208 292 L C 2.102 178.918 176.870 -0.091 0.000 1.077 292 L CA 2.296 57.084 54.840 -0.087 0.000 0.747 292 L CB -0.996 41.010 42.059 -0.088 0.000 0.896 292 L HN 0.384 nan 8.230 nan 0.000 0.432 293 N N -0.394 118.260 118.700 -0.076 0.000 2.106 293 N HA -0.164 4.576 4.740 0.000 0.000 0.188 293 N C 1.833 177.207 175.510 -0.226 0.000 1.029 293 N CA 1.851 54.870 53.050 -0.053 0.000 0.848 293 N CB -0.238 38.285 38.487 0.060 0.000 1.007 293 N HN 0.453 nan 8.380 nan 0.000 0.423 294 I N 0.065 120.338 120.570 -0.496 0.000 2.091 294 I HA -0.364 3.806 4.170 0.000 0.000 0.239 294 I C 2.334 178.074 176.117 -0.629 0.000 1.061 294 I CA 1.900 62.529 61.300 -1.118 0.000 1.317 294 I CB -0.910 36.549 38.000 -0.902 0.000 1.031 294 I HN 0.408 nan 8.210 nan 0.000 0.401 295 T N -1.571 112.794 114.554 -0.313 0.000 2.788 295 T HA -0.235 4.116 4.350 0.000 0.000 0.268 295 T C 1.777 176.415 174.700 -0.103 0.000 1.044 295 T CA 1.288 63.286 62.100 -0.169 0.000 1.139 295 T CB -0.452 68.380 68.868 -0.060 0.000 0.867 295 T HN 0.415 nan 8.240 nan 0.000 0.454 296 Q N 0.202 119.947 119.800 -0.092 0.000 2.079 296 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 296 Q C 2.623 178.629 176.000 0.011 0.000 0.974 296 Q CA 1.234 57.029 55.803 -0.014 0.000 0.840 296 Q CB -0.045 28.683 28.738 -0.017 0.000 0.898 296 Q HN 0.477 nan 8.270 nan 0.000 0.430 297 E N 0.095 120.281 120.200 -0.024 0.000 2.072 297 E HA -0.143 4.207 4.350 0.000 0.000 0.191 297 E C 2.089 178.692 176.600 0.005 0.000 0.985 297 E CA 0.709 57.131 56.400 0.037 0.000 0.801 297 E CB -0.428 29.386 29.700 0.190 0.000 0.750 297 E HN 0.341 nan 8.360 nan 0.000 0.452 298 C N 0.385 119.638 119.300 -0.079 0.000 2.432 298 C HA -0.131 4.329 4.460 0.000 0.000 0.277 298 C C 2.516 177.426 174.990 -0.133 0.000 1.249 298 C CA 0.511 59.471 59.018 -0.097 0.000 1.725 298 C CB -1.201 26.430 27.740 -0.182 0.000 2.028 298 C HN 0.355 nan 8.230 nan 0.000 0.477 299 F N 2.618 122.451 119.950 -0.194 0.000 2.234 299 F HA -0.099 4.429 4.527 0.000 0.000 0.299 299 F C 2.361 178.069 175.800 -0.153 0.000 1.087 299 F CA 1.783 59.672 58.000 -0.186 0.000 1.340 299 F CB -0.366 38.552 39.000 -0.137 0.000 1.031 299 F HN 0.314 nan 8.300 nan 0.000 0.500 300 K N -0.854 119.465 120.400 -0.136 0.000 2.288 300 K HA 0.077 4.398 4.320 0.000 0.000 0.201 300 K C 2.237 178.711 176.600 -0.211 0.000 1.048 300 K CA 1.235 57.410 56.287 -0.186 0.000 0.956 300 K CB -0.988 31.483 32.500 -0.047 0.000 0.746 300 K HN 0.257 nan 8.250 nan 0.000 0.461 301 G N 2.024 110.725 108.800 -0.166 0.000 2.394 301 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 301 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 301 G C 1.525 176.298 174.900 -0.211 0.000 1.165 301 G CA 0.600 45.673 45.100 -0.044 0.000 0.784 301 G HN 0.209 nan 8.290 nan 0.000 0.535 302 I N 0.374 120.553 120.570 -0.652 0.000 2.361 302 I HA -0.092 4.078 4.170 0.000 0.000 0.251 302 I C 2.619 178.471 176.117 -0.441 0.000 1.133 302 I CA 0.506 61.422 61.300 -0.640 0.000 1.413 302 I CB -0.103 37.506 38.000 -0.652 0.000 1.073 302 I HN 0.145 nan 8.210 nan 0.000 0.424 303 L N 0.535 121.430 121.223 -0.545 0.000 2.044 303 L HA -0.202 4.138 4.340 0.000 0.000 0.205 303 L C 2.645 179.384 176.870 -0.218 0.000 1.075 303 L CA 1.300 55.890 54.840 -0.418 0.000 0.747 303 L CB -0.563 41.221 42.059 -0.457 0.000 0.903 303 L HN 0.198 nan 8.230 nan 0.000 0.435 304 K N 0.429 120.727 120.400 -0.170 0.000 2.034 304 K HA -0.269 4.051 4.320 0.000 0.000 0.214 304 K C 1.679 178.239 176.600 -0.067 0.000 1.051 304 K CA 2.330 58.563 56.287 -0.090 0.000 0.931 304 K CB -0.094 32.374 32.500 -0.054 0.000 0.715 304 K HN 0.183 nan 8.250 nan 0.000 0.446 305 D N 0.450 120.822 120.400 -0.047 0.000 2.104 305 D HA -0.155 4.485 4.640 0.000 0.000 0.194 305 D C 1.823 178.091 176.300 -0.053 0.000 0.994 305 D CA 1.110 55.096 54.000 -0.025 0.000 0.830 305 D CB -0.067 40.752 40.800 0.032 0.000 0.959 305 D HN 0.243 nan 8.370 nan 0.000 0.452 306 K N 0.315 120.664 120.400 -0.085 0.000 2.032 306 K HA -0.212 4.108 4.320 0.000 0.000 0.209 306 K C 1.959 178.519 176.600 -0.067 0.000 1.048 306 K CA 1.244 57.482 56.287 -0.082 0.000 0.927 306 K CB -0.031 32.403 32.500 -0.109 0.000 0.712 306 K HN -0.098 nan 8.250 nan 0.000 0.441 307 K N 1.439 121.796 120.400 -0.072 0.000 2.103 307 K HA -0.130 4.190 4.320 0.000 0.000 0.207 307 K C 1.068 177.641 176.600 -0.045 0.000 1.048 307 K CA 1.660 57.913 56.287 -0.057 0.000 0.930 307 K CB -0.125 32.340 32.500 -0.059 0.000 0.716 307 K HN 0.117 nan 8.250 nan 0.000 0.444 308 N N 1.611 120.284 118.700 -0.045 0.000 2.313 308 N HA -0.025 4.715 4.740 0.000 0.000 0.207 308 N C -0.782 174.704 175.510 -0.040 0.000 1.141 308 N CA 0.404 53.430 53.050 -0.039 0.000 0.830 308 N CB 0.155 38.619 38.487 -0.038 0.000 1.008 308 N HN 0.273 nan 8.380 nan 0.000 0.481 309 D N 0.893 121.268 120.400 -0.041 0.000 2.686 309 D HA -0.210 4.430 4.640 0.000 0.000 0.235 309 D C -0.551 175.724 176.300 -0.042 0.000 1.160 309 D CA 0.723 54.698 54.000 -0.040 0.000 0.645 309 D CB -0.739 40.040 40.800 -0.036 0.000 1.039 309 D HN 0.401 nan 8.370 nan 0.000 0.423 310 I N 0.211 120.756 120.570 -0.042 0.000 2.894 310 I HA 0.355 4.526 4.170 0.000 0.000 0.302 310 I C -1.192 174.903 176.117 -0.037 0.000 1.188 310 I CA -0.813 60.461 61.300 -0.043 0.000 1.014 310 I CB 2.248 40.221 38.000 -0.046 0.000 1.242 310 I HN -0.057 nan 8.210 nan 0.000 0.430 311 E N 5.923 126.097 120.200 -0.044 0.000 2.255 311 E HA 0.613 4.964 4.350 0.000 0.000 0.256 311 E C -0.924 175.635 176.600 -0.068 0.000 0.887 311 E CA -0.740 55.640 56.400 -0.033 0.000 0.782 311 E CB 1.751 31.428 29.700 -0.037 0.000 1.214 311 E HN 0.784 nan 8.360 nan 0.000 0.417 312 A N 3.855 126.654 122.820 -0.035 0.000 2.587 312 A HA -0.125 4.195 4.320 0.000 0.000 0.233 312 A C 1.264 178.694 177.584 -0.256 0.000 1.049 312 A CA 0.836 52.813 52.037 -0.101 0.000 0.754 312 A CB 0.201 19.161 19.000 -0.066 0.000 0.977 312 A HN 0.944 nan 8.150 nan 0.000 0.509 313 Q N 1.072 120.703 119.800 -0.282 0.000 2.135 313 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 313 Q C 0.444 175.881 176.000 -0.939 0.000 0.981 313 Q CA 1.994 57.466 55.803 -0.553 0.000 0.856 313 Q CB -0.183 28.250 28.738 -0.508 0.000 0.902 313 Q HN 0.825 nan 8.270 nan 0.000 0.425 314 W N 1.455 122.576 121.300 -0.297 0.000 2.570 314 W HA 0.294 4.955 4.660 0.000 0.000 0.410 314 W C -0.010 176.405 176.519 -0.172 0.000 0.889 314 W CA -0.466 56.741 57.345 -0.230 0.000 2.386 314 W CB 0.260 29.800 29.460 0.133 0.000 1.228 314 W HN 0.195 nan 8.180 nan 0.000 0.692 315 H N -0.292 118.921 119.070 0.238 0.000 1.452 315 H HA -0.347 4.209 4.556 0.000 0.000 0.090 315 H C 1.507 176.996 175.328 0.268 0.000 0.988 315 H CA 1.772 57.931 56.048 0.185 0.000 1.901 315 H CB -1.636 28.184 29.762 0.096 0.000 2.257 315 H HN 0.218 nan 8.280 nan 0.000 0.961 316 D N 1.685 122.286 120.400 0.334 0.000 2.123 316 D HA -0.170 4.470 4.640 0.000 0.000 0.196 316 D C 1.754 178.164 176.300 0.183 0.000 0.992 316 D CA 1.849 55.965 54.000 0.192 0.000 0.833 316 D CB -0.854 39.998 40.800 0.087 0.000 0.954 316 D HN 0.727 nan 8.370 nan 0.000 0.455 317 E N 0.650 120.991 120.200 0.234 0.000 2.130 317 E HA -0.178 4.172 4.350 0.000 0.000 0.196 317 E C 1.838 178.539 176.600 0.169 0.000 0.998 317 E CA 1.436 57.950 56.400 0.190 0.000 0.806 317 E CB 0.086 29.955 29.700 0.282 0.000 0.738 317 E HN 0.184 nan 8.360 nan 0.000 0.459 318 S N -0.630 115.206 115.700 0.227 0.000 2.371 318 S HA -0.115 4.356 4.470 0.000 0.000 0.224 318 S C 1.578 176.172 174.600 -0.011 0.000 1.029 318 S CA 1.117 59.403 58.200 0.143 0.000 0.978 318 S CB -0.334 62.920 63.200 0.089 0.000 0.833 318 S HN 0.439 nan 8.310 nan 0.000 0.466 319 H N 0.801 119.877 119.070 0.009 0.000 2.387 319 H HA 0.023 4.579 4.556 0.000 0.000 0.299 319 H C 2.018 177.287 175.328 -0.099 0.000 1.090 319 H CA 1.243 57.263 56.048 -0.046 0.000 1.332 319 H CB -0.262 29.464 29.762 -0.059 0.000 1.386 319 H HN 0.159 nan 8.280 nan 0.000 0.516 320 L N 0.546 121.744 121.223 -0.041 0.000 2.046 320 L HA -0.158 4.182 4.340 0.000 0.000 0.208 320 L C 1.760 178.565 176.870 -0.109 0.000 1.077 320 L CA 1.620 56.309 54.840 -0.253 0.000 0.747 320 L CB -0.536 41.324 42.059 -0.332 0.000 0.896 320 L HN 0.271 nan 8.230 nan 0.000 0.432 321 N N -0.155 118.558 118.700 0.022 0.000 2.120 321 N HA -0.228 4.512 4.740 0.000 0.000 0.188 321 N C 1.850 177.336 175.510 -0.039 0.000 1.024 321 N CA 1.378 54.486 53.050 0.098 0.000 0.852 321 N CB -0.099 38.395 38.487 0.012 0.000 1.003 321 N HN 0.252 nan 8.380 nan 0.000 0.424 322 K N 1.078 121.401 120.400 -0.129 0.000 2.032 322 K HA -0.174 4.146 4.320 0.000 0.000 0.209 322 K C 2.046 178.589 176.600 -0.095 0.000 1.048 322 K CA 1.179 57.366 56.287 -0.166 0.000 0.927 322 K CB -0.984 31.417 32.500 -0.165 0.000 0.712 322 K HN 0.199 nan 8.250 nan 0.000 0.441 323 Y N -0.010 120.187 120.300 -0.171 0.000 2.097 323 Y HA -0.179 4.372 4.550 0.000 0.000 0.282 323 Y C 1.723 177.552 175.900 -0.118 0.000 1.152 323 Y CA 2.166 60.142 58.100 -0.206 0.000 1.136 323 Y CB -0.457 37.777 38.460 -0.377 0.000 0.975 323 Y HN 0.132 nan 8.280 nan 0.000 0.498 324 F N -0.765 119.219 119.950 0.056 0.000 2.546 324 F HA -0.180 4.347 4.527 0.000 0.000 0.298 324 F C 2.254 178.017 175.800 -0.061 0.000 1.120 324 F CA 0.082 58.067 58.000 -0.026 0.000 1.456 324 F CB 0.036 38.988 39.000 -0.079 0.000 1.088 324 F HN 0.201 nan 8.300 nan 0.000 0.572 325 L N -0.075 121.194 121.223 0.076 0.000 2.127 325 L HA -0.110 4.230 4.340 0.000 0.000 0.203 325 L C 2.008 178.786 176.870 -0.154 0.000 1.080 325 L CA 1.146 55.968 54.840 -0.031 0.000 0.768 325 L CB -0.179 41.813 42.059 -0.111 0.000 0.924 325 L HN 0.177 nan 8.230 nan 0.000 0.444 326 L N -0.466 120.629 121.223 -0.213 0.000 2.240 326 L HA -0.031 4.309 4.340 0.000 0.000 0.211 326 L C 0.137 176.821 176.870 -0.310 0.000 1.106 326 L CA 0.515 55.200 54.840 -0.258 0.000 0.793 326 L CB -0.217 41.679 42.059 -0.272 0.000 0.927 326 L HN 0.318 nan 8.230 nan 0.000 0.446 327 N N 0.986 119.458 118.700 -0.381 0.000 2.664 327 N HA 0.167 4.907 4.740 0.000 0.000 0.257 327 N C -0.880 174.543 175.510 -0.145 0.000 1.108 327 N CA -0.255 52.599 53.050 -0.326 0.000 0.822 327 N CB 1.234 39.381 38.487 -0.567 0.000 1.199 327 N HN 0.073 nan 8.380 nan 0.000 0.529 328 K N 1.620 121.858 120.400 -0.270 0.000 2.436 328 K HA 0.162 4.483 4.320 0.000 0.000 0.275 328 K C -2.158 174.418 176.600 -0.040 0.000 0.999 328 K CA -0.930 55.142 56.287 -0.358 0.000 0.980 328 K CB 0.330 32.052 32.500 -1.297 0.000 0.919 328 K HN 0.274 nan 8.250 nan 0.000 0.484 329 P HA -0.008 nan 4.420 nan 0.000 0.271 329 P C 0.619 178.061 177.300 0.237 0.000 1.218 329 P CA -0.074 62.990 63.100 -0.060 0.000 0.780 329 P CB 0.481 31.849 31.700 -0.554 0.000 0.901 330 T N -1.238 113.407 114.554 0.153 0.000 3.088 330 T HA 0.051 4.402 4.350 0.000 0.000 0.259 330 T C 0.536 175.278 174.700 0.070 0.000 1.122 330 T CA 0.567 62.770 62.100 0.172 0.000 1.095 330 T CB 0.019 68.970 68.868 0.139 0.000 0.930 330 T HN 0.508 nan 8.240 nan 0.000 0.508 331 K N 0.079 120.478 120.400 -0.001 0.000 2.542 331 K HA 0.623 4.943 4.320 0.000 0.000 0.259 331 K C -2.090 174.428 176.600 -0.137 0.000 0.932 331 K CA -1.002 55.236 56.287 -0.082 0.000 0.820 331 K CB 1.901 34.350 32.500 -0.085 0.000 1.345 331 K HN 0.177 nan 8.250 nan 0.000 0.432 332 I N 4.447 124.911 120.570 -0.178 0.000 2.608 332 I HA 0.369 4.539 4.170 0.000 0.000 0.295 332 I C -0.717 175.259 176.117 -0.236 0.000 1.049 332 I CA -1.125 60.056 61.300 -0.199 0.000 1.063 332 I CB 1.930 39.796 38.000 -0.222 0.000 1.248 332 I HN 0.421 nan 8.210 nan 0.000 0.424 333 L N 4.076 125.156 121.223 -0.238 0.000 2.309 333 L HA 0.444 4.784 4.340 0.000 0.000 0.282 333 L C 0.627 177.310 176.870 -0.311 0.000 1.036 333 L CA -0.562 54.063 54.840 -0.358 0.000 0.806 333 L CB 1.678 43.458 42.059 -0.465 0.000 1.220 333 L HN 0.703 nan 8.230 nan 0.000 0.429 334 S N 2.315 117.724 115.700 -0.484 0.000 2.596 334 S HA 0.205 4.676 4.470 0.000 0.000 0.260 334 S C -1.857 172.466 174.600 -0.462 0.000 1.336 334 S CA -0.840 56.801 58.200 -0.932 0.000 0.993 334 S CB 0.822 62.769 63.200 -2.088 0.000 0.923 334 S HN 0.452 nan 8.310 nan 0.000 0.567 335 P HA -0.039 nan 4.420 nan 0.000 0.226 335 P C 0.655 177.936 177.300 -0.031 0.000 1.146 335 P CA 1.036 64.057 63.100 -0.132 0.000 0.773 335 P CB -0.094 31.490 31.700 -0.193 0.000 0.772 336 E N -2.111 117.931 120.200 -0.264 0.000 2.268 336 E HA -0.162 4.188 4.350 0.000 0.000 0.195 336 E C 0.976 177.412 176.600 -0.273 0.000 0.995 336 E CA 0.867 57.090 56.400 -0.295 0.000 0.836 336 E CB -0.438 29.046 29.700 -0.358 0.000 0.763 336 E HN 0.455 nan 8.360 nan 0.000 0.491 337 Y N -0.940 119.304 120.300 -0.093 0.000 2.523 337 Y HA 0.083 4.633 4.550 0.000 0.000 0.279 337 Y C 0.927 176.943 175.900 0.194 0.000 1.139 337 Y CA 0.028 58.125 58.100 -0.006 0.000 1.296 337 Y CB 0.782 39.143 38.460 -0.165 0.000 1.045 337 Y HN 0.021 nan 8.280 nan 0.000 0.538 338 C N 1.404 120.901 119.300 0.328 0.000 3.432 338 C HA 0.185 4.645 4.460 0.000 0.000 0.242 338 C C -0.694 174.595 174.990 0.499 0.000 1.152 338 C CA -1.104 58.165 59.018 0.418 0.000 1.242 338 C CB -1.281 26.733 27.740 0.456 0.000 1.802 338 C HN 0.519 nan 8.230 nan 0.000 0.577 339 W N 3.510 124.831 121.300 0.034 0.000 2.365 339 W HA 0.420 5.080 4.660 0.000 0.000 0.316 339 W C -0.670 175.498 176.519 -0.585 0.000 1.164 339 W CA 0.238 57.402 57.345 -0.301 0.000 1.204 339 W CB 1.089 30.254 29.460 -0.491 0.000 1.213 339 W HN 0.571 nan 8.180 nan 0.000 0.539 340 D N 4.454 123.640 120.400 -2.024 0.000 2.373 340 D HA 0.098 4.738 4.640 0.000 0.000 0.227 340 D C 0.165 175.480 176.300 -1.642 0.000 1.091 340 D CA -0.347 52.488 54.000 -1.943 0.000 0.840 340 D CB 0.476 39.837 40.800 -2.398 0.000 1.060 340 D HN 0.338 nan 8.370 nan 0.000 0.502 341 Y N 1.629 121.465 120.300 -0.772 0.000 2.632 341 Y HA -0.042 4.508 4.550 0.000 0.000 0.301 341 Y C 1.827 177.603 175.900 -0.207 0.000 1.172 341 Y CA 0.594 58.500 58.100 -0.323 0.000 1.328 341 Y CB 0.013 38.441 38.460 -0.053 0.000 1.016 341 Y HN 0.653 nan 8.280 nan 0.000 0.529 342 H N -0.905 118.002 119.070 -0.272 0.000 2.495 342 H HA -0.068 4.488 4.556 0.000 0.000 0.287 342 H C 1.774 176.948 175.328 -0.257 0.000 1.033 342 H CA 0.786 56.762 56.048 -0.120 0.000 1.307 342 H CB 0.088 29.893 29.762 0.072 0.000 1.401 342 H HN 0.383 nan 8.280 nan 0.000 0.555 343 I N 0.175 120.392 120.570 -0.588 0.000 3.111 343 I HA 0.008 4.178 4.170 0.000 0.000 0.272 343 I C 1.521 177.561 176.117 -0.128 0.000 1.268 343 I CA 0.490 61.390 61.300 -0.667 0.000 1.467 343 I CB -0.021 37.261 38.000 -1.197 0.000 1.087 343 I HN 0.418 nan 8.210 nan 0.000 0.467 344 G N 1.669 110.494 108.800 0.040 0.000 2.513 344 G HA2 -0.199 3.762 3.960 0.000 0.000 0.227 344 G HA3 -0.199 3.762 3.960 0.000 0.000 0.227 344 G C -0.764 174.361 174.900 0.375 0.000 1.176 344 G CA -0.243 44.968 45.100 0.185 0.000 0.967 344 G HN 0.083 nan 8.290 nan 0.000 0.587 345 L N 2.258 123.633 121.223 0.254 0.000 2.420 345 L HA 0.498 4.838 4.340 0.000 0.000 0.260 345 L C -1.716 175.171 176.870 0.029 0.000 1.508 345 L CA -1.028 53.915 54.840 0.171 0.000 0.835 345 L CB 0.556 42.723 42.059 0.180 0.000 1.018 345 L HN 0.694 nan 8.230 nan 0.000 0.520 346 P HA 0.187 nan 4.420 nan 0.000 0.270 346 P C 0.917 178.182 177.300 -0.058 0.000 1.227 346 P CA 0.253 63.350 63.100 -0.005 0.000 0.788 346 P CB 0.823 32.560 31.700 0.061 0.000 0.926 347 A N 1.511 124.316 122.820 -0.026 0.000 1.903 347 A HA -0.255 4.065 4.320 0.000 0.000 0.219 347 A C 1.841 179.391 177.584 -0.057 0.000 1.191 347 A CA 2.322 54.335 52.037 -0.039 0.000 0.638 347 A CB -1.339 17.645 19.000 -0.028 0.000 0.823 347 A HN 0.576 nan 8.150 nan 0.000 0.451 348 D N -0.561 119.824 120.400 -0.026 0.000 2.221 348 D HA -0.079 4.561 4.640 0.000 0.000 0.204 348 D C 0.338 176.631 176.300 -0.012 0.000 0.982 348 D CA 0.686 54.684 54.000 -0.004 0.000 0.857 348 D CB -0.124 40.775 40.800 0.165 0.000 0.934 348 D HN 0.288 nan 8.370 nan 0.000 0.475 349 I N 1.444 121.890 120.570 -0.208 0.000 2.241 349 I HA 0.072 4.242 4.170 0.000 0.000 0.294 349 I C 1.325 177.285 176.117 -0.262 0.000 1.145 349 I CA -0.188 60.863 61.300 -0.414 0.000 1.261 349 I CB 0.826 38.166 38.000 -1.100 0.000 1.475 349 I HN -0.262 nan 8.210 nan 0.000 0.533 350 K N 3.790 124.116 120.400 -0.123 0.000 2.001 350 K HA 0.057 4.377 4.320 0.000 0.000 0.208 350 K C 0.238 176.786 176.600 -0.087 0.000 1.048 350 K CA 1.294 57.535 56.287 -0.077 0.000 0.932 350 K CB 0.041 32.531 32.500 -0.017 0.000 0.715 350 K HN 0.432 nan 8.250 nan 0.000 0.437 351 L N 0.092 121.252 121.223 -0.104 0.000 2.528 351 L HA 0.358 4.698 4.340 0.000 0.000 0.267 351 L C -1.611 175.161 176.870 -0.164 0.000 0.961 351 L CA -0.596 54.186 54.840 -0.096 0.000 0.866 351 L CB 1.955 43.982 42.059 -0.052 0.000 1.248 351 L HN -0.218 nan 8.230 nan 0.000 0.404 352 V N 6.136 125.969 119.914 -0.134 0.000 2.455 352 V HA 0.211 4.331 4.120 0.000 0.000 0.273 352 V C 0.849 176.877 176.094 -0.110 0.000 1.045 352 V CA -0.139 62.077 62.300 -0.141 0.000 0.976 352 V CB 0.949 32.741 31.823 -0.052 0.000 0.993 352 V HN 0.813 nan 8.190 nan 0.000 0.475 353 K N 3.788 124.073 120.400 -0.192 0.000 2.211 353 K HA 0.282 4.603 4.320 0.000 0.000 0.201 353 K C 0.345 177.013 176.600 0.114 0.000 1.052 353 K CA 0.719 56.956 56.287 -0.084 0.000 0.973 353 K CB 0.247 32.588 32.500 -0.264 0.000 0.766 353 K HN 0.664 nan 8.250 nan 0.000 0.466 354 M N 0.073 119.733 119.600 0.100 0.000 2.365 354 M HA 0.283 4.763 4.480 0.000 0.000 0.287 354 M C -1.721 174.647 176.300 0.114 0.000 1.154 354 M CA -0.402 54.936 55.300 0.064 0.000 0.941 354 M CB 2.187 34.768 32.600 -0.032 0.000 1.704 354 M HN 0.046 nan 8.290 nan 0.000 0.479 355 S N 2.139 117.910 115.700 0.117 0.000 2.599 355 S HA 0.788 5.258 4.470 0.000 0.000 0.294 355 S C -1.175 173.587 174.600 0.269 0.000 1.094 355 S CA -0.813 57.495 58.200 0.179 0.000 0.931 355 S CB 0.860 64.169 63.200 0.182 0.000 1.093 355 S HN 0.719 nan 8.310 nan 0.000 0.488 356 W N 1.065 122.315 121.300 -0.084 0.000 1.992 356 W HA 0.484 5.144 4.660 0.000 0.000 0.360 356 W C 1.746 178.213 176.519 -0.087 0.000 1.369 356 W CA -0.694 56.602 57.345 -0.083 0.000 1.403 356 W CB 0.090 29.497 29.460 -0.089 0.000 1.215 356 W HN 0.934 nan 8.180 nan 0.000 0.643 357 Q N -1.288 118.594 119.800 0.137 0.000 2.631 357 Q HA 0.163 4.503 4.340 0.000 0.000 0.220 357 Q C 0.027 176.058 176.000 0.052 0.000 0.819 357 Q CA 1.070 56.908 55.803 0.059 0.000 0.914 357 Q CB 0.984 29.722 28.738 -0.000 0.000 1.248 357 Q HN 0.584 nan 8.270 nan 0.000 0.629 358 T N -1.401 113.154 114.554 0.001 0.000 2.663 358 T HA 0.653 5.004 4.350 0.000 0.000 0.297 358 T C -1.382 173.293 174.700 -0.043 0.000 1.505 358 T CA -0.012 62.119 62.100 0.052 0.000 1.024 358 T CB 1.209 70.130 68.868 0.088 0.000 1.865 358 T HN 0.245 nan 8.240 nan 0.000 0.453 359 K N -0.194 120.157 120.400 -0.082 0.000 5.111 359 K HA 0.658 4.978 4.320 0.000 0.000 0.704 359 K C -0.211 176.265 176.600 -0.206 0.000 0.871 359 K CA 0.077 56.284 56.287 -0.133 0.000 0.986 359 K CB -0.708 31.779 32.500 -0.022 0.000 1.921 359 K HN 0.485 nan 8.250 nan 0.000 0.934 360 E N -1.315 118.720 120.200 -0.275 0.000 2.933 360 E HA 0.532 4.883 4.350 0.000 0.000 0.246 360 E C -0.752 175.391 176.600 -0.761 0.000 1.066 360 E CA 0.359 56.382 56.400 -0.627 0.000 0.984 360 E CB 1.117 30.371 29.700 -0.743 0.000 2.860 360 E HN 0.543 nan 8.360 nan 0.000 0.586 361 Y N 0.466 120.794 120.300 0.047 0.000 2.262 361 Y HA 0.245 4.796 4.550 0.000 0.000 0.317 361 Y C -1.065 175.185 175.900 0.583 0.000 1.230 361 Y CA -0.782 57.557 58.100 0.398 0.000 1.166 361 Y CB 1.077 39.882 38.460 0.574 0.000 1.254 361 Y HN 0.106 nan 8.280 nan 0.000 0.405 362 N N 1.265 120.231 118.700 0.443 0.000 2.402 362 N HA 0.581 5.321 4.740 0.000 0.000 0.294 362 N C -1.372 173.937 175.510 -0.335 0.000 1.203 362 N CA -1.092 52.024 53.050 0.110 0.000 0.838 362 N CB 2.041 40.569 38.487 0.069 0.000 1.306 362 N HN 0.088 nan 8.380 nan 0.000 0.510 363 V N 1.531 121.008 119.914 -0.729 0.000 2.381 363 V HA 0.135 4.256 4.120 0.000 0.000 0.257 363 V C 0.319 176.342 176.094 -0.119 0.000 1.057 363 V CA -0.201 61.630 62.300 -0.782 0.000 1.013 363 V CB -0.325 31.069 31.823 -0.715 0.000 1.069 363 V HN 0.451 nan 8.190 nan 0.000 0.484 364 V N 5.990 125.719 119.914 -0.309 0.000 3.193 364 V HA 0.554 4.674 4.120 0.000 0.000 0.320 364 V C 0.721 176.435 176.094 -0.633 0.000 1.112 364 V CA -1.123 60.592 62.300 -0.975 0.000 1.026 364 V CB 2.050 33.201 31.823 -1.120 0.000 1.128 364 V HN 0.783 nan 8.190 nan 0.000 0.452 365 R N 3.124 123.053 120.500 -0.952 0.000 4.031 365 R HA 0.254 4.594 4.340 0.000 0.000 0.269 365 R C 0.320 176.413 176.300 -0.344 0.000 1.668 365 R CA -0.232 55.597 56.100 -0.451 0.000 1.432 365 R CB -0.672 29.379 30.300 -0.414 0.000 1.374 365 R HN 0.878 nan 8.270 nan 0.000 0.681 366 N N 0.114 118.622 118.700 -0.321 0.000 2.531 366 N HA -0.003 4.738 4.740 0.000 0.000 0.301 366 N C -0.022 175.423 175.510 -0.108 0.000 1.310 366 N CA -0.556 52.365 53.050 -0.215 0.000 0.949 366 N CB -0.008 38.342 38.487 -0.229 0.000 1.111 366 N HN 0.077 nan 8.380 nan 0.000 0.565 367 N N 0.000 118.638 118.700 -0.103 0.000 1.763 367 N HA 0.000 4.740 4.740 0.000 0.000 0.220 367 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 367 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 367 N HN 0.000 nan 8.380 nan 0.000 0.667