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 2rag_1_C DATA FIRST_RESID 37 DATA SEQUENCE SKADKALHDK FLTLDTHLDT PAHFGRPGWD IADHHEVEHD FSQVDLPRMN DATA SEQUENCE QGGLDGGFFV VYIGQGELTE KGYTYARDYA LHRTIEIREM LAANPDTFEM DATA SEQUENCE ALTSDDARRI AKAGKKFAFV SMENSWPVGE DLSLVETFYK EGLRMAGPVH DATA SEQUENCE FRNNQLADSS TDPKGKIWNG YSPLGLRWLA EANRLGIVID VSHASDDVVD DATA SEQUENCE QSVALSKAPI IASHSGPKAV YDHPRNLDDA RLKKIADAGG AIcINSIYLT DATA SEQUENCE DTTPSPEXXX XXXXXXXAPD MKTATPEAVK AYADKRAAID KAHPAARGDF DATA SEQUENCE DLYMKSMLHV LKVAGPKGVc VGADWDGGGG MDGFEDITDL PKITARLKAE DATA SEQUENCE GYSDADIEAI WSGNVLRIVD AAQAYAKSV 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.608 174.600 0.013 0.000 1.055 37 S CA 0.000 58.203 58.200 0.006 0.000 1.107 37 S CB 0.000 63.209 63.200 0.014 0.000 0.593 38 K N 2.458 122.866 120.400 0.013 0.000 2.209 38 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 38 K C 2.151 178.768 176.600 0.028 0.000 1.048 38 K CA 1.415 57.712 56.287 0.016 0.000 0.940 38 K CB -0.180 32.325 32.500 0.010 0.000 0.729 38 K HN 0.646 nan 8.250 nan 0.000 0.451 39 A N 1.806 124.645 122.820 0.033 0.000 1.898 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 39 A C 1.600 179.223 177.584 0.067 0.000 1.181 39 A CA 1.604 53.668 52.037 0.045 0.000 0.620 39 A CB -0.230 18.797 19.000 0.044 0.000 0.819 39 A HN 0.152 nan 8.150 nan 0.000 0.442 40 D N 0.068 120.508 120.400 0.067 0.000 2.097 40 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 40 D C 1.874 178.245 176.300 0.120 0.000 0.984 40 D CA 1.351 55.408 54.000 0.094 0.000 0.826 40 D CB -0.310 40.525 40.800 0.060 0.000 0.973 40 D HN 0.479 nan 8.370 nan 0.000 0.460 41 K N 0.848 121.297 120.400 0.082 0.000 2.152 41 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 41 K C 2.134 178.798 176.600 0.106 0.000 1.048 41 K CA 1.082 57.430 56.287 0.101 0.000 0.933 41 K CB -0.048 32.483 32.500 0.051 0.000 0.721 41 K HN 0.023 nan 8.250 nan 0.000 0.447 42 A N 1.536 124.399 122.820 0.071 0.000 1.877 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 42 A C 2.126 179.735 177.584 0.041 0.000 1.186 42 A CA 1.181 53.242 52.037 0.040 0.000 0.620 42 A CB -0.532 18.485 19.000 0.029 0.000 0.822 42 A HN 0.236 nan 8.150 nan 0.000 0.443 43 L N -0.828 120.453 121.223 0.097 0.000 1.976 43 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 43 L C 2.356 179.334 176.870 0.180 0.000 1.071 43 L CA 2.978 57.896 54.840 0.129 0.000 0.746 43 L CB -1.080 41.114 42.059 0.226 0.000 0.890 43 L HN 0.598 nan 8.230 nan 0.000 0.432 44 H N -0.529 118.650 119.070 0.181 0.000 2.321 44 H HA -0.249 4.307 4.556 -0.000 0.000 0.295 44 H C 1.889 177.264 175.328 0.078 0.000 1.102 44 H CA 2.242 58.418 56.048 0.213 0.000 1.266 44 H CB -0.463 29.367 29.762 0.112 0.000 1.363 44 H HN 0.614 nan 8.280 nan 0.000 0.492 45 D N -0.356 120.035 120.400 -0.014 0.000 2.311 45 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 45 D C 2.030 178.216 176.300 -0.190 0.000 0.972 45 D CA 1.023 54.951 54.000 -0.119 0.000 0.887 45 D CB -0.173 40.599 40.800 -0.047 0.000 0.915 45 D HN 0.436 nan 8.370 nan 0.000 0.497 46 K N -1.144 119.081 120.400 -0.291 0.000 2.366 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 46 K C -0.378 175.894 176.600 -0.547 0.000 1.044 46 K CA 0.233 56.244 56.287 -0.460 0.000 0.973 46 K CB 0.073 32.187 32.500 -0.643 0.000 0.767 46 K HN 0.046 nan 8.250 nan 0.000 0.475 47 F N 0.715 120.598 119.950 -0.113 0.000 2.432 47 F HA 0.275 4.802 4.527 -0.000 0.000 0.329 47 F C -0.073 175.647 175.800 -0.134 0.000 1.076 47 F CA -1.469 56.480 58.000 -0.085 0.000 1.018 47 F CB 0.876 39.844 39.000 -0.053 0.000 1.201 47 F HN -0.228 nan 8.300 nan 0.000 0.489 48 L N 3.058 124.402 121.223 0.201 0.000 2.278 48 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 48 L C 0.141 177.136 176.870 0.208 0.000 1.072 48 L CA 0.051 54.996 54.840 0.174 0.000 0.819 48 L CB -0.097 42.091 42.059 0.214 0.000 1.176 48 L HN 0.739 nan 8.230 nan 0.000 0.435 49 T N 3.573 118.173 114.554 0.077 0.000 2.895 49 T HA 0.792 5.141 4.350 -0.000 0.000 0.283 49 T C -0.598 174.281 174.700 0.298 0.000 1.014 49 T CA -0.794 61.346 62.100 0.066 0.000 1.037 49 T CB 1.633 70.133 68.868 -0.614 0.000 1.006 49 T HN 0.725 nan 8.240 nan 0.000 0.468 50 L N -1.046 120.497 121.223 0.532 0.000 2.556 50 L HA 0.777 5.117 4.340 -0.000 0.000 0.257 50 L C -1.693 175.513 176.870 0.561 0.000 0.955 50 L CA -0.799 54.346 54.840 0.509 0.000 0.850 50 L CB 2.139 44.624 42.059 0.710 0.000 1.398 50 L HN 0.752 nan 8.230 nan 0.000 0.412 51 D N 0.964 121.635 120.400 0.451 0.000 2.362 51 D HA 0.359 4.999 4.640 -0.000 0.000 0.247 51 D C 0.280 176.803 176.300 0.371 0.000 1.050 51 D CA 0.200 54.447 54.000 0.411 0.000 0.839 51 D CB 2.510 43.556 40.800 0.410 0.000 1.283 51 D HN 0.897 nan 8.370 nan 0.000 0.477 52 T N 0.493 115.222 114.554 0.292 0.000 3.169 52 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 52 T C 0.556 175.386 174.700 0.217 0.000 1.111 52 T CA 0.261 62.487 62.100 0.211 0.000 1.010 52 T CB -0.291 68.578 68.868 0.001 0.000 0.984 52 T HN 0.462 nan 8.240 nan 0.000 0.537 53 H N 0.255 119.362 119.070 0.062 0.000 2.803 53 H HA 0.413 4.969 4.556 -0.000 0.000 0.219 53 H C -1.092 174.184 175.328 -0.087 0.000 1.379 53 H CA -0.659 55.351 56.048 -0.063 0.000 1.415 53 H CB -0.413 29.182 29.762 -0.278 0.000 1.943 53 H HN 0.219 nan 8.280 nan 0.000 0.569 54 L N 2.145 123.234 121.223 -0.224 0.000 2.312 54 L HA 0.181 4.521 4.340 -0.000 0.000 0.287 54 L C 0.571 177.228 176.870 -0.355 0.000 1.091 54 L CA -0.176 54.503 54.840 -0.268 0.000 0.846 54 L CB 0.764 42.502 42.059 -0.535 0.000 1.219 54 L HN 0.526 nan 8.230 nan 0.000 0.439 55 D N 1.259 121.468 120.400 -0.319 0.000 2.352 55 D HA -0.055 4.584 4.640 -0.000 0.000 0.232 55 D C 1.660 177.718 176.300 -0.403 0.000 1.055 55 D CA 0.387 54.176 54.000 -0.352 0.000 0.891 55 D CB 0.370 40.994 40.800 -0.295 0.000 0.897 55 D HN 0.564 nan 8.370 nan 0.000 0.529 56 T N 0.992 115.336 114.554 -0.351 0.000 2.760 56 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 56 T C -0.860 173.300 174.700 -0.900 0.000 1.047 56 T CA 0.821 62.654 62.100 -0.445 0.000 1.139 56 T CB -1.084 67.779 68.868 -0.008 0.000 0.855 56 T HN 0.262 nan 8.240 nan 0.000 0.471 57 P HA -0.024 nan 4.420 nan 0.000 0.220 57 P C 1.379 178.147 177.300 -0.886 0.000 1.144 57 P CA 1.070 63.287 63.100 -1.471 0.000 0.800 57 P CB -0.231 31.093 31.700 -0.627 0.000 0.772 58 A N -1.292 121.142 122.820 -0.643 0.000 2.125 58 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 58 A C 1.649 178.997 177.584 -0.393 0.000 1.156 58 A CA 1.446 53.235 52.037 -0.413 0.000 0.671 58 A CB -1.499 17.291 19.000 -0.350 0.000 0.794 58 A HN 0.371 nan 8.150 nan 0.000 0.459 59 H N -2.735 116.008 119.070 -0.546 0.000 2.562 59 H HA 0.115 4.670 4.556 -0.000 0.000 0.267 59 H C 1.364 176.445 175.328 -0.413 0.000 0.959 59 H CA 0.088 55.704 56.048 -0.720 0.000 1.204 59 H CB 0.076 28.942 29.762 -1.494 0.000 1.430 59 H HN 0.450 nan 8.280 nan 0.000 0.545 60 F N 0.748 120.562 119.950 -0.226 0.000 2.154 60 F HA -0.098 4.429 4.527 -0.001 0.000 0.301 60 F C 2.499 178.316 175.800 0.029 0.000 1.087 60 F CA 1.375 59.365 58.000 -0.017 0.000 1.274 60 F CB -1.061 37.916 39.000 -0.037 0.000 1.009 60 F HN 0.193 nan 8.300 nan 0.000 0.485 61 G N -0.578 108.324 108.800 0.170 0.000 2.920 61 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.208 61 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.208 61 G C 0.899 175.873 174.900 0.123 0.000 1.159 61 G CA -0.386 44.791 45.100 0.127 0.000 0.784 61 G HN 0.136 nan 8.290 nan 0.000 0.535 62 R N 1.096 121.672 120.500 0.126 0.000 2.442 62 R HA 0.199 4.539 4.340 -0.000 0.000 0.291 62 R C -2.393 174.025 176.300 0.197 0.000 1.069 62 R CA -1.479 54.700 56.100 0.132 0.000 1.022 62 R CB 0.370 30.719 30.300 0.082 0.000 0.976 62 R HN -0.069 nan 8.270 nan 0.000 0.443 63 P HA -0.053 nan 4.420 nan 0.000 0.256 63 P C 0.269 177.668 177.300 0.164 0.000 1.173 63 P CA 1.311 64.492 63.100 0.135 0.000 0.768 63 P CB 0.540 32.301 31.700 0.101 0.000 0.758 64 G N 1.953 110.841 108.800 0.147 0.000 2.220 64 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.269 64 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.269 64 G C 0.028 175.029 174.900 0.169 0.000 0.977 64 G CA -0.334 44.842 45.100 0.128 0.000 0.634 64 G HN 0.512 nan 8.290 nan 0.000 0.539 65 W N 1.968 123.312 121.300 0.074 0.000 2.264 65 W HA 0.521 5.181 4.660 -0.001 0.000 0.331 65 W C -0.081 176.490 176.519 0.086 0.000 1.364 65 W CA 0.723 58.124 57.345 0.095 0.000 1.253 65 W CB 0.684 30.192 29.460 0.081 0.000 1.215 65 W HN 0.105 nan 8.180 nan 0.000 0.561 66 D N 5.983 126.142 120.400 -0.401 0.000 2.788 66 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 66 D C 0.527 176.453 176.300 -0.623 0.000 1.236 66 D CA -0.494 53.312 54.000 -0.323 0.000 0.898 66 D CB 1.532 42.214 40.800 -0.198 0.000 1.401 66 D HN 0.561 nan 8.370 nan 0.000 0.549 67 I N 2.922 123.256 120.570 -0.393 0.000 2.700 67 I HA -0.189 3.981 4.170 -0.000 0.000 0.261 67 I C 1.780 177.843 176.117 -0.090 0.000 1.219 67 I CA 0.999 62.169 61.300 -0.217 0.000 1.463 67 I CB 0.316 38.311 38.000 -0.009 0.000 1.092 67 I HN 0.463 nan 8.210 nan 0.000 0.452 68 A N -0.297 122.455 122.820 -0.114 0.000 2.014 68 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 68 A C 0.874 178.391 177.584 -0.112 0.000 1.163 68 A CA 0.642 52.649 52.037 -0.051 0.000 0.652 68 A CB -0.335 18.635 19.000 -0.051 0.000 0.808 68 A HN 0.341 nan 8.150 nan 0.000 0.449 69 D N -0.356 119.907 120.400 -0.229 0.000 2.344 69 D HA 0.164 4.804 4.640 -0.000 0.000 0.244 69 D C -0.137 175.890 176.300 -0.454 0.000 1.134 69 D CA 0.071 53.857 54.000 -0.356 0.000 0.930 69 D CB 0.257 40.736 40.800 -0.535 0.000 1.175 69 D HN 0.365 nan 8.370 nan 0.000 0.437 70 H N 1.613 120.395 119.070 -0.480 0.000 2.527 70 H HA 0.202 4.758 4.556 -0.000 0.000 0.321 70 H C -0.532 174.480 175.328 -0.528 0.000 1.087 70 H CA 0.016 55.854 56.048 -0.350 0.000 1.337 70 H CB 0.451 30.096 29.762 -0.196 0.000 1.440 70 H HN 0.429 nan 8.280 nan 0.000 0.490 71 H N 2.620 121.530 119.070 -0.267 0.000 2.834 71 H HA 0.278 4.834 4.556 -0.000 0.000 0.369 71 H C -0.349 174.907 175.328 -0.120 0.000 1.174 71 H CA -0.891 55.106 56.048 -0.085 0.000 1.165 71 H CB 1.995 31.741 29.762 -0.028 0.000 1.820 71 H HN 0.581 nan 8.280 nan 0.000 0.558 72 E N 1.565 121.801 120.200 0.061 0.000 2.165 72 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 72 E C 0.771 177.306 176.600 -0.109 0.000 0.889 72 E CA -0.479 55.862 56.400 -0.098 0.000 0.756 72 E CB 3.237 32.730 29.700 -0.345 0.000 1.131 72 E HN 0.347 nan 8.360 nan 0.000 0.411 73 V N 3.678 123.537 119.914 -0.091 0.000 2.453 73 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 73 V C 1.975 177.998 176.094 -0.118 0.000 1.068 73 V CA 2.691 64.960 62.300 -0.051 0.000 1.070 73 V CB -0.034 31.782 31.823 -0.012 0.000 0.664 73 V HN 0.750 nan 8.190 nan 0.000 0.461 74 E N -1.374 118.723 120.200 -0.171 0.000 2.150 74 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 74 E C 1.849 178.383 176.600 -0.109 0.000 0.985 74 E CA 1.761 58.074 56.400 -0.145 0.000 0.814 74 E CB -0.149 29.471 29.700 -0.134 0.000 0.752 74 E HN 0.916 nan 8.360 nan 0.000 0.466 75 H N -2.077 116.857 119.070 -0.226 0.000 2.615 75 H HA 0.092 4.648 4.556 -0.000 0.000 0.275 75 H C 1.003 176.151 175.328 -0.301 0.000 0.981 75 H CA 0.619 56.526 56.048 -0.235 0.000 1.252 75 H CB 0.541 30.254 29.762 -0.082 0.000 1.447 75 H HN 0.070 nan 8.280 nan 0.000 0.498 76 D N -1.010 119.327 120.400 -0.105 0.000 2.417 76 D HA 0.006 4.646 4.640 -0.000 0.000 0.207 76 D C -0.052 176.249 176.300 0.001 0.000 1.075 76 D CA -0.059 53.933 54.000 -0.013 0.000 0.851 76 D CB 0.288 41.182 40.800 0.157 0.000 0.976 76 D HN 0.107 nan 8.370 nan 0.000 0.505 77 F N -0.409 119.561 119.950 0.035 0.000 2.705 77 F HA -0.284 4.243 4.527 -0.000 0.000 0.413 77 F C 0.649 176.444 175.800 -0.008 0.000 0.588 77 F CA 0.818 58.828 58.000 0.017 0.000 1.187 77 F CB -2.323 36.684 39.000 0.011 0.000 1.737 77 F HN 0.027 nan 8.300 nan 0.000 0.285 78 S N 0.275 116.008 115.700 0.055 0.000 2.586 78 S HA 0.568 5.038 4.470 -0.000 0.000 0.274 78 S C 0.565 175.237 174.600 0.120 0.000 1.281 78 S CA -0.358 57.880 58.200 0.063 0.000 1.035 78 S CB 2.013 65.184 63.200 -0.048 0.000 0.962 78 S HN 0.399 nan 8.310 nan 0.000 0.512 79 Q N 0.366 120.255 119.800 0.148 0.000 2.164 79 Q HA 0.362 4.702 4.340 -0.000 0.000 0.226 79 Q C -0.942 174.989 176.000 -0.114 0.000 0.813 79 Q CA -0.053 55.740 55.803 -0.017 0.000 0.978 79 Q CB 1.240 30.001 28.738 0.038 0.000 1.149 79 Q HN 0.572 nan 8.270 nan 0.000 0.489 80 V N 1.784 121.743 119.914 0.075 0.000 2.808 80 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 80 V C -1.375 174.904 176.094 0.308 0.000 1.099 80 V CA -0.855 61.508 62.300 0.104 0.000 0.920 80 V CB 2.104 34.004 31.823 0.129 0.000 1.014 80 V HN 0.331 nan 8.190 nan 0.000 0.425 81 D N 2.506 123.045 120.400 0.231 0.000 2.710 81 D HA 0.295 4.935 4.640 -0.000 0.000 0.276 81 D C 0.272 176.689 176.300 0.196 0.000 1.267 81 D CA -0.805 53.361 54.000 0.277 0.000 0.772 81 D CB 1.258 42.203 40.800 0.242 0.000 1.299 81 D HN 0.289 nan 8.370 nan 0.000 0.421 82 L N 0.410 121.765 121.223 0.221 0.000 1.989 82 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 82 L C -1.057 175.840 176.870 0.044 0.000 1.071 82 L CA 2.138 57.077 54.840 0.165 0.000 0.749 82 L CB -1.610 40.559 42.059 0.183 0.000 0.890 82 L HN 0.465 nan 8.230 nan 0.000 0.431 83 P HA -0.178 nan 4.420 nan 0.000 0.215 83 P C 1.460 178.767 177.300 0.011 0.000 1.157 83 P CA 1.795 64.916 63.100 0.034 0.000 0.874 83 P CB -0.107 31.657 31.700 0.107 0.000 0.790 84 R N -1.541 118.923 120.500 -0.060 0.000 2.189 84 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 84 R C 2.326 178.580 176.300 -0.077 0.000 1.074 84 R CA 1.035 57.076 56.100 -0.098 0.000 0.991 84 R CB -0.525 29.658 30.300 -0.195 0.000 0.883 84 R HN 0.267 nan 8.270 nan 0.000 0.457 85 M N -0.009 119.569 119.600 -0.037 0.000 2.175 85 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 85 M C 1.482 177.751 176.300 -0.050 0.000 1.063 85 M CA 1.697 56.975 55.300 -0.037 0.000 1.119 85 M CB -0.221 32.382 32.600 0.005 0.000 1.377 85 M HN 0.232 nan 8.290 nan 0.000 0.415 86 N N -0.342 118.331 118.700 -0.044 0.000 2.135 86 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 86 N C 1.763 177.257 175.510 -0.026 0.000 1.027 86 N CA 0.881 53.905 53.050 -0.043 0.000 0.849 86 N CB -0.069 38.394 38.487 -0.039 0.000 1.002 86 N HN 0.376 nan 8.380 nan 0.000 0.425 87 Q N 0.338 120.126 119.800 -0.021 0.000 2.124 87 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 87 Q C 1.740 177.724 176.000 -0.027 0.000 0.977 87 Q CA 1.387 57.180 55.803 -0.017 0.000 0.850 87 Q CB -0.011 28.724 28.738 -0.005 0.000 0.901 87 Q HN 0.383 nan 8.270 nan 0.000 0.429 88 G N -1.096 107.676 108.800 -0.048 0.000 2.985 88 G HA2 0.175 4.134 3.960 -0.000 0.000 0.209 88 G HA3 0.175 4.134 3.960 -0.000 0.000 0.209 88 G C 0.768 175.692 174.900 0.041 0.000 1.165 88 G CA 0.273 45.338 45.100 -0.059 0.000 0.776 88 G HN 0.548 nan 8.290 nan 0.000 0.541 89 G N -0.498 108.332 108.800 0.049 0.000 2.246 89 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.273 89 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.273 89 G C 0.079 174.952 174.900 -0.045 0.000 1.055 89 G CA 0.280 45.414 45.100 0.057 0.000 0.851 89 G HN 0.743 nan 8.290 nan 0.000 0.500 90 L N 0.327 121.516 121.223 -0.056 0.000 2.260 90 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 90 L C 0.845 177.637 176.870 -0.130 0.000 1.057 90 L CA -0.367 54.419 54.840 -0.090 0.000 0.811 90 L CB 0.853 42.891 42.059 -0.036 0.000 1.184 90 L HN 0.125 nan 8.230 nan 0.000 0.429 91 D N 3.581 123.886 120.400 -0.158 0.000 2.289 91 D HA 0.216 4.856 4.640 -0.000 0.000 0.207 91 D C 0.778 176.714 176.300 -0.607 0.000 0.966 91 D CA 1.090 54.968 54.000 -0.203 0.000 0.868 91 D CB 0.717 41.525 40.800 0.014 0.000 0.943 91 D HN 0.700 nan 8.370 nan 0.000 0.514 92 G N -1.396 106.976 108.800 -0.714 0.000 2.325 92 G HA2 0.488 4.448 3.960 -0.000 0.000 0.295 92 G HA3 0.488 4.448 3.960 -0.000 0.000 0.295 92 G C -0.844 173.852 174.900 -0.341 0.000 1.274 92 G CA -0.110 44.344 45.100 -1.077 0.000 0.857 92 G HN 0.395 nan 8.290 nan 0.000 0.499 93 G N -1.993 106.793 108.800 -0.024 0.000 2.315 93 G HA2 0.532 4.491 3.960 -0.000 0.000 0.294 93 G HA3 0.532 4.491 3.960 -0.000 0.000 0.294 93 G C -1.913 173.176 174.900 0.315 0.000 1.300 93 G CA -0.802 44.454 45.100 0.260 0.000 0.843 93 G HN 0.787 nan 8.290 nan 0.000 0.527 94 F N 0.649 120.722 119.950 0.204 0.000 2.371 94 F HA 0.543 5.070 4.527 -0.000 0.000 0.363 94 F C 0.006 175.821 175.800 0.025 0.000 1.122 94 F CA -0.303 57.853 58.000 0.260 0.000 1.129 94 F CB 1.078 40.199 39.000 0.202 0.000 1.173 94 F HN 0.180 nan 8.300 nan 0.000 0.489 95 F N 3.510 123.599 119.950 0.232 0.000 2.444 95 F HA 0.311 4.838 4.527 0.000 0.000 0.360 95 F C 0.165 176.003 175.800 0.064 0.000 1.106 95 F CA -0.741 57.322 58.000 0.104 0.000 1.170 95 F CB 0.533 39.598 39.000 0.109 0.000 1.113 95 F HN 0.028 nan 8.300 nan 0.000 0.521 96 V N 4.915 124.840 119.914 0.019 0.000 2.614 96 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 96 V C 0.070 176.176 176.094 0.020 0.000 1.049 96 V CA -0.615 61.669 62.300 -0.028 0.000 1.038 96 V CB 1.163 32.805 31.823 -0.302 0.000 0.980 96 V HN 0.412 nan 8.190 nan 0.000 0.481 97 V N 6.181 126.140 119.914 0.075 0.000 2.294 97 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 97 V C -0.610 175.548 176.094 0.106 0.000 1.027 97 V CA -0.468 61.869 62.300 0.062 0.000 0.823 97 V CB 0.507 32.345 31.823 0.025 0.000 1.030 97 V HN 0.778 nan 8.190 nan 0.000 0.457 98 Y N 5.989 126.290 120.300 0.001 0.000 2.429 98 Y HA 0.816 5.366 4.550 0.000 0.000 0.342 98 Y C -0.877 175.053 175.900 0.049 0.000 1.004 98 Y CA -1.402 56.695 58.100 -0.005 0.000 1.075 98 Y CB 1.686 40.112 38.460 -0.058 0.000 1.214 98 Y HN 0.545 nan 8.280 nan 0.000 0.455 99 I N 4.628 124.572 120.570 -1.042 0.000 2.644 99 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 99 I C -0.233 175.290 176.117 -0.991 0.000 1.180 99 I CA -0.788 59.936 61.300 -0.960 0.000 1.040 99 I CB 1.641 39.436 38.000 -0.342 0.000 1.255 99 I HN 0.925 nan 8.210 nan 0.000 0.422 100 G N 4.214 112.539 108.800 -0.791 0.000 2.544 100 G HA2 0.206 4.166 3.960 -0.000 0.000 0.242 100 G HA3 0.206 4.166 3.960 -0.000 0.000 0.242 100 G C -0.461 174.310 174.900 -0.215 0.000 1.247 100 G CA -0.176 44.728 45.100 -0.326 0.000 0.840 100 G HN 0.632 nan 8.290 nan 0.000 0.578 101 Q N 0.130 119.817 119.800 -0.188 0.000 2.271 101 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 101 Q C 0.595 176.164 176.000 -0.719 0.000 1.051 101 Q CA 0.747 56.245 55.803 -0.508 0.000 0.901 101 Q CB 0.726 29.300 28.738 -0.273 0.000 1.174 101 Q HN 0.617 nan 8.270 nan 0.000 0.385 102 G N 2.918 110.773 108.800 -1.575 0.000 2.990 102 G HA2 0.363 4.323 3.960 -0.000 0.000 0.208 102 G HA3 0.363 4.323 3.960 -0.000 0.000 0.208 102 G C -0.826 173.689 174.900 -0.641 0.000 1.334 102 G CA -0.640 43.918 45.100 -0.903 0.000 1.024 102 G HN 0.578 nan 8.290 nan 0.000 0.574 103 E N 0.252 120.372 120.200 -0.133 0.000 2.392 103 E HA 0.123 4.472 4.350 -0.000 0.000 0.264 103 E C -0.079 176.528 176.600 0.011 0.000 1.024 103 E CA 0.002 56.369 56.400 -0.055 0.000 0.903 103 E CB 1.501 31.191 29.700 -0.017 0.000 0.963 103 E HN 0.221 nan 8.360 nan 0.000 0.432 104 L N 3.221 124.404 121.223 -0.065 0.000 2.598 104 L HA 0.156 4.496 4.340 -0.000 0.000 0.241 104 L C 0.429 177.133 176.870 -0.277 0.000 1.244 104 L CA -0.257 54.531 54.840 -0.088 0.000 1.198 104 L CB -0.587 41.555 42.059 0.139 0.000 1.448 104 L HN 0.465 nan 8.230 nan 0.000 0.406 105 T N -5.090 109.132 114.554 -0.553 0.000 2.841 105 T HA 0.209 4.559 4.350 -0.000 0.000 0.296 105 T C 0.679 175.129 174.700 -0.416 0.000 1.166 105 T CA -0.764 61.141 62.100 -0.325 0.000 1.007 105 T CB 2.349 71.141 68.868 -0.126 0.000 1.253 105 T HN 0.284 nan 8.240 nan 0.000 0.511 106 E N 0.532 120.691 120.200 -0.069 0.000 2.085 106 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 106 E C 1.738 178.363 176.600 0.042 0.000 0.994 106 E CA 1.357 57.806 56.400 0.081 0.000 0.801 106 E CB -0.053 29.706 29.700 0.099 0.000 0.743 106 E HN 0.626 nan 8.360 nan 0.000 0.453 107 K N -0.521 119.882 120.400 0.005 0.000 2.057 107 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 107 K C 2.169 178.799 176.600 0.051 0.000 1.049 107 K CA 1.074 57.378 56.287 0.030 0.000 0.931 107 K CB -0.264 32.243 32.500 0.013 0.000 0.714 107 K HN 0.214 nan 8.250 nan 0.000 0.440 108 G N 0.461 109.265 108.800 0.007 0.000 2.418 108 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 108 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 108 G C 1.143 176.040 174.900 -0.005 0.000 1.158 108 G CA 0.711 45.903 45.100 0.154 0.000 0.771 108 G HN 0.176 nan 8.290 nan 0.000 0.545 109 Y N 1.839 122.142 120.300 0.004 0.000 2.181 109 Y HA -0.122 4.427 4.550 -0.001 0.000 0.288 109 Y C 3.319 179.111 175.900 -0.181 0.000 1.146 109 Y CA 1.245 59.227 58.100 -0.197 0.000 1.164 109 Y CB -1.266 37.168 38.460 -0.043 0.000 0.982 109 Y HN 0.337 nan 8.280 nan 0.000 0.515 110 T N -2.341 112.272 114.554 0.098 0.000 2.777 110 T HA -0.280 4.070 4.350 -0.000 0.000 0.266 110 T C 1.854 176.567 174.700 0.022 0.000 1.040 110 T CA 1.410 63.544 62.100 0.056 0.000 1.141 110 T CB -1.167 67.746 68.868 0.074 0.000 0.868 110 T HN 0.404 nan 8.240 nan 0.000 0.444 111 Y N 2.699 122.955 120.300 -0.074 0.000 2.145 111 Y HA 0.064 4.614 4.550 -0.000 0.000 0.286 111 Y C 2.753 178.570 175.900 -0.139 0.000 1.145 111 Y CA 1.120 59.178 58.100 -0.069 0.000 1.148 111 Y CB -1.015 37.418 38.460 -0.045 0.000 0.981 111 Y HN 0.293 nan 8.280 nan 0.000 0.507 112 A N 1.099 123.599 122.820 -0.534 0.000 1.902 112 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 112 A C 2.448 179.816 177.584 -0.359 0.000 1.181 112 A CA 1.827 53.391 52.037 -0.789 0.000 0.623 112 A CB -0.934 17.121 19.000 -1.575 0.000 0.818 112 A HN 0.589 nan 8.150 nan 0.000 0.443 113 R N -0.244 120.133 120.500 -0.204 0.000 2.080 113 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 113 R C 1.514 177.834 176.300 0.034 0.000 1.137 113 R CA 2.170 58.271 56.100 0.002 0.000 0.943 113 R CB -0.519 29.784 30.300 0.005 0.000 0.846 113 R HN 0.434 nan 8.270 nan 0.000 0.431 114 D N -0.505 119.869 120.400 -0.043 0.000 2.123 114 D HA -0.197 4.442 4.640 -0.000 0.000 0.196 114 D C 1.631 177.921 176.300 -0.017 0.000 0.992 114 D CA 1.255 55.239 54.000 -0.027 0.000 0.833 114 D CB -0.497 40.279 40.800 -0.041 0.000 0.954 114 D HN 0.346 nan 8.370 nan 0.000 0.455 115 Y N 1.360 121.495 120.300 -0.276 0.000 2.145 115 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 115 Y C 2.335 178.192 175.900 -0.072 0.000 1.145 115 Y CA 1.997 59.942 58.100 -0.259 0.000 1.148 115 Y CB -0.225 37.894 38.460 -0.570 0.000 0.981 115 Y HN -0.039 nan 8.280 nan 0.000 0.507 116 A N 0.132 123.061 122.820 0.181 0.000 1.933 116 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 116 A C 2.256 180.013 177.584 0.288 0.000 1.175 116 A CA 1.687 53.830 52.037 0.177 0.000 0.628 116 A CB -1.100 17.938 19.000 0.063 0.000 0.814 116 A HN 0.574 nan 8.150 nan 0.000 0.444 117 L N -1.658 119.759 121.223 0.323 0.000 2.046 117 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 117 L C 2.663 179.603 176.870 0.118 0.000 1.077 117 L CA 1.853 56.828 54.840 0.225 0.000 0.747 117 L CB -0.579 41.513 42.059 0.055 0.000 0.896 117 L HN 0.610 nan 8.230 nan 0.000 0.432 118 H N -0.166 118.882 119.070 -0.037 0.000 2.389 118 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 118 H C 2.269 177.538 175.328 -0.100 0.000 1.081 118 H CA 1.544 57.536 56.048 -0.094 0.000 1.345 118 H CB 0.128 29.785 29.762 -0.176 0.000 1.393 118 H HN -0.020 nan 8.280 nan 0.000 0.520 119 R N -0.129 120.270 120.500 -0.168 0.000 2.092 119 R HA -0.054 4.285 4.340 -0.000 0.000 0.231 119 R C 2.106 178.366 176.300 -0.067 0.000 1.119 119 R CA 2.002 57.998 56.100 -0.173 0.000 0.970 119 R CB -0.906 29.314 30.300 -0.133 0.000 0.864 119 R HN 0.347 nan 8.270 nan 0.000 0.440 120 T N 0.799 115.368 114.554 0.025 0.000 2.746 120 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 120 T C 1.810 176.521 174.700 0.018 0.000 1.039 120 T CA 1.600 63.752 62.100 0.087 0.000 1.142 120 T CB -0.172 68.830 68.868 0.225 0.000 0.866 120 T HN 0.167 nan 8.240 nan 0.000 0.444 121 I N 0.979 121.520 120.570 -0.048 0.000 2.286 121 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 121 I C 2.585 178.626 176.117 -0.127 0.000 1.115 121 I CA 1.333 62.577 61.300 -0.093 0.000 1.392 121 I CB -0.390 37.538 38.000 -0.121 0.000 1.065 121 I HN 0.346 nan 8.210 nan 0.000 0.418 122 E N 0.877 120.965 120.200 -0.187 0.000 2.110 122 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 122 E C 2.285 178.924 176.600 0.065 0.000 0.988 122 E CA 1.252 57.599 56.400 -0.088 0.000 0.804 122 E CB -0.074 29.588 29.700 -0.062 0.000 0.745 122 E HN 0.519 nan 8.360 nan 0.000 0.458 123 I N 0.779 121.422 120.570 0.121 0.000 2.202 123 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 123 I C 2.468 178.555 176.117 -0.050 0.000 1.091 123 I CA 1.109 62.502 61.300 0.155 0.000 1.368 123 I CB -0.223 37.863 38.000 0.143 0.000 1.058 123 I HN 0.023 nan 8.210 nan 0.000 0.410 124 R N 0.626 121.098 120.500 -0.046 0.000 2.120 124 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 124 R C 2.066 178.301 176.300 -0.109 0.000 1.123 124 R CA 1.194 57.249 56.100 -0.075 0.000 0.975 124 R CB -0.229 30.044 30.300 -0.046 0.000 0.866 124 R HN 0.501 nan 8.270 nan 0.000 0.446 125 E N 0.375 120.506 120.200 -0.116 0.000 2.072 125 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 125 E C 2.029 178.508 176.600 -0.201 0.000 0.982 125 E CA 0.761 57.084 56.400 -0.129 0.000 0.803 125 E CB -0.079 29.557 29.700 -0.106 0.000 0.755 125 E HN 0.184 nan 8.360 nan 0.000 0.453 126 M N 1.129 120.537 119.600 -0.320 0.000 2.080 126 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 126 M C 2.069 178.122 176.300 -0.410 0.000 1.068 126 M CA 1.603 56.595 55.300 -0.515 0.000 1.109 126 M CB -0.385 31.606 32.600 -1.016 0.000 1.342 126 M HN 0.143 nan 8.290 nan 0.000 0.405 127 L N 0.263 121.282 121.223 -0.340 0.000 2.083 127 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 127 L C 2.689 179.478 176.870 -0.135 0.000 1.083 127 L CA 1.200 55.902 54.840 -0.229 0.000 0.752 127 L CB -1.009 40.948 42.059 -0.171 0.000 0.899 127 L HN 0.383 nan 8.230 nan 0.000 0.433 128 A N -0.213 122.531 122.820 -0.127 0.000 2.014 128 A HA -0.000 4.319 4.320 -0.000 0.000 0.218 128 A C 2.385 179.920 177.584 -0.082 0.000 1.163 128 A CA 1.381 53.367 52.037 -0.085 0.000 0.652 128 A CB -0.438 18.517 19.000 -0.075 0.000 0.808 128 A HN 0.379 nan 8.150 nan 0.000 0.449 129 A N -0.734 122.019 122.820 -0.113 0.000 2.169 129 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 129 A C 0.823 178.359 177.584 -0.079 0.000 1.153 129 A CA 0.414 52.392 52.037 -0.098 0.000 0.756 129 A CB -0.071 18.855 19.000 -0.123 0.000 0.813 129 A HN 0.468 nan 8.150 nan 0.000 0.471 130 N N -0.002 118.654 118.700 -0.073 0.000 2.679 130 N HA 0.128 4.868 4.740 -0.000 0.000 0.302 130 N C -2.381 173.161 175.510 0.055 0.000 1.941 130 N CA -0.815 52.239 53.050 0.007 0.000 0.875 130 N CB 1.124 39.641 38.487 0.050 0.000 1.278 130 N HN 0.265 nan 8.380 nan 0.000 0.490 131 P HA -0.075 nan 4.420 nan 0.000 0.220 131 P C 0.373 177.681 177.300 0.014 0.000 1.148 131 P CA 1.161 64.268 63.100 0.011 0.000 0.803 131 P CB 0.529 32.223 31.700 -0.010 0.000 0.782 132 D N -0.657 119.749 120.400 0.011 0.000 2.333 132 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 132 D C 1.686 177.973 176.300 -0.023 0.000 0.984 132 D CA 1.431 55.427 54.000 -0.007 0.000 0.873 132 D CB -0.014 40.778 40.800 -0.013 0.000 0.935 132 D HN 0.357 nan 8.370 nan 0.000 0.521 133 T N -3.192 111.361 114.554 -0.001 0.000 2.959 133 T HA 0.219 4.569 4.350 -0.000 0.000 0.254 133 T C 0.396 174.923 174.700 -0.288 0.000 1.003 133 T CA -0.266 61.767 62.100 -0.112 0.000 0.950 133 T CB 0.366 69.191 68.868 -0.073 0.000 1.090 133 T HN -0.156 nan 8.240 nan 0.000 0.503 134 F N 0.664 120.574 119.950 -0.066 0.000 2.603 134 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 134 F C -0.271 175.482 175.800 -0.077 0.000 1.066 134 F CA -1.022 56.929 58.000 -0.081 0.000 0.941 134 F CB 2.345 41.264 39.000 -0.134 0.000 1.291 134 F HN 0.029 nan 8.300 nan 0.000 0.472 135 E N 1.939 122.226 120.200 0.144 0.000 2.381 135 E HA 0.259 4.609 4.350 -0.000 0.000 0.286 135 E C -1.528 175.078 176.600 0.010 0.000 0.960 135 E CA -0.765 55.662 56.400 0.044 0.000 0.793 135 E CB 2.121 31.829 29.700 0.013 0.000 1.225 135 E HN 0.714 nan 8.360 nan 0.000 0.420 136 M N 2.967 122.541 119.600 -0.044 0.000 2.238 136 M HA 0.456 4.935 4.480 -0.000 0.000 0.347 136 M C -0.878 175.320 176.300 -0.169 0.000 1.173 136 M CA 0.113 55.358 55.300 -0.093 0.000 1.147 136 M CB 0.611 33.162 32.600 -0.081 0.000 1.547 136 M HN 0.583 nan 8.290 nan 0.000 0.455 137 A N 5.478 128.086 122.820 -0.353 0.000 2.330 137 A HA 0.612 4.932 4.320 -0.000 0.000 0.327 137 A C -0.214 177.040 177.584 -0.551 0.000 1.155 137 A CA -0.768 50.905 52.037 -0.607 0.000 0.803 137 A CB 0.961 19.250 19.000 -1.185 0.000 1.208 137 A HN 1.065 nan 8.150 nan 0.000 0.477 138 L N 0.987 122.077 121.223 -0.222 0.000 2.609 138 L HA 0.193 4.533 4.340 -0.000 0.000 0.230 138 L C 1.137 178.161 176.870 0.257 0.000 1.064 138 L CA 0.897 55.761 54.840 0.040 0.000 0.873 138 L CB 0.302 42.353 42.059 -0.013 0.000 1.139 138 L HN 0.874 nan 8.230 nan 0.000 0.490 139 T N -4.372 110.285 114.554 0.172 0.000 2.907 139 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 139 T C 1.001 175.854 174.700 0.255 0.000 1.066 139 T CA 0.057 62.297 62.100 0.233 0.000 1.012 139 T CB 1.778 70.714 68.868 0.114 0.000 1.184 139 T HN 0.052 nan 8.240 nan 0.000 0.522 140 S N 0.113 115.944 115.700 0.218 0.000 2.402 140 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 140 S C 1.274 175.896 174.600 0.037 0.000 1.021 140 S CA 1.193 59.485 58.200 0.155 0.000 0.974 140 S CB -0.793 62.473 63.200 0.109 0.000 0.800 140 S HN 0.719 nan 8.310 nan 0.000 0.484 141 D N 2.075 122.495 120.400 0.033 0.000 2.144 141 D HA -0.065 4.574 4.640 -0.000 0.000 0.199 141 D C 1.577 177.853 176.300 -0.041 0.000 0.984 141 D CA 1.195 55.194 54.000 -0.000 0.000 0.834 141 D CB -0.500 40.307 40.800 0.012 0.000 0.955 141 D HN 0.394 nan 8.370 nan 0.000 0.465 142 D N 0.475 120.840 120.400 -0.058 0.000 2.097 142 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 142 D C 2.037 178.224 176.300 -0.188 0.000 0.989 142 D CA 1.287 55.218 54.000 -0.115 0.000 0.827 142 D CB -0.277 40.428 40.800 -0.159 0.000 0.966 142 D HN 0.129 nan 8.370 nan 0.000 0.456 143 A N 1.310 123.944 122.820 -0.310 0.000 1.865 143 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 143 A C 2.221 179.597 177.584 -0.347 0.000 1.191 143 A CA 1.588 53.252 52.037 -0.622 0.000 0.623 143 A CB -0.538 17.927 19.000 -0.891 0.000 0.826 143 A HN 0.140 nan 8.150 nan 0.000 0.444 144 R N -1.206 119.182 120.500 -0.185 0.000 2.081 144 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 144 R C 2.579 178.860 176.300 -0.032 0.000 1.131 144 R CA 1.463 57.522 56.100 -0.069 0.000 0.960 144 R CB -0.333 29.949 30.300 -0.029 0.000 0.856 144 R HN 0.593 nan 8.270 nan 0.000 0.436 145 R N 1.143 121.619 120.500 -0.041 0.000 2.073 145 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 145 R C 2.167 178.461 176.300 -0.011 0.000 1.134 145 R CA 1.476 57.562 56.100 -0.022 0.000 0.952 145 R CB -0.236 30.047 30.300 -0.027 0.000 0.850 145 R HN 0.182 nan 8.270 nan 0.000 0.433 146 I N 0.829 121.392 120.570 -0.011 0.000 2.226 146 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 146 I C 2.622 178.775 176.117 0.061 0.000 1.100 146 I CA 1.262 62.578 61.300 0.026 0.000 1.374 146 I CB -0.418 37.618 38.000 0.060 0.000 1.057 146 I HN 0.298 nan 8.210 nan 0.000 0.413 147 A N 0.914 123.796 122.820 0.104 0.000 1.877 147 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 147 A C 2.322 179.932 177.584 0.044 0.000 1.186 147 A CA 1.652 53.761 52.037 0.120 0.000 0.620 147 A CB -0.483 18.617 19.000 0.166 0.000 0.822 147 A HN 0.311 nan 8.150 nan 0.000 0.443 148 K N -0.397 120.018 120.400 0.025 0.000 2.152 148 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 148 K C 1.906 178.505 176.600 -0.002 0.000 1.048 148 K CA 1.063 57.354 56.287 0.007 0.000 0.933 148 K CB -0.279 32.222 32.500 0.003 0.000 0.721 148 K HN 0.449 nan 8.250 nan 0.000 0.447 149 A N 0.395 123.213 122.820 -0.003 0.000 2.235 149 A HA 0.142 4.462 4.320 -0.000 0.000 0.208 149 A C 1.317 178.888 177.584 -0.022 0.000 1.172 149 A CA 0.863 52.893 52.037 -0.013 0.000 0.786 149 A CB -0.385 18.607 19.000 -0.013 0.000 0.804 149 A HN 0.427 nan 8.150 nan 0.000 0.479 150 G N -0.789 107.998 108.800 -0.022 0.000 2.136 150 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 150 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 150 G C 0.085 174.942 174.900 -0.072 0.000 0.989 150 G CA 0.631 45.705 45.100 -0.042 0.000 0.682 150 G HN 0.603 nan 8.290 nan 0.000 0.522 151 K N -0.223 120.138 120.400 -0.065 0.000 2.221 151 K HA 0.584 4.904 4.320 -0.000 0.000 0.243 151 K C -0.006 176.506 176.600 -0.147 0.000 0.968 151 K CA -1.068 55.143 56.287 -0.126 0.000 0.846 151 K CB 1.129 33.581 32.500 -0.080 0.000 1.141 151 K HN -0.081 nan 8.250 nan 0.000 0.434 152 K N 2.058 122.248 120.400 -0.350 0.000 2.205 152 K HA 0.220 4.540 4.320 -0.000 0.000 0.279 152 K C -0.228 176.299 176.600 -0.122 0.000 1.027 152 K CA -0.239 55.822 56.287 -0.377 0.000 0.932 152 K CB 0.220 32.252 32.500 -0.779 0.000 1.032 152 K HN 0.455 nan 8.250 nan 0.000 0.466 153 F N -0.316 119.640 119.950 0.010 0.000 2.399 153 F HA 0.662 5.188 4.527 -0.001 0.000 0.334 153 F C -0.126 175.746 175.800 0.119 0.000 1.097 153 F CA -1.378 56.619 58.000 -0.006 0.000 1.076 153 F CB 1.133 40.072 39.000 -0.101 0.000 1.162 153 F HN 0.375 nan 8.300 nan 0.000 0.495 154 A N 4.438 127.383 122.820 0.209 0.000 2.340 154 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 154 A C -1.362 176.267 177.584 0.074 0.000 1.195 154 A CA -0.481 51.709 52.037 0.254 0.000 0.769 154 A CB -0.062 18.892 19.000 -0.075 0.000 1.163 154 A HN 0.704 nan 8.150 nan 0.000 0.472 155 F N 1.255 121.262 119.950 0.094 0.000 2.380 155 F HA 0.562 5.089 4.527 -0.000 0.000 0.321 155 F C 0.475 176.289 175.800 0.023 0.000 1.103 155 F CA -0.237 57.634 58.000 -0.216 0.000 1.067 155 F CB 1.779 40.050 39.000 -1.214 0.000 1.265 155 F HN 0.283 nan 8.300 nan 0.000 0.517 156 V N 1.370 121.477 119.914 0.321 0.000 2.495 156 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 156 V C -0.561 175.793 176.094 0.433 0.000 1.031 156 V CA -0.657 61.846 62.300 0.338 0.000 0.871 156 V CB 1.525 33.486 31.823 0.231 0.000 0.988 156 V HN 0.816 nan 8.190 nan 0.000 0.432 157 S N 4.751 120.696 115.700 0.409 0.000 2.634 157 S HA 0.889 5.359 4.470 -0.000 0.000 0.296 157 S C -0.771 173.968 174.600 0.232 0.000 1.104 157 S CA -0.824 57.600 58.200 0.372 0.000 0.920 157 S CB 2.264 65.706 63.200 0.404 0.000 1.111 157 S HN 0.729 nan 8.310 nan 0.000 0.493 158 M N 1.514 121.241 119.600 0.212 0.000 2.326 158 M HA 0.512 4.992 4.480 -0.000 0.000 0.306 158 M C -1.350 175.078 176.300 0.213 0.000 1.054 158 M CA -0.192 55.196 55.300 0.146 0.000 0.922 158 M CB 1.886 34.526 32.600 0.067 0.000 1.632 158 M HN 0.958 nan 8.290 nan 0.000 0.436 159 E N 4.387 124.724 120.200 0.227 0.000 2.145 159 E HA 0.301 4.651 4.350 -0.000 0.000 0.262 159 E C -1.310 175.427 176.600 0.228 0.000 0.883 159 E CA -0.436 56.157 56.400 0.322 0.000 0.748 159 E CB 0.789 30.779 29.700 0.484 0.000 1.140 159 E HN 0.808 nan 8.360 nan 0.000 0.417 160 N N 2.834 121.642 118.700 0.180 0.000 3.925 160 N HA -0.141 4.599 4.740 -0.000 0.000 0.278 160 N C -1.094 174.462 175.510 0.075 0.000 2.104 160 N CA 0.699 53.823 53.050 0.123 0.000 2.544 160 N CB -0.832 37.724 38.487 0.116 0.000 0.490 160 N HN 0.353 nan 8.380 nan 0.000 0.551 161 S N 2.781 118.483 115.700 0.004 0.000 2.614 161 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 161 S C 1.304 175.930 174.600 0.044 0.000 0.952 161 S CA 0.070 58.250 58.200 -0.034 0.000 0.949 161 S CB -0.272 62.800 63.200 -0.213 0.000 0.786 161 S HN 0.656 nan 8.310 nan 0.000 0.478 162 W N 3.794 125.056 121.300 -0.064 0.000 2.313 162 W HA -0.116 4.545 4.660 0.002 0.000 0.293 162 W C -2.014 174.544 176.519 0.065 0.000 1.216 162 W CA 1.040 58.398 57.345 0.021 0.000 1.223 162 W CB -1.588 27.904 29.460 0.053 0.000 1.138 162 W HN 0.259 nan 8.180 nan 0.000 0.535 163 P HA -0.199 nan 4.420 nan 0.000 0.221 163 P C 1.706 178.996 177.300 -0.016 0.000 1.145 163 P CA 2.468 65.469 63.100 -0.165 0.000 0.795 163 P CB -0.470 31.175 31.700 -0.092 0.000 0.775 164 V N -4.825 115.108 119.914 0.032 0.000 3.217 164 V HA 0.174 4.293 4.120 -0.000 0.000 0.264 164 V C 1.468 177.512 176.094 -0.084 0.000 1.135 164 V CA 0.882 63.230 62.300 0.079 0.000 1.142 164 V CB -1.588 30.337 31.823 0.171 0.000 0.754 164 V HN 0.304 nan 8.190 nan 0.000 0.484 165 G N 1.388 110.029 108.800 -0.265 0.000 2.634 165 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.309 165 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.309 165 G C 0.448 174.992 174.900 -0.593 0.000 1.265 165 G CA 0.829 45.476 45.100 -0.754 0.000 0.998 165 G HN 0.582 nan 8.290 nan 0.000 0.551 166 E N 0.656 120.592 120.200 -0.441 0.000 2.501 166 E HA 0.227 4.577 4.350 -0.000 0.000 0.201 166 E C -0.311 176.238 176.600 -0.085 0.000 1.016 166 E CA 0.190 56.466 56.400 -0.207 0.000 0.920 166 E CB 0.524 30.152 29.700 -0.120 0.000 1.023 166 E HN 0.325 nan 8.360 nan 0.000 0.474 167 D N 0.928 121.286 120.400 -0.070 0.000 2.485 167 D HA 0.112 4.752 4.640 -0.000 0.000 0.229 167 D C 0.765 177.083 176.300 0.029 0.000 1.101 167 D CA -0.226 53.767 54.000 -0.012 0.000 0.906 167 D CB 0.582 41.378 40.800 -0.006 0.000 1.019 167 D HN 0.049 nan 8.370 nan 0.000 0.516 168 L N 2.085 123.333 121.223 0.042 0.000 2.456 168 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 168 L C 2.234 179.144 176.870 0.067 0.000 1.148 168 L CA 0.794 55.683 54.840 0.083 0.000 0.825 168 L CB -0.404 41.695 42.059 0.067 0.000 0.937 168 L HN 0.366 nan 8.230 nan 0.000 0.450 169 S N -0.182 115.541 115.700 0.039 0.000 2.474 169 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 169 S C 1.817 176.445 174.600 0.047 0.000 0.997 169 S CA 0.617 58.833 58.200 0.027 0.000 0.949 169 S CB -0.424 62.781 63.200 0.008 0.000 0.766 169 S HN 0.441 nan 8.310 nan 0.000 0.517 170 L N 0.993 122.262 121.223 0.076 0.000 2.275 170 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 170 L C 2.500 179.517 176.870 0.246 0.000 1.119 170 L CA 0.513 55.414 54.840 0.102 0.000 0.790 170 L CB -0.562 41.585 42.059 0.147 0.000 0.919 170 L HN 0.249 nan 8.230 nan 0.000 0.443 171 V N 0.032 120.097 119.914 0.253 0.000 2.343 171 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 171 V C 2.436 178.685 176.094 0.259 0.000 1.051 171 V CA 2.174 64.653 62.300 0.298 0.000 1.036 171 V CB -0.435 31.475 31.823 0.145 0.000 0.654 171 V HN 0.522 nan 8.190 nan 0.000 0.451 172 E N -0.174 120.110 120.200 0.141 0.000 2.150 172 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 172 E C 2.153 178.850 176.600 0.161 0.000 0.985 172 E CA 1.492 57.971 56.400 0.132 0.000 0.814 172 E CB -0.091 29.628 29.700 0.032 0.000 0.752 172 E HN 0.625 nan 8.360 nan 0.000 0.466 173 T N 0.207 114.800 114.554 0.065 0.000 2.684 173 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 173 T C 1.260 175.915 174.700 -0.076 0.000 1.036 173 T CA 1.434 63.491 62.100 -0.071 0.000 1.148 173 T CB -0.370 68.349 68.868 -0.248 0.000 0.863 173 T HN 0.182 nan 8.240 nan 0.000 0.436 174 F N -0.010 120.015 119.950 0.126 0.000 2.186 174 F HA 0.063 4.591 4.527 0.002 0.000 0.299 174 F C 2.163 178.051 175.800 0.147 0.000 1.090 174 F CA 0.278 58.355 58.000 0.127 0.000 1.307 174 F CB -0.757 38.330 39.000 0.146 0.000 1.019 174 F HN 0.160 nan 8.300 nan 0.000 0.489 175 Y N 1.312 121.754 120.300 0.237 0.000 2.165 175 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 175 Y C 2.207 178.177 175.900 0.116 0.000 1.155 175 Y CA 1.803 60.003 58.100 0.166 0.000 1.164 175 Y CB -0.416 38.114 38.460 0.116 0.000 0.978 175 Y HN -0.070 nan 8.280 nan 0.000 0.513 176 K N -0.253 120.268 120.400 0.200 0.000 2.280 176 K HA -0.146 4.173 4.320 -0.000 0.000 0.202 176 K C 1.254 177.854 176.600 0.001 0.000 1.047 176 K CA 1.303 57.642 56.287 0.086 0.000 0.942 176 K CB -0.011 32.542 32.500 0.089 0.000 0.739 176 K HN 0.298 nan 8.250 nan 0.000 0.457 177 E N -0.821 119.393 120.200 0.023 0.000 2.463 177 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 177 E C 0.950 177.564 176.600 0.023 0.000 1.041 177 E CA 0.350 56.763 56.400 0.021 0.000 0.879 177 E CB 1.180 30.906 29.700 0.044 0.000 0.997 177 E HN 0.478 nan 8.360 nan 0.000 0.478 178 G N 0.866 109.650 108.800 -0.027 0.000 2.296 178 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.188 178 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.188 178 G C 0.080 175.003 174.900 0.038 0.000 1.000 178 G CA -0.135 44.950 45.100 -0.026 0.000 0.672 178 G HN 0.226 nan 8.290 nan 0.000 0.483 179 L N 1.568 122.859 121.223 0.114 0.000 2.559 179 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 179 L C 1.235 178.234 176.870 0.215 0.000 1.205 179 L CA 0.657 55.626 54.840 0.216 0.000 0.907 179 L CB 0.416 42.655 42.059 0.300 0.000 1.153 179 L HN 0.184 nan 8.230 nan 0.000 0.490 180 R N 4.742 125.430 120.500 0.313 0.000 2.541 180 R HA 0.320 4.660 4.340 -0.000 0.000 0.332 180 R C -0.656 175.857 176.300 0.355 0.000 0.951 180 R CA 0.028 56.340 56.100 0.352 0.000 1.136 180 R CB 0.103 30.643 30.300 0.399 0.000 1.449 180 R HN 0.741 nan 8.270 nan 0.000 0.531 181 M N 0.152 119.959 119.600 0.345 0.000 2.322 181 M HA 0.631 5.111 4.480 -0.000 0.000 0.286 181 M C -2.102 174.346 176.300 0.248 0.000 1.111 181 M CA -0.579 54.852 55.300 0.219 0.000 0.941 181 M CB 2.565 35.187 32.600 0.037 0.000 1.671 181 M HN -0.003 nan 8.290 nan 0.000 0.470 182 A N 2.826 125.803 122.820 0.261 0.000 2.547 182 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 182 A C -0.824 177.013 177.584 0.422 0.000 1.056 182 A CA -0.404 51.841 52.037 0.347 0.000 0.688 182 A CB 1.691 20.954 19.000 0.438 0.000 1.282 182 A HN 0.994 nan 8.150 nan 0.000 0.400 183 G N 1.498 110.492 108.800 0.324 0.000 2.379 183 G HA2 0.611 4.571 3.960 -0.000 0.000 0.327 183 G HA3 0.611 4.571 3.960 -0.000 0.000 0.327 183 G C -1.543 173.385 174.900 0.047 0.000 1.145 183 G CA -1.575 43.671 45.100 0.243 0.000 0.905 183 G HN 0.401 nan 8.290 nan 0.000 0.466 184 P HA -0.013 nan 4.420 nan 0.000 0.222 184 P C 0.546 177.691 177.300 -0.259 0.000 1.153 184 P CA 0.627 63.358 63.100 -0.615 0.000 0.798 184 P CB 0.734 32.006 31.700 -0.713 0.000 0.796 185 V N -1.572 118.289 119.914 -0.089 0.000 3.159 185 V HA 0.380 4.500 4.120 -0.000 0.000 0.308 185 V C -0.150 175.996 176.094 0.087 0.000 1.190 185 V CA -0.957 61.339 62.300 -0.007 0.000 1.037 185 V CB 2.556 34.349 31.823 -0.049 0.000 1.060 185 V HN 0.055 nan 8.190 nan 0.000 0.437 186 H N 1.578 120.622 119.070 -0.043 0.000 3.892 186 H HA 0.284 4.840 4.556 0.000 0.000 0.288 186 H C 0.676 175.979 175.328 -0.042 0.000 1.526 186 H CA 0.502 56.459 56.048 -0.152 0.000 1.387 186 H CB 1.036 30.766 29.762 -0.054 0.000 0.780 186 H HN 0.618 nan 8.280 nan 0.000 0.713 187 F N 1.113 120.758 119.950 -0.508 0.000 2.293 187 F HA 0.078 4.605 4.527 -0.001 0.000 0.300 187 F C 0.654 176.394 175.800 -0.099 0.000 1.086 187 F CA 1.060 58.899 58.000 -0.269 0.000 1.375 187 F CB 0.139 39.039 39.000 -0.168 0.000 1.045 187 F HN 0.143 nan 8.300 nan 0.000 0.516 188 R N 0.117 120.600 120.500 -0.028 0.000 2.854 188 R HA 0.245 4.585 4.340 -0.000 0.000 0.271 188 R C -0.452 175.792 176.300 -0.094 0.000 0.996 188 R CA -1.152 54.881 56.100 -0.113 0.000 0.961 188 R CB 0.774 31.058 30.300 -0.028 0.000 1.182 188 R HN -0.045 nan 8.270 nan 0.000 0.479 189 N N 1.700 120.342 118.700 -0.097 0.000 2.416 189 N HA -0.007 4.732 4.740 -0.000 0.000 0.246 189 N C -0.353 175.166 175.510 0.014 0.000 1.260 189 N CA 0.346 53.381 53.050 -0.026 0.000 0.897 189 N CB 0.267 38.728 38.487 -0.042 0.000 1.110 189 N HN 0.601 nan 8.380 nan 0.000 0.439 190 N N -1.126 117.646 118.700 0.121 0.000 3.439 190 N HA 0.046 4.786 4.740 -0.000 0.000 0.343 190 N C 0.468 176.186 175.510 0.347 0.000 1.597 190 N CA -0.550 52.590 53.050 0.150 0.000 0.733 190 N CB 0.186 38.724 38.487 0.086 0.000 1.973 190 N HN 0.390 nan 8.380 nan 0.000 0.646 191 Q N -0.420 119.577 119.800 0.328 0.000 2.436 191 Q HA 0.086 4.426 4.340 -0.000 0.000 0.209 191 Q C 0.720 176.697 176.000 -0.038 0.000 0.965 191 Q CA 1.189 57.165 55.803 0.289 0.000 0.910 191 Q CB -0.286 28.617 28.738 0.274 0.000 0.980 191 Q HN 0.741 nan 8.270 nan 0.000 0.491 192 L N -0.456 120.731 121.223 -0.060 0.000 2.388 192 L HA 0.475 4.815 4.340 -0.000 0.000 0.209 192 L C 1.067 177.824 176.870 -0.188 0.000 1.061 192 L CA 0.570 55.297 54.840 -0.188 0.000 0.834 192 L CB 0.255 42.161 42.059 -0.256 0.000 1.029 192 L HN 0.225 nan 8.230 nan 0.000 0.473 193 A N -1.275 121.499 122.820 -0.076 0.000 2.540 193 A HA 0.468 4.788 4.320 -0.000 0.000 0.291 193 A C -1.788 175.887 177.584 0.151 0.000 1.083 193 A CA -0.733 51.287 52.037 -0.027 0.000 0.650 193 A CB 0.829 19.657 19.000 -0.286 0.000 1.292 193 A HN -0.076 nan 8.150 nan 0.000 0.435 194 D N 1.132 121.595 120.400 0.105 0.000 2.302 194 D HA 0.474 5.114 4.640 -0.000 0.000 0.248 194 D C 0.219 176.474 176.300 -0.076 0.000 1.094 194 D CA 0.506 54.525 54.000 0.032 0.000 0.897 194 D CB 1.717 42.513 40.800 -0.006 0.000 1.200 194 D HN 0.456 nan 8.370 nan 0.000 0.429 195 S N -0.292 115.344 115.700 -0.106 0.000 2.646 195 S HA 0.212 4.682 4.470 -0.000 0.000 0.276 195 S C 1.272 175.758 174.600 -0.191 0.000 1.222 195 S CA -0.445 57.664 58.200 -0.151 0.000 1.014 195 S CB 0.937 64.017 63.200 -0.200 0.000 0.991 195 S HN 0.384 nan 8.310 nan 0.000 0.533 196 S N 1.021 116.599 115.700 -0.203 0.000 2.527 196 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 196 S C 1.155 175.585 174.600 -0.283 0.000 0.985 196 S CA 0.861 58.930 58.200 -0.218 0.000 0.921 196 S CB -0.574 62.502 63.200 -0.208 0.000 0.772 196 S HN 0.894 nan 8.310 nan 0.000 0.529 197 T N -1.638 112.681 114.554 -0.392 0.000 3.182 197 T HA 0.241 4.591 4.350 -0.000 0.000 0.277 197 T C -0.185 174.070 174.700 -0.742 0.000 1.013 197 T CA -0.519 61.236 62.100 -0.575 0.000 0.900 197 T CB -0.089 68.324 68.868 -0.759 0.000 1.098 197 T HN 0.171 nan 8.240 nan 0.000 0.543 198 D N 2.867 122.968 120.400 -0.499 0.000 2.371 198 D HA 0.170 4.810 4.640 -0.000 0.000 0.256 198 D C -1.469 174.677 176.300 -0.256 0.000 1.193 198 D CA -1.746 52.023 54.000 -0.385 0.000 0.881 198 D CB 1.912 42.562 40.800 -0.251 0.000 1.143 198 D HN 0.044 nan 8.370 nan 0.000 0.473 199 P HA -0.100 nan 4.420 nan 0.000 0.221 199 P C 0.874 178.117 177.300 -0.095 0.000 1.145 199 P CA 0.852 63.893 63.100 -0.099 0.000 0.795 199 P CB 0.366 32.054 31.700 -0.021 0.000 0.775 200 K N -0.950 119.386 120.400 -0.106 0.000 2.444 200 K HA 0.237 4.557 4.320 -0.000 0.000 0.193 200 K C 1.283 177.813 176.600 -0.118 0.000 1.024 200 K CA 0.698 56.924 56.287 -0.102 0.000 1.077 200 K CB -0.358 32.081 32.500 -0.102 0.000 0.833 200 K HN 0.215 nan 8.250 nan 0.000 0.517 201 G N 1.672 110.392 108.800 -0.134 0.000 2.587 201 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.212 201 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.212 201 G C -1.045 173.766 174.900 -0.147 0.000 1.327 201 G CA -0.722 44.297 45.100 -0.134 0.000 0.898 201 G HN 0.176 nan 8.290 nan 0.000 0.551 202 K N -0.032 120.286 120.400 -0.136 0.000 2.126 202 K HA 0.649 4.969 4.320 -0.000 0.000 0.257 202 K C 1.368 177.852 176.600 -0.193 0.000 1.007 202 K CA 0.169 56.373 56.287 -0.139 0.000 0.928 202 K CB 1.320 33.762 32.500 -0.097 0.000 1.013 202 K HN 0.747 nan 8.250 nan 0.000 0.473 203 I N -4.040 116.364 120.570 -0.277 0.000 4.770 203 I HA 0.200 4.370 4.170 -0.000 0.000 0.327 203 I C 0.666 176.467 176.117 -0.527 0.000 1.271 203 I CA -0.378 60.626 61.300 -0.494 0.000 1.320 203 I CB 0.273 37.814 38.000 -0.765 0.000 1.319 203 I HN 0.567 nan 8.210 nan 0.000 0.462 204 W N 1.587 122.869 121.300 -0.030 0.000 2.993 204 W HA 0.363 5.023 4.660 -0.000 0.000 0.290 204 W C 0.276 176.788 176.519 -0.013 0.000 1.203 204 W CA -0.339 57.000 57.345 -0.010 0.000 1.582 204 W CB 0.356 29.817 29.460 0.002 0.000 1.033 204 W HN -0.019 nan 8.180 nan 0.000 0.594 205 N N 0.929 119.715 118.700 0.143 0.000 2.758 205 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 205 N C 0.214 175.777 175.510 0.087 0.000 1.076 205 N CA 1.661 54.755 53.050 0.074 0.000 0.696 205 N CB -1.404 37.119 38.487 0.061 0.000 0.979 205 N HN 0.482 nan 8.380 nan 0.000 0.550 206 G N -1.167 107.684 108.800 0.085 0.000 2.254 206 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.193 206 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.193 206 G C -1.106 173.793 174.900 -0.001 0.000 1.233 206 G CA -0.442 44.660 45.100 0.003 0.000 1.290 206 G HN 0.113 nan 8.290 nan 0.000 0.517 207 Y N 2.283 122.607 120.300 0.039 0.000 2.301 207 Y HA 0.566 5.116 4.550 -0.000 0.000 0.325 207 Y C 1.429 177.225 175.900 -0.174 0.000 1.203 207 Y CA 0.276 58.337 58.100 -0.065 0.000 1.255 207 Y CB 1.600 40.039 38.460 -0.035 0.000 1.232 207 Y HN 0.789 nan 8.280 nan 0.000 0.501 208 S N 2.372 117.824 115.700 -0.412 0.000 2.634 208 S HA 0.260 4.730 4.470 -0.000 0.000 0.261 208 S C -2.047 172.321 174.600 -0.387 0.000 1.271 208 S CA -1.089 56.563 58.200 -0.913 0.000 0.985 208 S CB 1.227 63.145 63.200 -2.137 0.000 0.968 208 S HN 0.427 nan 8.310 nan 0.000 0.568 209 P HA -0.069 nan 4.420 nan 0.000 0.216 209 P C 1.660 178.875 177.300 -0.143 0.000 1.150 209 P CA 0.524 63.539 63.100 -0.142 0.000 0.837 209 P CB -0.050 31.601 31.700 -0.082 0.000 0.786 210 L N -0.409 120.693 121.223 -0.202 0.000 2.083 210 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 210 L C 2.170 179.003 176.870 -0.063 0.000 1.083 210 L CA 2.250 57.017 54.840 -0.122 0.000 0.752 210 L CB -1.579 40.394 42.059 -0.143 0.000 0.899 210 L HN -0.064 nan 8.230 nan 0.000 0.433 211 G N -0.497 108.234 108.800 -0.114 0.000 2.432 211 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 211 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 211 G C 1.574 176.433 174.900 -0.069 0.000 1.135 211 G CA 0.984 46.110 45.100 0.044 0.000 0.767 211 G HN 0.442 nan 8.290 nan 0.000 0.550 212 L N -0.410 120.723 121.223 -0.150 0.000 2.093 212 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 212 L C 3.131 179.911 176.870 -0.150 0.000 1.085 212 L CA 0.902 55.598 54.840 -0.240 0.000 0.755 212 L CB -0.312 41.670 42.059 -0.128 0.000 0.904 212 L HN 0.142 nan 8.230 nan 0.000 0.435 213 R N -1.068 119.391 120.500 -0.067 0.000 2.115 213 R HA -0.202 4.138 4.340 -0.000 0.000 0.230 213 R C 2.096 178.388 176.300 -0.014 0.000 1.111 213 R CA 1.640 57.715 56.100 -0.042 0.000 0.976 213 R CB -0.369 29.919 30.300 -0.020 0.000 0.870 213 R HN 0.431 nan 8.270 nan 0.000 0.445 214 W N 1.456 122.675 121.300 -0.134 0.000 2.381 214 W HA -0.162 4.497 4.660 -0.001 0.000 0.301 214 W C 1.805 178.257 176.519 -0.111 0.000 1.205 214 W CA 1.096 58.388 57.345 -0.088 0.000 1.285 214 W CB -0.287 29.145 29.460 -0.047 0.000 1.133 214 W HN 0.026 nan 8.180 nan 0.000 0.521 215 L N 1.172 122.334 121.223 -0.102 0.000 2.046 215 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 215 L C 2.438 179.094 176.870 -0.356 0.000 1.077 215 L CA 2.278 56.907 54.840 -0.352 0.000 0.747 215 L CB -0.890 40.938 42.059 -0.385 0.000 0.896 215 L HN 0.072 nan 8.230 nan 0.000 0.432 216 A N -0.465 122.207 122.820 -0.246 0.000 1.930 216 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 216 A C 2.130 179.604 177.584 -0.183 0.000 1.175 216 A CA 1.758 53.690 52.037 -0.176 0.000 0.627 216 A CB -0.568 18.362 19.000 -0.116 0.000 0.815 216 A HN 0.567 nan 8.150 nan 0.000 0.443 217 E N 0.155 120.211 120.200 -0.240 0.000 2.107 217 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 217 E C 1.990 178.406 176.600 -0.307 0.000 0.982 217 E CA 1.324 57.584 56.400 -0.234 0.000 0.809 217 E CB -0.412 29.164 29.700 -0.206 0.000 0.756 217 E HN 0.454 nan 8.360 nan 0.000 0.459 218 A N 0.732 123.245 122.820 -0.512 0.000 1.902 218 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 218 A C 2.015 179.456 177.584 -0.239 0.000 1.181 218 A CA 1.703 53.455 52.037 -0.475 0.000 0.623 218 A CB -0.706 17.807 19.000 -0.812 0.000 0.818 218 A HN 0.245 nan 8.150 nan 0.000 0.443 219 N N -0.404 118.172 118.700 -0.206 0.000 2.084 219 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 219 N C 1.852 177.430 175.510 0.113 0.000 1.030 219 N CA 1.494 54.512 53.050 -0.054 0.000 0.849 219 N CB -0.493 37.922 38.487 -0.120 0.000 1.012 219 N HN 0.612 nan 8.380 nan 0.000 0.423 220 R N 0.695 121.213 120.500 0.030 0.000 2.081 220 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 220 R C 1.980 178.212 176.300 -0.114 0.000 1.131 220 R CA 0.978 57.074 56.100 -0.007 0.000 0.960 220 R CB -0.211 30.051 30.300 -0.063 0.000 0.856 220 R HN 0.195 nan 8.270 nan 0.000 0.436 221 L N -1.059 120.050 121.223 -0.190 0.000 2.240 221 L HA 0.112 4.452 4.340 -0.000 0.000 0.211 221 L C 1.235 177.950 176.870 -0.259 0.000 1.106 221 L CA 0.834 55.445 54.840 -0.381 0.000 0.793 221 L CB 0.118 41.864 42.059 -0.521 0.000 0.927 221 L HN 0.642 nan 8.230 nan 0.000 0.446 222 G N 0.514 109.285 108.800 -0.048 0.000 2.141 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.195 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 222 G C 0.027 175.024 174.900 0.162 0.000 1.012 222 G CA -0.524 44.630 45.100 0.089 0.000 0.696 222 G HN 0.192 nan 8.290 nan 0.000 0.508 223 I N 1.110 121.746 120.570 0.110 0.000 2.365 223 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 223 I C 1.021 177.186 176.117 0.080 0.000 1.004 223 I CA -0.971 60.420 61.300 0.152 0.000 1.311 223 I CB 1.590 39.668 38.000 0.130 0.000 1.401 223 I HN -0.111 nan 8.210 nan 0.000 0.491 224 V N 7.674 127.651 119.914 0.104 0.000 2.521 224 V HA 0.094 4.213 4.120 -0.000 0.000 0.286 224 V C 0.508 176.647 176.094 0.074 0.000 1.034 224 V CA -0.056 62.277 62.300 0.055 0.000 1.045 224 V CB 0.578 32.407 31.823 0.011 0.000 0.974 224 V HN 0.431 nan 8.190 nan 0.000 0.480 225 I N 4.429 125.041 120.570 0.070 0.000 2.416 225 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 225 I C 0.090 176.300 176.117 0.156 0.000 1.051 225 I CA 0.067 61.465 61.300 0.162 0.000 1.375 225 I CB 0.832 38.928 38.000 0.160 0.000 1.407 225 I HN 0.594 nan 8.210 nan 0.000 0.516 226 D N 6.180 126.707 120.400 0.211 0.000 2.392 226 D HA 0.198 4.838 4.640 -0.000 0.000 0.228 226 D C 0.603 176.985 176.300 0.136 0.000 1.074 226 D CA -0.599 53.487 54.000 0.144 0.000 0.838 226 D CB 1.677 42.573 40.800 0.161 0.000 1.067 226 D HN 0.312 nan 8.370 nan 0.000 0.511 227 V N 1.287 121.243 119.914 0.069 0.000 3.623 227 V HA 0.213 4.332 4.120 -0.000 0.000 0.271 227 V C 0.697 176.763 176.094 -0.047 0.000 1.248 227 V CA -0.272 62.041 62.300 0.021 0.000 1.156 227 V CB -0.685 31.137 31.823 -0.002 0.000 0.870 227 V HN 0.354 nan 8.190 nan 0.000 0.453 228 S N 1.574 117.230 115.700 -0.074 0.000 2.525 228 S HA 0.256 4.726 4.470 -0.000 0.000 0.285 228 S C 0.821 175.336 174.600 -0.142 0.000 1.283 228 S CA 0.603 58.652 58.200 -0.251 0.000 1.072 228 S CB -0.401 62.522 63.200 -0.461 0.000 0.867 228 S HN 0.823 nan 8.310 nan 0.000 0.492 229 H N -1.678 117.253 119.070 -0.230 0.000 4.345 229 H HA -0.163 4.393 4.556 -0.000 0.000 0.114 229 H C 0.507 175.727 175.328 -0.180 0.000 0.634 229 H CA 0.912 56.839 56.048 -0.202 0.000 1.188 229 H CB -1.535 28.155 29.762 -0.120 0.000 0.541 229 H HN 0.720 nan 8.280 nan 0.000 0.669 230 A N 1.810 124.595 122.820 -0.058 0.000 2.332 230 A HA 0.521 4.841 4.320 -0.000 0.000 0.258 230 A C 1.086 178.583 177.584 -0.143 0.000 1.087 230 A CA 0.456 52.425 52.037 -0.113 0.000 0.802 230 A CB 0.472 19.390 19.000 -0.137 0.000 1.042 230 A HN 0.512 nan 8.150 nan 0.000 0.489 231 S N 0.440 116.048 115.700 -0.153 0.000 2.608 231 S HA 0.096 4.565 4.470 -0.000 0.000 0.261 231 S C 0.299 174.822 174.600 -0.129 0.000 1.314 231 S CA 0.159 58.273 58.200 -0.143 0.000 0.992 231 S CB 0.467 63.590 63.200 -0.128 0.000 0.935 231 S HN 0.602 nan 8.310 nan 0.000 0.564 232 D N 0.756 121.089 120.400 -0.111 0.000 2.178 232 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 232 D C 1.293 177.549 176.300 -0.073 0.000 0.980 232 D CA 1.196 55.142 54.000 -0.089 0.000 0.842 232 D CB -0.406 40.346 40.800 -0.081 0.000 0.948 232 D HN 0.599 nan 8.370 nan 0.000 0.472 233 D N 0.209 120.565 120.400 -0.073 0.000 2.144 233 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 233 D C 2.283 178.543 176.300 -0.066 0.000 0.984 233 D CA 0.421 54.391 54.000 -0.050 0.000 0.834 233 D CB -0.098 40.681 40.800 -0.035 0.000 0.955 233 D HN 0.096 nan 8.370 nan 0.000 0.465 234 V N 0.757 120.580 119.914 -0.151 0.000 2.358 234 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 234 V C 2.676 178.707 176.094 -0.105 0.000 1.047 234 V CA 0.893 63.022 62.300 -0.284 0.000 1.035 234 V CB -0.372 31.178 31.823 -0.455 0.000 0.658 234 V HN 0.045 nan 8.190 nan 0.000 0.452 235 V N 0.354 120.224 119.914 -0.074 0.000 2.295 235 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 235 V C 2.318 178.418 176.094 0.010 0.000 1.049 235 V CA 2.293 64.578 62.300 -0.025 0.000 1.024 235 V CB -0.720 31.075 31.823 -0.046 0.000 0.648 235 V HN 0.561 nan 8.190 nan 0.000 0.447 236 D N -0.325 120.075 120.400 0.000 0.000 2.117 236 D HA -0.192 4.447 4.640 -0.000 0.000 0.197 236 D C 2.322 178.652 176.300 0.049 0.000 0.987 236 D CA 1.335 55.344 54.000 0.015 0.000 0.829 236 D CB -0.274 40.529 40.800 0.004 0.000 0.961 236 D HN 0.549 nan 8.370 nan 0.000 0.460 237 Q N 0.244 120.097 119.800 0.088 0.000 2.172 237 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 237 Q C 2.291 178.404 176.000 0.188 0.000 0.964 237 Q CA 0.862 56.757 55.803 0.153 0.000 0.855 237 Q CB 0.049 28.944 28.738 0.260 0.000 0.918 237 Q HN 0.098 nan 8.270 nan 0.000 0.444 238 S N 0.342 116.183 115.700 0.235 0.000 2.356 238 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 238 S C 2.135 176.785 174.600 0.084 0.000 1.032 238 S CA 1.115 59.444 58.200 0.214 0.000 1.005 238 S CB -0.164 63.173 63.200 0.230 0.000 0.867 238 S HN 0.144 nan 8.310 nan 0.000 0.449 239 V N 1.928 121.875 119.914 0.055 0.000 2.358 239 V HA -0.156 3.963 4.120 -0.000 0.000 0.246 239 V C 2.605 178.702 176.094 0.005 0.000 1.047 239 V CA 1.667 63.977 62.300 0.018 0.000 1.035 239 V CB -1.133 30.695 31.823 0.009 0.000 0.658 239 V HN 0.534 nan 8.190 nan 0.000 0.452 240 A N -0.578 122.252 122.820 0.017 0.000 1.930 240 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 240 A C 2.127 179.705 177.584 -0.011 0.000 1.175 240 A CA 1.594 53.633 52.037 0.005 0.000 0.627 240 A CB -0.289 18.720 19.000 0.016 0.000 0.815 240 A HN 0.526 nan 8.150 nan 0.000 0.443 241 L N -1.415 119.803 121.223 -0.008 0.000 2.470 241 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 241 L C 1.340 178.158 176.870 -0.087 0.000 1.071 241 L CA 0.096 54.910 54.840 -0.044 0.000 0.850 241 L CB -0.088 41.945 42.059 -0.044 0.000 1.040 241 L HN 0.271 nan 8.230 nan 0.000 0.475 242 S N 0.562 116.216 115.700 -0.077 0.000 2.549 242 S HA 0.012 4.481 4.470 -0.000 0.000 0.286 242 S C 1.168 175.650 174.600 -0.198 0.000 1.314 242 S CA -0.309 57.813 58.200 -0.129 0.000 1.062 242 S CB 0.538 63.692 63.200 -0.077 0.000 0.865 242 S HN 0.095 nan 8.310 nan 0.000 0.498 243 K N 2.315 122.505 120.400 -0.349 0.000 2.459 243 K HA 0.262 4.582 4.320 -0.000 0.000 0.193 243 K C 0.475 176.793 176.600 -0.470 0.000 1.030 243 K CA 0.343 56.291 56.287 -0.564 0.000 1.026 243 K CB -0.165 31.568 32.500 -1.278 0.000 0.809 243 K HN 0.591 nan 8.250 nan 0.000 0.504 244 A N 1.438 124.089 122.820 -0.281 0.000 2.527 244 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 244 A C -2.820 174.720 177.584 -0.072 0.000 1.117 244 A CA -1.624 50.331 52.037 -0.137 0.000 0.723 244 A CB 1.200 20.154 19.000 -0.077 0.000 1.313 244 A HN -0.174 nan 8.150 nan 0.000 0.411 245 P HA 0.328 nan 4.420 nan 0.000 0.267 245 P C -0.379 176.913 177.300 -0.013 0.000 1.200 245 P CA 0.180 63.269 63.100 -0.020 0.000 0.772 245 P CB 0.321 32.017 31.700 -0.008 0.000 0.855 246 I N 0.079 120.645 120.570 -0.006 0.000 3.217 246 I HA 0.704 4.874 4.170 -0.000 0.000 0.308 246 I C -0.504 175.611 176.117 -0.004 0.000 1.091 246 I CA -1.187 60.118 61.300 0.008 0.000 1.013 246 I CB 1.952 39.971 38.000 0.032 0.000 1.250 246 I HN 0.212 nan 8.210 nan 0.000 0.496 247 I N 0.787 121.357 120.570 -0.001 0.000 3.095 247 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 247 I C -1.272 174.836 176.117 -0.016 0.000 1.196 247 I CA -0.970 60.316 61.300 -0.022 0.000 0.985 247 I CB 2.349 40.317 38.000 -0.055 0.000 1.250 247 I HN 0.844 nan 8.210 nan 0.000 0.446 248 A N 2.702 125.501 122.820 -0.034 0.000 2.431 248 A HA 0.401 4.721 4.320 -0.000 0.000 0.318 248 A C 0.660 178.226 177.584 -0.030 0.000 1.330 248 A CA 0.071 52.078 52.037 -0.052 0.000 0.804 248 A CB 0.533 19.483 19.000 -0.084 0.000 1.135 248 A HN 0.829 nan 8.150 nan 0.000 0.483 249 S N 1.391 117.109 115.700 0.029 0.000 2.419 249 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 249 S C 0.749 175.466 174.600 0.194 0.000 1.019 249 S CA 1.588 59.855 58.200 0.111 0.000 0.982 249 S CB -0.444 62.882 63.200 0.210 0.000 0.789 249 S HN 1.217 nan 8.310 nan 0.000 0.490 250 H N -1.283 117.705 119.070 -0.136 0.000 3.006 250 H HA 0.694 5.250 4.556 -0.000 0.000 0.304 250 H C -1.336 173.901 175.328 -0.152 0.000 1.403 250 H CA -0.736 55.225 56.048 -0.144 0.000 1.615 250 H CB -0.299 29.331 29.762 -0.220 0.000 1.935 250 H HN 0.110 nan 8.280 nan 0.000 0.626 251 S N 0.599 116.210 115.700 -0.147 0.000 2.720 251 S HA 0.933 5.403 4.470 -0.000 0.000 0.287 251 S C 0.187 174.722 174.600 -0.109 0.000 1.168 251 S CA -0.281 57.809 58.200 -0.183 0.000 0.832 251 S CB 2.448 65.522 63.200 -0.209 0.000 1.166 251 S HN 0.918 nan 8.310 nan 0.000 0.493 252 G N 0.562 109.301 108.800 -0.101 0.000 2.866 252 G HA2 0.753 4.713 3.960 -0.000 0.000 0.289 252 G HA3 0.753 4.713 3.960 -0.000 0.000 0.289 252 G C -3.376 171.481 174.900 -0.072 0.000 1.396 252 G CA -1.429 43.622 45.100 -0.082 0.000 0.848 252 G HN 0.447 nan 8.290 nan 0.000 0.515 253 P HA 0.315 nan 4.420 nan 0.000 0.296 253 P C 0.051 177.285 177.300 -0.109 0.000 1.306 253 P CA -0.434 62.616 63.100 -0.083 0.000 0.818 253 P CB 2.691 34.338 31.700 -0.088 0.000 0.969 254 K N 2.435 122.776 120.400 -0.098 0.000 2.209 254 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 254 K C 1.936 178.448 176.600 -0.145 0.000 1.048 254 K CA 1.578 57.803 56.287 -0.104 0.000 0.940 254 K CB -0.401 32.039 32.500 -0.100 0.000 0.729 254 K HN 0.492 nan 8.250 nan 0.000 0.451 255 A N 0.802 123.487 122.820 -0.224 0.000 1.978 255 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 255 A C 2.233 179.644 177.584 -0.289 0.000 1.170 255 A CA 1.484 53.334 52.037 -0.312 0.000 0.636 255 A CB -0.329 18.298 19.000 -0.622 0.000 0.810 255 A HN 0.088 nan 8.150 nan 0.000 0.448 256 V N -3.069 116.682 119.914 -0.272 0.000 2.500 256 V HA 0.073 4.193 4.120 -0.000 0.000 0.243 256 V C 0.600 176.721 176.094 0.046 0.000 1.039 256 V CA 1.163 63.384 62.300 -0.131 0.000 1.053 256 V CB -0.321 31.421 31.823 -0.134 0.000 0.695 256 V HN 0.574 nan 8.190 nan 0.000 0.463 257 Y N 0.432 120.670 120.300 -0.103 0.000 2.330 257 Y HA 0.466 5.015 4.550 -0.000 0.000 0.324 257 Y C -1.017 174.873 175.900 -0.017 0.000 1.093 257 Y CA -1.961 56.114 58.100 -0.041 0.000 1.103 257 Y CB 1.324 39.776 38.460 -0.014 0.000 1.183 257 Y HN 0.106 nan 8.280 nan 0.000 0.433 258 D N 4.872 124.984 120.400 -0.479 0.000 2.383 258 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 258 D C -0.972 175.091 176.300 -0.396 0.000 1.263 258 D CA 0.896 54.682 54.000 -0.357 0.000 0.936 258 D CB -0.122 40.508 40.800 -0.284 0.000 1.053 258 D HN 0.582 nan 8.370 nan 0.000 0.507 259 H N 3.160 122.054 119.070 -0.294 0.000 2.894 259 H HA 0.261 4.817 4.556 -0.000 0.000 0.367 259 H C -2.225 172.991 175.328 -0.188 0.000 1.144 259 H CA -1.801 54.131 56.048 -0.194 0.000 1.180 259 H CB 2.380 32.144 29.762 0.002 0.000 1.758 259 H HN 0.096 nan 8.280 nan 0.000 0.541 260 P HA -0.124 nan 4.420 nan 0.000 0.218 260 P C 1.275 178.489 177.300 -0.144 0.000 1.146 260 P CA 1.058 64.011 63.100 -0.244 0.000 0.813 260 P CB 0.250 31.744 31.700 -0.343 0.000 0.778 261 R N -0.994 119.529 120.500 0.038 0.000 2.307 261 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 261 R C 0.344 176.490 176.300 -0.257 0.000 1.000 261 R CA 0.528 56.454 56.100 -0.291 0.000 1.023 261 R CB -0.530 29.221 30.300 -0.916 0.000 0.908 261 R HN 0.171 nan 8.270 nan 0.000 0.473 262 N N -0.662 117.969 118.700 -0.116 0.000 2.471 262 N HA 0.330 5.070 4.740 -0.000 0.000 0.288 262 N C -1.011 174.437 175.510 -0.104 0.000 1.220 262 N CA -0.534 52.456 53.050 -0.100 0.000 0.893 262 N CB 1.323 39.790 38.487 -0.033 0.000 1.256 262 N HN -0.049 nan 8.380 nan 0.000 0.534 263 L N 0.577 121.745 121.223 -0.091 0.000 2.334 263 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 263 L C 0.378 177.212 176.870 -0.059 0.000 1.013 263 L CA -1.068 53.724 54.840 -0.079 0.000 0.816 263 L CB 1.410 43.424 42.059 -0.074 0.000 1.278 263 L HN 0.548 nan 8.230 nan 0.000 0.431 264 D N 0.130 120.497 120.400 -0.055 0.000 2.360 264 D HA -0.011 4.629 4.640 -0.000 0.000 0.242 264 D C -0.142 176.152 176.300 -0.010 0.000 1.184 264 D CA -0.489 53.488 54.000 -0.038 0.000 0.930 264 D CB 1.338 42.112 40.800 -0.043 0.000 1.161 264 D HN 0.443 nan 8.370 nan 0.000 0.447 265 D N 0.747 121.159 120.400 0.020 0.000 2.123 265 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 265 D C 2.020 178.321 176.300 0.002 0.000 0.992 265 D CA 1.989 56.012 54.000 0.040 0.000 0.833 265 D CB -0.565 40.272 40.800 0.062 0.000 0.954 265 D HN 0.606 nan 8.370 nan 0.000 0.455 266 A N 1.027 123.842 122.820 -0.008 0.000 1.883 266 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 266 A C 2.183 179.754 177.584 -0.020 0.000 1.186 266 A CA 1.449 53.476 52.037 -0.016 0.000 0.624 266 A CB -0.431 18.558 19.000 -0.019 0.000 0.822 266 A HN 0.145 nan 8.150 nan 0.000 0.444 267 R N -0.767 119.718 120.500 -0.025 0.000 2.115 267 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 267 R C 2.055 178.338 176.300 -0.029 0.000 1.100 267 R CA 1.008 57.091 56.100 -0.029 0.000 0.980 267 R CB -0.454 29.823 30.300 -0.039 0.000 0.875 267 R HN 0.509 nan 8.270 nan 0.000 0.445 268 L N 0.898 122.106 121.223 -0.026 0.000 2.017 268 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 268 L C 2.676 179.528 176.870 -0.029 0.000 1.073 268 L CA 1.519 56.343 54.840 -0.028 0.000 0.745 268 L CB -0.415 41.635 42.059 -0.015 0.000 0.894 268 L HN 0.145 nan 8.230 nan 0.000 0.432 269 K N 0.539 120.923 120.400 -0.026 0.000 2.097 269 K HA -0.233 4.086 4.320 -0.000 0.000 0.205 269 K C 2.253 178.839 176.600 -0.023 0.000 1.050 269 K CA 1.369 57.639 56.287 -0.027 0.000 0.938 269 K CB 0.020 32.504 32.500 -0.026 0.000 0.718 269 K HN 0.091 nan 8.250 nan 0.000 0.442 270 K N 0.833 121.220 120.400 -0.021 0.000 2.032 270 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 270 K C 2.043 178.633 176.600 -0.018 0.000 1.048 270 K CA 1.695 57.972 56.287 -0.018 0.000 0.927 270 K CB -0.139 32.351 32.500 -0.017 0.000 0.712 270 K HN 0.168 nan 8.250 nan 0.000 0.441 271 I N 0.888 121.446 120.570 -0.020 0.000 2.179 271 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 271 I C 2.531 178.636 176.117 -0.021 0.000 1.088 271 I CA 1.267 62.555 61.300 -0.020 0.000 1.357 271 I CB -0.386 37.599 38.000 -0.025 0.000 1.051 271 I HN 0.268 nan 8.210 nan 0.000 0.409 272 A N 0.431 123.236 122.820 -0.025 0.000 1.877 272 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 272 A C 1.913 179.486 177.584 -0.018 0.000 1.186 272 A CA 2.003 54.025 52.037 -0.024 0.000 0.620 272 A CB -0.613 18.369 19.000 -0.030 0.000 0.822 272 A HN 0.347 nan 8.150 nan 0.000 0.443 273 D N -0.018 120.372 120.400 -0.017 0.000 2.309 273 D HA 0.007 4.646 4.640 -0.000 0.000 0.212 273 D C 1.615 177.907 176.300 -0.012 0.000 0.968 273 D CA 1.227 55.219 54.000 -0.014 0.000 0.882 273 D CB -0.170 40.622 40.800 -0.014 0.000 0.918 273 D HN 0.451 nan 8.370 nan 0.000 0.503 274 A N -0.638 122.174 122.820 -0.014 0.000 2.337 274 A HA 0.489 4.809 4.320 -0.000 0.000 0.227 274 A C 1.680 179.257 177.584 -0.013 0.000 1.259 274 A CA 0.724 52.753 52.037 -0.014 0.000 0.870 274 A CB -0.007 18.983 19.000 -0.016 0.000 0.927 274 A HN 0.192 nan 8.150 nan 0.000 0.497 275 G N -1.838 106.956 108.800 -0.010 0.000 2.175 275 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.244 275 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.244 275 G C 0.784 175.680 174.900 -0.008 0.000 0.982 275 G CA 0.303 45.400 45.100 -0.006 0.000 0.641 275 G HN 1.308 nan 8.290 nan 0.000 0.527 276 G N -0.558 108.234 108.800 -0.013 0.000 2.510 276 G HA2 0.923 4.883 3.960 -0.000 0.000 0.280 276 G HA3 0.923 4.883 3.960 -0.000 0.000 0.280 276 G C 0.035 174.921 174.900 -0.023 0.000 1.386 276 G CA 0.496 45.586 45.100 -0.017 0.000 1.047 276 G HN 1.730 nan 8.290 nan 0.000 0.527 277 A N -1.669 121.133 122.820 -0.030 0.000 2.610 277 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 277 A C -1.731 175.825 177.584 -0.047 0.000 1.086 277 A CA -0.522 51.492 52.037 -0.040 0.000 0.677 277 A CB 1.369 20.346 19.000 -0.037 0.000 1.278 277 A HN 0.558 nan 8.150 nan 0.000 0.414 278 I N 0.552 121.087 120.570 -0.059 0.000 2.389 278 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 278 I C -0.510 175.565 176.117 -0.071 0.000 0.999 278 I CA -0.118 61.143 61.300 -0.065 0.000 1.129 278 I CB 1.432 39.388 38.000 -0.072 0.000 1.288 278 I HN 0.559 nan 8.210 nan 0.000 0.444 279 c N 6.791 125.361 118.600 -0.050 0.000 2.325 279 c HA 0.436 5.005 4.570 -0.000 0.000 0.347 279 c C 0.565 174.637 174.090 -0.031 0.000 1.263 279 c CA -0.896 55.414 56.329 -0.030 0.000 1.806 279 c CB -0.597 41.925 42.510 0.020 0.000 2.405 279 c HN 0.426 nan 8.230 nan 0.000 0.537 280 I N 4.516 125.046 120.570 -0.068 0.000 2.662 280 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 280 I C 0.615 176.770 176.117 0.063 0.000 1.161 280 I CA 0.637 61.873 61.300 -0.106 0.000 1.415 280 I CB -0.800 36.987 38.000 -0.354 0.000 1.385 280 I HN 0.677 nan 8.210 nan 0.000 0.552 281 N N 4.104 122.830 118.700 0.043 0.000 2.493 281 N HA 0.144 4.884 4.740 -0.000 0.000 0.275 281 N C 0.796 176.430 175.510 0.207 0.000 1.186 281 N CA -0.112 53.002 53.050 0.107 0.000 0.978 281 N CB 1.287 39.809 38.487 0.059 0.000 1.184 281 N HN 0.572 nan 8.380 nan 0.000 0.487 282 S N 0.396 116.171 115.700 0.124 0.000 2.540 282 S HA 0.217 4.687 4.470 -0.000 0.000 0.218 282 S C 0.933 175.525 174.600 -0.013 0.000 0.977 282 S CA -0.412 57.871 58.200 0.138 0.000 0.918 282 S CB -0.623 62.564 63.200 -0.023 0.000 0.806 282 S HN 0.555 nan 8.310 nan 0.000 0.496 283 I N -4.216 116.294 120.570 -0.100 0.000 3.237 283 I HA 0.646 4.816 4.170 -0.000 0.000 0.308 283 I C -0.473 175.493 176.117 -0.253 0.000 1.093 283 I CA -1.734 59.394 61.300 -0.286 0.000 1.001 283 I CB 0.363 38.053 38.000 -0.518 0.000 1.245 283 I HN 0.037 nan 8.210 nan 0.000 0.485 284 Y N 0.443 120.616 120.300 -0.212 0.000 3.689 284 Y HA -0.155 4.394 4.550 -0.000 0.000 0.221 284 Y C 0.449 176.243 175.900 -0.177 0.000 1.247 284 Y CA 0.370 58.320 58.100 -0.249 0.000 1.671 284 Y CB -1.980 36.291 38.460 -0.315 0.000 1.521 284 Y HN 0.463 nan 8.280 nan 0.000 0.632 285 L N -1.877 119.154 121.223 -0.320 0.000 2.920 285 L HA 0.304 4.644 4.340 -0.000 0.000 0.257 285 L C 0.918 177.333 176.870 -0.759 0.000 1.150 285 L CA 0.863 55.495 54.840 -0.346 0.000 0.959 285 L CB 1.318 43.275 42.059 -0.170 0.000 1.321 285 L HN 0.333 nan 8.230 nan 0.000 0.555 286 T N -1.715 112.156 114.554 -1.138 0.000 2.749 286 T HA 0.118 4.468 4.350 -0.000 0.000 0.310 286 T C -1.892 172.393 174.700 -0.692 0.000 1.496 286 T CA -0.583 60.971 62.100 -0.911 0.000 1.006 286 T CB 1.928 70.590 68.868 -0.344 0.000 1.457 286 T HN -0.103 nan 8.240 nan 0.000 0.497 287 D N 1.570 121.848 120.400 -0.204 0.000 2.358 287 D HA 0.157 4.797 4.640 -0.000 0.000 0.258 287 D C 1.363 177.649 176.300 -0.022 0.000 1.223 287 D CA 0.253 54.278 54.000 0.041 0.000 0.886 287 D CB 1.326 42.202 40.800 0.126 0.000 1.120 287 D HN 0.655 nan 8.370 nan 0.000 0.482 288 T N -0.109 114.437 114.554 -0.013 0.000 3.144 288 T HA 0.039 4.389 4.350 -0.000 0.000 0.249 288 T C 0.769 175.476 174.700 0.011 0.000 1.089 288 T CA -0.385 61.700 62.100 -0.025 0.000 0.989 288 T CB -0.276 68.558 68.868 -0.056 0.000 0.992 288 T HN 0.220 nan 8.240 nan 0.000 0.540 289 T N 5.865 120.440 114.554 0.036 0.000 2.800 289 T HA 0.172 4.522 4.350 -0.000 0.000 0.283 289 T C -1.978 172.738 174.700 0.027 0.000 0.999 289 T CA -0.537 61.586 62.100 0.037 0.000 1.176 289 T CB 0.346 69.241 68.868 0.046 0.000 0.973 289 T HN 0.418 nan 8.240 nan 0.000 0.519 290 P HA 0.214 nan 4.420 nan 0.000 0.278 290 P C -0.063 177.247 177.300 0.018 0.000 1.238 290 P CA -0.645 62.468 63.100 0.021 0.000 0.794 290 P CB 0.704 32.413 31.700 0.015 0.000 0.955 291 S N 2.188 117.902 115.700 0.023 0.000 2.589 291 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 291 S C -1.487 173.108 174.600 -0.008 0.000 1.342 291 S CA -0.712 57.499 58.200 0.020 0.000 1.005 291 S CB -0.599 62.628 63.200 0.045 0.000 0.909 291 S HN 0.287 nan 8.310 nan 0.000 0.555 292 P HA -0.127 nan 4.420 nan 0.000 0.216 292 P C 0.099 177.354 177.300 -0.074 0.000 1.154 292 P CA 1.448 64.531 63.100 -0.029 0.000 0.865 292 P CB -0.084 31.605 31.700 -0.017 0.000 0.789 305 P HA 0.328 nan 4.420 nan 0.000 0.276 305 P C -1.054 176.109 177.300 -0.228 0.000 1.261 305 P CA -0.222 62.607 63.100 -0.452 0.000 0.800 305 P CB 0.695 32.084 31.700 -0.519 0.000 1.066 306 D N 1.876 122.202 120.400 -0.124 0.000 2.342 306 D HA 0.014 4.654 4.640 -0.000 0.000 0.260 306 D C 1.332 177.608 176.300 -0.041 0.000 1.278 306 D CA -0.166 53.798 54.000 -0.060 0.000 0.910 306 D CB 0.550 41.337 40.800 -0.022 0.000 1.079 306 D HN 0.084 nan 8.370 nan 0.000 0.496 307 M N 3.157 122.735 119.600 -0.036 0.000 2.435 307 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 307 M C 1.344 177.661 176.300 0.029 0.000 1.065 307 M CA 1.050 56.349 55.300 -0.002 0.000 1.076 307 M CB -0.464 32.135 32.600 -0.002 0.000 1.403 307 M HN 0.256 nan 8.290 nan 0.000 0.454 308 K N -1.379 119.039 120.400 0.030 0.000 2.393 308 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 308 K C 1.695 178.323 176.600 0.047 0.000 1.026 308 K CA 0.638 56.954 56.287 0.048 0.000 1.064 308 K CB 0.108 32.640 32.500 0.053 0.000 0.833 308 K HN 0.289 nan 8.250 nan 0.000 0.521 309 T N -1.156 113.418 114.554 0.034 0.000 3.046 309 T HA 0.304 4.654 4.350 -0.000 0.000 0.270 309 T C 0.029 174.746 174.700 0.029 0.000 0.920 309 T CA -0.033 62.087 62.100 0.032 0.000 0.874 309 T CB 0.219 69.102 68.868 0.026 0.000 1.214 309 T HN 0.099 nan 8.240 nan 0.000 0.536 310 A N 2.103 124.935 122.820 0.020 0.000 2.386 310 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 310 A C 0.805 178.415 177.584 0.045 0.000 1.082 310 A CA 0.094 52.142 52.037 0.019 0.000 0.789 310 A CB 0.012 19.003 19.000 -0.014 0.000 1.025 310 A HN 0.587 nan 8.150 nan 0.000 0.490 311 T N 0.138 114.722 114.554 0.051 0.000 2.918 311 T HA 0.331 4.681 4.350 -0.000 0.000 0.302 311 T C -1.861 172.883 174.700 0.073 0.000 1.045 311 T CA -1.121 61.015 62.100 0.059 0.000 1.114 311 T CB 0.710 69.611 68.868 0.056 0.000 0.965 311 T HN 0.350 nan 8.240 nan 0.000 0.540 312 P HA -0.116 nan 4.420 nan 0.000 0.217 312 P C 1.147 178.495 177.300 0.080 0.000 1.148 312 P CA 1.103 64.253 63.100 0.083 0.000 0.834 312 P CB 0.104 31.848 31.700 0.073 0.000 0.783 313 E N -0.592 119.650 120.200 0.070 0.000 2.046 313 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 313 E C 2.172 178.832 176.600 0.100 0.000 0.982 313 E CA 1.349 57.789 56.400 0.068 0.000 0.800 313 E CB -1.236 28.497 29.700 0.054 0.000 0.756 313 E HN 0.113 nan 8.360 nan 0.000 0.449 314 A N 0.676 123.564 122.820 0.113 0.000 1.908 314 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 314 A C 2.475 180.193 177.584 0.223 0.000 1.181 314 A CA 1.648 53.786 52.037 0.168 0.000 0.627 314 A CB -0.867 18.208 19.000 0.125 0.000 0.818 314 A HN 0.151 nan 8.150 nan 0.000 0.445 315 V N 0.328 120.336 119.914 0.156 0.000 2.343 315 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 315 V C 2.541 178.772 176.094 0.227 0.000 1.051 315 V CA 2.396 64.810 62.300 0.190 0.000 1.036 315 V CB -0.707 31.214 31.823 0.163 0.000 0.654 315 V HN 0.717 nan 8.190 nan 0.000 0.451 316 K N 0.395 120.882 120.400 0.145 0.000 2.057 316 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 316 K C 2.212 178.873 176.600 0.103 0.000 1.049 316 K CA 1.527 57.862 56.287 0.080 0.000 0.931 316 K CB -0.356 32.162 32.500 0.031 0.000 0.714 316 K HN 0.406 nan 8.250 nan 0.000 0.440 317 A N 0.687 123.596 122.820 0.148 0.000 1.859 317 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 317 A C 2.010 179.683 177.584 0.148 0.000 1.198 317 A CA 1.723 53.836 52.037 0.127 0.000 0.629 317 A CB -1.136 17.954 19.000 0.150 0.000 0.830 317 A HN 0.457 nan 8.150 nan 0.000 0.446 318 Y N -0.197 120.172 120.300 0.115 0.000 2.181 318 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 318 Y C 2.979 179.017 175.900 0.230 0.000 1.146 318 Y CA 0.878 59.077 58.100 0.165 0.000 1.164 318 Y CB -0.755 37.819 38.460 0.190 0.000 0.982 318 Y HN 0.339 nan 8.280 nan 0.000 0.515 319 A N 0.105 123.157 122.820 0.388 0.000 1.908 319 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 319 A C 1.992 179.618 177.584 0.070 0.000 1.181 319 A CA 2.148 54.260 52.037 0.125 0.000 0.627 319 A CB -0.721 18.167 19.000 -0.186 0.000 0.818 319 A HN 0.410 nan 8.150 nan 0.000 0.445 320 D N -0.250 120.180 120.400 0.050 0.000 2.097 320 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 320 D C 1.960 178.283 176.300 0.038 0.000 0.984 320 D CA 1.449 55.458 54.000 0.014 0.000 0.826 320 D CB -0.294 40.496 40.800 -0.016 0.000 0.973 320 D HN 0.508 nan 8.370 nan 0.000 0.460 321 K N 0.551 120.973 120.400 0.037 0.000 2.026 321 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 321 K C 2.237 178.879 176.600 0.069 0.000 1.048 321 K CA 0.838 57.136 56.287 0.019 0.000 0.929 321 K CB -0.046 32.422 32.500 -0.053 0.000 0.713 321 K HN -0.106 nan 8.250 nan 0.000 0.439 322 R N 1.323 121.903 120.500 0.133 0.000 2.083 322 R HA -0.138 4.201 4.340 -0.000 0.000 0.237 322 R C 2.099 178.487 176.300 0.148 0.000 1.137 322 R CA 1.807 58.017 56.100 0.185 0.000 0.951 322 R CB -0.719 29.789 30.300 0.348 0.000 0.851 322 R HN 0.242 nan 8.270 nan 0.000 0.434 323 A N 0.239 123.131 122.820 0.120 0.000 1.883 323 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 323 A C 2.411 180.040 177.584 0.074 0.000 1.186 323 A CA 2.060 54.150 52.037 0.090 0.000 0.624 323 A CB -1.239 17.805 19.000 0.074 0.000 0.822 323 A HN 0.526 nan 8.150 nan 0.000 0.444 324 A N -0.065 122.793 122.820 0.063 0.000 1.883 324 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 324 A C 2.142 179.768 177.584 0.069 0.000 1.186 324 A CA 1.633 53.700 52.037 0.051 0.000 0.624 324 A CB -0.663 18.361 19.000 0.040 0.000 0.822 324 A HN 0.528 nan 8.150 nan 0.000 0.444 325 I N -0.102 120.526 120.570 0.097 0.000 2.179 325 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 325 I C 1.710 177.913 176.117 0.144 0.000 1.088 325 I CA 1.539 62.926 61.300 0.145 0.000 1.357 325 I CB -0.561 37.514 38.000 0.124 0.000 1.051 325 I HN 0.266 nan 8.210 nan 0.000 0.409 326 D N 0.784 121.252 120.400 0.112 0.000 2.218 326 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 326 D C 2.058 178.397 176.300 0.065 0.000 0.976 326 D CA 1.130 55.188 54.000 0.098 0.000 0.853 326 D CB -0.077 40.783 40.800 0.100 0.000 0.939 326 D HN 0.370 nan 8.370 nan 0.000 0.481 327 K N 0.500 120.927 120.400 0.044 0.000 2.098 327 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 327 K C 2.009 178.579 176.600 -0.050 0.000 1.051 327 K CA 0.741 57.033 56.287 0.008 0.000 0.957 327 K CB 0.161 32.667 32.500 0.010 0.000 0.738 327 K HN -0.040 nan 8.250 nan 0.000 0.447 328 A N 0.585 123.354 122.820 -0.085 0.000 1.898 328 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 328 A C 0.146 177.361 177.584 -0.615 0.000 1.181 328 A CA 1.199 53.040 52.037 -0.326 0.000 0.620 328 A CB -0.353 18.473 19.000 -0.290 0.000 0.819 328 A HN 0.480 nan 8.150 nan 0.000 0.442 329 H N -1.121 117.965 119.070 0.026 0.000 2.488 329 H HA 0.399 4.955 4.556 -0.000 0.000 0.237 329 H C -2.884 172.461 175.328 0.029 0.000 1.395 329 H CA -2.048 54.015 56.048 0.025 0.000 1.491 329 H CB -0.109 29.667 29.762 0.023 0.000 1.567 329 H HN 0.186 nan 8.280 nan 0.000 0.508 330 P HA 0.006 nan 4.420 nan 0.000 0.264 330 P C -0.026 177.318 177.300 0.074 0.000 1.179 330 P CA 0.152 63.293 63.100 0.069 0.000 0.763 330 P CB 0.737 32.464 31.700 0.044 0.000 0.806 331 A N 2.805 125.663 122.820 0.063 0.000 2.322 331 A HA 0.561 4.881 4.320 -0.000 0.000 0.269 331 A C 0.233 177.836 177.584 0.031 0.000 1.094 331 A CA -0.214 51.851 52.037 0.048 0.000 0.807 331 A CB 0.152 19.177 19.000 0.042 0.000 1.047 331 A HN 0.550 nan 8.150 nan 0.000 0.487 332 A N 1.605 124.435 122.820 0.017 0.000 2.376 332 A HA 0.499 4.819 4.320 -0.000 0.000 0.298 332 A C 0.795 178.365 177.584 -0.024 0.000 1.271 332 A CA -0.395 51.642 52.037 0.001 0.000 0.926 332 A CB -0.268 18.730 19.000 -0.003 0.000 1.141 332 A HN 0.835 nan 8.150 nan 0.000 0.539 333 R N 2.362 122.853 120.500 -0.016 0.000 2.521 333 R HA 0.380 4.720 4.340 -0.000 0.000 0.289 333 R C 0.932 177.214 176.300 -0.030 0.000 0.936 333 R CA 0.343 56.424 56.100 -0.031 0.000 1.089 333 R CB 0.641 30.946 30.300 0.007 0.000 1.348 333 R HN 1.247 nan 8.270 nan 0.000 0.536 334 G N 2.230 111.019 108.800 -0.019 0.000 2.725 334 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.220 334 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.220 334 G C -1.114 173.807 174.900 0.035 0.000 1.357 334 G CA -0.092 45.000 45.100 -0.013 0.000 0.866 334 G HN 0.354 nan 8.290 nan 0.000 0.548 335 D N -2.677 117.750 120.400 0.045 0.000 2.732 335 D HA 0.621 5.260 4.640 -0.000 0.000 0.292 335 D C 0.962 177.332 176.300 0.117 0.000 1.135 335 D CA -0.344 53.720 54.000 0.106 0.000 1.071 335 D CB 0.062 40.925 40.800 0.106 0.000 1.457 335 D HN 0.596 nan 8.370 nan 0.000 0.547 336 F N 0.766 120.726 119.950 0.017 0.000 2.161 336 F HA -0.142 4.384 4.527 -0.000 0.000 0.300 336 F C 1.473 177.253 175.800 -0.033 0.000 1.089 336 F CA 1.766 59.732 58.000 -0.056 0.000 1.282 336 F CB -0.224 38.765 39.000 -0.018 0.000 1.010 336 F HN 0.211 nan 8.300 nan 0.000 0.485 337 D N 0.238 120.602 120.400 -0.061 0.000 2.149 337 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 337 D C 2.298 178.479 176.300 -0.199 0.000 0.990 337 D CA 1.265 55.172 54.000 -0.154 0.000 0.839 337 D CB -0.543 40.243 40.800 -0.023 0.000 0.948 337 D HN 0.328 nan 8.370 nan 0.000 0.460 338 L N 0.067 121.213 121.223 -0.129 0.000 2.093 338 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 338 L C 2.167 178.927 176.870 -0.183 0.000 1.085 338 L CA 1.453 56.219 54.840 -0.122 0.000 0.755 338 L CB -0.900 41.114 42.059 -0.075 0.000 0.904 338 L HN -0.001 nan 8.230 nan 0.000 0.435 339 Y N -0.726 119.351 120.300 -0.371 0.000 2.145 339 Y HA -0.261 4.288 4.550 -0.000 0.000 0.286 339 Y C 2.348 177.964 175.900 -0.474 0.000 1.145 339 Y CA 1.995 59.825 58.100 -0.451 0.000 1.148 339 Y CB -0.118 37.924 38.460 -0.697 0.000 0.981 339 Y HN 0.157 nan 8.280 nan 0.000 0.507 340 M N 0.257 119.503 119.600 -0.590 0.000 2.319 340 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 340 M C 2.140 178.240 176.300 -0.333 0.000 1.068 340 M CA 1.366 56.358 55.300 -0.513 0.000 1.118 340 M CB -1.037 31.259 32.600 -0.506 0.000 1.395 340 M HN 0.257 nan 8.290 nan 0.000 0.435 341 K N -0.289 119.952 120.400 -0.265 0.000 2.057 341 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 341 K C 2.335 178.841 176.600 -0.156 0.000 1.049 341 K CA 1.713 57.904 56.287 -0.159 0.000 0.931 341 K CB 0.012 32.439 32.500 -0.122 0.000 0.714 341 K HN 0.197 nan 8.250 nan 0.000 0.440 342 S N 0.687 116.242 115.700 -0.240 0.000 2.348 342 S HA -0.193 4.277 4.470 -0.000 0.000 0.221 342 S C 2.029 176.483 174.600 -0.244 0.000 1.033 342 S CA 1.545 59.605 58.200 -0.232 0.000 1.010 342 S CB -0.238 62.780 63.200 -0.302 0.000 0.891 342 S HN 0.438 nan 8.310 nan 0.000 0.442 343 M N 0.686 120.041 119.600 -0.408 0.000 2.108 343 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 343 M C 1.907 178.069 176.300 -0.230 0.000 1.066 343 M CA 1.619 56.695 55.300 -0.373 0.000 1.107 343 M CB -0.297 32.004 32.600 -0.498 0.000 1.356 343 M HN 0.392 nan 8.290 nan 0.000 0.406 344 L N -1.099 120.019 121.223 -0.175 0.000 2.083 344 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 344 L C 2.850 179.696 176.870 -0.040 0.000 1.083 344 L CA 1.377 56.172 54.840 -0.075 0.000 0.752 344 L CB -1.267 40.772 42.059 -0.033 0.000 0.899 344 L HN 0.515 nan 8.230 nan 0.000 0.433 345 H N -0.012 118.994 119.070 -0.106 0.000 2.357 345 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 345 H C 2.169 177.448 175.328 -0.082 0.000 1.082 345 H CA 1.823 57.823 56.048 -0.079 0.000 1.342 345 H CB 0.266 29.979 29.762 -0.081 0.000 1.389 345 H HN 0.110 nan 8.280 nan 0.000 0.511 346 V N 1.420 121.334 119.914 0.001 0.000 2.427 346 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 346 V C 3.037 179.060 176.094 -0.120 0.000 1.051 346 V CA 1.264 63.535 62.300 -0.049 0.000 1.048 346 V CB -0.601 31.181 31.823 -0.069 0.000 0.666 346 V HN 0.308 nan 8.190 nan 0.000 0.456 347 L N -0.105 121.039 121.223 -0.131 0.000 2.083 347 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 347 L C 2.608 179.436 176.870 -0.071 0.000 1.083 347 L CA 1.899 56.669 54.840 -0.116 0.000 0.752 347 L CB -0.527 41.446 42.059 -0.143 0.000 0.899 347 L HN 0.327 nan 8.230 nan 0.000 0.433 348 K N -0.192 120.141 120.400 -0.112 0.000 2.097 348 K HA -0.143 4.176 4.320 -0.000 0.000 0.205 348 K C 1.873 178.381 176.600 -0.154 0.000 1.050 348 K CA 1.385 57.595 56.287 -0.128 0.000 0.938 348 K CB 0.157 32.535 32.500 -0.203 0.000 0.718 348 K HN 0.120 nan 8.250 nan 0.000 0.442 349 V N 0.444 120.230 119.914 -0.214 0.000 2.379 349 V HA -0.039 4.081 4.120 -0.000 0.000 0.243 349 V C 2.193 178.233 176.094 -0.089 0.000 1.035 349 V CA 1.742 63.948 62.300 -0.156 0.000 1.035 349 V CB -0.024 31.699 31.823 -0.167 0.000 0.673 349 V HN 0.431 nan 8.190 nan 0.000 0.457 350 A N -0.923 121.848 122.820 -0.082 0.000 2.147 350 A HA 0.525 4.845 4.320 -0.000 0.000 0.211 350 A C 1.324 178.878 177.584 -0.049 0.000 1.160 350 A CA 0.955 52.956 52.037 -0.059 0.000 0.781 350 A CB -0.370 18.593 19.000 -0.061 0.000 0.842 350 A HN 1.186 nan 8.150 nan 0.000 0.475 351 G N -0.665 108.106 108.800 -0.048 0.000 2.730 351 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 351 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 351 G C -1.432 173.446 174.900 -0.037 0.000 1.343 351 G CA -0.234 44.853 45.100 -0.022 0.000 0.826 351 G HN 0.131 nan 8.290 nan 0.000 0.582 352 P HA -0.037 nan 4.420 nan 0.000 0.228 352 P C 1.055 178.324 177.300 -0.052 0.000 1.151 352 P CA 1.237 64.303 63.100 -0.056 0.000 0.770 352 P CB 0.077 31.790 31.700 0.023 0.000 0.786 353 K N -0.789 119.596 120.400 -0.026 0.000 2.367 353 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 353 K C 1.661 178.244 176.600 -0.028 0.000 1.027 353 K CA 0.506 56.782 56.287 -0.017 0.000 1.075 353 K CB 0.202 32.702 32.500 -0.000 0.000 0.845 353 K HN 0.105 nan 8.250 nan 0.000 0.529 354 G N 1.166 109.939 108.800 -0.045 0.000 3.899 354 G HA2 0.263 4.223 3.960 -0.000 0.000 0.293 354 G HA3 0.263 4.223 3.960 -0.000 0.000 0.293 354 G C -0.393 174.465 174.900 -0.070 0.000 1.054 354 G CA -0.110 44.961 45.100 -0.048 0.000 0.846 354 G HN -0.069 nan 8.290 nan 0.000 0.525 355 V N 0.248 120.108 119.914 -0.091 0.000 2.789 355 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 355 V C 0.063 176.083 176.094 -0.123 0.000 1.073 355 V CA -0.809 61.417 62.300 -0.124 0.000 0.921 355 V CB 1.449 33.165 31.823 -0.178 0.000 1.009 355 V HN 0.509 nan 8.190 nan 0.000 0.426 356 c N 1.847 120.376 118.600 -0.119 0.000 3.275 356 c HA 0.899 5.469 4.570 -0.000 0.000 0.373 356 c C -0.685 173.342 174.090 -0.106 0.000 1.934 356 c CA -0.856 55.415 56.329 -0.096 0.000 1.228 356 c CB 1.405 43.904 42.510 -0.019 0.000 2.317 356 c HN 0.561 nan 8.230 nan 0.000 0.437 357 V N 1.023 120.916 119.914 -0.035 0.000 2.444 357 V HA 0.782 4.902 4.120 -0.000 0.000 0.294 357 V C 0.388 176.573 176.094 0.152 0.000 1.022 357 V CA 0.438 62.758 62.300 0.032 0.000 0.850 357 V CB 1.144 32.935 31.823 -0.054 0.000 0.992 357 V HN 1.431 nan 8.190 nan 0.000 0.426 358 G N 2.601 111.486 108.800 0.141 0.000 3.582 358 G HA2 0.502 4.462 3.960 -0.000 0.000 0.302 358 G HA3 0.502 4.462 3.960 -0.000 0.000 0.302 358 G C 0.483 175.414 174.900 0.051 0.000 1.418 358 G CA 0.396 45.572 45.100 0.128 0.000 0.718 358 G HN 0.942 nan 8.290 nan 0.000 0.479 359 A N 1.056 123.802 122.820 -0.123 0.000 2.168 359 A HA 0.308 4.628 4.320 -0.000 0.000 0.215 359 A C 1.388 178.646 177.584 -0.543 0.000 1.152 359 A CA 1.180 52.950 52.037 -0.445 0.000 0.716 359 A CB -0.098 18.226 19.000 -1.126 0.000 0.794 359 A HN 0.804 nan 8.150 nan 0.000 0.465 360 D N -3.097 117.105 120.400 -0.331 0.000 2.914 360 D HA -0.123 4.517 4.640 -0.000 0.000 0.226 360 D C -0.706 175.509 176.300 -0.141 0.000 1.112 360 D CA 0.487 54.399 54.000 -0.146 0.000 0.778 360 D CB -2.003 38.756 40.800 -0.068 0.000 1.095 360 D HN 0.622 nan 8.370 nan 0.000 0.436 361 W N 0.770 122.067 121.300 -0.005 0.000 2.264 361 W HA 0.186 4.846 4.660 -0.001 0.000 0.331 361 W C 1.550 178.025 176.519 -0.073 0.000 1.364 361 W CA -0.023 57.293 57.345 -0.048 0.000 1.253 361 W CB 0.407 29.831 29.460 -0.060 0.000 1.215 361 W HN 0.063 nan 8.180 nan 0.000 0.561 362 D N 1.215 121.752 120.400 0.228 0.000 3.046 362 D HA -0.168 4.472 4.640 -0.000 0.000 0.210 362 D C 1.039 177.311 176.300 -0.046 0.000 1.124 362 D CA 1.724 55.763 54.000 0.065 0.000 0.986 362 D CB -1.440 39.308 40.800 -0.086 0.000 1.118 362 D HN 0.716 nan 8.370 nan 0.000 0.416 363 G N -0.996 107.795 108.800 -0.014 0.000 3.596 363 G HA2 0.464 4.424 3.960 -0.000 0.000 0.274 363 G HA3 0.464 4.424 3.960 -0.000 0.000 0.274 363 G C 1.100 175.984 174.900 -0.027 0.000 1.007 363 G CA 0.701 45.767 45.100 -0.056 0.000 0.825 363 G HN 0.788 nan 8.290 nan 0.000 0.508 364 G N -1.070 107.727 108.800 -0.005 0.000 2.192 364 G HA2 0.061 4.021 3.960 -0.000 0.000 0.193 364 G HA3 0.061 4.021 3.960 -0.000 0.000 0.193 364 G C 0.745 175.619 174.900 -0.044 0.000 0.999 364 G CA 0.067 45.153 45.100 -0.022 0.000 0.659 364 G HN 0.954 nan 8.290 nan 0.000 0.503 365 G N -0.524 108.246 108.800 -0.050 0.000 2.616 365 G HA2 0.778 4.738 3.960 -0.000 0.000 0.268 365 G HA3 0.778 4.738 3.960 -0.000 0.000 0.268 365 G C 0.644 175.526 174.900 -0.031 0.000 1.213 365 G CA 0.641 45.656 45.100 -0.142 0.000 0.926 365 G HN 1.923 nan 8.290 nan 0.000 0.523 366 G N -1.352 107.414 108.800 -0.057 0.000 2.627 366 G HA2 0.405 4.365 3.960 -0.000 0.000 0.680 366 G HA3 0.405 4.365 3.960 -0.000 0.000 0.680 366 G C -0.732 174.260 174.900 0.153 0.000 1.341 366 G CA -0.269 44.919 45.100 0.147 0.000 0.835 366 G HN 0.822 nan 8.290 nan 0.000 0.643 367 M N 0.609 120.360 119.600 0.252 0.000 2.843 367 M HA 0.443 4.923 4.480 -0.000 0.000 0.273 367 M C -1.091 175.339 176.300 0.216 0.000 1.286 367 M CA -1.159 54.262 55.300 0.203 0.000 0.807 367 M CB 1.536 34.263 32.600 0.211 0.000 1.684 367 M HN 0.411 nan 8.290 nan 0.000 0.458 368 D N 1.366 121.862 120.400 0.160 0.000 2.417 368 D HA 0.295 4.934 4.640 -0.000 0.000 0.250 368 D C 1.101 177.518 176.300 0.194 0.000 1.166 368 D CA 1.562 55.648 54.000 0.143 0.000 0.881 368 D CB 0.813 41.674 40.800 0.102 0.000 1.164 368 D HN 0.917 nan 8.370 nan 0.000 0.467 369 G N 2.004 110.905 108.800 0.168 0.000 2.162 369 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.260 369 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.260 369 G C 0.219 175.281 174.900 0.271 0.000 0.976 369 G CA -0.057 45.141 45.100 0.163 0.000 0.655 369 G HN 0.469 nan 8.290 nan 0.000 0.533 370 F N 0.741 120.755 119.950 0.106 0.000 2.599 370 F HA 0.417 4.944 4.527 -0.000 0.000 0.367 370 F C 0.962 176.906 175.800 0.240 0.000 1.517 370 F CA -0.800 57.303 58.000 0.173 0.000 1.090 370 F CB 0.292 39.436 39.000 0.239 0.000 1.758 370 F HN -0.014 nan 8.300 nan 0.000 0.550 371 E N 0.616 120.880 120.200 0.106 0.000 2.107 371 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 371 E C 0.337 176.909 176.600 -0.047 0.000 0.982 371 E CA 1.336 57.772 56.400 0.060 0.000 0.809 371 E CB 0.165 29.872 29.700 0.011 0.000 0.756 371 E HN 0.692 nan 8.360 nan 0.000 0.459 372 D N -1.988 118.184 120.400 -0.380 0.000 2.946 372 D HA 0.039 4.678 4.640 -0.000 0.000 0.337 372 D C 1.003 176.546 176.300 -1.261 0.000 1.332 372 D CA -0.581 52.875 54.000 -0.905 0.000 0.935 372 D CB -0.230 40.277 40.800 -0.489 0.000 1.440 372 D HN -0.038 nan 8.370 nan 0.000 0.540 373 I N -1.965 117.846 120.570 -1.264 0.000 2.916 373 I HA -0.063 4.107 4.170 -0.000 0.000 0.267 373 I C 1.463 177.334 176.117 -0.409 0.000 1.263 373 I CA 1.451 62.236 61.300 -0.858 0.000 1.471 373 I CB -0.948 36.661 38.000 -0.652 0.000 1.089 373 I HN 0.476 nan 8.210 nan 0.000 0.468 374 T N -2.393 111.953 114.554 -0.345 0.000 2.962 374 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 374 T C 1.284 175.885 174.700 -0.165 0.000 1.088 374 T CA 1.078 63.061 62.100 -0.196 0.000 1.127 374 T CB -0.456 68.327 68.868 -0.142 0.000 0.883 374 T HN 0.398 nan 8.240 nan 0.000 0.493 375 D N 0.792 121.078 120.400 -0.191 0.000 2.340 375 D HA 0.217 4.857 4.640 -0.000 0.000 0.220 375 D C 1.898 178.219 176.300 0.036 0.000 1.039 375 D CA 0.034 53.982 54.000 -0.087 0.000 0.866 375 D CB 0.041 40.833 40.800 -0.014 0.000 0.913 375 D HN 0.406 nan 8.370 nan 0.000 0.523 376 L N 0.862 122.102 121.223 0.029 0.000 2.127 376 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 376 L C -0.501 176.366 176.870 -0.005 0.000 1.089 376 L CA 1.311 56.291 54.840 0.234 0.000 0.757 376 L CB -1.613 40.585 42.059 0.232 0.000 0.899 376 L HN -0.003 nan 8.230 nan 0.000 0.434 377 P HA -0.182 nan 4.420 nan 0.000 0.219 377 P C 1.204 178.475 177.300 -0.049 0.000 1.146 377 P CA 1.274 64.049 63.100 -0.541 0.000 0.808 377 P CB 0.000 31.491 31.700 -0.349 0.000 0.779 378 K N -0.804 119.575 120.400 -0.035 0.000 2.209 378 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 378 K C 1.951 178.734 176.600 0.305 0.000 1.048 378 K CA 1.040 57.292 56.287 -0.059 0.000 0.940 378 K CB -0.503 31.619 32.500 -0.630 0.000 0.729 378 K HN 0.211 nan 8.250 nan 0.000 0.451 379 I N 0.873 121.740 120.570 0.496 0.000 2.202 379 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 379 I C 2.054 178.428 176.117 0.428 0.000 1.091 379 I CA 1.296 62.946 61.300 0.583 0.000 1.368 379 I CB -0.498 37.844 38.000 0.570 0.000 1.058 379 I HN 0.160 nan 8.210 nan 0.000 0.410 380 T N 0.833 115.702 114.554 0.525 0.000 2.788 380 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 380 T C 2.052 176.954 174.700 0.338 0.000 1.044 380 T CA 1.361 63.756 62.100 0.491 0.000 1.139 380 T CB -0.295 68.984 68.868 0.686 0.000 0.867 380 T HN 0.467 nan 8.240 nan 0.000 0.454 381 A N 1.882 124.879 122.820 0.295 0.000 1.858 381 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 381 A C 2.282 180.000 177.584 0.223 0.000 1.190 381 A CA 1.888 54.064 52.037 0.231 0.000 0.617 381 A CB -0.554 18.552 19.000 0.177 0.000 0.827 381 A HN 0.312 nan 8.150 nan 0.000 0.443 382 R N 0.063 120.718 120.500 0.260 0.000 2.096 382 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 382 R C 1.873 178.287 176.300 0.189 0.000 1.127 382 R CA 1.499 57.734 56.100 0.224 0.000 0.968 382 R CB -0.848 29.603 30.300 0.253 0.000 0.861 382 R HN 0.541 nan 8.270 nan 0.000 0.440 383 L N 0.172 121.509 121.223 0.191 0.000 2.046 383 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 383 L C 2.335 179.367 176.870 0.270 0.000 1.077 383 L CA 1.338 56.301 54.840 0.205 0.000 0.747 383 L CB -0.458 41.646 42.059 0.075 0.000 0.896 383 L HN 0.125 nan 8.230 nan 0.000 0.432 384 K N 0.274 120.806 120.400 0.220 0.000 2.001 384 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 384 K C 2.162 178.851 176.600 0.148 0.000 1.048 384 K CA 1.483 57.887 56.287 0.195 0.000 0.932 384 K CB -0.519 32.101 32.500 0.200 0.000 0.715 384 K HN 0.243 nan 8.250 nan 0.000 0.437 385 A N 1.676 124.581 122.820 0.143 0.000 2.076 385 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 385 A C 1.689 179.323 177.584 0.083 0.000 1.160 385 A CA 1.445 53.546 52.037 0.107 0.000 0.653 385 A CB -0.174 18.894 19.000 0.114 0.000 0.801 385 A HN 0.227 nan 8.150 nan 0.000 0.455 386 E N -1.748 118.517 120.200 0.107 0.000 2.474 386 E HA 0.198 4.548 4.350 -0.000 0.000 0.194 386 E C 1.223 177.780 176.600 -0.072 0.000 1.041 386 E CA 0.709 57.145 56.400 0.059 0.000 0.874 386 E CB 0.131 29.933 29.700 0.169 0.000 0.914 386 E HN 0.794 nan 8.360 nan 0.000 0.498 387 G N 0.919 109.698 108.800 -0.035 0.000 2.159 387 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 387 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 387 G C -0.215 174.582 174.900 -0.171 0.000 0.986 387 G CA -0.288 44.744 45.100 -0.114 0.000 0.651 387 G HN 0.173 nan 8.290 nan 0.000 0.523 388 Y N 2.497 122.815 120.300 0.030 0.000 2.359 388 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 388 Y C 1.523 177.454 175.900 0.052 0.000 1.143 388 Y CA 0.167 58.282 58.100 0.025 0.000 1.318 388 Y CB 1.015 39.475 38.460 0.001 0.000 1.234 388 Y HN 0.392 nan 8.280 nan 0.000 0.522 389 S N 0.832 116.651 115.700 0.199 0.000 2.606 389 S HA 0.020 4.490 4.470 -0.000 0.000 0.257 389 S C 0.643 175.367 174.600 0.208 0.000 1.327 389 S CA -0.513 57.789 58.200 0.170 0.000 0.984 389 S CB 0.713 63.993 63.200 0.133 0.000 0.941 389 S HN 0.666 nan 8.310 nan 0.000 0.576 390 D N 0.958 121.508 120.400 0.250 0.000 2.144 390 D HA 0.009 4.648 4.640 -0.000 0.000 0.200 390 D C 2.231 178.723 176.300 0.320 0.000 0.978 390 D CA 1.523 55.766 54.000 0.404 0.000 0.833 390 D CB -0.927 40.139 40.800 0.442 0.000 0.961 390 D HN 0.663 nan 8.370 nan 0.000 0.470 391 A N 1.564 124.514 122.820 0.217 0.000 1.883 391 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 391 A C 1.833 179.489 177.584 0.120 0.000 1.186 391 A CA 1.862 53.999 52.037 0.166 0.000 0.624 391 A CB -0.453 18.622 19.000 0.125 0.000 0.822 391 A HN 0.037 nan 8.150 nan 0.000 0.444 392 D N -0.079 120.384 120.400 0.105 0.000 2.144 392 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 392 D C 1.874 178.145 176.300 -0.049 0.000 0.978 392 D CA 1.077 55.108 54.000 0.053 0.000 0.833 392 D CB -0.365 40.518 40.800 0.139 0.000 0.961 392 D HN 0.539 nan 8.370 nan 0.000 0.470 393 I N 0.677 121.197 120.570 -0.083 0.000 2.252 393 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 393 I C 2.390 178.354 176.117 -0.254 0.000 1.102 393 I CA 0.948 62.079 61.300 -0.283 0.000 1.385 393 I CB -0.111 37.559 38.000 -0.550 0.000 1.064 393 I HN -0.074 nan 8.210 nan 0.000 0.414 394 E N 1.568 121.708 120.200 -0.101 0.000 2.077 394 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 394 E C 2.114 178.801 176.600 0.146 0.000 0.989 394 E CA 1.644 58.139 56.400 0.159 0.000 0.800 394 E CB -0.116 29.776 29.700 0.321 0.000 0.746 394 E HN 0.408 nan 8.360 nan 0.000 0.452 395 A N 0.518 123.384 122.820 0.076 0.000 1.902 395 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 395 A C 2.338 179.937 177.584 0.025 0.000 1.181 395 A CA 1.559 53.630 52.037 0.057 0.000 0.623 395 A CB -0.696 18.320 19.000 0.027 0.000 0.818 395 A HN 0.365 nan 8.150 nan 0.000 0.443 396 I N -2.829 117.705 120.570 -0.059 0.000 2.315 396 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 396 I C 2.360 178.412 176.117 -0.108 0.000 1.117 396 I CA 1.168 62.374 61.300 -0.156 0.000 1.404 396 I CB -0.270 37.535 38.000 -0.326 0.000 1.071 396 I HN 0.535 nan 8.210 nan 0.000 0.419 397 W N 0.350 121.656 121.300 0.010 0.000 2.584 397 W HA -0.133 4.527 4.660 -0.001 0.000 0.264 397 W C 2.336 178.951 176.519 0.159 0.000 1.264 397 W CA 0.932 58.332 57.345 0.092 0.000 1.306 397 W CB 0.343 29.845 29.460 0.070 0.000 1.110 397 W HN 0.298 nan 8.180 nan 0.000 0.606 398 S N -4.370 111.550 115.700 0.367 0.000 2.323 398 S HA 0.066 4.536 4.470 -0.000 0.000 0.233 398 S C 1.594 176.322 174.600 0.213 0.000 0.898 398 S CA 0.279 58.674 58.200 0.326 0.000 1.321 398 S CB -0.996 62.428 63.200 0.373 0.000 0.921 398 S HN 0.101 nan 8.310 nan 0.000 0.398 399 G N 3.259 112.166 108.800 0.179 0.000 2.513 399 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 399 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 399 G C 1.355 176.310 174.900 0.092 0.000 1.160 399 G CA 1.603 46.779 45.100 0.126 0.000 0.767 399 G HN 0.543 nan 8.290 nan 0.000 0.571 400 N N 0.357 119.101 118.700 0.073 0.000 2.084 400 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 400 N C 2.370 177.907 175.510 0.045 0.000 1.030 400 N CA 1.326 54.402 53.050 0.043 0.000 0.849 400 N CB -0.694 37.801 38.487 0.013 0.000 1.012 400 N HN 0.223 nan 8.380 nan 0.000 0.423 401 V N 2.072 122.026 119.914 0.067 0.000 2.295 401 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 401 V C 2.425 178.555 176.094 0.060 0.000 1.049 401 V CA 1.208 63.541 62.300 0.055 0.000 1.024 401 V CB -0.557 31.332 31.823 0.111 0.000 0.648 401 V HN 0.236 nan 8.190 nan 0.000 0.447 402 L N -0.306 120.974 121.223 0.094 0.000 2.131 402 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 402 L C 2.699 179.609 176.870 0.068 0.000 1.092 402 L CA 1.695 56.585 54.840 0.083 0.000 0.759 402 L CB -0.627 41.493 42.059 0.101 0.000 0.903 402 L HN 0.311 nan 8.230 nan 0.000 0.435 403 R N 0.958 121.495 120.500 0.061 0.000 2.092 403 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 403 R C 2.255 178.581 176.300 0.043 0.000 1.119 403 R CA 1.338 57.469 56.100 0.051 0.000 0.970 403 R CB -0.160 30.167 30.300 0.045 0.000 0.864 403 R HN 0.291 nan 8.270 nan 0.000 0.440 404 I N 0.335 120.924 120.570 0.032 0.000 2.252 404 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 404 I C 2.230 178.367 176.117 0.034 0.000 1.102 404 I CA 0.856 62.168 61.300 0.021 0.000 1.385 404 I CB -0.133 37.864 38.000 -0.004 0.000 1.064 404 I HN 0.035 nan 8.210 nan 0.000 0.414 405 V N 0.907 120.844 119.914 0.038 0.000 2.295 405 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 405 V C 2.118 178.265 176.094 0.088 0.000 1.049 405 V CA 2.033 64.371 62.300 0.064 0.000 1.024 405 V CB -0.679 31.172 31.823 0.047 0.000 0.648 405 V HN 0.406 nan 8.190 nan 0.000 0.447 406 D N 0.508 120.956 120.400 0.081 0.000 2.104 406 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 406 D C 2.241 178.589 176.300 0.081 0.000 0.994 406 D CA 1.806 55.855 54.000 0.083 0.000 0.830 406 D CB -0.421 40.421 40.800 0.070 0.000 0.959 406 D HN 0.450 nan 8.370 nan 0.000 0.452 407 A N 1.102 123.964 122.820 0.071 0.000 1.902 407 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 407 A C 2.334 179.978 177.584 0.100 0.000 1.181 407 A CA 2.403 54.484 52.037 0.074 0.000 0.623 407 A CB -0.722 18.309 19.000 0.051 0.000 0.818 407 A HN 0.251 nan 8.150 nan 0.000 0.443 408 A N -0.691 122.185 122.820 0.093 0.000 1.877 408 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 408 A C 2.116 179.788 177.584 0.147 0.000 1.186 408 A CA 1.636 53.741 52.037 0.113 0.000 0.620 408 A CB -0.576 18.479 19.000 0.091 0.000 0.822 408 A HN 0.651 nan 8.150 nan 0.000 0.443 409 Q N -0.787 119.092 119.800 0.131 0.000 2.230 409 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 409 Q C 2.313 178.365 176.000 0.087 0.000 0.963 409 Q CA 0.907 56.785 55.803 0.124 0.000 0.866 409 Q CB -0.291 28.532 28.738 0.142 0.000 0.931 409 Q HN 0.688 nan 8.270 nan 0.000 0.452 410 A N 0.400 123.275 122.820 0.091 0.000 1.898 410 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 410 A C 1.885 179.499 177.584 0.049 0.000 1.181 410 A CA 1.137 53.212 52.037 0.065 0.000 0.620 410 A CB -0.754 18.290 19.000 0.073 0.000 0.819 410 A HN 0.483 nan 8.150 nan 0.000 0.442 411 Y N 0.853 121.157 120.300 0.007 0.000 2.145 411 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 411 Y C 2.617 178.507 175.900 -0.017 0.000 1.145 411 Y CA 1.248 59.343 58.100 -0.008 0.000 1.148 411 Y CB -0.658 37.793 38.460 -0.016 0.000 0.981 411 Y HN 0.304 nan 8.280 nan 0.000 0.507 412 A N 0.595 123.330 122.820 -0.142 0.000 1.892 412 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 412 A C 2.356 179.803 177.584 -0.228 0.000 1.188 412 A CA 2.183 54.096 52.037 -0.207 0.000 0.631 412 A CB -0.888 18.080 19.000 -0.053 0.000 0.822 412 A HN 0.543 nan 8.150 nan 0.000 0.447 413 K N 0.216 120.538 120.400 -0.131 0.000 2.097 413 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 413 K C 2.207 178.722 176.600 -0.142 0.000 1.049 413 K CA 1.685 57.914 56.287 -0.098 0.000 0.933 413 K CB -0.213 32.265 32.500 -0.037 0.000 0.717 413 K HN 0.621 nan 8.250 nan 0.000 0.442 414 S N 0.065 115.647 115.700 -0.198 0.000 2.469 414 S HA -0.068 4.402 4.470 -0.000 0.000 0.238 414 S C 0.948 175.408 174.600 -0.234 0.000 0.998 414 S CA 0.603 58.687 58.200 -0.193 0.000 0.957 414 S CB -0.736 62.355 63.200 -0.181 0.000 0.764 414 S HN 0.202 nan 8.310 nan 0.000 0.514 415 V N 0.000 119.723 119.914 -0.319 0.000 2.409 415 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 415 V CA 0.000 62.148 62.300 -0.253 0.000 1.235 415 V CB 0.000 31.618 31.823 -0.342 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556