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_D 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 63.208 63.200 0.014 0.000 0.593 38 K N 2.453 122.861 120.400 0.012 0.000 2.209 38 K HA -0.065 3.598 4.320 -1.095 0.000 0.204 38 K C 2.146 178.762 176.600 0.028 0.000 1.048 38 K CA 1.407 57.704 56.287 0.016 0.000 0.940 38 K CB -0.176 32.330 32.500 0.010 0.000 0.729 38 K HN 0.645 nan 8.250 nan 0.000 0.451 39 A N 1.797 124.636 122.820 0.032 0.000 1.898 39 A HA -0.174 3.489 4.320 -1.095 0.000 0.216 39 A C 1.596 179.220 177.584 0.066 0.000 1.181 39 A CA 1.594 53.658 52.037 0.044 0.000 0.620 39 A CB -0.224 18.802 19.000 0.044 0.000 0.819 39 A HN 0.152 nan 8.150 nan 0.000 0.442 40 D N 0.074 120.513 120.400 0.066 0.000 2.097 40 D HA -0.113 3.870 4.640 -1.095 0.000 0.197 40 D C 1.873 178.245 176.300 0.119 0.000 0.984 40 D CA 1.347 55.403 54.000 0.093 0.000 0.826 40 D CB -0.309 40.527 40.800 0.059 0.000 0.973 40 D HN 0.479 nan 8.370 nan 0.000 0.460 41 K N 0.861 121.310 120.400 0.082 0.000 2.103 41 K HA -0.067 3.596 4.320 -1.095 0.000 0.207 41 K C 2.141 178.805 176.600 0.105 0.000 1.048 41 K CA 1.081 57.429 56.287 0.101 0.000 0.930 41 K CB -0.051 32.480 32.500 0.051 0.000 0.716 41 K HN 0.022 nan 8.250 nan 0.000 0.444 42 A N 1.572 124.434 122.820 0.070 0.000 1.877 42 A HA -0.163 3.500 4.320 -1.095 0.000 0.216 42 A C 2.133 179.741 177.584 0.040 0.000 1.186 42 A CA 1.215 53.275 52.037 0.039 0.000 0.620 42 A CB -0.557 18.460 19.000 0.028 0.000 0.822 42 A HN 0.238 nan 8.150 nan 0.000 0.443 43 L N -0.833 120.447 121.223 0.095 0.000 1.976 43 L HA -0.165 3.518 4.340 -1.095 0.000 0.209 43 L C 2.362 179.339 176.870 0.178 0.000 1.071 43 L CA 2.987 57.903 54.840 0.127 0.000 0.746 43 L CB -1.072 41.121 42.059 0.223 0.000 0.890 43 L HN 0.602 nan 8.230 nan 0.000 0.432 44 H N -0.540 118.637 119.070 0.178 0.000 2.319 44 H HA -0.248 3.650 4.556 -1.096 0.000 0.297 44 H C 1.890 177.263 175.328 0.076 0.000 1.097 44 H CA 2.239 58.414 56.048 0.212 0.000 1.285 44 H CB -0.462 29.367 29.762 0.112 0.000 1.368 44 H HN 0.613 nan 8.280 nan 0.000 0.495 45 D N -0.364 120.027 120.400 -0.015 0.000 2.311 45 D HA -0.147 3.836 4.640 -1.095 0.000 0.212 45 D C 2.034 178.221 176.300 -0.189 0.000 0.972 45 D CA 1.022 54.950 54.000 -0.119 0.000 0.887 45 D CB -0.169 40.603 40.800 -0.047 0.000 0.915 45 D HN 0.434 nan 8.370 nan 0.000 0.497 46 K N -1.146 119.080 120.400 -0.290 0.000 2.366 46 K HA -0.017 3.645 4.320 -1.095 0.000 0.198 46 K C -0.368 175.908 176.600 -0.539 0.000 1.044 46 K CA 0.240 56.254 56.287 -0.456 0.000 0.973 46 K CB 0.076 32.191 32.500 -0.642 0.000 0.767 46 K HN 0.046 nan 8.250 nan 0.000 0.475 47 F N 0.725 120.608 119.950 -0.112 0.000 2.425 47 F HA 0.273 4.144 4.527 -1.093 0.000 0.331 47 F C -0.067 175.652 175.800 -0.136 0.000 1.085 47 F CA -1.466 56.482 58.000 -0.086 0.000 1.028 47 F CB 0.866 39.835 39.000 -0.053 0.000 1.177 47 F HN -0.227 nan 8.300 nan 0.000 0.487 48 L N 3.087 124.430 121.223 0.199 0.000 2.283 48 L HA 0.413 4.096 4.340 -1.095 0.000 0.287 48 L C 0.152 177.145 176.870 0.205 0.000 1.073 48 L CA 0.041 54.984 54.840 0.173 0.000 0.822 48 L CB -0.135 42.052 42.059 0.214 0.000 1.186 48 L HN 0.738 nan 8.230 nan 0.000 0.436 49 T N 3.569 118.164 114.554 0.068 0.000 2.895 49 T HA 0.786 4.479 4.350 -1.095 0.000 0.283 49 T C -0.583 174.292 174.700 0.293 0.000 1.014 49 T CA -0.791 61.342 62.100 0.055 0.000 1.037 49 T CB 1.620 70.111 68.868 -0.629 0.000 1.006 49 T HN 0.722 nan 8.240 nan 0.000 0.468 50 L N -1.018 120.522 121.223 0.529 0.000 2.556 50 L HA 0.777 4.460 4.340 -1.095 0.000 0.257 50 L C -1.694 175.512 176.870 0.560 0.000 0.955 50 L CA -0.801 54.344 54.840 0.508 0.000 0.850 50 L CB 2.149 44.634 42.059 0.711 0.000 1.398 50 L HN 0.751 nan 8.230 nan 0.000 0.412 51 D N 0.983 121.653 120.400 0.450 0.000 2.362 51 D HA 0.360 4.343 4.640 -1.095 0.000 0.247 51 D C 0.276 176.797 176.300 0.369 0.000 1.050 51 D CA 0.200 54.446 54.000 0.411 0.000 0.839 51 D CB 2.512 43.559 40.800 0.411 0.000 1.283 51 D HN 0.897 nan 8.370 nan 0.000 0.477 52 T N 0.498 115.226 114.554 0.291 0.000 3.169 52 T HA 0.034 3.727 4.350 -1.095 0.000 0.250 52 T C 0.551 175.381 174.700 0.215 0.000 1.111 52 T CA 0.261 62.487 62.100 0.211 0.000 1.010 52 T CB -0.286 68.581 68.868 -0.001 0.000 0.984 52 T HN 0.458 nan 8.240 nan 0.000 0.537 53 H N 0.266 119.371 119.070 0.059 0.000 2.803 53 H HA 0.416 4.338 4.556 -1.056 0.000 0.219 53 H C -1.103 174.171 175.328 -0.089 0.000 1.379 53 H CA -0.660 55.348 56.048 -0.067 0.000 1.415 53 H CB -0.399 29.191 29.762 -0.287 0.000 1.943 53 H HN 0.219 nan 8.280 nan 0.000 0.569 54 L N 2.179 123.263 121.223 -0.231 0.000 2.295 54 L HA 0.186 3.869 4.340 -1.095 0.000 0.288 54 L C 0.559 177.213 176.870 -0.360 0.000 1.079 54 L CA -0.187 54.489 54.840 -0.274 0.000 0.830 54 L CB 0.790 42.522 42.059 -0.545 0.000 1.200 54 L HN 0.527 nan 8.230 nan 0.000 0.438 55 D N 1.246 121.455 120.400 -0.320 0.000 2.352 55 D HA -0.054 3.929 4.640 -1.095 0.000 0.232 55 D C 1.667 177.725 176.300 -0.403 0.000 1.055 55 D CA 0.380 54.169 54.000 -0.353 0.000 0.891 55 D CB 0.379 41.003 40.800 -0.294 0.000 0.897 55 D HN 0.562 nan 8.370 nan 0.000 0.529 56 T N 1.020 115.364 114.554 -0.350 0.000 2.721 56 T HA -0.160 3.533 4.350 -1.095 0.000 0.268 56 T C -0.853 173.310 174.700 -0.894 0.000 1.038 56 T CA 0.854 62.690 62.100 -0.439 0.000 1.145 56 T CB -1.111 67.758 68.868 0.001 0.000 0.858 56 T HN 0.259 nan 8.240 nan 0.000 0.459 57 P HA -0.038 nan 4.420 nan 0.000 0.220 57 P C 1.366 178.135 177.300 -0.885 0.000 1.144 57 P CA 1.103 63.314 63.100 -1.481 0.000 0.800 57 P CB -0.234 31.087 31.700 -0.631 0.000 0.772 58 A N -1.321 121.114 122.820 -0.641 0.000 2.125 58 A HA -0.213 3.449 4.320 -1.095 0.000 0.219 58 A C 1.646 178.997 177.584 -0.388 0.000 1.156 58 A CA 1.433 53.223 52.037 -0.411 0.000 0.671 58 A CB -1.492 17.299 19.000 -0.348 0.000 0.794 58 A HN 0.372 nan 8.150 nan 0.000 0.459 59 H N -2.735 116.010 119.070 -0.541 0.000 2.562 59 H HA 0.119 4.020 4.556 -1.092 0.000 0.267 59 H C 1.346 176.429 175.328 -0.408 0.000 0.959 59 H CA 0.057 55.677 56.048 -0.713 0.000 1.204 59 H CB 0.083 28.954 29.762 -1.486 0.000 1.430 59 H HN 0.447 nan 8.280 nan 0.000 0.545 60 F N 0.739 120.553 119.950 -0.227 0.000 2.161 60 F HA -0.092 3.782 4.527 -1.089 0.000 0.300 60 F C 2.491 178.307 175.800 0.026 0.000 1.089 60 F CA 1.368 59.355 58.000 -0.021 0.000 1.282 60 F CB -1.045 37.931 39.000 -0.040 0.000 1.010 60 F HN 0.195 nan 8.300 nan 0.000 0.485 61 G N -0.580 108.321 108.800 0.168 0.000 2.920 61 G HA2 -0.077 3.226 3.960 -1.095 0.000 0.208 61 G HA3 -0.077 3.226 3.960 -1.095 0.000 0.208 61 G C 0.900 175.873 174.900 0.122 0.000 1.159 61 G CA -0.386 44.789 45.100 0.126 0.000 0.784 61 G HN 0.133 nan 8.290 nan 0.000 0.535 62 R N 1.093 121.668 120.500 0.125 0.000 2.442 62 R HA 0.199 3.881 4.340 -1.095 0.000 0.291 62 R C -2.395 174.022 176.300 0.195 0.000 1.069 62 R CA -1.470 54.708 56.100 0.131 0.000 1.022 62 R CB 0.369 30.718 30.300 0.081 0.000 0.976 62 R HN -0.069 nan 8.270 nan 0.000 0.443 63 P HA -0.049 nan 4.420 nan 0.000 0.256 63 P C 0.262 177.660 177.300 0.163 0.000 1.173 63 P CA 1.302 64.483 63.100 0.134 0.000 0.768 63 P CB 0.552 32.312 31.700 0.100 0.000 0.758 64 G N 1.964 110.852 108.800 0.146 0.000 2.212 64 G HA2 -0.281 3.022 3.960 -1.095 0.000 0.266 64 G HA3 -0.281 3.022 3.960 -1.095 0.000 0.266 64 G C 0.027 175.029 174.900 0.169 0.000 0.978 64 G CA -0.341 44.835 45.100 0.127 0.000 0.632 64 G HN 0.511 nan 8.290 nan 0.000 0.537 65 W N 1.968 123.311 121.300 0.072 0.000 2.264 65 W HA 0.521 4.527 4.660 -1.090 0.000 0.331 65 W C -0.080 176.489 176.519 0.082 0.000 1.364 65 W CA 0.720 58.120 57.345 0.091 0.000 1.253 65 W CB 0.683 30.189 29.460 0.077 0.000 1.215 65 W HN 0.104 nan 8.180 nan 0.000 0.561 66 D N 5.973 126.133 120.400 -0.400 0.000 2.788 66 D HA 0.073 4.056 4.640 -1.095 0.000 0.247 66 D C 0.533 176.456 176.300 -0.628 0.000 1.236 66 D CA -0.494 53.312 54.000 -0.323 0.000 0.898 66 D CB 1.538 42.219 40.800 -0.199 0.000 1.401 66 D HN 0.561 nan 8.370 nan 0.000 0.549 67 I N 2.924 123.255 120.570 -0.397 0.000 2.700 67 I HA -0.190 3.323 4.170 -1.095 0.000 0.261 67 I C 1.779 177.839 176.117 -0.094 0.000 1.219 67 I CA 1.005 62.171 61.300 -0.223 0.000 1.463 67 I CB 0.317 38.309 38.000 -0.013 0.000 1.092 67 I HN 0.462 nan 8.210 nan 0.000 0.452 68 A N -0.306 122.443 122.820 -0.117 0.000 2.066 68 A HA -0.070 3.593 4.320 -1.095 0.000 0.218 68 A C 0.876 178.392 177.584 -0.113 0.000 1.157 68 A CA 0.634 52.639 52.037 -0.052 0.000 0.670 68 A CB -0.332 18.637 19.000 -0.052 0.000 0.804 68 A HN 0.340 nan 8.150 nan 0.000 0.453 69 D N -0.376 119.885 120.400 -0.231 0.000 2.344 69 D HA 0.165 4.148 4.640 -1.095 0.000 0.244 69 D C -0.151 175.876 176.300 -0.456 0.000 1.134 69 D CA 0.064 53.850 54.000 -0.357 0.000 0.930 69 D CB 0.261 40.742 40.800 -0.532 0.000 1.175 69 D HN 0.364 nan 8.370 nan 0.000 0.437 70 H N 1.592 120.372 119.070 -0.483 0.000 2.489 70 H HA 0.201 4.101 4.556 -1.094 0.000 0.322 70 H C -0.535 174.472 175.328 -0.535 0.000 1.091 70 H CA 0.015 55.850 56.048 -0.354 0.000 1.291 70 H CB 0.448 30.091 29.762 -0.198 0.000 1.436 70 H HN 0.428 nan 8.280 nan 0.000 0.480 71 H N 2.631 121.540 119.070 -0.268 0.000 2.771 71 H HA 0.277 4.177 4.556 -1.094 0.000 0.367 71 H C -0.346 174.908 175.328 -0.123 0.000 1.172 71 H CA -0.890 55.106 56.048 -0.087 0.000 1.186 71 H CB 1.988 31.732 29.762 -0.030 0.000 1.790 71 H HN 0.581 nan 8.280 nan 0.000 0.556 72 E N 1.575 121.809 120.200 0.057 0.000 2.165 72 E HA 0.067 3.760 4.350 -1.095 0.000 0.266 72 E C 0.779 177.314 176.600 -0.109 0.000 0.889 72 E CA -0.478 55.863 56.400 -0.100 0.000 0.756 72 E CB 3.219 32.711 29.700 -0.348 0.000 1.131 72 E HN 0.349 nan 8.360 nan 0.000 0.411 73 V N 3.689 123.549 119.914 -0.090 0.000 2.453 73 V HA -0.283 3.180 4.120 -1.095 0.000 0.252 73 V C 1.973 177.998 176.094 -0.116 0.000 1.068 73 V CA 2.701 64.972 62.300 -0.050 0.000 1.070 73 V CB -0.032 31.784 31.823 -0.012 0.000 0.664 73 V HN 0.750 nan 8.190 nan 0.000 0.461 74 E N -1.397 118.702 120.200 -0.168 0.000 2.204 74 E HA -0.228 3.465 4.350 -1.095 0.000 0.194 74 E C 1.847 178.385 176.600 -0.103 0.000 0.989 74 E CA 1.747 58.063 56.400 -0.140 0.000 0.824 74 E CB -0.148 29.475 29.700 -0.128 0.000 0.756 74 E HN 0.916 nan 8.360 nan 0.000 0.477 75 H N -2.067 116.867 119.070 -0.226 0.000 2.615 75 H HA 0.092 3.991 4.556 -1.095 0.000 0.275 75 H C 1.008 176.153 175.328 -0.304 0.000 0.981 75 H CA 0.618 56.524 56.048 -0.237 0.000 1.252 75 H CB 0.539 30.251 29.762 -0.083 0.000 1.447 75 H HN 0.069 nan 8.280 nan 0.000 0.498 76 D N -1.005 119.332 120.400 -0.105 0.000 2.417 76 D HA 0.005 3.988 4.640 -1.095 0.000 0.207 76 D C -0.046 176.254 176.300 0.001 0.000 1.075 76 D CA -0.051 53.941 54.000 -0.013 0.000 0.851 76 D CB 0.289 41.183 40.800 0.157 0.000 0.976 76 D HN 0.109 nan 8.370 nan 0.000 0.505 77 F N -0.431 119.542 119.950 0.037 0.000 2.705 77 F HA -0.285 3.586 4.527 -1.094 0.000 0.413 77 F C 0.670 176.468 175.800 -0.003 0.000 0.588 77 F CA 0.814 58.826 58.000 0.020 0.000 1.187 77 F CB -2.315 36.694 39.000 0.014 0.000 1.737 77 F HN 0.026 nan 8.300 nan 0.000 0.285 78 S N 0.292 116.027 115.700 0.059 0.000 2.610 78 S HA 0.568 4.381 4.470 -1.095 0.000 0.273 78 S C 0.566 175.239 174.600 0.122 0.000 1.274 78 S CA -0.332 57.909 58.200 0.068 0.000 1.023 78 S CB 2.007 65.180 63.200 -0.045 0.000 0.962 78 S HN 0.401 nan 8.310 nan 0.000 0.523 79 Q N 0.288 120.177 119.800 0.148 0.000 2.164 79 Q HA 0.362 4.045 4.340 -1.095 0.000 0.226 79 Q C -0.967 174.965 176.000 -0.113 0.000 0.813 79 Q CA -0.057 55.736 55.803 -0.017 0.000 0.978 79 Q CB 1.263 30.022 28.738 0.035 0.000 1.149 79 Q HN 0.568 nan 8.270 nan 0.000 0.489 80 V N 1.819 121.778 119.914 0.076 0.000 2.733 80 V HA 0.426 3.888 4.120 -1.095 0.000 0.306 80 V C -1.378 174.902 176.094 0.310 0.000 1.084 80 V CA -0.853 61.511 62.300 0.106 0.000 0.905 80 V CB 2.085 33.987 31.823 0.131 0.000 1.010 80 V HN 0.331 nan 8.190 nan 0.000 0.424 81 D N 2.546 123.085 120.400 0.231 0.000 2.710 81 D HA 0.297 4.280 4.640 -1.095 0.000 0.276 81 D C 0.280 176.697 176.300 0.195 0.000 1.267 81 D CA -0.809 53.356 54.000 0.275 0.000 0.772 81 D CB 1.279 42.222 40.800 0.239 0.000 1.299 81 D HN 0.287 nan 8.370 nan 0.000 0.421 82 L N 0.451 121.807 121.223 0.221 0.000 1.990 82 L HA 0.089 3.772 4.340 -1.095 0.000 0.213 82 L C -1.055 175.841 176.870 0.044 0.000 1.072 82 L CA 2.157 57.096 54.840 0.166 0.000 0.755 82 L CB -1.605 40.565 42.059 0.184 0.000 0.889 82 L HN 0.468 nan 8.230 nan 0.000 0.432 83 P HA -0.179 nan 4.420 nan 0.000 0.215 83 P C 1.467 178.774 177.300 0.011 0.000 1.157 83 P CA 1.801 64.921 63.100 0.034 0.000 0.874 83 P CB -0.105 31.659 31.700 0.106 0.000 0.790 84 R N -1.544 118.919 120.500 -0.060 0.000 2.148 84 R HA 0.073 3.756 4.340 -1.095 0.000 0.223 84 R C 2.331 178.585 176.300 -0.076 0.000 1.088 84 R CA 1.046 57.087 56.100 -0.098 0.000 0.985 84 R CB -0.529 29.654 30.300 -0.195 0.000 0.880 84 R HN 0.265 nan 8.270 nan 0.000 0.451 85 M N 0.015 119.593 119.600 -0.037 0.000 2.175 85 M HA -0.143 3.680 4.480 -1.095 0.000 0.264 85 M C 1.491 177.761 176.300 -0.050 0.000 1.063 85 M CA 1.706 56.984 55.300 -0.037 0.000 1.119 85 M CB -0.227 32.377 32.600 0.007 0.000 1.377 85 M HN 0.233 nan 8.290 nan 0.000 0.415 86 N N -0.363 118.311 118.700 -0.044 0.000 2.135 86 N HA -0.192 3.891 4.740 -1.095 0.000 0.186 86 N C 1.762 177.257 175.510 -0.026 0.000 1.027 86 N CA 0.880 53.904 53.050 -0.043 0.000 0.849 86 N CB -0.073 38.390 38.487 -0.040 0.000 1.002 86 N HN 0.378 nan 8.380 nan 0.000 0.425 87 Q N 0.353 120.141 119.800 -0.020 0.000 2.124 87 Q HA -0.076 3.607 4.340 -1.095 0.000 0.202 87 Q C 1.739 177.723 176.000 -0.027 0.000 0.977 87 Q CA 1.387 57.180 55.803 -0.017 0.000 0.850 87 Q CB -0.012 28.723 28.738 -0.005 0.000 0.901 87 Q HN 0.382 nan 8.270 nan 0.000 0.429 88 G N -1.086 107.686 108.800 -0.047 0.000 2.985 88 G HA2 0.174 3.477 3.960 -1.095 0.000 0.209 88 G HA3 0.174 3.477 3.960 -1.095 0.000 0.209 88 G C 0.770 175.696 174.900 0.044 0.000 1.165 88 G CA 0.273 45.339 45.100 -0.057 0.000 0.776 88 G HN 0.549 nan 8.290 nan 0.000 0.541 89 G N -0.509 108.321 108.800 0.051 0.000 2.246 89 G HA2 -0.208 3.095 3.960 -1.095 0.000 0.273 89 G HA3 -0.208 3.095 3.960 -1.095 0.000 0.273 89 G C 0.076 174.949 174.900 -0.045 0.000 1.055 89 G CA 0.280 45.415 45.100 0.059 0.000 0.851 89 G HN 0.743 nan 8.290 nan 0.000 0.500 90 L N 0.325 121.514 121.223 -0.056 0.000 2.260 90 L HA 0.563 4.246 4.340 -1.095 0.000 0.289 90 L C 0.847 177.638 176.870 -0.130 0.000 1.057 90 L CA -0.366 54.420 54.840 -0.090 0.000 0.811 90 L CB 0.860 42.899 42.059 -0.035 0.000 1.184 90 L HN 0.124 nan 8.230 nan 0.000 0.429 91 D N 3.556 123.860 120.400 -0.160 0.000 2.289 91 D HA 0.216 4.199 4.640 -1.095 0.000 0.207 91 D C 0.777 176.712 176.300 -0.608 0.000 0.966 91 D CA 1.095 54.972 54.000 -0.206 0.000 0.868 91 D CB 0.716 41.523 40.800 0.012 0.000 0.943 91 D HN 0.699 nan 8.370 nan 0.000 0.514 92 G N -1.399 106.970 108.800 -0.719 0.000 2.341 92 G HA2 0.491 3.794 3.960 -1.095 0.000 0.299 92 G HA3 0.491 3.794 3.960 -1.095 0.000 0.299 92 G C -0.851 173.847 174.900 -0.338 0.000 1.274 92 G CA -0.103 44.351 45.100 -1.077 0.000 0.853 92 G HN 0.397 nan 8.290 nan 0.000 0.493 93 G N -1.994 106.795 108.800 -0.019 0.000 2.315 93 G HA2 0.529 3.831 3.960 -1.095 0.000 0.294 93 G HA3 0.529 3.831 3.960 -1.095 0.000 0.294 93 G C -1.903 173.187 174.900 0.315 0.000 1.300 93 G CA -0.809 44.450 45.100 0.264 0.000 0.843 93 G HN 0.783 nan 8.290 nan 0.000 0.527 94 F N 0.639 120.713 119.950 0.207 0.000 2.371 94 F HA 0.546 4.420 4.527 -1.087 0.000 0.363 94 F C 0.025 175.839 175.800 0.024 0.000 1.122 94 F CA -0.287 57.869 58.000 0.260 0.000 1.129 94 F CB 1.054 40.174 39.000 0.200 0.000 1.173 94 F HN 0.181 nan 8.300 nan 0.000 0.489 95 F N 3.463 123.550 119.950 0.228 0.000 2.421 95 F HA 0.322 4.195 4.527 -1.091 0.000 0.358 95 F C 0.145 175.982 175.800 0.062 0.000 1.115 95 F CA -0.751 57.310 58.000 0.101 0.000 1.160 95 F CB 0.589 39.652 39.000 0.105 0.000 1.123 95 F HN 0.025 nan 8.300 nan 0.000 0.508 96 V N 4.937 124.861 119.914 0.017 0.000 2.614 96 V HA 0.127 3.590 4.120 -1.095 0.000 0.291 96 V C 0.049 176.155 176.094 0.019 0.000 1.049 96 V CA -0.632 61.650 62.300 -0.030 0.000 1.038 96 V CB 1.174 32.814 31.823 -0.304 0.000 0.980 96 V HN 0.413 nan 8.190 nan 0.000 0.481 97 V N 6.231 126.190 119.914 0.075 0.000 2.294 97 V HA 0.315 3.778 4.120 -1.095 0.000 0.272 97 V C -0.596 175.563 176.094 0.110 0.000 1.027 97 V CA -0.467 61.870 62.300 0.063 0.000 0.823 97 V CB 0.475 32.314 31.823 0.027 0.000 1.030 97 V HN 0.778 nan 8.190 nan 0.000 0.457 98 Y N 5.997 126.299 120.300 0.002 0.000 2.429 98 Y HA 0.813 4.701 4.550 -1.103 0.000 0.342 98 Y C -0.860 175.074 175.900 0.057 0.000 1.004 98 Y CA -1.405 56.694 58.100 -0.001 0.000 1.075 98 Y CB 1.675 40.103 38.460 -0.053 0.000 1.214 98 Y HN 0.545 nan 8.280 nan 0.000 0.455 99 I N 4.665 124.627 120.570 -1.013 0.000 2.644 99 I HA 0.578 4.090 4.170 -1.095 0.000 0.291 99 I C -0.216 175.315 176.117 -0.977 0.000 1.180 99 I CA -0.790 59.946 61.300 -0.940 0.000 1.040 99 I CB 1.621 39.427 38.000 -0.322 0.000 1.255 99 I HN 0.925 nan 8.210 nan 0.000 0.422 100 G N 4.250 112.575 108.800 -0.791 0.000 2.544 100 G HA2 0.196 3.499 3.960 -1.095 0.000 0.242 100 G HA3 0.196 3.499 3.960 -1.095 0.000 0.242 100 G C -0.448 174.320 174.900 -0.219 0.000 1.247 100 G CA -0.167 44.736 45.100 -0.329 0.000 0.840 100 G HN 0.635 nan 8.290 nan 0.000 0.578 101 Q N 0.187 119.871 119.800 -0.193 0.000 2.286 101 Q HA 0.481 4.164 4.340 -1.095 0.000 0.267 101 Q C 0.596 176.161 176.000 -0.726 0.000 1.028 101 Q CA 0.725 56.217 55.803 -0.519 0.000 0.901 101 Q CB 0.745 29.316 28.738 -0.280 0.000 1.183 101 Q HN 0.613 nan 8.270 nan 0.000 0.392 102 G N 2.914 110.770 108.800 -1.574 0.000 3.008 102 G HA2 0.356 3.659 3.960 -1.095 0.000 0.181 102 G HA3 0.356 3.659 3.960 -1.095 0.000 0.181 102 G C -0.818 173.705 174.900 -0.627 0.000 1.309 102 G CA -0.633 43.936 45.100 -0.886 0.000 1.009 102 G HN 0.579 nan 8.290 nan 0.000 0.584 103 E N 0.284 120.409 120.200 -0.125 0.000 2.392 103 E HA 0.125 3.818 4.350 -1.095 0.000 0.264 103 E C -0.104 176.508 176.600 0.019 0.000 1.024 103 E CA 0.006 56.377 56.400 -0.049 0.000 0.903 103 E CB 1.501 31.192 29.700 -0.015 0.000 0.963 103 E HN 0.218 nan 8.360 nan 0.000 0.432 104 L N 3.300 124.488 121.223 -0.057 0.000 2.466 104 L HA 0.160 3.843 4.340 -1.095 0.000 0.248 104 L C 0.411 177.122 176.870 -0.265 0.000 1.240 104 L CA -0.257 54.538 54.840 -0.075 0.000 1.180 104 L CB -0.574 41.572 42.059 0.145 0.000 1.413 104 L HN 0.470 nan 8.230 nan 0.000 0.406 105 T N -4.902 109.321 114.554 -0.553 0.000 2.841 105 T HA 0.205 3.898 4.350 -1.095 0.000 0.296 105 T C 0.663 175.105 174.700 -0.429 0.000 1.166 105 T CA -0.770 61.132 62.100 -0.329 0.000 1.007 105 T CB 2.334 71.125 68.868 -0.129 0.000 1.253 105 T HN 0.297 nan 8.240 nan 0.000 0.511 106 E N 0.566 120.721 120.200 -0.076 0.000 2.085 106 E HA -0.181 3.512 4.350 -1.095 0.000 0.194 106 E C 1.732 178.354 176.600 0.037 0.000 0.994 106 E CA 1.390 57.836 56.400 0.077 0.000 0.801 106 E CB -0.060 29.698 29.700 0.097 0.000 0.743 106 E HN 0.630 nan 8.360 nan 0.000 0.453 107 K N -0.519 119.881 120.400 0.001 0.000 2.057 107 K HA -0.109 3.554 4.320 -1.095 0.000 0.207 107 K C 2.164 178.792 176.600 0.047 0.000 1.049 107 K CA 1.077 57.380 56.287 0.027 0.000 0.931 107 K CB -0.263 32.243 32.500 0.011 0.000 0.714 107 K HN 0.219 nan 8.250 nan 0.000 0.440 108 G N 0.451 109.251 108.800 0.001 0.000 2.402 108 G HA2 -0.232 3.071 3.960 -1.095 0.000 0.216 108 G HA3 -0.232 3.071 3.960 -1.095 0.000 0.216 108 G C 1.138 176.029 174.900 -0.015 0.000 1.162 108 G CA 0.691 45.878 45.100 0.144 0.000 0.777 108 G HN 0.175 nan 8.290 nan 0.000 0.539 109 Y N 1.850 122.148 120.300 -0.004 0.000 2.181 109 Y HA -0.123 3.767 4.550 -1.100 0.000 0.288 109 Y C 3.318 179.108 175.900 -0.184 0.000 1.146 109 Y CA 1.247 59.225 58.100 -0.204 0.000 1.164 109 Y CB -1.272 37.159 38.460 -0.048 0.000 0.982 109 Y HN 0.335 nan 8.280 nan 0.000 0.515 110 T N -2.365 112.246 114.554 0.095 0.000 2.777 110 T HA -0.279 3.414 4.350 -1.095 0.000 0.266 110 T C 1.851 176.563 174.700 0.020 0.000 1.040 110 T CA 1.404 63.536 62.100 0.054 0.000 1.141 110 T CB -1.159 67.753 68.868 0.073 0.000 0.868 110 T HN 0.405 nan 8.240 nan 0.000 0.444 111 Y N 2.677 122.931 120.300 -0.076 0.000 2.145 111 Y HA 0.074 3.965 4.550 -1.099 0.000 0.286 111 Y C 2.746 178.562 175.900 -0.141 0.000 1.145 111 Y CA 1.089 59.146 58.100 -0.071 0.000 1.148 111 Y CB -0.999 37.432 38.460 -0.049 0.000 0.981 111 Y HN 0.293 nan 8.280 nan 0.000 0.507 112 A N 1.087 123.588 122.820 -0.532 0.000 1.902 112 A HA -0.200 3.463 4.320 -1.095 0.000 0.217 112 A C 2.446 179.820 177.584 -0.350 0.000 1.181 112 A CA 1.789 53.360 52.037 -0.777 0.000 0.623 112 A CB -0.919 17.157 19.000 -1.540 0.000 0.818 112 A HN 0.585 nan 8.150 nan 0.000 0.443 113 R N -0.238 120.142 120.500 -0.200 0.000 2.080 113 R HA -0.204 3.479 4.340 -1.095 0.000 0.236 113 R C 1.468 177.791 176.300 0.038 0.000 1.137 113 R CA 2.155 58.258 56.100 0.005 0.000 0.943 113 R CB -0.500 29.805 30.300 0.008 0.000 0.846 113 R HN 0.431 nan 8.270 nan 0.000 0.431 114 D N -0.524 119.851 120.400 -0.042 0.000 2.117 114 D HA -0.189 3.794 4.640 -1.095 0.000 0.197 114 D C 1.619 177.907 176.300 -0.019 0.000 0.987 114 D CA 1.190 55.173 54.000 -0.027 0.000 0.829 114 D CB -0.473 40.301 40.800 -0.043 0.000 0.961 114 D HN 0.342 nan 8.370 nan 0.000 0.460 115 Y N 1.400 121.533 120.300 -0.278 0.000 2.145 115 Y HA -0.193 3.700 4.550 -1.095 0.000 0.286 115 Y C 2.332 178.188 175.900 -0.073 0.000 1.145 115 Y CA 1.974 59.916 58.100 -0.263 0.000 1.148 115 Y CB -0.219 37.897 38.460 -0.573 0.000 0.981 115 Y HN -0.041 nan 8.280 nan 0.000 0.507 116 A N 0.141 123.068 122.820 0.178 0.000 1.933 116 A HA -0.146 3.516 4.320 -1.095 0.000 0.218 116 A C 2.252 180.009 177.584 0.287 0.000 1.175 116 A CA 1.673 53.813 52.037 0.173 0.000 0.628 116 A CB -1.098 17.936 19.000 0.057 0.000 0.814 116 A HN 0.574 nan 8.150 nan 0.000 0.444 117 L N -1.644 119.774 121.223 0.326 0.000 2.046 117 L HA -0.219 3.464 4.340 -1.095 0.000 0.208 117 L C 2.659 179.600 176.870 0.119 0.000 1.077 117 L CA 1.838 56.814 54.840 0.227 0.000 0.747 117 L CB -0.573 41.520 42.059 0.057 0.000 0.896 117 L HN 0.610 nan 8.230 nan 0.000 0.432 118 H N -0.167 118.881 119.070 -0.037 0.000 2.389 118 H HA -0.171 3.727 4.556 -1.096 0.000 0.299 118 H C 2.271 177.539 175.328 -0.100 0.000 1.081 118 H CA 1.512 57.503 56.048 -0.094 0.000 1.345 118 H CB 0.133 29.791 29.762 -0.175 0.000 1.393 118 H HN -0.021 nan 8.280 nan 0.000 0.520 119 R N -0.119 120.280 120.500 -0.168 0.000 2.092 119 R HA -0.055 3.628 4.340 -1.095 0.000 0.231 119 R C 2.109 178.367 176.300 -0.069 0.000 1.119 119 R CA 2.008 58.003 56.100 -0.176 0.000 0.970 119 R CB -0.914 29.302 30.300 -0.139 0.000 0.864 119 R HN 0.346 nan 8.270 nan 0.000 0.440 120 T N 0.802 115.370 114.554 0.024 0.000 2.746 120 T HA -0.049 3.644 4.350 -1.095 0.000 0.267 120 T C 1.810 176.520 174.700 0.017 0.000 1.039 120 T CA 1.612 63.764 62.100 0.086 0.000 1.142 120 T CB -0.176 68.825 68.868 0.222 0.000 0.866 120 T HN 0.168 nan 8.240 nan 0.000 0.444 121 I N 0.958 121.499 120.570 -0.048 0.000 2.286 121 I HA -0.159 3.354 4.170 -1.095 0.000 0.248 121 I C 2.588 178.629 176.117 -0.127 0.000 1.115 121 I CA 1.324 62.569 61.300 -0.092 0.000 1.392 121 I CB -0.381 37.547 38.000 -0.119 0.000 1.065 121 I HN 0.347 nan 8.210 nan 0.000 0.418 122 E N 0.870 120.958 120.200 -0.187 0.000 2.110 122 E HA -0.212 3.481 4.350 -1.095 0.000 0.193 122 E C 2.289 178.929 176.600 0.067 0.000 0.988 122 E CA 1.258 57.605 56.400 -0.089 0.000 0.804 122 E CB -0.077 29.583 29.700 -0.066 0.000 0.745 122 E HN 0.517 nan 8.360 nan 0.000 0.458 123 I N 0.790 121.434 120.570 0.122 0.000 2.179 123 I HA -0.264 3.249 4.170 -1.095 0.000 0.242 123 I C 2.464 178.554 176.117 -0.045 0.000 1.088 123 I CA 1.121 62.515 61.300 0.158 0.000 1.357 123 I CB -0.217 37.869 38.000 0.143 0.000 1.051 123 I HN 0.022 nan 8.210 nan 0.000 0.409 124 R N 0.596 121.070 120.500 -0.044 0.000 2.152 124 R HA -0.153 3.530 4.340 -1.095 0.000 0.232 124 R C 2.051 178.287 176.300 -0.107 0.000 1.117 124 R CA 1.151 57.208 56.100 -0.073 0.000 0.981 124 R CB -0.214 30.059 30.300 -0.045 0.000 0.870 124 R HN 0.502 nan 8.270 nan 0.000 0.451 125 E N 0.365 120.496 120.200 -0.114 0.000 2.107 125 E HA -0.149 3.543 4.350 -1.095 0.000 0.191 125 E C 2.022 178.502 176.600 -0.199 0.000 0.982 125 E CA 0.725 57.048 56.400 -0.127 0.000 0.809 125 E CB -0.069 29.567 29.700 -0.105 0.000 0.756 125 E HN 0.179 nan 8.360 nan 0.000 0.459 126 M N 1.120 120.531 119.600 -0.316 0.000 2.080 126 M HA -0.170 3.652 4.480 -1.095 0.000 0.260 126 M C 2.055 178.111 176.300 -0.407 0.000 1.068 126 M CA 1.593 56.587 55.300 -0.511 0.000 1.109 126 M CB -0.366 31.630 32.600 -1.007 0.000 1.342 126 M HN 0.143 nan 8.290 nan 0.000 0.405 127 L N 0.246 121.268 121.223 -0.336 0.000 2.083 127 L HA -0.157 3.526 4.340 -1.095 0.000 0.209 127 L C 2.690 179.480 176.870 -0.133 0.000 1.083 127 L CA 1.187 55.892 54.840 -0.225 0.000 0.752 127 L CB -1.004 40.953 42.059 -0.169 0.000 0.899 127 L HN 0.378 nan 8.230 nan 0.000 0.433 128 A N -0.201 122.544 122.820 -0.125 0.000 2.014 128 A HA -0.001 3.662 4.320 -1.095 0.000 0.218 128 A C 2.381 179.917 177.584 -0.081 0.000 1.163 128 A CA 1.383 53.370 52.037 -0.084 0.000 0.652 128 A CB -0.439 18.517 19.000 -0.074 0.000 0.808 128 A HN 0.378 nan 8.150 nan 0.000 0.449 129 A N -0.744 122.009 122.820 -0.112 0.000 2.169 129 A HA 0.103 3.766 4.320 -1.095 0.000 0.212 129 A C 0.811 178.348 177.584 -0.079 0.000 1.153 129 A CA 0.398 52.377 52.037 -0.097 0.000 0.756 129 A CB -0.071 18.856 19.000 -0.122 0.000 0.813 129 A HN 0.466 nan 8.150 nan 0.000 0.471 130 N N 0.002 118.658 118.700 -0.073 0.000 2.679 130 N HA 0.128 4.211 4.740 -1.095 0.000 0.302 130 N C -2.387 173.156 175.510 0.055 0.000 1.941 130 N CA -0.813 52.241 53.050 0.007 0.000 0.875 130 N CB 1.138 39.654 38.487 0.049 0.000 1.278 130 N HN 0.263 nan 8.380 nan 0.000 0.490 131 P HA -0.073 nan 4.420 nan 0.000 0.220 131 P C 0.374 177.683 177.300 0.014 0.000 1.148 131 P CA 1.156 64.263 63.100 0.012 0.000 0.803 131 P CB 0.533 32.227 31.700 -0.009 0.000 0.782 132 D N -0.638 119.769 120.400 0.011 0.000 2.333 132 D HA -0.023 3.960 4.640 -1.095 0.000 0.208 132 D C 1.696 177.983 176.300 -0.023 0.000 0.984 132 D CA 1.447 55.443 54.000 -0.007 0.000 0.873 132 D CB -0.037 40.755 40.800 -0.013 0.000 0.935 132 D HN 0.356 nan 8.370 nan 0.000 0.521 133 T N -3.207 111.347 114.554 -0.001 0.000 2.959 133 T HA 0.220 3.913 4.350 -1.095 0.000 0.254 133 T C 0.398 174.926 174.700 -0.287 0.000 1.003 133 T CA -0.266 61.767 62.100 -0.111 0.000 0.950 133 T CB 0.363 69.189 68.868 -0.070 0.000 1.090 133 T HN -0.154 nan 8.240 nan 0.000 0.503 134 F N 0.672 120.582 119.950 -0.066 0.000 2.603 134 F HA 0.778 4.647 4.527 -1.096 0.000 0.317 134 F C -0.271 175.482 175.800 -0.078 0.000 1.066 134 F CA -1.020 56.931 58.000 -0.082 0.000 0.941 134 F CB 2.351 41.271 39.000 -0.134 0.000 1.291 134 F HN 0.030 nan 8.300 nan 0.000 0.472 135 E N 1.981 122.268 120.200 0.145 0.000 2.381 135 E HA 0.261 3.954 4.350 -1.095 0.000 0.286 135 E C -1.525 175.081 176.600 0.010 0.000 0.960 135 E CA -0.766 55.660 56.400 0.044 0.000 0.793 135 E CB 2.115 31.822 29.700 0.013 0.000 1.225 135 E HN 0.715 nan 8.360 nan 0.000 0.420 136 M N 2.963 122.537 119.600 -0.044 0.000 2.238 136 M HA 0.450 4.273 4.480 -1.095 0.000 0.347 136 M C -0.879 175.318 176.300 -0.172 0.000 1.173 136 M CA 0.121 55.364 55.300 -0.094 0.000 1.147 136 M CB 0.605 33.156 32.600 -0.082 0.000 1.547 136 M HN 0.585 nan 8.290 nan 0.000 0.455 137 A N 5.498 128.103 122.820 -0.358 0.000 2.342 137 A HA 0.608 4.271 4.320 -1.095 0.000 0.323 137 A C -0.211 177.037 177.584 -0.560 0.000 1.125 137 A CA -0.766 50.904 52.037 -0.612 0.000 0.785 137 A CB 0.958 19.250 19.000 -1.179 0.000 1.221 137 A HN 1.064 nan 8.150 nan 0.000 0.463 138 L N 1.018 122.106 121.223 -0.225 0.000 2.609 138 L HA 0.193 3.876 4.340 -1.095 0.000 0.230 138 L C 1.138 178.161 176.870 0.256 0.000 1.064 138 L CA 0.910 55.772 54.840 0.037 0.000 0.873 138 L CB 0.300 42.350 42.059 -0.014 0.000 1.139 138 L HN 0.876 nan 8.230 nan 0.000 0.490 139 T N -4.442 110.216 114.554 0.173 0.000 2.907 139 T HA 0.240 3.933 4.350 -1.095 0.000 0.290 139 T C 0.993 175.847 174.700 0.256 0.000 1.066 139 T CA 0.055 62.295 62.100 0.234 0.000 1.012 139 T CB 1.768 70.705 68.868 0.115 0.000 1.184 139 T HN 0.049 nan 8.240 nan 0.000 0.522 140 S N 0.104 115.935 115.700 0.218 0.000 2.402 140 S HA -0.124 3.688 4.470 -1.095 0.000 0.229 140 S C 1.273 175.896 174.600 0.038 0.000 1.021 140 S CA 1.188 59.482 58.200 0.155 0.000 0.974 140 S CB -0.789 62.476 63.200 0.109 0.000 0.800 140 S HN 0.719 nan 8.310 nan 0.000 0.484 141 D N 2.075 122.496 120.400 0.034 0.000 2.144 141 D HA -0.064 3.919 4.640 -1.095 0.000 0.199 141 D C 1.565 177.841 176.300 -0.040 0.000 0.984 141 D CA 1.188 55.188 54.000 0.000 0.000 0.834 141 D CB -0.492 40.316 40.800 0.013 0.000 0.955 141 D HN 0.393 nan 8.370 nan 0.000 0.465 142 D N 0.453 120.818 120.400 -0.058 0.000 2.097 142 D HA -0.108 3.874 4.640 -1.095 0.000 0.195 142 D C 2.036 178.223 176.300 -0.188 0.000 0.989 142 D CA 1.257 55.188 54.000 -0.115 0.000 0.827 142 D CB -0.275 40.430 40.800 -0.159 0.000 0.966 142 D HN 0.128 nan 8.370 nan 0.000 0.456 143 A N 1.317 123.952 122.820 -0.309 0.000 1.865 143 A HA -0.226 3.437 4.320 -1.095 0.000 0.217 143 A C 2.220 179.597 177.584 -0.346 0.000 1.191 143 A CA 1.573 53.238 52.037 -0.620 0.000 0.623 143 A CB -0.534 17.937 19.000 -0.882 0.000 0.826 143 A HN 0.137 nan 8.150 nan 0.000 0.444 144 R N -1.199 119.190 120.500 -0.185 0.000 2.081 144 R HA -0.108 3.575 4.340 -1.095 0.000 0.235 144 R C 2.581 178.862 176.300 -0.032 0.000 1.131 144 R CA 1.467 57.526 56.100 -0.068 0.000 0.960 144 R CB -0.338 29.945 30.300 -0.029 0.000 0.856 144 R HN 0.591 nan 8.270 nan 0.000 0.436 145 R N 1.148 121.624 120.500 -0.041 0.000 2.073 145 R HA -0.120 3.563 4.340 -1.095 0.000 0.234 145 R C 2.174 178.467 176.300 -0.011 0.000 1.134 145 R CA 1.505 57.592 56.100 -0.022 0.000 0.952 145 R CB -0.249 30.035 30.300 -0.027 0.000 0.850 145 R HN 0.183 nan 8.270 nan 0.000 0.433 146 I N 0.824 121.387 120.570 -0.012 0.000 2.226 146 I HA -0.245 3.268 4.170 -1.095 0.000 0.245 146 I C 2.619 178.772 176.117 0.060 0.000 1.100 146 I CA 1.268 62.584 61.300 0.026 0.000 1.374 146 I CB -0.411 37.624 38.000 0.059 0.000 1.057 146 I HN 0.302 nan 8.210 nan 0.000 0.413 147 A N 0.883 123.765 122.820 0.103 0.000 1.877 147 A HA -0.225 3.438 4.320 -1.095 0.000 0.216 147 A C 2.321 179.931 177.584 0.044 0.000 1.186 147 A CA 1.630 53.739 52.037 0.119 0.000 0.620 147 A CB -0.472 18.627 19.000 0.165 0.000 0.822 147 A HN 0.311 nan 8.150 nan 0.000 0.443 148 K N -0.398 120.017 120.400 0.025 0.000 2.147 148 K HA -0.060 3.602 4.320 -1.095 0.000 0.205 148 K C 1.894 178.493 176.600 -0.002 0.000 1.049 148 K CA 1.044 57.336 56.287 0.007 0.000 0.936 148 K CB -0.270 32.231 32.500 0.003 0.000 0.722 148 K HN 0.447 nan 8.250 nan 0.000 0.446 149 A N 0.395 123.213 122.820 -0.003 0.000 2.235 149 A HA 0.148 3.811 4.320 -1.095 0.000 0.208 149 A C 1.306 178.876 177.584 -0.022 0.000 1.172 149 A CA 0.848 52.877 52.037 -0.013 0.000 0.786 149 A CB -0.367 18.625 19.000 -0.013 0.000 0.804 149 A HN 0.422 nan 8.150 nan 0.000 0.479 150 G N -0.770 108.017 108.800 -0.022 0.000 2.136 150 G HA2 -0.244 3.058 3.960 -1.095 0.000 0.242 150 G HA3 -0.244 3.058 3.960 -1.095 0.000 0.242 150 G C 0.081 174.937 174.900 -0.073 0.000 0.989 150 G CA 0.624 45.699 45.100 -0.042 0.000 0.682 150 G HN 0.603 nan 8.290 nan 0.000 0.522 151 K N -0.235 120.125 120.400 -0.066 0.000 2.221 151 K HA 0.587 4.250 4.320 -1.095 0.000 0.243 151 K C -0.022 176.488 176.600 -0.149 0.000 0.968 151 K CA -1.075 55.135 56.287 -0.127 0.000 0.846 151 K CB 1.143 33.595 32.500 -0.081 0.000 1.141 151 K HN -0.080 nan 8.250 nan 0.000 0.434 152 K N 2.064 122.252 120.400 -0.353 0.000 2.205 152 K HA 0.219 3.882 4.320 -1.095 0.000 0.279 152 K C -0.229 176.296 176.600 -0.124 0.000 1.027 152 K CA -0.239 55.820 56.287 -0.380 0.000 0.932 152 K CB 0.213 32.240 32.500 -0.788 0.000 1.032 152 K HN 0.455 nan 8.250 nan 0.000 0.466 153 F N -0.286 119.669 119.950 0.009 0.000 2.399 153 F HA 0.658 4.527 4.527 -1.098 0.000 0.334 153 F C -0.111 175.759 175.800 0.117 0.000 1.097 153 F CA -1.371 56.624 58.000 -0.008 0.000 1.076 153 F CB 1.117 40.057 39.000 -0.101 0.000 1.162 153 F HN 0.375 nan 8.300 nan 0.000 0.495 154 A N 4.437 127.380 122.820 0.205 0.000 2.340 154 A HA 0.676 4.338 4.320 -1.095 0.000 0.297 154 A C -1.358 176.268 177.584 0.071 0.000 1.195 154 A CA -0.481 51.705 52.037 0.249 0.000 0.769 154 A CB -0.065 18.888 19.000 -0.079 0.000 1.163 154 A HN 0.704 nan 8.150 nan 0.000 0.472 155 F N 1.248 121.253 119.950 0.092 0.000 2.380 155 F HA 0.562 4.433 4.527 -1.093 0.000 0.321 155 F C 0.472 176.283 175.800 0.018 0.000 1.103 155 F CA -0.238 57.631 58.000 -0.219 0.000 1.067 155 F CB 1.782 40.052 39.000 -1.216 0.000 1.265 155 F HN 0.282 nan 8.300 nan 0.000 0.517 156 V N 1.397 121.502 119.914 0.318 0.000 2.495 156 V HA 0.547 4.010 4.120 -1.095 0.000 0.298 156 V C -0.557 175.795 176.094 0.430 0.000 1.031 156 V CA -0.659 61.842 62.300 0.336 0.000 0.871 156 V CB 1.496 33.457 31.823 0.230 0.000 0.988 156 V HN 0.814 nan 8.190 nan 0.000 0.432 157 S N 4.786 120.733 115.700 0.410 0.000 2.634 157 S HA 0.890 4.703 4.470 -1.095 0.000 0.296 157 S C -0.756 173.984 174.600 0.234 0.000 1.104 157 S CA -0.825 57.599 58.200 0.373 0.000 0.920 157 S CB 2.260 65.703 63.200 0.405 0.000 1.111 157 S HN 0.734 nan 8.310 nan 0.000 0.493 158 M N 1.543 121.271 119.600 0.214 0.000 2.321 158 M HA 0.511 4.333 4.480 -1.095 0.000 0.315 158 M C -1.321 175.108 176.300 0.215 0.000 1.052 158 M CA -0.193 55.197 55.300 0.149 0.000 0.936 158 M CB 1.859 34.501 32.600 0.070 0.000 1.639 158 M HN 0.956 nan 8.290 nan 0.000 0.433 159 E N 4.432 124.770 120.200 0.231 0.000 2.145 159 E HA 0.303 3.996 4.350 -1.095 0.000 0.262 159 E C -1.287 175.450 176.600 0.228 0.000 0.883 159 E CA -0.440 56.154 56.400 0.323 0.000 0.748 159 E CB 0.793 30.785 29.700 0.486 0.000 1.140 159 E HN 0.812 nan 8.360 nan 0.000 0.417 160 N N 2.868 121.676 118.700 0.180 0.000 3.925 160 N HA -0.141 3.942 4.740 -1.095 0.000 0.278 160 N C -1.082 174.473 175.510 0.075 0.000 2.104 160 N CA 0.696 53.819 53.050 0.123 0.000 2.544 160 N CB -0.832 37.725 38.487 0.116 0.000 0.490 160 N HN 0.359 nan 8.380 nan 0.000 0.551 161 S N 2.770 118.471 115.700 0.002 0.000 2.660 161 S HA 0.021 3.834 4.470 -1.095 0.000 0.227 161 S C 1.313 175.936 174.600 0.038 0.000 0.948 161 S CA 0.078 58.257 58.200 -0.037 0.000 0.948 161 S CB -0.269 62.801 63.200 -0.218 0.000 0.779 161 S HN 0.656 nan 8.310 nan 0.000 0.487 162 W N 3.795 125.054 121.300 -0.068 0.000 2.313 162 W HA -0.120 3.884 4.660 -1.093 0.000 0.293 162 W C -2.011 174.543 176.519 0.060 0.000 1.216 162 W CA 1.059 58.413 57.345 0.017 0.000 1.223 162 W CB -1.602 27.889 29.460 0.051 0.000 1.138 162 W HN 0.258 nan 8.180 nan 0.000 0.535 163 P HA -0.201 nan 4.420 nan 0.000 0.223 163 P C 1.697 178.986 177.300 -0.019 0.000 1.144 163 P CA 2.476 65.477 63.100 -0.166 0.000 0.783 163 P CB -0.474 31.168 31.700 -0.097 0.000 0.771 164 V N -4.888 115.042 119.914 0.027 0.000 3.217 164 V HA 0.179 3.641 4.120 -1.095 0.000 0.264 164 V C 1.498 177.541 176.094 -0.085 0.000 1.135 164 V CA 0.894 63.240 62.300 0.077 0.000 1.142 164 V CB -1.567 30.356 31.823 0.167 0.000 0.754 164 V HN 0.305 nan 8.190 nan 0.000 0.484 165 G N 1.381 110.021 108.800 -0.267 0.000 2.622 165 G HA2 -0.386 2.917 3.960 -1.095 0.000 0.307 165 G HA3 -0.386 2.917 3.960 -1.095 0.000 0.307 165 G C 0.464 175.009 174.900 -0.591 0.000 1.226 165 G CA 0.837 45.488 45.100 -0.747 0.000 0.997 165 G HN 0.580 nan 8.290 nan 0.000 0.551 166 E N 0.660 120.603 120.200 -0.429 0.000 2.501 166 E HA 0.231 3.924 4.350 -1.095 0.000 0.201 166 E C -0.341 176.209 176.600 -0.083 0.000 1.016 166 E CA 0.181 56.459 56.400 -0.203 0.000 0.920 166 E CB 0.548 30.178 29.700 -0.116 0.000 1.023 166 E HN 0.321 nan 8.360 nan 0.000 0.474 167 D N 0.946 121.305 120.400 -0.068 0.000 2.485 167 D HA 0.113 4.096 4.640 -1.095 0.000 0.229 167 D C 0.782 177.101 176.300 0.031 0.000 1.101 167 D CA -0.225 53.769 54.000 -0.010 0.000 0.906 167 D CB 0.566 41.363 40.800 -0.005 0.000 1.019 167 D HN 0.052 nan 8.370 nan 0.000 0.516 168 L N 2.054 123.303 121.223 0.043 0.000 2.456 168 L HA -0.115 3.568 4.340 -1.095 0.000 0.224 168 L C 2.237 179.148 176.870 0.070 0.000 1.148 168 L CA 0.828 55.719 54.840 0.085 0.000 0.825 168 L CB -0.414 41.687 42.059 0.070 0.000 0.937 168 L HN 0.366 nan 8.230 nan 0.000 0.450 169 S N -0.189 115.535 115.700 0.041 0.000 2.474 169 S HA -0.117 3.696 4.470 -1.095 0.000 0.235 169 S C 1.811 176.440 174.600 0.048 0.000 0.997 169 S CA 0.615 58.832 58.200 0.028 0.000 0.949 169 S CB -0.413 62.793 63.200 0.009 0.000 0.766 169 S HN 0.446 nan 8.310 nan 0.000 0.517 170 L N 0.960 122.230 121.223 0.078 0.000 2.275 170 L HA -0.011 3.672 4.340 -1.095 0.000 0.215 170 L C 2.495 179.514 176.870 0.248 0.000 1.119 170 L CA 0.486 55.389 54.840 0.104 0.000 0.790 170 L CB -0.539 41.611 42.059 0.152 0.000 0.919 170 L HN 0.249 nan 8.230 nan 0.000 0.443 171 V N 0.051 120.117 119.914 0.254 0.000 2.343 171 V HA -0.323 3.140 4.120 -1.095 0.000 0.247 171 V C 2.439 178.688 176.094 0.259 0.000 1.051 171 V CA 2.177 64.657 62.300 0.299 0.000 1.036 171 V CB -0.430 31.483 31.823 0.149 0.000 0.654 171 V HN 0.523 nan 8.190 nan 0.000 0.451 172 E N -0.164 120.120 120.200 0.141 0.000 2.150 172 E HA -0.183 3.509 4.350 -1.095 0.000 0.193 172 E C 2.155 178.852 176.600 0.161 0.000 0.985 172 E CA 1.520 57.998 56.400 0.131 0.000 0.814 172 E CB -0.102 29.616 29.700 0.031 0.000 0.752 172 E HN 0.625 nan 8.360 nan 0.000 0.466 173 T N 0.232 114.824 114.554 0.064 0.000 2.684 173 T HA -0.159 3.533 4.350 -1.095 0.000 0.267 173 T C 1.273 175.924 174.700 -0.081 0.000 1.036 173 T CA 1.477 63.533 62.100 -0.073 0.000 1.148 173 T CB -0.382 68.336 68.868 -0.249 0.000 0.863 173 T HN 0.182 nan 8.240 nan 0.000 0.436 174 F N -0.021 120.005 119.950 0.126 0.000 2.186 174 F HA 0.060 3.936 4.527 -1.085 0.000 0.299 174 F C 2.169 178.057 175.800 0.147 0.000 1.090 174 F CA 0.298 58.374 58.000 0.127 0.000 1.307 174 F CB -0.772 38.316 39.000 0.147 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 0.236 0.000 2.128 175 Y HA -0.259 3.632 4.550 -1.098 0.000 0.284 175 Y C 2.215 178.184 175.900 0.115 0.000 1.154 175 Y CA 1.820 60.018 58.100 0.165 0.000 1.149 175 Y CB -0.418 38.111 38.460 0.116 0.000 0.976 175 Y HN -0.070 nan 8.280 nan 0.000 0.505 176 K N -0.250 120.275 120.400 0.207 0.000 2.280 176 K HA -0.149 3.514 4.320 -1.095 0.000 0.202 176 K C 1.239 177.840 176.600 0.002 0.000 1.047 176 K CA 1.305 57.646 56.287 0.090 0.000 0.942 176 K CB -0.016 32.537 32.500 0.090 0.000 0.739 176 K HN 0.303 nan 8.250 nan 0.000 0.457 177 E N -0.797 119.416 120.200 0.023 0.000 2.463 177 E HA 0.069 3.762 4.350 -1.095 0.000 0.193 177 E C 0.944 177.557 176.600 0.023 0.000 1.041 177 E CA 0.343 56.756 56.400 0.021 0.000 0.879 177 E CB 1.161 30.886 29.700 0.042 0.000 0.997 177 E HN 0.477 nan 8.360 nan 0.000 0.478 178 G N 0.880 109.663 108.800 -0.028 0.000 2.296 178 G HA2 -0.226 3.077 3.960 -1.095 0.000 0.188 178 G HA3 -0.226 3.077 3.960 -1.095 0.000 0.188 178 G C 0.083 175.005 174.900 0.036 0.000 1.000 178 G CA -0.126 44.957 45.100 -0.028 0.000 0.672 178 G HN 0.229 nan 8.290 nan 0.000 0.483 179 L N 1.502 122.791 121.223 0.111 0.000 2.559 179 L HA 0.556 4.239 4.340 -1.095 0.000 0.274 179 L C 1.241 178.237 176.870 0.210 0.000 1.205 179 L CA 0.665 55.632 54.840 0.213 0.000 0.907 179 L CB 0.428 42.668 42.059 0.302 0.000 1.153 179 L HN 0.182 nan 8.230 nan 0.000 0.490 180 R N 4.654 125.340 120.500 0.310 0.000 2.541 180 R HA 0.319 4.002 4.340 -1.095 0.000 0.332 180 R C -0.642 175.870 176.300 0.353 0.000 0.951 180 R CA 0.034 56.343 56.100 0.349 0.000 1.136 180 R CB 0.096 30.635 30.300 0.398 0.000 1.449 180 R HN 0.740 nan 8.270 nan 0.000 0.531 181 M N 0.148 119.956 119.600 0.346 0.000 2.371 181 M HA 0.639 4.462 4.480 -1.095 0.000 0.287 181 M C -2.087 174.362 176.300 0.249 0.000 1.149 181 M CA -0.598 54.834 55.300 0.221 0.000 0.929 181 M CB 2.604 35.231 32.600 0.044 0.000 1.683 181 M HN -0.003 nan 8.290 nan 0.000 0.470 182 A N 2.792 125.769 122.820 0.260 0.000 2.517 182 A HA 0.817 4.480 4.320 -1.095 0.000 0.297 182 A C -0.841 176.999 177.584 0.426 0.000 1.050 182 A CA -0.402 51.844 52.037 0.348 0.000 0.694 182 A CB 1.634 20.895 19.000 0.435 0.000 1.277 182 A HN 0.995 nan 8.150 nan 0.000 0.400 183 G N 1.563 110.560 108.800 0.329 0.000 2.356 183 G HA2 0.613 3.916 3.960 -1.095 0.000 0.322 183 G HA3 0.613 3.916 3.960 -1.095 0.000 0.322 183 G C -1.520 173.413 174.900 0.055 0.000 1.125 183 G CA -1.569 43.681 45.100 0.250 0.000 0.885 183 G HN 0.403 nan 8.290 nan 0.000 0.467 184 P HA -0.010 nan 4.420 nan 0.000 0.222 184 P C 0.537 177.680 177.300 -0.260 0.000 1.153 184 P CA 0.617 63.348 63.100 -0.615 0.000 0.798 184 P CB 0.741 32.012 31.700 -0.715 0.000 0.796 185 V N -1.532 118.328 119.914 -0.090 0.000 3.159 185 V HA 0.379 3.842 4.120 -1.095 0.000 0.308 185 V C -0.150 175.993 176.094 0.082 0.000 1.190 185 V CA -0.960 61.334 62.300 -0.010 0.000 1.037 185 V CB 2.562 34.354 31.823 -0.052 0.000 1.060 185 V HN 0.055 nan 8.190 nan 0.000 0.437 186 H N 1.608 120.648 119.070 -0.050 0.000 3.892 186 H HA 0.283 4.244 4.556 -0.990 0.000 0.288 186 H C 0.677 175.974 175.328 -0.052 0.000 1.526 186 H CA 0.489 56.438 56.048 -0.164 0.000 1.387 186 H CB 1.036 30.760 29.762 -0.063 0.000 0.780 186 H HN 0.619 nan 8.280 nan 0.000 0.713 187 F N 1.104 120.739 119.950 -0.526 0.000 2.293 187 F HA 0.073 3.914 4.527 -1.143 0.000 0.300 187 F C 0.629 176.367 175.800 -0.103 0.000 1.086 187 F CA 1.062 58.896 58.000 -0.276 0.000 1.375 187 F CB 0.138 39.034 39.000 -0.173 0.000 1.045 187 F HN 0.145 nan 8.300 nan 0.000 0.516 188 R N 0.106 120.585 120.500 -0.035 0.000 2.854 188 R HA 0.244 3.927 4.340 -1.095 0.000 0.271 188 R C -0.442 175.800 176.300 -0.098 0.000 0.996 188 R CA -1.153 54.876 56.100 -0.118 0.000 0.961 188 R CB 0.791 31.071 30.300 -0.033 0.000 1.182 188 R HN -0.048 nan 8.270 nan 0.000 0.479 189 N N 1.696 120.336 118.700 -0.100 0.000 2.381 189 N HA -0.010 4.073 4.740 -1.095 0.000 0.241 189 N C -0.353 175.164 175.510 0.012 0.000 1.279 189 N CA 0.369 53.402 53.050 -0.028 0.000 0.896 189 N CB 0.253 38.714 38.487 -0.043 0.000 1.118 189 N HN 0.602 nan 8.380 nan 0.000 0.438 190 N N -1.213 117.559 118.700 0.120 0.000 3.343 190 N HA 0.046 4.129 4.740 -1.095 0.000 0.330 190 N C 0.460 176.178 175.510 0.346 0.000 1.560 190 N CA -0.570 52.570 53.050 0.150 0.000 0.752 190 N CB 0.201 38.740 38.487 0.087 0.000 1.863 190 N HN 0.386 nan 8.380 nan 0.000 0.636 191 Q N -0.414 119.583 119.800 0.327 0.000 2.436 191 Q HA 0.069 3.752 4.340 -1.095 0.000 0.209 191 Q C 0.685 176.653 176.000 -0.052 0.000 0.965 191 Q CA 1.239 57.212 55.803 0.282 0.000 0.910 191 Q CB -0.311 28.582 28.738 0.259 0.000 0.980 191 Q HN 0.749 nan 8.270 nan 0.000 0.491 192 L N -0.514 120.665 121.223 -0.072 0.000 2.388 192 L HA 0.481 4.164 4.340 -1.095 0.000 0.209 192 L C 1.066 177.815 176.870 -0.201 0.000 1.061 192 L CA 0.555 55.275 54.840 -0.201 0.000 0.834 192 L CB 0.259 42.161 42.059 -0.261 0.000 1.029 192 L HN 0.223 nan 8.230 nan 0.000 0.473 193 A N -1.265 121.506 122.820 -0.083 0.000 2.540 193 A HA 0.474 4.137 4.320 -1.095 0.000 0.291 193 A C -1.793 175.881 177.584 0.151 0.000 1.083 193 A CA -0.732 51.287 52.037 -0.029 0.000 0.650 193 A CB 0.827 19.651 19.000 -0.294 0.000 1.292 193 A HN -0.074 nan 8.150 nan 0.000 0.435 194 D N 1.150 121.611 120.400 0.101 0.000 2.302 194 D HA 0.475 4.458 4.640 -1.095 0.000 0.248 194 D C 0.197 176.450 176.300 -0.079 0.000 1.094 194 D CA 0.494 54.511 54.000 0.028 0.000 0.897 194 D CB 1.722 42.516 40.800 -0.009 0.000 1.200 194 D HN 0.452 nan 8.370 nan 0.000 0.429 195 S N -0.278 115.357 115.700 -0.108 0.000 2.646 195 S HA 0.212 4.025 4.470 -1.095 0.000 0.276 195 S C 1.268 175.753 174.600 -0.191 0.000 1.222 195 S CA -0.464 57.645 58.200 -0.152 0.000 1.014 195 S CB 0.933 64.012 63.200 -0.201 0.000 0.991 195 S HN 0.383 nan 8.310 nan 0.000 0.533 196 S N 1.065 116.644 115.700 -0.202 0.000 2.527 196 S HA -0.011 3.802 4.470 -1.095 0.000 0.222 196 S C 1.156 175.586 174.600 -0.283 0.000 0.985 196 S CA 0.857 58.926 58.200 -0.218 0.000 0.921 196 S CB -0.569 62.508 63.200 -0.206 0.000 0.772 196 S HN 0.892 nan 8.310 nan 0.000 0.529 197 T N -1.662 112.657 114.554 -0.393 0.000 3.182 197 T HA 0.238 3.931 4.350 -1.095 0.000 0.277 197 T C -0.171 174.087 174.700 -0.738 0.000 1.013 197 T CA -0.514 61.241 62.100 -0.575 0.000 0.900 197 T CB -0.094 68.320 68.868 -0.756 0.000 1.098 197 T HN 0.175 nan 8.240 nan 0.000 0.543 198 D N 2.907 123.007 120.400 -0.500 0.000 2.371 198 D HA 0.163 4.146 4.640 -1.095 0.000 0.256 198 D C -1.466 174.678 176.300 -0.259 0.000 1.193 198 D CA -1.727 52.040 54.000 -0.389 0.000 0.881 198 D CB 1.893 42.540 40.800 -0.254 0.000 1.143 198 D HN 0.046 nan 8.370 nan 0.000 0.473 199 P HA -0.104 nan 4.420 nan 0.000 0.221 199 P C 0.868 178.110 177.300 -0.097 0.000 1.145 199 P CA 0.861 63.900 63.100 -0.102 0.000 0.795 199 P CB 0.362 32.047 31.700 -0.024 0.000 0.775 200 K N -0.962 119.374 120.400 -0.108 0.000 2.444 200 K HA 0.243 3.906 4.320 -1.095 0.000 0.193 200 K C 1.275 177.804 176.600 -0.119 0.000 1.024 200 K CA 0.684 56.910 56.287 -0.103 0.000 1.077 200 K CB -0.326 32.113 32.500 -0.103 0.000 0.833 200 K HN 0.215 nan 8.250 nan 0.000 0.517 201 G N 1.683 110.402 108.800 -0.135 0.000 2.627 201 G HA2 -0.254 3.049 3.960 -1.095 0.000 0.214 201 G HA3 -0.254 3.049 3.960 -1.095 0.000 0.214 201 G C -1.044 173.767 174.900 -0.148 0.000 1.331 201 G CA -0.735 44.284 45.100 -0.135 0.000 0.891 201 G HN 0.175 nan 8.290 nan 0.000 0.539 202 K N -0.060 120.258 120.400 -0.137 0.000 2.126 202 K HA 0.646 4.309 4.320 -1.095 0.000 0.257 202 K C 1.377 177.860 176.600 -0.197 0.000 1.007 202 K CA 0.187 56.389 56.287 -0.141 0.000 0.928 202 K CB 1.271 33.711 32.500 -0.100 0.000 1.013 202 K HN 0.745 nan 8.250 nan 0.000 0.473 203 I N -4.057 116.344 120.570 -0.282 0.000 4.770 203 I HA 0.199 3.712 4.170 -1.095 0.000 0.327 203 I C 0.660 176.451 176.117 -0.543 0.000 1.271 203 I CA -0.380 60.620 61.300 -0.501 0.000 1.320 203 I CB 0.272 37.813 38.000 -0.765 0.000 1.319 203 I HN 0.567 nan 8.210 nan 0.000 0.462 204 W N 1.608 122.890 121.300 -0.031 0.000 2.993 204 W HA 0.365 4.360 4.660 -1.108 0.000 0.290 204 W C 0.281 176.791 176.519 -0.014 0.000 1.203 204 W CA -0.335 57.003 57.345 -0.011 0.000 1.582 204 W CB 0.356 29.816 29.460 0.000 0.000 1.033 204 W HN -0.022 nan 8.180 nan 0.000 0.594 205 N N 0.973 119.755 118.700 0.136 0.000 2.756 205 N HA -0.128 3.955 4.740 -1.095 0.000 0.248 205 N C 0.216 175.777 175.510 0.086 0.000 1.062 205 N CA 1.664 54.756 53.050 0.070 0.000 0.696 205 N CB -1.398 37.124 38.487 0.058 0.000 0.946 205 N HN 0.482 nan 8.380 nan 0.000 0.548 206 G N -1.141 107.709 108.800 0.082 0.000 2.254 206 G HA2 -0.147 3.156 3.960 -1.095 0.000 0.193 206 G HA3 -0.147 3.156 3.960 -1.095 0.000 0.193 206 G C -1.096 173.806 174.900 0.004 0.000 1.233 206 G CA -0.453 44.650 45.100 0.005 0.000 1.290 206 G HN 0.113 nan 8.290 nan 0.000 0.517 207 Y N 2.202 122.527 120.300 0.043 0.000 2.301 207 Y HA 0.563 4.465 4.550 -1.079 0.000 0.325 207 Y C 1.435 177.236 175.900 -0.165 0.000 1.203 207 Y CA 0.301 58.365 58.100 -0.060 0.000 1.255 207 Y CB 1.587 40.027 38.460 -0.033 0.000 1.232 207 Y HN 0.795 nan 8.280 nan 0.000 0.501 208 S N 2.255 117.718 115.700 -0.395 0.000 2.655 208 S HA 0.267 4.080 4.470 -1.095 0.000 0.265 208 S C -2.057 172.319 174.600 -0.372 0.000 1.240 208 S CA -1.108 56.563 58.200 -0.882 0.000 0.986 208 S CB 1.260 63.184 63.200 -2.127 0.000 0.985 208 S HN 0.425 nan 8.310 nan 0.000 0.562 209 P HA -0.062 nan 4.420 nan 0.000 0.216 209 P C 1.638 178.854 177.300 -0.140 0.000 1.150 209 P CA 0.499 63.517 63.100 -0.137 0.000 0.837 209 P CB -0.044 31.610 31.700 -0.078 0.000 0.786 210 L N -0.408 120.694 121.223 -0.202 0.000 2.083 210 L HA -0.002 3.681 4.340 -1.095 0.000 0.209 210 L C 2.170 179.002 176.870 -0.063 0.000 1.083 210 L CA 2.221 56.987 54.840 -0.123 0.000 0.752 210 L CB -1.572 40.399 42.059 -0.146 0.000 0.899 210 L HN -0.065 nan 8.230 nan 0.000 0.433 211 G N -0.493 108.239 108.800 -0.113 0.000 2.422 211 G HA2 -0.201 3.102 3.960 -1.095 0.000 0.218 211 G HA3 -0.201 3.102 3.960 -1.095 0.000 0.218 211 G C 1.572 176.438 174.900 -0.058 0.000 1.140 211 G CA 0.973 46.102 45.100 0.048 0.000 0.775 211 G HN 0.439 nan 8.290 nan 0.000 0.545 212 L N -0.406 120.731 121.223 -0.143 0.000 2.093 212 L HA -0.014 3.668 4.340 -1.095 0.000 0.208 212 L C 3.134 179.915 176.870 -0.148 0.000 1.085 212 L CA 0.893 55.593 54.840 -0.234 0.000 0.755 212 L CB -0.311 41.673 42.059 -0.125 0.000 0.904 212 L HN 0.143 nan 8.230 nan 0.000 0.435 213 R N -1.066 119.395 120.500 -0.065 0.000 2.115 213 R HA -0.203 3.480 4.340 -1.095 0.000 0.230 213 R C 2.096 178.389 176.300 -0.011 0.000 1.111 213 R CA 1.654 57.730 56.100 -0.040 0.000 0.976 213 R CB -0.374 29.914 30.300 -0.019 0.000 0.870 213 R HN 0.430 nan 8.270 nan 0.000 0.445 214 W N 1.489 122.709 121.300 -0.133 0.000 2.381 214 W HA -0.165 3.844 4.660 -1.085 0.000 0.301 214 W C 1.816 178.268 176.519 -0.111 0.000 1.205 214 W CA 1.117 58.410 57.345 -0.087 0.000 1.285 214 W CB -0.317 29.115 29.460 -0.047 0.000 1.133 214 W HN 0.025 nan 8.180 nan 0.000 0.521 215 L N 1.211 122.374 121.223 -0.100 0.000 2.042 215 L HA -0.139 3.543 4.340 -1.095 0.000 0.210 215 L C 2.452 179.106 176.870 -0.360 0.000 1.076 215 L CA 2.348 56.974 54.840 -0.357 0.000 0.749 215 L CB -0.931 40.893 42.059 -0.393 0.000 0.893 215 L HN 0.076 nan 8.230 nan 0.000 0.432 216 A N -0.443 122.230 122.820 -0.246 0.000 1.933 216 A HA -0.264 3.399 4.320 -1.095 0.000 0.218 216 A C 2.132 179.607 177.584 -0.183 0.000 1.175 216 A CA 1.822 53.754 52.037 -0.176 0.000 0.628 216 A CB -0.603 18.328 19.000 -0.115 0.000 0.814 216 A HN 0.579 nan 8.150 nan 0.000 0.444 217 E N 0.136 120.194 120.200 -0.237 0.000 2.107 217 E HA 0.020 3.713 4.350 -1.095 0.000 0.191 217 E C 1.998 178.416 176.600 -0.303 0.000 0.982 217 E CA 1.346 57.609 56.400 -0.230 0.000 0.809 217 E CB -0.427 29.153 29.700 -0.201 0.000 0.756 217 E HN 0.455 nan 8.360 nan 0.000 0.459 218 A N 0.771 123.285 122.820 -0.509 0.000 1.902 218 A HA -0.211 3.452 4.320 -1.095 0.000 0.217 218 A C 2.033 179.473 177.584 -0.240 0.000 1.181 218 A CA 1.748 53.499 52.037 -0.476 0.000 0.623 218 A CB -0.751 17.757 19.000 -0.820 0.000 0.818 218 A HN 0.254 nan 8.150 nan 0.000 0.443 219 N N -0.411 118.164 118.700 -0.207 0.000 2.084 219 N HA -0.168 3.914 4.740 -1.095 0.000 0.190 219 N C 1.855 177.429 175.510 0.108 0.000 1.030 219 N CA 1.536 54.552 53.050 -0.056 0.000 0.849 219 N CB -0.504 37.911 38.487 -0.120 0.000 1.012 219 N HN 0.610 nan 8.380 nan 0.000 0.423 220 R N 0.684 121.201 120.500 0.029 0.000 2.091 220 R HA -0.020 3.662 4.340 -1.095 0.000 0.238 220 R C 1.997 178.230 176.300 -0.113 0.000 1.136 220 R CA 1.016 57.112 56.100 -0.008 0.000 0.959 220 R CB -0.224 30.038 30.300 -0.065 0.000 0.856 220 R HN 0.200 nan 8.270 nan 0.000 0.437 221 L N -1.109 120.001 121.223 -0.188 0.000 2.240 221 L HA 0.111 3.794 4.340 -1.095 0.000 0.211 221 L C 1.239 177.957 176.870 -0.253 0.000 1.106 221 L CA 0.828 55.442 54.840 -0.378 0.000 0.793 221 L CB 0.123 41.868 42.059 -0.522 0.000 0.927 221 L HN 0.641 nan 8.230 nan 0.000 0.446 222 G N 0.510 109.284 108.800 -0.043 0.000 2.141 222 G HA2 -0.210 3.093 3.960 -1.095 0.000 0.195 222 G HA3 -0.210 3.093 3.960 -1.095 0.000 0.195 222 G C 0.022 175.021 174.900 0.165 0.000 1.012 222 G CA -0.529 44.627 45.100 0.093 0.000 0.696 222 G HN 0.189 nan 8.290 nan 0.000 0.508 223 I N 1.065 121.702 120.570 0.111 0.000 2.365 223 I HA 0.316 3.829 4.170 -1.095 0.000 0.291 223 I C 1.015 177.179 176.117 0.079 0.000 1.004 223 I CA -0.985 60.406 61.300 0.152 0.000 1.311 223 I CB 1.606 39.684 38.000 0.131 0.000 1.401 223 I HN -0.112 nan 8.210 nan 0.000 0.491 224 V N 7.616 127.591 119.914 0.103 0.000 2.521 224 V HA 0.099 3.562 4.120 -1.095 0.000 0.286 224 V C 0.505 176.642 176.094 0.072 0.000 1.034 224 V CA -0.076 62.256 62.300 0.054 0.000 1.045 224 V CB 0.590 32.418 31.823 0.010 0.000 0.974 224 V HN 0.429 nan 8.190 nan 0.000 0.480 225 I N 4.428 125.038 120.570 0.067 0.000 2.416 225 I HA 0.181 3.694 4.170 -1.095 0.000 0.288 225 I C 0.102 176.312 176.117 0.155 0.000 1.051 225 I CA 0.066 61.461 61.300 0.159 0.000 1.375 225 I CB 0.798 38.891 38.000 0.156 0.000 1.407 225 I HN 0.590 nan 8.210 nan 0.000 0.516 226 D N 6.230 126.758 120.400 0.212 0.000 2.392 226 D HA 0.199 4.182 4.640 -1.095 0.000 0.228 226 D C 0.600 176.984 176.300 0.141 0.000 1.074 226 D CA -0.591 53.497 54.000 0.147 0.000 0.838 226 D CB 1.695 42.593 40.800 0.164 0.000 1.067 226 D HN 0.315 nan 8.370 nan 0.000 0.511 227 V N 1.289 121.247 119.914 0.073 0.000 3.623 227 V HA 0.226 3.689 4.120 -1.095 0.000 0.271 227 V C 0.675 176.744 176.094 -0.042 0.000 1.248 227 V CA -0.294 62.020 62.300 0.025 0.000 1.156 227 V CB -0.656 31.168 31.823 0.002 0.000 0.870 227 V HN 0.348 nan 8.190 nan 0.000 0.453 228 S N 1.574 117.233 115.700 -0.068 0.000 2.525 228 S HA 0.277 4.090 4.470 -1.095 0.000 0.285 228 S C 0.818 175.337 174.600 -0.134 0.000 1.283 228 S CA 0.565 58.618 58.200 -0.245 0.000 1.072 228 S CB -0.368 62.556 63.200 -0.460 0.000 0.867 228 S HN 0.819 nan 8.310 nan 0.000 0.492 229 H N -1.638 117.295 119.070 -0.229 0.000 4.345 229 H HA -0.164 4.226 4.556 -0.277 0.000 0.114 229 H C 0.522 175.743 175.328 -0.178 0.000 0.634 229 H CA 0.921 56.849 56.048 -0.200 0.000 1.188 229 H CB -1.540 28.151 29.762 -0.119 0.000 0.541 229 H HN 0.722 nan 8.280 nan 0.000 0.669 230 A N 1.834 124.622 122.820 -0.053 0.000 2.332 230 A HA 0.513 4.176 4.320 -1.095 0.000 0.258 230 A C 1.095 178.594 177.584 -0.141 0.000 1.087 230 A CA 0.473 52.444 52.037 -0.110 0.000 0.802 230 A CB 0.449 19.369 19.000 -0.134 0.000 1.042 230 A HN 0.519 nan 8.150 nan 0.000 0.489 231 S N 0.434 116.043 115.700 -0.152 0.000 2.608 231 S HA 0.104 3.917 4.470 -1.095 0.000 0.261 231 S C 0.305 174.828 174.600 -0.127 0.000 1.314 231 S CA 0.143 58.258 58.200 -0.142 0.000 0.992 231 S CB 0.485 63.608 63.200 -0.128 0.000 0.935 231 S HN 0.602 nan 8.310 nan 0.000 0.564 232 D N 0.757 121.091 120.400 -0.110 0.000 2.178 232 D HA -0.092 3.891 4.640 -1.095 0.000 0.201 232 D C 1.291 177.548 176.300 -0.072 0.000 0.980 232 D CA 1.199 55.146 54.000 -0.088 0.000 0.842 232 D CB -0.407 40.345 40.800 -0.080 0.000 0.948 232 D HN 0.599 nan 8.370 nan 0.000 0.472 233 D N 0.216 120.573 120.400 -0.072 0.000 2.144 233 D HA -0.098 3.884 4.640 -1.095 0.000 0.199 233 D C 2.285 178.546 176.300 -0.065 0.000 0.984 233 D CA 0.420 54.391 54.000 -0.049 0.000 0.834 233 D CB -0.102 40.677 40.800 -0.034 0.000 0.955 233 D HN 0.096 nan 8.370 nan 0.000 0.465 234 V N 0.761 120.586 119.914 -0.148 0.000 2.358 234 V HA -0.191 3.272 4.120 -1.095 0.000 0.246 234 V C 2.679 178.712 176.094 -0.101 0.000 1.047 234 V CA 0.898 63.030 62.300 -0.280 0.000 1.035 234 V CB -0.384 31.168 31.823 -0.451 0.000 0.658 234 V HN 0.045 nan 8.190 nan 0.000 0.452 235 V N 0.378 120.250 119.914 -0.071 0.000 2.261 235 V HA -0.273 3.190 4.120 -1.095 0.000 0.246 235 V C 2.324 178.426 176.094 0.013 0.000 1.047 235 V CA 2.313 64.600 62.300 -0.022 0.000 1.015 235 V CB -0.734 31.063 31.823 -0.044 0.000 0.642 235 V HN 0.560 nan 8.190 nan 0.000 0.446 236 D N -0.315 120.086 120.400 0.002 0.000 2.123 236 D HA -0.196 3.787 4.640 -1.095 0.000 0.196 236 D C 2.322 178.652 176.300 0.050 0.000 0.992 236 D CA 1.360 55.370 54.000 0.016 0.000 0.833 236 D CB -0.284 40.519 40.800 0.005 0.000 0.954 236 D HN 0.553 nan 8.370 nan 0.000 0.455 237 Q N 0.237 120.090 119.800 0.089 0.000 2.172 237 Q HA -0.018 3.665 4.340 -1.095 0.000 0.200 237 Q C 2.293 178.405 176.000 0.187 0.000 0.964 237 Q CA 0.848 56.743 55.803 0.154 0.000 0.855 237 Q CB 0.044 28.937 28.738 0.259 0.000 0.918 237 Q HN 0.101 nan 8.270 nan 0.000 0.444 238 S N 0.385 116.227 115.700 0.237 0.000 2.356 238 S HA -0.114 3.699 4.470 -1.095 0.000 0.223 238 S C 2.139 176.790 174.600 0.084 0.000 1.032 238 S CA 1.122 59.452 58.200 0.216 0.000 1.005 238 S CB -0.169 63.171 63.200 0.233 0.000 0.867 238 S HN 0.144 nan 8.310 nan 0.000 0.449 239 V N 1.905 121.853 119.914 0.056 0.000 2.358 239 V HA -0.153 3.310 4.120 -1.095 0.000 0.246 239 V C 2.604 178.701 176.094 0.005 0.000 1.047 239 V CA 1.663 63.974 62.300 0.018 0.000 1.035 239 V CB -1.127 30.702 31.823 0.009 0.000 0.658 239 V HN 0.534 nan 8.190 nan 0.000 0.452 240 A N -0.585 122.246 122.820 0.017 0.000 1.930 240 A HA -0.043 3.620 4.320 -1.095 0.000 0.217 240 A C 2.124 179.702 177.584 -0.011 0.000 1.175 240 A CA 1.586 53.626 52.037 0.005 0.000 0.627 240 A CB -0.288 18.721 19.000 0.016 0.000 0.815 240 A HN 0.526 nan 8.150 nan 0.000 0.443 241 L N -1.404 119.814 121.223 -0.008 0.000 2.470 241 L HA 0.135 3.818 4.340 -1.095 0.000 0.219 241 L C 1.346 178.164 176.870 -0.087 0.000 1.071 241 L CA 0.098 54.912 54.840 -0.044 0.000 0.850 241 L CB -0.089 41.944 42.059 -0.044 0.000 1.040 241 L HN 0.274 nan 8.230 nan 0.000 0.475 242 S N 0.533 116.187 115.700 -0.077 0.000 2.549 242 S HA 0.013 3.826 4.470 -1.095 0.000 0.286 242 S C 1.166 175.647 174.600 -0.198 0.000 1.314 242 S CA -0.306 57.816 58.200 -0.129 0.000 1.062 242 S CB 0.553 63.707 63.200 -0.077 0.000 0.865 242 S HN 0.093 nan 8.310 nan 0.000 0.498 243 K N 2.263 122.454 120.400 -0.348 0.000 2.459 243 K HA 0.270 3.932 4.320 -1.095 0.000 0.193 243 K C 0.469 176.788 176.600 -0.469 0.000 1.030 243 K CA 0.346 56.295 56.287 -0.562 0.000 1.026 243 K CB -0.153 31.581 32.500 -1.278 0.000 0.809 243 K HN 0.592 nan 8.250 nan 0.000 0.504 244 A N 1.437 124.088 122.820 -0.281 0.000 2.527 244 A HA 0.618 4.280 4.320 -1.095 0.000 0.293 244 A C -2.821 174.719 177.584 -0.073 0.000 1.117 244 A CA -1.621 50.333 52.037 -0.137 0.000 0.723 244 A CB 1.198 20.151 19.000 -0.078 0.000 1.313 244 A HN -0.174 nan 8.150 nan 0.000 0.411 245 P HA 0.332 nan 4.420 nan 0.000 0.269 245 P C -0.382 176.910 177.300 -0.013 0.000 1.209 245 P CA 0.176 63.264 63.100 -0.020 0.000 0.776 245 P CB 0.324 32.019 31.700 -0.008 0.000 0.876 246 I N 0.152 120.718 120.570 -0.006 0.000 3.217 246 I HA 0.705 4.218 4.170 -1.095 0.000 0.308 246 I C -0.495 175.620 176.117 -0.003 0.000 1.091 246 I CA -1.178 60.127 61.300 0.008 0.000 1.013 246 I CB 1.939 39.958 38.000 0.032 0.000 1.250 246 I HN 0.213 nan 8.210 nan 0.000 0.496 247 I N 0.791 121.362 120.570 0.000 0.000 3.095 247 I HA 0.682 4.195 4.170 -1.095 0.000 0.310 247 I C -1.284 174.825 176.117 -0.014 0.000 1.196 247 I CA -0.973 60.314 61.300 -0.021 0.000 0.985 247 I CB 2.349 40.316 38.000 -0.054 0.000 1.250 247 I HN 0.845 nan 8.210 nan 0.000 0.446 248 A N 2.721 125.522 122.820 -0.032 0.000 2.431 248 A HA 0.400 4.063 4.320 -1.095 0.000 0.318 248 A C 0.665 178.234 177.584 -0.026 0.000 1.330 248 A CA 0.075 52.083 52.037 -0.048 0.000 0.804 248 A CB 0.524 19.476 19.000 -0.080 0.000 1.135 248 A HN 0.830 nan 8.150 nan 0.000 0.483 249 S N 1.395 117.116 115.700 0.034 0.000 2.440 249 S HA -0.135 3.678 4.470 -1.095 0.000 0.238 249 S C 0.744 175.463 174.600 0.199 0.000 1.010 249 S CA 1.582 59.851 58.200 0.115 0.000 0.972 249 S CB -0.445 62.882 63.200 0.212 0.000 0.774 249 S HN 1.238 nan 8.310 nan 0.000 0.501 250 H N -1.344 117.647 119.070 -0.133 0.000 3.124 250 H HA 0.683 4.639 4.556 -1.001 0.000 0.328 250 H C -1.352 173.885 175.328 -0.151 0.000 1.478 250 H CA -0.726 55.236 56.048 -0.142 0.000 1.627 250 H CB -0.326 29.305 29.762 -0.218 0.000 2.050 250 H HN 0.110 nan 8.280 nan 0.000 0.641 251 S N 0.598 116.213 115.700 -0.142 0.000 2.720 251 S HA 0.930 4.743 4.470 -1.095 0.000 0.287 251 S C 0.194 174.730 174.600 -0.107 0.000 1.168 251 S CA -0.280 57.812 58.200 -0.179 0.000 0.832 251 S CB 2.453 65.530 63.200 -0.206 0.000 1.166 251 S HN 0.918 nan 8.310 nan 0.000 0.493 252 G N 0.550 109.291 108.800 -0.099 0.000 2.866 252 G HA2 0.763 4.066 3.960 -1.095 0.000 0.289 252 G HA3 0.763 4.066 3.960 -1.095 0.000 0.289 252 G C -3.365 171.493 174.900 -0.071 0.000 1.396 252 G CA -1.459 43.593 45.100 -0.080 0.000 0.848 252 G HN 0.452 nan 8.290 nan 0.000 0.515 253 P HA 0.320 nan 4.420 nan 0.000 0.296 253 P C 0.029 177.264 177.300 -0.109 0.000 1.306 253 P CA -0.447 62.603 63.100 -0.082 0.000 0.818 253 P CB 2.730 34.378 31.700 -0.086 0.000 0.969 254 K N 2.409 122.750 120.400 -0.098 0.000 2.209 254 K HA -0.112 3.551 4.320 -1.095 0.000 0.204 254 K C 1.941 178.454 176.600 -0.145 0.000 1.048 254 K CA 1.578 57.803 56.287 -0.103 0.000 0.940 254 K CB -0.405 32.035 32.500 -0.100 0.000 0.729 254 K HN 0.492 nan 8.250 nan 0.000 0.451 255 A N 0.823 123.509 122.820 -0.224 0.000 1.978 255 A HA -0.139 3.524 4.320 -1.095 0.000 0.220 255 A C 2.243 179.654 177.584 -0.289 0.000 1.170 255 A CA 1.517 53.367 52.037 -0.313 0.000 0.636 255 A CB -0.361 18.260 19.000 -0.632 0.000 0.810 255 A HN 0.089 nan 8.150 nan 0.000 0.448 256 V N -3.073 116.676 119.914 -0.275 0.000 2.500 256 V HA 0.064 3.527 4.120 -1.095 0.000 0.243 256 V C 0.627 176.748 176.094 0.045 0.000 1.039 256 V CA 1.193 63.414 62.300 -0.132 0.000 1.053 256 V CB -0.340 31.403 31.823 -0.134 0.000 0.695 256 V HN 0.576 nan 8.190 nan 0.000 0.463 257 Y N 0.426 120.664 120.300 -0.104 0.000 2.330 257 Y HA 0.464 4.349 4.550 -1.108 0.000 0.324 257 Y C -1.008 174.881 175.900 -0.017 0.000 1.093 257 Y CA -1.978 56.097 58.100 -0.042 0.000 1.103 257 Y CB 1.314 39.765 38.460 -0.015 0.000 1.183 257 Y HN 0.107 nan 8.280 nan 0.000 0.433 258 D N 4.874 124.988 120.400 -0.477 0.000 2.383 258 D HA 0.134 4.117 4.640 -1.095 0.000 0.245 258 D C -0.968 175.094 176.300 -0.397 0.000 1.263 258 D CA 0.904 54.690 54.000 -0.357 0.000 0.936 258 D CB -0.122 40.508 40.800 -0.283 0.000 1.053 258 D HN 0.583 nan 8.370 nan 0.000 0.507 259 H N 3.163 122.055 119.070 -0.297 0.000 2.894 259 H HA 0.260 4.140 4.556 -1.127 0.000 0.367 259 H C -2.227 172.987 175.328 -0.189 0.000 1.144 259 H CA -1.792 54.138 56.048 -0.197 0.000 1.180 259 H CB 2.377 32.137 29.762 -0.004 0.000 1.758 259 H HN 0.095 nan 8.280 nan 0.000 0.541 260 P HA -0.125 nan 4.420 nan 0.000 0.218 260 P C 1.280 178.494 177.300 -0.143 0.000 1.146 260 P CA 1.060 64.013 63.100 -0.245 0.000 0.813 260 P CB 0.252 31.745 31.700 -0.345 0.000 0.778 261 R N -1.009 119.513 120.500 0.037 0.000 2.307 261 R HA 0.067 3.749 4.340 -1.095 0.000 0.199 261 R C 0.360 176.508 176.300 -0.253 0.000 1.000 261 R CA 0.534 56.463 56.100 -0.286 0.000 1.023 261 R CB -0.528 29.230 30.300 -0.904 0.000 0.908 261 R HN 0.169 nan 8.270 nan 0.000 0.473 262 N N -0.647 117.984 118.700 -0.114 0.000 2.471 262 N HA 0.328 4.411 4.740 -1.095 0.000 0.288 262 N C -0.999 174.450 175.510 -0.103 0.000 1.220 262 N CA -0.527 52.465 53.050 -0.098 0.000 0.893 262 N CB 1.309 39.777 38.487 -0.031 0.000 1.256 262 N HN -0.047 nan 8.380 nan 0.000 0.534 263 L N 0.566 121.736 121.223 -0.090 0.000 2.334 263 L HA 0.371 4.054 4.340 -1.095 0.000 0.273 263 L C 0.388 177.223 176.870 -0.058 0.000 1.013 263 L CA -1.067 53.726 54.840 -0.078 0.000 0.816 263 L CB 1.396 43.411 42.059 -0.073 0.000 1.278 263 L HN 0.547 nan 8.230 nan 0.000 0.431 264 D N 0.104 120.471 120.400 -0.054 0.000 2.358 264 D HA -0.008 3.974 4.640 -1.095 0.000 0.244 264 D C -0.145 176.150 176.300 -0.009 0.000 1.163 264 D CA -0.491 53.486 54.000 -0.038 0.000 0.945 264 D CB 1.344 42.118 40.800 -0.043 0.000 1.152 264 D HN 0.443 nan 8.370 nan 0.000 0.451 265 D N 0.750 121.162 120.400 0.021 0.000 2.123 265 D HA -0.156 3.826 4.640 -1.095 0.000 0.196 265 D C 2.015 178.317 176.300 0.002 0.000 0.992 265 D CA 1.968 55.992 54.000 0.040 0.000 0.833 265 D CB -0.556 40.281 40.800 0.062 0.000 0.954 265 D HN 0.606 nan 8.370 nan 0.000 0.455 266 A N 1.028 123.843 122.820 -0.008 0.000 1.883 266 A HA -0.214 3.449 4.320 -1.095 0.000 0.217 266 A C 2.183 179.756 177.584 -0.020 0.000 1.186 266 A CA 1.433 53.461 52.037 -0.016 0.000 0.624 266 A CB -0.425 18.564 19.000 -0.018 0.000 0.822 266 A HN 0.144 nan 8.150 nan 0.000 0.444 267 R N -0.756 119.730 120.500 -0.024 0.000 2.115 267 R HA 0.066 3.749 4.340 -1.095 0.000 0.226 267 R C 2.057 178.340 176.300 -0.028 0.000 1.100 267 R CA 1.022 57.105 56.100 -0.028 0.000 0.980 267 R CB -0.460 29.817 30.300 -0.038 0.000 0.875 267 R HN 0.509 nan 8.270 nan 0.000 0.445 268 L N 0.904 122.112 121.223 -0.025 0.000 2.017 268 L HA -0.209 3.474 4.340 -1.095 0.000 0.208 268 L C 2.676 179.528 176.870 -0.029 0.000 1.073 268 L CA 1.520 56.344 54.840 -0.027 0.000 0.745 268 L CB -0.412 41.638 42.059 -0.014 0.000 0.894 268 L HN 0.148 nan 8.230 nan 0.000 0.432 269 K N 0.537 120.922 120.400 -0.026 0.000 2.097 269 K HA -0.229 3.434 4.320 -1.095 0.000 0.205 269 K C 2.252 178.839 176.600 -0.023 0.000 1.050 269 K CA 1.332 57.602 56.287 -0.027 0.000 0.938 269 K CB 0.027 32.512 32.500 -0.026 0.000 0.718 269 K HN 0.090 nan 8.250 nan 0.000 0.442 270 K N 0.836 121.224 120.400 -0.021 0.000 2.032 270 K HA -0.152 3.511 4.320 -1.095 0.000 0.209 270 K C 2.036 178.626 176.600 -0.017 0.000 1.048 270 K CA 1.677 57.954 56.287 -0.017 0.000 0.927 270 K CB -0.134 32.357 32.500 -0.016 0.000 0.712 270 K HN 0.165 nan 8.250 nan 0.000 0.441 271 I N 0.882 121.440 120.570 -0.020 0.000 2.179 271 I HA -0.269 3.243 4.170 -1.095 0.000 0.242 271 I C 2.526 178.631 176.117 -0.020 0.000 1.088 271 I CA 1.253 62.542 61.300 -0.019 0.000 1.357 271 I CB -0.373 37.612 38.000 -0.025 0.000 1.051 271 I HN 0.266 nan 8.210 nan 0.000 0.409 272 A N 0.438 123.243 122.820 -0.024 0.000 1.877 272 A HA -0.232 3.431 4.320 -1.095 0.000 0.216 272 A C 1.909 179.482 177.584 -0.018 0.000 1.186 272 A CA 1.987 54.009 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 0.344 nan 8.150 nan 0.000 0.443 273 D N -0.008 120.382 120.400 -0.017 0.000 2.309 273 D HA 0.008 3.990 4.640 -1.095 0.000 0.212 273 D C 1.597 177.890 176.300 -0.012 0.000 0.968 273 D CA 1.216 55.208 54.000 -0.014 0.000 0.882 273 D CB -0.164 40.628 40.800 -0.014 0.000 0.918 273 D HN 0.453 nan 8.370 nan 0.000 0.503 274 A N -0.651 122.161 122.820 -0.013 0.000 2.345 274 A HA 0.493 4.156 4.320 -1.095 0.000 0.225 274 A C 1.678 179.255 177.584 -0.013 0.000 1.243 274 A CA 0.707 52.736 52.037 -0.014 0.000 0.875 274 A CB 0.023 19.013 19.000 -0.016 0.000 0.929 274 A HN 0.188 nan 8.150 nan 0.000 0.502 275 G N -1.826 106.968 108.800 -0.010 0.000 2.175 275 G HA2 -0.067 3.235 3.960 -1.095 0.000 0.244 275 G HA3 -0.067 3.235 3.960 -1.095 0.000 0.244 275 G C 0.778 175.673 174.900 -0.008 0.000 0.982 275 G CA 0.300 45.397 45.100 -0.006 0.000 0.641 275 G HN 1.303 nan 8.290 nan 0.000 0.527 276 G N -0.573 108.219 108.800 -0.013 0.000 2.510 276 G HA2 0.930 4.232 3.960 -1.095 0.000 0.280 276 G HA3 0.930 4.232 3.960 -1.095 0.000 0.280 276 G C 0.030 174.916 174.900 -0.023 0.000 1.386 276 G CA 0.481 45.571 45.100 -0.017 0.000 1.047 276 G HN 1.731 nan 8.290 nan 0.000 0.527 277 A N -1.671 121.131 122.820 -0.030 0.000 2.610 277 A HA 0.647 4.310 4.320 -1.095 0.000 0.291 277 A C -1.738 175.818 177.584 -0.047 0.000 1.086 277 A CA -0.519 51.494 52.037 -0.039 0.000 0.677 277 A CB 1.367 20.344 19.000 -0.037 0.000 1.278 277 A HN 0.555 nan 8.150 nan 0.000 0.414 278 I N 0.585 121.120 120.570 -0.058 0.000 2.389 278 I HA 0.393 3.906 4.170 -1.095 0.000 0.288 278 I C -0.492 175.583 176.117 -0.070 0.000 0.999 278 I CA -0.117 61.144 61.300 -0.065 0.000 1.129 278 I CB 1.409 39.366 38.000 -0.072 0.000 1.288 278 I HN 0.559 nan 8.210 nan 0.000 0.444 279 c N 6.804 125.375 118.600 -0.049 0.000 2.325 279 c HA 0.433 4.346 4.570 -1.095 0.000 0.347 279 c C 0.564 174.635 174.090 -0.031 0.000 1.263 279 c CA -0.881 55.430 56.329 -0.030 0.000 1.806 279 c CB -0.586 41.936 42.510 0.020 0.000 2.405 279 c HN 0.423 nan 8.230 nan 0.000 0.537 280 I N 4.537 125.066 120.570 -0.068 0.000 2.662 280 I HA 0.035 3.548 4.170 -1.095 0.000 0.285 280 I C 0.610 176.763 176.117 0.061 0.000 1.161 280 I CA 0.605 61.840 61.300 -0.108 0.000 1.415 280 I CB -0.793 36.992 38.000 -0.359 0.000 1.385 280 I HN 0.674 nan 8.210 nan 0.000 0.552 281 N N 4.061 122.786 118.700 0.041 0.000 2.493 281 N HA 0.147 4.230 4.740 -1.095 0.000 0.275 281 N C 0.795 176.428 175.510 0.205 0.000 1.186 281 N CA -0.114 52.999 53.050 0.105 0.000 0.978 281 N CB 1.286 39.807 38.487 0.057 0.000 1.184 281 N HN 0.572 nan 8.380 nan 0.000 0.487 282 S N 0.348 116.122 115.700 0.123 0.000 2.540 282 S HA 0.218 4.031 4.470 -1.095 0.000 0.218 282 S C 0.931 175.523 174.600 -0.014 0.000 0.977 282 S CA -0.411 57.872 58.200 0.139 0.000 0.918 282 S CB -0.620 62.569 63.200 -0.019 0.000 0.806 282 S HN 0.555 nan 8.310 nan 0.000 0.496 283 I N -4.202 116.306 120.570 -0.103 0.000 3.237 283 I HA 0.645 4.158 4.170 -1.095 0.000 0.308 283 I C -0.486 175.476 176.117 -0.259 0.000 1.093 283 I CA -1.731 59.395 61.300 -0.291 0.000 1.001 283 I CB 0.373 38.058 38.000 -0.525 0.000 1.245 283 I HN 0.037 nan 8.210 nan 0.000 0.485 284 Y N 0.463 120.636 120.300 -0.211 0.000 3.689 284 Y HA -0.155 3.787 4.550 -1.014 0.000 0.221 284 Y C 0.440 176.234 175.900 -0.175 0.000 1.247 284 Y CA 0.365 58.316 58.100 -0.248 0.000 1.671 284 Y CB -1.984 36.287 38.460 -0.315 0.000 1.521 284 Y HN 0.465 nan 8.280 nan 0.000 0.632 285 L N -1.876 119.154 121.223 -0.321 0.000 2.920 285 L HA 0.306 3.988 4.340 -1.095 0.000 0.257 285 L C 0.913 177.325 176.870 -0.764 0.000 1.150 285 L CA 0.860 55.492 54.840 -0.348 0.000 0.959 285 L CB 1.326 43.283 42.059 -0.171 0.000 1.321 285 L HN 0.334 nan 8.230 nan 0.000 0.555 286 T N -1.722 112.149 114.554 -1.139 0.000 2.749 286 T HA 0.117 3.810 4.350 -1.095 0.000 0.310 286 T C -1.898 172.390 174.700 -0.687 0.000 1.496 286 T CA -0.583 60.971 62.100 -0.910 0.000 1.006 286 T CB 1.924 70.586 68.868 -0.344 0.000 1.457 286 T HN -0.101 nan 8.240 nan 0.000 0.497 287 D N 1.577 121.855 120.400 -0.204 0.000 2.346 287 D HA 0.157 4.140 4.640 -1.095 0.000 0.260 287 D C 1.366 177.653 176.300 -0.021 0.000 1.252 287 D CA 0.253 54.277 54.000 0.041 0.000 0.895 287 D CB 1.328 42.203 40.800 0.125 0.000 1.097 287 D HN 0.656 nan 8.370 nan 0.000 0.489 288 T N -0.098 114.449 114.554 -0.012 0.000 3.144 288 T HA 0.037 3.730 4.350 -1.095 0.000 0.249 288 T C 0.776 175.483 174.700 0.012 0.000 1.089 288 T CA -0.380 61.706 62.100 -0.023 0.000 0.989 288 T CB -0.274 68.562 68.868 -0.054 0.000 0.992 288 T HN 0.220 nan 8.240 nan 0.000 0.540 289 T N 5.863 120.439 114.554 0.036 0.000 2.800 289 T HA 0.170 3.863 4.350 -1.095 0.000 0.283 289 T C -1.980 172.737 174.700 0.027 0.000 0.999 289 T CA -0.535 61.588 62.100 0.038 0.000 1.176 289 T CB 0.347 69.243 68.868 0.046 0.000 0.973 289 T HN 0.418 nan 8.240 nan 0.000 0.519 290 P HA 0.213 nan 4.420 nan 0.000 0.278 290 P C -0.066 177.245 177.300 0.018 0.000 1.238 290 P CA -0.645 62.468 63.100 0.021 0.000 0.794 290 P CB 0.703 32.413 31.700 0.016 0.000 0.955 291 S N 2.154 117.868 115.700 0.024 0.000 2.589 291 S HA 0.128 3.941 4.470 -1.095 0.000 0.265 291 S C -1.491 173.105 174.600 -0.008 0.000 1.342 291 S CA -0.717 57.495 58.200 0.020 0.000 1.005 291 S CB -0.591 62.636 63.200 0.045 0.000 0.909 291 S HN 0.287 nan 8.310 nan 0.000 0.555 292 P HA -0.124 nan 4.420 nan 0.000 0.217 292 P C 0.087 177.343 177.300 -0.074 0.000 1.151 292 P CA 1.440 64.523 63.100 -0.029 0.000 0.849 292 P CB -0.079 31.611 31.700 -0.017 0.000 0.787 305 P HA 0.330 nan 4.420 nan 0.000 0.276 305 P C -1.055 176.108 177.300 -0.229 0.000 1.261 305 P CA -0.222 62.606 63.100 -0.454 0.000 0.800 305 P CB 0.700 32.087 31.700 -0.522 0.000 1.066 306 D N 1.904 122.230 120.400 -0.124 0.000 2.342 306 D HA 0.013 3.996 4.640 -1.095 0.000 0.260 306 D C 1.337 177.613 176.300 -0.040 0.000 1.278 306 D CA -0.164 53.801 54.000 -0.060 0.000 0.910 306 D CB 0.541 41.328 40.800 -0.021 0.000 1.079 306 D HN 0.084 nan 8.370 nan 0.000 0.496 307 M N 3.146 122.724 119.600 -0.036 0.000 2.435 307 M HA -0.146 3.677 4.480 -1.095 0.000 0.262 307 M C 1.340 177.658 176.300 0.029 0.000 1.065 307 M CA 1.059 56.359 55.300 -0.001 0.000 1.076 307 M CB -0.470 32.130 32.600 -0.001 0.000 1.403 307 M HN 0.256 nan 8.290 nan 0.000 0.454 308 K N -1.391 119.028 120.400 0.031 0.000 2.393 308 K HA 0.116 3.779 4.320 -1.095 0.000 0.193 308 K C 1.694 178.323 176.600 0.047 0.000 1.026 308 K CA 0.632 56.948 56.287 0.049 0.000 1.064 308 K CB 0.120 32.653 32.500 0.054 0.000 0.833 308 K HN 0.291 nan 8.250 nan 0.000 0.521 309 T N -1.158 113.416 114.554 0.034 0.000 3.046 309 T HA 0.303 3.996 4.350 -1.095 0.000 0.270 309 T C 0.038 174.755 174.700 0.029 0.000 0.920 309 T CA -0.028 62.092 62.100 0.033 0.000 0.874 309 T CB 0.220 69.103 68.868 0.026 0.000 1.214 309 T HN 0.100 nan 8.240 nan 0.000 0.536 310 A N 2.107 124.939 122.820 0.020 0.000 2.386 310 A HA 0.557 4.220 4.320 -1.095 0.000 0.248 310 A C 0.806 178.416 177.584 0.044 0.000 1.082 310 A CA 0.105 52.154 52.037 0.019 0.000 0.789 310 A CB 0.006 18.997 19.000 -0.014 0.000 1.025 310 A HN 0.588 nan 8.150 nan 0.000 0.490 311 T N 0.128 114.713 114.554 0.051 0.000 2.918 311 T HA 0.333 4.026 4.350 -1.095 0.000 0.302 311 T C -1.858 172.885 174.700 0.072 0.000 1.045 311 T CA -1.125 61.010 62.100 0.059 0.000 1.114 311 T CB 0.716 69.618 68.868 0.056 0.000 0.965 311 T HN 0.349 nan 8.240 nan 0.000 0.540 312 P HA -0.119 nan 4.420 nan 0.000 0.217 312 P C 1.152 178.500 177.300 0.080 0.000 1.148 312 P CA 1.114 64.264 63.100 0.083 0.000 0.834 312 P CB 0.104 31.847 31.700 0.073 0.000 0.783 313 E N -0.600 119.642 120.200 0.070 0.000 2.046 313 E HA -0.081 3.612 4.350 -1.095 0.000 0.190 313 E C 2.171 178.831 176.600 0.100 0.000 0.982 313 E CA 1.353 57.794 56.400 0.068 0.000 0.800 313 E CB -1.235 28.498 29.700 0.054 0.000 0.756 313 E HN 0.114 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 -0.189 3.474 4.320 -1.095 0.000 0.218 314 A C 2.476 180.193 177.584 0.222 0.000 1.181 314 A CA 1.652 53.789 52.037 0.168 0.000 0.627 314 A CB -0.868 18.206 19.000 0.124 0.000 0.818 314 A HN 0.151 nan 8.150 nan 0.000 0.445 315 V N 0.327 120.334 119.914 0.156 0.000 2.343 315 V HA -0.281 3.181 4.120 -1.095 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 -0.708 31.213 31.823 0.163 0.000 0.654 315 V HN 0.717 nan 8.190 nan 0.000 0.451 316 K N 0.391 120.879 120.400 0.145 0.000 2.057 316 K HA -0.192 3.471 4.320 -1.095 0.000 0.207 316 K C 2.211 178.873 176.600 0.102 0.000 1.049 316 K CA 1.537 57.872 56.287 0.080 0.000 0.931 316 K CB -0.357 32.161 32.500 0.031 0.000 0.714 316 K HN 0.407 nan 8.250 nan 0.000 0.440 317 A N 0.684 123.593 122.820 0.148 0.000 1.859 317 A HA -0.210 3.453 4.320 -1.095 0.000 0.217 317 A C 2.010 179.683 177.584 0.149 0.000 1.198 317 A CA 1.720 53.834 52.037 0.128 0.000 0.629 317 A CB -1.136 17.955 19.000 0.151 0.000 0.830 317 A HN 0.456 nan 8.150 nan 0.000 0.446 318 Y N -0.189 120.180 120.300 0.115 0.000 2.181 318 Y HA -0.089 3.803 4.550 -1.095 0.000 0.288 318 Y C 2.981 179.019 175.900 0.231 0.000 1.146 318 Y CA 0.883 59.082 58.100 0.165 0.000 1.164 318 Y CB -0.762 37.812 38.460 0.191 0.000 0.982 318 Y HN 0.338 nan 8.280 nan 0.000 0.515 319 A N 0.097 123.150 122.820 0.388 0.000 1.908 319 A HA -0.219 3.444 4.320 -1.095 0.000 0.218 319 A C 1.991 179.615 177.584 0.068 0.000 1.181 319 A CA 2.146 54.258 52.037 0.124 0.000 0.627 319 A CB -0.719 18.168 19.000 -0.189 0.000 0.818 319 A HN 0.410 nan 8.150 nan 0.000 0.445 320 D N -0.259 120.170 120.400 0.048 0.000 2.097 320 D HA -0.114 3.869 4.640 -1.095 0.000 0.197 320 D C 1.960 178.282 176.300 0.037 0.000 0.984 320 D CA 1.436 55.444 54.000 0.013 0.000 0.826 320 D CB -0.291 40.498 40.800 -0.018 0.000 0.973 320 D HN 0.507 nan 8.370 nan 0.000 0.460 321 K N 0.549 120.971 120.400 0.037 0.000 2.026 321 K HA -0.146 3.517 4.320 -1.095 0.000 0.208 321 K C 2.237 178.878 176.600 0.069 0.000 1.048 321 K CA 0.834 57.133 56.287 0.019 0.000 0.929 321 K CB -0.044 32.425 32.500 -0.053 0.000 0.713 321 K HN -0.107 nan 8.250 nan 0.000 0.439 322 R N 1.321 121.901 120.500 0.133 0.000 2.083 322 R HA -0.141 3.542 4.340 -1.095 0.000 0.237 322 R C 2.097 178.486 176.300 0.148 0.000 1.137 322 R CA 1.813 58.024 56.100 0.185 0.000 0.951 322 R CB -0.724 29.786 30.300 0.350 0.000 0.851 322 R HN 0.242 nan 8.270 nan 0.000 0.434 323 A N 0.246 123.138 122.820 0.120 0.000 1.883 323 A HA -0.134 3.529 4.320 -1.095 0.000 0.217 323 A C 2.414 180.042 177.584 0.074 0.000 1.186 323 A CA 2.083 54.174 52.037 0.090 0.000 0.624 323 A CB -1.254 17.790 19.000 0.073 0.000 0.822 323 A HN 0.528 nan 8.150 nan 0.000 0.444 324 A N -0.070 122.787 122.820 0.063 0.000 1.883 324 A HA -0.125 3.537 4.320 -1.095 0.000 0.217 324 A C 2.145 179.770 177.584 0.069 0.000 1.186 324 A CA 1.641 53.708 52.037 0.051 0.000 0.624 324 A CB -0.669 18.355 19.000 0.040 0.000 0.822 324 A HN 0.529 nan 8.150 nan 0.000 0.444 325 I N -0.092 120.536 120.570 0.097 0.000 2.179 325 I HA -0.241 3.272 4.170 -1.095 0.000 0.242 325 I C 1.727 177.930 176.117 0.143 0.000 1.088 325 I CA 1.564 62.951 61.300 0.145 0.000 1.357 325 I CB -0.572 37.502 38.000 0.124 0.000 1.051 325 I HN 0.268 nan 8.210 nan 0.000 0.409 326 D N 0.775 121.242 120.400 0.112 0.000 2.218 326 D HA -0.191 3.792 4.640 -1.095 0.000 0.204 326 D C 2.056 178.395 176.300 0.065 0.000 0.976 326 D CA 1.140 55.199 54.000 0.098 0.000 0.853 326 D CB -0.083 40.778 40.800 0.100 0.000 0.939 326 D HN 0.374 nan 8.370 nan 0.000 0.481 327 K N 0.501 120.927 120.400 0.044 0.000 2.098 327 K HA 0.056 3.719 4.320 -1.095 0.000 0.203 327 K C 2.015 178.585 176.600 -0.051 0.000 1.051 327 K CA 0.744 57.035 56.287 0.008 0.000 0.957 327 K CB 0.157 32.663 32.500 0.010 0.000 0.738 327 K HN -0.040 nan 8.250 nan 0.000 0.447 328 A N 0.603 123.371 122.820 -0.087 0.000 1.898 328 A HA -0.091 3.572 4.320 -1.095 0.000 0.216 328 A C 0.148 177.359 177.584 -0.623 0.000 1.181 328 A CA 1.213 53.051 52.037 -0.331 0.000 0.620 328 A CB -0.362 18.462 19.000 -0.292 0.000 0.819 328 A HN 0.484 nan 8.150 nan 0.000 0.442 329 H N -1.138 117.948 119.070 0.026 0.000 2.488 329 H HA 0.400 4.298 4.556 -1.096 0.000 0.237 329 H C -2.884 172.461 175.328 0.029 0.000 1.395 329 H CA -2.046 54.017 56.048 0.025 0.000 1.491 329 H CB -0.110 29.666 29.762 0.023 0.000 1.567 329 H HN 0.186 nan 8.280 nan 0.000 0.508 330 P HA 0.010 nan 4.420 nan 0.000 0.266 330 P C -0.033 177.311 177.300 0.074 0.000 1.186 330 P CA 0.145 63.286 63.100 0.069 0.000 0.767 330 P CB 0.741 32.467 31.700 0.044 0.000 0.820 331 A N 2.770 125.628 122.820 0.063 0.000 2.322 331 A HA 0.564 4.227 4.320 -1.095 0.000 0.269 331 A C 0.225 177.828 177.584 0.032 0.000 1.094 331 A CA -0.229 51.837 52.037 0.048 0.000 0.807 331 A CB 0.166 19.192 19.000 0.042 0.000 1.047 331 A HN 0.549 nan 8.150 nan 0.000 0.487 332 A N 1.632 124.463 122.820 0.017 0.000 2.437 332 A HA 0.496 4.159 4.320 -1.095 0.000 0.303 332 A C 0.797 178.367 177.584 -0.023 0.000 1.324 332 A CA -0.390 51.648 52.037 0.001 0.000 0.983 332 A CB -0.279 18.720 19.000 -0.002 0.000 1.142 332 A HN 0.835 nan 8.150 nan 0.000 0.541 333 R N 2.364 122.855 120.500 -0.015 0.000 2.521 333 R HA 0.381 4.064 4.340 -1.095 0.000 0.289 333 R C 0.940 177.222 176.300 -0.030 0.000 0.936 333 R CA 0.342 56.424 56.100 -0.030 0.000 1.089 333 R CB 0.634 30.938 30.300 0.007 0.000 1.348 333 R HN 1.241 nan 8.270 nan 0.000 0.536 334 G N 2.222 111.011 108.800 -0.018 0.000 2.725 334 G HA2 -0.252 3.051 3.960 -1.095 0.000 0.220 334 G HA3 -0.252 3.051 3.960 -1.095 0.000 0.220 334 G C -1.112 173.810 174.900 0.036 0.000 1.357 334 G CA -0.087 45.005 45.100 -0.013 0.000 0.866 334 G HN 0.356 nan 8.290 nan 0.000 0.548 335 D N -2.707 117.720 120.400 0.046 0.000 2.732 335 D HA 0.620 4.603 4.640 -1.095 0.000 0.292 335 D C 0.957 177.328 176.300 0.119 0.000 1.135 335 D CA -0.327 53.737 54.000 0.107 0.000 1.071 335 D CB 0.049 40.913 40.800 0.106 0.000 1.457 335 D HN 0.600 nan 8.370 nan 0.000 0.547 336 F N 0.758 120.719 119.950 0.019 0.000 2.161 336 F HA -0.140 3.730 4.527 -1.096 0.000 0.300 336 F C 1.470 177.251 175.800 -0.032 0.000 1.089 336 F CA 1.759 59.726 58.000 -0.055 0.000 1.282 336 F CB -0.223 38.766 39.000 -0.018 0.000 1.010 336 F HN 0.211 nan 8.300 nan 0.000 0.485 337 D N 0.226 120.587 120.400 -0.064 0.000 2.149 337 D HA -0.179 3.804 4.640 -1.095 0.000 0.198 337 D C 2.297 178.479 176.300 -0.197 0.000 0.990 337 D CA 1.230 55.137 54.000 -0.154 0.000 0.839 337 D CB -0.528 40.258 40.800 -0.023 0.000 0.948 337 D HN 0.327 nan 8.370 nan 0.000 0.460 338 L N 0.066 121.213 121.223 -0.128 0.000 2.093 338 L HA -0.169 3.514 4.340 -1.095 0.000 0.208 338 L C 2.162 178.923 176.870 -0.181 0.000 1.085 338 L CA 1.454 56.221 54.840 -0.122 0.000 0.755 338 L CB -0.901 41.114 42.059 -0.074 0.000 0.904 338 L HN -0.002 nan 8.230 nan 0.000 0.435 339 Y N -0.708 119.370 120.300 -0.370 0.000 2.145 339 Y HA -0.262 3.627 4.550 -1.102 0.000 0.286 339 Y C 2.357 177.975 175.900 -0.471 0.000 1.145 339 Y CA 2.008 59.838 58.100 -0.449 0.000 1.148 339 Y CB -0.124 37.922 38.460 -0.691 0.000 0.981 339 Y HN 0.154 nan 8.280 nan 0.000 0.507 340 M N 0.285 119.533 119.600 -0.588 0.000 2.296 340 M HA -0.149 3.674 4.480 -1.095 0.000 0.265 340 M C 2.143 178.243 176.300 -0.333 0.000 1.064 340 M CA 1.393 56.386 55.300 -0.511 0.000 1.109 340 M CB -1.047 31.253 32.600 -0.501 0.000 1.396 340 M HN 0.263 nan 8.290 nan 0.000 0.430 341 K N -0.274 119.967 120.400 -0.265 0.000 2.057 341 K HA -0.149 3.514 4.320 -1.095 0.000 0.207 341 K C 2.333 178.840 176.600 -0.156 0.000 1.049 341 K CA 1.717 57.909 56.287 -0.158 0.000 0.931 341 K CB 0.014 32.442 32.500 -0.121 0.000 0.714 341 K HN 0.198 nan 8.250 nan 0.000 0.440 342 S N 0.688 116.244 115.700 -0.240 0.000 2.345 342 S HA -0.192 3.621 4.470 -1.095 0.000 0.220 342 S C 2.034 176.489 174.600 -0.242 0.000 1.031 342 S CA 1.522 59.584 58.200 -0.231 0.000 0.996 342 S CB -0.243 62.776 63.200 -0.300 0.000 0.882 342 S HN 0.441 nan 8.310 nan 0.000 0.445 343 M N 0.704 120.059 119.600 -0.407 0.000 2.080 343 M HA -0.091 3.732 4.480 -1.095 0.000 0.260 343 M C 1.913 178.075 176.300 -0.230 0.000 1.068 343 M CA 1.647 56.723 55.300 -0.373 0.000 1.109 343 M CB -0.308 31.993 32.600 -0.497 0.000 1.342 343 M HN 0.396 nan 8.290 nan 0.000 0.405 344 L N -1.109 120.009 121.223 -0.175 0.000 2.046 344 L HA -0.269 3.414 4.340 -1.095 0.000 0.208 344 L C 2.854 179.699 176.870 -0.042 0.000 1.077 344 L CA 1.395 56.188 54.840 -0.077 0.000 0.747 344 L CB -1.275 40.764 42.059 -0.033 0.000 0.896 344 L HN 0.515 nan 8.230 nan 0.000 0.432 345 H N -0.002 119.004 119.070 -0.106 0.000 2.357 345 H HA -0.109 3.790 4.556 -1.096 0.000 0.301 345 H C 2.165 177.444 175.328 -0.083 0.000 1.082 345 H CA 1.828 57.828 56.048 -0.080 0.000 1.342 345 H CB 0.263 29.977 29.762 -0.081 0.000 1.389 345 H HN 0.112 nan 8.280 nan 0.000 0.511 346 V N 1.401 121.316 119.914 0.000 0.000 2.427 346 V HA -0.230 3.233 4.120 -1.095 0.000 0.248 346 V C 3.037 179.058 176.094 -0.120 0.000 1.051 346 V CA 1.257 63.528 62.300 -0.049 0.000 1.048 346 V CB -0.597 31.184 31.823 -0.069 0.000 0.666 346 V HN 0.308 nan 8.190 nan 0.000 0.456 347 L N -0.102 121.041 121.223 -0.132 0.000 2.083 347 L HA -0.216 3.467 4.340 -1.095 0.000 0.209 347 L C 2.604 179.431 176.870 -0.072 0.000 1.083 347 L CA 1.871 56.640 54.840 -0.118 0.000 0.752 347 L CB -0.518 41.452 42.059 -0.148 0.000 0.899 347 L HN 0.327 nan 8.230 nan 0.000 0.433 348 K N -0.210 120.122 120.400 -0.113 0.000 2.097 348 K HA -0.139 3.523 4.320 -1.095 0.000 0.205 348 K C 1.873 178.381 176.600 -0.154 0.000 1.050 348 K CA 1.345 57.555 56.287 -0.128 0.000 0.938 348 K CB 0.169 32.546 32.500 -0.205 0.000 0.718 348 K HN 0.119 nan 8.250 nan 0.000 0.442 349 V N 0.452 120.239 119.914 -0.212 0.000 2.379 349 V HA -0.038 3.425 4.120 -1.095 0.000 0.243 349 V C 2.194 178.235 176.094 -0.088 0.000 1.035 349 V CA 1.747 63.954 62.300 -0.155 0.000 1.035 349 V CB -0.030 31.694 31.823 -0.165 0.000 0.673 349 V HN 0.429 nan 8.190 nan 0.000 0.457 350 A N -0.926 121.845 122.820 -0.082 0.000 2.147 350 A HA 0.523 4.186 4.320 -1.095 0.000 0.211 350 A C 1.324 178.879 177.584 -0.049 0.000 1.160 350 A CA 0.964 52.966 52.037 -0.059 0.000 0.781 350 A CB -0.379 18.584 19.000 -0.061 0.000 0.842 350 A HN 1.192 nan 8.150 nan 0.000 0.475 351 G N -0.688 108.082 108.800 -0.049 0.000 2.730 351 G HA2 -0.120 3.183 3.960 -1.095 0.000 0.686 351 G HA3 -0.120 3.183 3.960 -1.095 0.000 0.686 351 G C -1.427 173.451 174.900 -0.038 0.000 1.343 351 G CA -0.234 44.852 45.100 -0.023 0.000 0.826 351 G HN 0.131 nan 8.290 nan 0.000 0.582 352 P HA -0.040 nan 4.420 nan 0.000 0.228 352 P C 1.059 178.327 177.300 -0.052 0.000 1.151 352 P CA 1.247 64.313 63.100 -0.056 0.000 0.770 352 P CB 0.076 31.789 31.700 0.022 0.000 0.786 353 K N -0.785 119.599 120.400 -0.027 0.000 2.367 353 K HA 0.185 3.847 4.320 -1.095 0.000 0.194 353 K C 1.659 178.243 176.600 -0.028 0.000 1.027 353 K CA 0.510 56.786 56.287 -0.017 0.000 1.075 353 K CB 0.197 32.697 32.500 -0.000 0.000 0.845 353 K HN 0.108 nan 8.250 nan 0.000 0.529 354 G N 1.153 109.926 108.800 -0.045 0.000 3.899 354 G HA2 0.261 3.564 3.960 -1.095 0.000 0.293 354 G HA3 0.261 3.564 3.960 -1.095 0.000 0.293 354 G C -0.389 174.469 174.900 -0.070 0.000 1.054 354 G CA -0.112 44.959 45.100 -0.048 0.000 0.846 354 G HN -0.070 nan 8.290 nan 0.000 0.525 355 V N 0.264 120.123 119.914 -0.091 0.000 2.789 355 V HA 0.668 4.131 4.120 -1.095 0.000 0.311 355 V C 0.069 176.089 176.094 -0.123 0.000 1.073 355 V CA -0.800 61.426 62.300 -0.124 0.000 0.921 355 V CB 1.461 33.177 31.823 -0.179 0.000 1.009 355 V HN 0.513 nan 8.190 nan 0.000 0.426 356 c N 1.797 120.325 118.600 -0.120 0.000 3.311 356 c HA 0.896 4.808 4.570 -1.095 0.000 0.366 356 c C -0.702 173.325 174.090 -0.105 0.000 1.694 356 c CA -0.855 55.416 56.329 -0.096 0.000 1.244 356 c CB 1.388 43.887 42.510 -0.019 0.000 2.038 356 c HN 0.561 nan 8.230 nan 0.000 0.436 357 V N 1.045 120.938 119.914 -0.036 0.000 2.409 357 V HA 0.782 4.245 4.120 -1.095 0.000 0.291 357 V C 0.405 176.590 176.094 0.151 0.000 1.020 357 V CA 0.444 62.762 62.300 0.031 0.000 0.848 357 V CB 1.141 32.931 31.823 -0.055 0.000 0.990 357 V HN 1.431 nan 8.190 nan 0.000 0.430 358 G N 2.619 111.503 108.800 0.139 0.000 3.582 358 G HA2 0.503 3.806 3.960 -1.095 0.000 0.302 358 G HA3 0.503 3.806 3.960 -1.095 0.000 0.302 358 G C 0.480 175.410 174.900 0.050 0.000 1.418 358 G CA 0.393 45.569 45.100 0.126 0.000 0.718 358 G HN 0.940 nan 8.290 nan 0.000 0.479 359 A N 1.081 123.826 122.820 -0.125 0.000 2.168 359 A HA 0.310 3.973 4.320 -1.095 0.000 0.215 359 A C 1.387 178.645 177.584 -0.543 0.000 1.152 359 A CA 1.170 52.939 52.037 -0.447 0.000 0.716 359 A CB -0.098 18.219 19.000 -1.138 0.000 0.794 359 A HN 0.802 nan 8.150 nan 0.000 0.465 360 D N -3.088 117.114 120.400 -0.331 0.000 2.914 360 D HA -0.123 3.859 4.640 -1.095 0.000 0.226 360 D C -0.695 175.520 176.300 -0.142 0.000 1.112 360 D CA 0.488 54.401 54.000 -0.146 0.000 0.778 360 D CB -2.007 38.751 40.800 -0.070 0.000 1.095 360 D HN 0.622 nan 8.370 nan 0.000 0.436 361 W N 0.767 122.063 121.300 -0.006 0.000 2.264 361 W HA 0.180 4.192 4.660 -1.079 0.000 0.331 361 W C 1.551 178.026 176.519 -0.074 0.000 1.364 361 W CA -0.010 57.306 57.345 -0.049 0.000 1.253 361 W CB 0.402 29.826 29.460 -0.061 0.000 1.215 361 W HN 0.064 nan 8.180 nan 0.000 0.561 362 D N 1.210 121.747 120.400 0.227 0.000 3.046 362 D HA -0.168 3.814 4.640 -1.095 0.000 0.210 362 D C 1.025 177.297 176.300 -0.048 0.000 1.124 362 D CA 1.724 55.762 54.000 0.063 0.000 0.986 362 D CB -1.443 39.304 40.800 -0.089 0.000 1.118 362 D HN 0.715 nan 8.370 nan 0.000 0.416 363 G N -1.014 107.777 108.800 -0.014 0.000 3.596 363 G HA2 0.465 3.768 3.960 -1.095 0.000 0.274 363 G HA3 0.465 3.768 3.960 -1.095 0.000 0.274 363 G C 1.100 175.984 174.900 -0.027 0.000 1.007 363 G CA 0.698 45.764 45.100 -0.056 0.000 0.825 363 G HN 0.787 nan 8.290 nan 0.000 0.508 364 G N -1.054 107.742 108.800 -0.006 0.000 2.192 364 G HA2 0.056 3.359 3.960 -1.095 0.000 0.193 364 G HA3 0.056 3.359 3.960 -1.095 0.000 0.193 364 G C 0.756 175.629 174.900 -0.046 0.000 0.999 364 G CA 0.069 45.155 45.100 -0.024 0.000 0.659 364 G HN 0.967 nan 8.290 nan 0.000 0.503 365 G N -0.508 108.261 108.800 -0.053 0.000 2.616 365 G HA2 0.773 4.076 3.960 -1.095 0.000 0.268 365 G HA3 0.773 4.076 3.960 -1.095 0.000 0.268 365 G C 0.650 175.529 174.900 -0.035 0.000 1.213 365 G CA 0.668 45.681 45.100 -0.145 0.000 0.926 365 G HN 1.928 nan 8.290 nan 0.000 0.523 366 G N -1.327 107.436 108.800 -0.062 0.000 2.627 366 G HA2 0.401 3.704 3.960 -1.095 0.000 0.680 366 G HA3 0.401 3.704 3.960 -1.095 0.000 0.680 366 G C -0.734 174.257 174.900 0.150 0.000 1.341 366 G CA -0.277 44.908 45.100 0.142 0.000 0.835 366 G HN 0.818 nan 8.290 nan 0.000 0.643 367 M N 0.626 120.375 119.600 0.249 0.000 2.755 367 M HA 0.439 4.262 4.480 -1.095 0.000 0.273 367 M C -1.089 175.341 176.300 0.216 0.000 1.278 367 M CA -1.158 54.264 55.300 0.203 0.000 0.819 367 M CB 1.571 34.299 32.600 0.214 0.000 1.694 367 M HN 0.415 nan 8.290 nan 0.000 0.460 368 D N 1.378 121.874 120.400 0.160 0.000 2.417 368 D HA 0.294 4.276 4.640 -1.095 0.000 0.250 368 D C 1.103 177.519 176.300 0.194 0.000 1.166 368 D CA 1.558 55.644 54.000 0.142 0.000 0.881 368 D CB 0.798 41.659 40.800 0.102 0.000 1.164 368 D HN 0.916 nan 8.370 nan 0.000 0.467 369 G N 1.989 110.891 108.800 0.169 0.000 2.148 369 G HA2 -0.301 3.002 3.960 -1.095 0.000 0.254 369 G HA3 -0.301 3.002 3.960 -1.095 0.000 0.254 369 G C 0.214 175.278 174.900 0.273 0.000 0.981 369 G CA -0.065 45.134 45.100 0.164 0.000 0.670 369 G HN 0.468 nan 8.290 nan 0.000 0.528 370 F N 0.741 120.754 119.950 0.106 0.000 2.599 370 F HA 0.414 4.280 4.527 -1.101 0.000 0.367 370 F C 0.959 176.902 175.800 0.239 0.000 1.517 370 F CA -0.802 57.301 58.000 0.172 0.000 1.090 370 F CB 0.277 39.419 39.000 0.238 0.000 1.758 370 F HN -0.014 nan 8.300 nan 0.000 0.550 371 E N 0.617 120.878 120.200 0.103 0.000 2.107 371 E HA 0.002 3.695 4.350 -1.095 0.000 0.191 371 E C 0.334 176.904 176.600 -0.050 0.000 0.982 371 E CA 1.347 57.781 56.400 0.057 0.000 0.809 371 E CB 0.169 29.875 29.700 0.010 0.000 0.756 371 E HN 0.694 nan 8.360 nan 0.000 0.459 372 D N -1.989 118.182 120.400 -0.382 0.000 2.946 372 D HA 0.038 4.021 4.640 -1.095 0.000 0.337 372 D C 1.015 176.551 176.300 -1.272 0.000 1.332 372 D CA -0.575 52.879 54.000 -0.910 0.000 0.935 372 D CB -0.234 40.270 40.800 -0.492 0.000 1.440 372 D HN -0.039 nan 8.370 nan 0.000 0.540 373 I N -1.963 117.847 120.570 -1.267 0.000 2.916 373 I HA -0.065 3.448 4.170 -1.095 0.000 0.267 373 I C 1.482 177.355 176.117 -0.407 0.000 1.263 373 I CA 1.468 62.254 61.300 -0.858 0.000 1.471 373 I CB -0.942 36.669 38.000 -0.648 0.000 1.089 373 I HN 0.478 nan 8.210 nan 0.000 0.468 374 T N -2.350 111.998 114.554 -0.343 0.000 2.962 374 T HA -0.093 3.600 4.350 -1.095 0.000 0.270 374 T C 1.281 175.884 174.700 -0.163 0.000 1.088 374 T CA 1.106 63.090 62.100 -0.195 0.000 1.127 374 T CB -0.464 68.319 68.868 -0.142 0.000 0.883 374 T HN 0.400 nan 8.240 nan 0.000 0.493 375 D N 0.779 121.066 120.400 -0.187 0.000 2.340 375 D HA 0.218 4.201 4.640 -1.095 0.000 0.220 375 D C 1.903 178.227 176.300 0.040 0.000 1.039 375 D CA 0.032 53.983 54.000 -0.083 0.000 0.866 375 D CB 0.040 40.835 40.800 -0.008 0.000 0.913 375 D HN 0.406 nan 8.370 nan 0.000 0.523 376 L N 0.868 122.112 121.223 0.035 0.000 2.127 376 L HA -0.142 3.541 4.340 -1.095 0.000 0.211 376 L C -0.501 176.365 176.870 -0.006 0.000 1.089 376 L CA 1.313 56.297 54.840 0.240 0.000 0.757 376 L CB -1.613 40.590 42.059 0.240 0.000 0.899 376 L HN -0.002 nan 8.230 nan 0.000 0.434 377 P HA -0.182 nan 4.420 nan 0.000 0.219 377 P C 1.211 178.480 177.300 -0.052 0.000 1.146 377 P CA 1.276 64.050 63.100 -0.543 0.000 0.808 377 P CB 0.002 31.493 31.700 -0.348 0.000 0.779 378 K N -0.791 119.585 120.400 -0.040 0.000 2.147 378 K HA -0.086 3.577 4.320 -1.095 0.000 0.205 378 K C 1.954 178.732 176.600 0.297 0.000 1.049 378 K CA 1.057 57.305 56.287 -0.065 0.000 0.936 378 K CB -0.517 31.602 32.500 -0.636 0.000 0.722 378 K HN 0.211 nan 8.250 nan 0.000 0.446 379 I N 0.881 121.744 120.570 0.488 0.000 2.202 379 I HA -0.258 3.255 4.170 -1.095 0.000 0.242 379 I C 2.060 178.433 176.117 0.427 0.000 1.091 379 I CA 1.298 62.946 61.300 0.580 0.000 1.368 379 I CB -0.505 37.834 38.000 0.565 0.000 1.058 379 I HN 0.161 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 -0.135 3.558 4.350 -1.095 0.000 0.268 380 T C 2.052 176.956 174.700 0.339 0.000 1.044 380 T CA 1.361 63.756 62.100 0.492 0.000 1.139 380 T CB -0.296 68.985 68.868 0.688 0.000 0.867 380 T HN 0.468 nan 8.240 nan 0.000 0.454 381 A N 1.885 124.882 122.820 0.295 0.000 1.858 381 A HA -0.102 3.561 4.320 -1.095 0.000 0.216 381 A C 2.282 179.999 177.584 0.223 0.000 1.190 381 A CA 1.895 54.070 52.037 0.231 0.000 0.617 381 A CB -0.555 18.551 19.000 0.176 0.000 0.827 381 A HN 0.312 nan 8.150 nan 0.000 0.443 382 R N 0.053 120.708 120.500 0.258 0.000 2.096 382 R HA -0.003 3.680 4.340 -1.095 0.000 0.235 382 R C 1.876 178.290 176.300 0.189 0.000 1.127 382 R CA 1.489 57.722 56.100 0.223 0.000 0.968 382 R CB -0.849 29.602 30.300 0.251 0.000 0.861 382 R HN 0.541 nan 8.270 nan 0.000 0.440 383 L N 0.171 121.509 121.223 0.191 0.000 2.046 383 L HA -0.190 3.493 4.340 -1.095 0.000 0.208 383 L C 2.333 179.366 176.870 0.271 0.000 1.077 383 L CA 1.347 56.310 54.840 0.206 0.000 0.747 383 L CB -0.455 41.651 42.059 0.078 0.000 0.896 383 L HN 0.126 nan 8.230 nan 0.000 0.432 384 K N 0.259 120.791 120.400 0.220 0.000 2.001 384 K HA -0.083 3.580 4.320 -1.095 0.000 0.208 384 K C 2.158 178.846 176.600 0.147 0.000 1.048 384 K CA 1.481 57.885 56.287 0.195 0.000 0.932 384 K CB -0.520 32.100 32.500 0.200 0.000 0.715 384 K HN 0.243 nan 8.250 nan 0.000 0.437 385 A N 1.677 124.582 122.820 0.143 0.000 2.076 385 A HA -0.161 3.502 4.320 -1.095 0.000 0.220 385 A C 1.683 179.317 177.584 0.082 0.000 1.160 385 A CA 1.446 53.547 52.037 0.107 0.000 0.653 385 A CB -0.174 18.894 19.000 0.113 0.000 0.801 385 A HN 0.227 nan 8.150 nan 0.000 0.455 386 E N -1.745 118.519 120.200 0.106 0.000 2.474 386 E HA 0.200 3.892 4.350 -1.095 0.000 0.194 386 E C 1.217 177.773 176.600 -0.073 0.000 1.041 386 E CA 0.705 57.140 56.400 0.058 0.000 0.874 386 E CB 0.130 29.930 29.700 0.168 0.000 0.914 386 E HN 0.794 nan 8.360 nan 0.000 0.498 387 G N 0.935 109.713 108.800 -0.037 0.000 2.159 387 G HA2 -0.259 3.043 3.960 -1.095 0.000 0.227 387 G HA3 -0.259 3.043 3.960 -1.095 0.000 0.227 387 G C -0.218 174.576 174.900 -0.178 0.000 0.986 387 G CA -0.283 44.746 45.100 -0.117 0.000 0.651 387 G HN 0.173 nan 8.290 nan 0.000 0.523 388 Y N 2.468 122.786 120.300 0.030 0.000 2.359 388 Y HA 0.478 4.372 4.550 -1.093 0.000 0.330 388 Y C 1.520 177.451 175.900 0.052 0.000 1.143 388 Y CA 0.159 58.273 58.100 0.025 0.000 1.318 388 Y CB 1.024 39.485 38.460 0.001 0.000 1.234 388 Y HN 0.393 nan 8.280 nan 0.000 0.522 389 S N 0.825 116.643 115.700 0.198 0.000 2.606 389 S HA 0.020 3.833 4.470 -1.095 0.000 0.257 389 S C 0.638 175.363 174.600 0.208 0.000 1.327 389 S CA -0.508 57.794 58.200 0.170 0.000 0.984 389 S CB 0.712 63.992 63.200 0.133 0.000 0.941 389 S HN 0.666 nan 8.310 nan 0.000 0.576 390 D N 0.959 121.509 120.400 0.250 0.000 2.144 390 D HA 0.009 3.992 4.640 -1.095 0.000 0.200 390 D C 2.236 178.727 176.300 0.319 0.000 0.978 390 D CA 1.519 55.761 54.000 0.404 0.000 0.833 390 D CB -0.934 40.131 40.800 0.441 0.000 0.961 390 D HN 0.664 nan 8.370 nan 0.000 0.470 391 A N 1.582 124.532 122.820 0.217 0.000 1.883 391 A HA -0.218 3.444 4.320 -1.095 0.000 0.217 391 A C 1.836 179.491 177.584 0.120 0.000 1.186 391 A CA 1.882 54.019 52.037 0.166 0.000 0.624 391 A CB -0.458 18.617 19.000 0.125 0.000 0.822 391 A HN 0.039 nan 8.150 nan 0.000 0.444 392 D N -0.084 120.380 120.400 0.106 0.000 2.144 392 D HA -0.094 3.889 4.640 -1.095 0.000 0.200 392 D C 1.877 178.149 176.300 -0.047 0.000 0.978 392 D CA 1.093 55.125 54.000 0.054 0.000 0.833 392 D CB -0.373 40.512 40.800 0.141 0.000 0.961 392 D HN 0.539 nan 8.370 nan 0.000 0.470 393 I N 0.688 121.209 120.570 -0.082 0.000 2.226 393 I HA -0.243 3.270 4.170 -1.095 0.000 0.245 393 I C 2.391 178.355 176.117 -0.254 0.000 1.100 393 I CA 0.965 62.096 61.300 -0.281 0.000 1.374 393 I CB -0.116 37.555 38.000 -0.548 0.000 1.057 393 I HN -0.071 nan 8.210 nan 0.000 0.413 394 E N 1.550 121.689 120.200 -0.102 0.000 2.077 394 E HA -0.198 3.495 4.350 -1.095 0.000 0.193 394 E C 2.114 178.802 176.600 0.145 0.000 0.989 394 E CA 1.648 58.143 56.400 0.157 0.000 0.800 394 E CB -0.119 29.773 29.700 0.320 0.000 0.746 394 E HN 0.409 nan 8.360 nan 0.000 0.452 395 A N 0.514 123.380 122.820 0.077 0.000 1.902 395 A HA -0.129 3.533 4.320 -1.095 0.000 0.217 395 A C 2.339 179.938 177.584 0.026 0.000 1.181 395 A CA 1.549 53.621 52.037 0.058 0.000 0.623 395 A CB -0.695 18.322 19.000 0.028 0.000 0.818 395 A HN 0.365 nan 8.150 nan 0.000 0.443 396 I N -2.813 117.722 120.570 -0.058 0.000 2.315 396 I HA -0.266 3.247 4.170 -1.095 0.000 0.248 396 I C 2.358 178.410 176.117 -0.107 0.000 1.117 396 I CA 1.175 62.382 61.300 -0.155 0.000 1.404 396 I CB -0.269 37.536 38.000 -0.325 0.000 1.071 396 I HN 0.536 nan 8.210 nan 0.000 0.419 397 W N 0.344 121.650 121.300 0.009 0.000 2.584 397 W HA -0.133 3.870 4.660 -1.093 0.000 0.264 397 W C 2.329 178.943 176.519 0.158 0.000 1.264 397 W CA 0.926 58.325 57.345 0.090 0.000 1.306 397 W CB 0.343 29.844 29.460 0.069 0.000 1.110 397 W HN 0.300 nan 8.180 nan 0.000 0.606 398 S N -4.388 111.532 115.700 0.366 0.000 2.323 398 S HA 0.064 3.876 4.470 -1.095 0.000 0.233 398 S C 1.595 176.322 174.600 0.212 0.000 0.898 398 S CA 0.275 58.670 58.200 0.325 0.000 1.321 398 S CB -0.997 62.426 63.200 0.372 0.000 0.921 398 S HN 0.101 nan 8.310 nan 0.000 0.398 399 G N 3.248 112.155 108.800 0.178 0.000 2.513 399 G HA2 -0.269 3.033 3.960 -1.095 0.000 0.219 399 G HA3 -0.269 3.033 3.960 -1.095 0.000 0.219 399 G C 1.353 176.308 174.900 0.092 0.000 1.160 399 G CA 1.600 46.776 45.100 0.126 0.000 0.767 399 G HN 0.543 nan 8.290 nan 0.000 0.571 400 N N 0.355 119.099 118.700 0.073 0.000 2.084 400 N HA -0.098 3.985 4.740 -1.095 0.000 0.190 400 N C 2.375 177.912 175.510 0.044 0.000 1.030 400 N CA 1.323 54.399 53.050 0.042 0.000 0.849 400 N CB -0.685 37.810 38.487 0.012 0.000 1.012 400 N HN 0.225 nan 8.380 nan 0.000 0.423 401 V N 2.120 122.073 119.914 0.065 0.000 2.295 401 V HA -0.166 3.297 4.120 -1.095 0.000 0.246 401 V C 2.440 178.568 176.094 0.058 0.000 1.049 401 V CA 1.222 63.554 62.300 0.052 0.000 1.024 401 V CB -0.585 31.302 31.823 0.108 0.000 0.648 401 V HN 0.234 nan 8.190 nan 0.000 0.447 402 L N -0.273 121.006 121.223 0.093 0.000 2.131 402 L HA -0.186 3.497 4.340 -1.095 0.000 0.210 402 L C 2.702 179.612 176.870 0.066 0.000 1.092 402 L CA 1.755 56.644 54.840 0.082 0.000 0.759 402 L CB -0.633 41.486 42.059 0.100 0.000 0.903 402 L HN 0.320 nan 8.230 nan 0.000 0.435 403 R N 0.940 121.475 120.500 0.060 0.000 2.092 403 R HA -0.134 3.549 4.340 -1.095 0.000 0.231 403 R C 2.261 178.587 176.300 0.042 0.000 1.119 403 R CA 1.303 57.433 56.100 0.051 0.000 0.970 403 R CB -0.153 30.173 30.300 0.044 0.000 0.864 403 R HN 0.289 nan 8.270 nan 0.000 0.440 404 I N 0.377 120.965 120.570 0.030 0.000 2.252 404 I HA -0.237 3.276 4.170 -1.095 0.000 0.245 404 I C 2.237 178.373 176.117 0.032 0.000 1.102 404 I CA 0.882 62.194 61.300 0.019 0.000 1.385 404 I CB -0.143 37.853 38.000 -0.006 0.000 1.064 404 I HN 0.036 nan 8.210 nan 0.000 0.414 405 V N 0.913 120.848 119.914 0.036 0.000 2.287 405 V HA -0.309 3.154 4.120 -1.095 0.000 0.248 405 V C 2.121 178.268 176.094 0.087 0.000 1.053 405 V CA 2.044 64.381 62.300 0.062 0.000 1.027 405 V CB -0.683 31.167 31.823 0.044 0.000 0.646 405 V HN 0.409 nan 8.190 nan 0.000 0.447 406 D N 0.488 120.936 120.400 0.080 0.000 2.104 406 D HA -0.166 3.817 4.640 -1.095 0.000 0.194 406 D C 2.237 178.585 176.300 0.080 0.000 0.994 406 D CA 1.802 55.851 54.000 0.082 0.000 0.830 406 D CB -0.403 40.438 40.800 0.070 0.000 0.959 406 D HN 0.454 nan 8.370 nan 0.000 0.452 407 A N 1.097 123.959 122.820 0.070 0.000 1.902 407 A HA -0.062 3.601 4.320 -1.095 0.000 0.217 407 A C 2.334 179.977 177.584 0.099 0.000 1.181 407 A CA 2.351 54.431 52.037 0.073 0.000 0.623 407 A CB -0.702 18.328 19.000 0.050 0.000 0.818 407 A HN 0.249 nan 8.150 nan 0.000 0.443 408 A N -0.661 122.214 122.820 0.092 0.000 1.877 408 A HA -0.209 3.454 4.320 -1.095 0.000 0.216 408 A C 2.112 179.784 177.584 0.146 0.000 1.186 408 A CA 1.631 53.735 52.037 0.111 0.000 0.620 408 A CB -0.579 18.476 19.000 0.090 0.000 0.822 408 A HN 0.648 nan 8.150 nan 0.000 0.443 409 Q N -0.787 119.092 119.800 0.131 0.000 2.297 409 Q HA 0.033 3.716 4.340 -1.095 0.000 0.204 409 Q C 2.300 178.352 176.000 0.088 0.000 0.962 409 Q CA 0.891 56.769 55.803 0.125 0.000 0.879 409 Q CB -0.285 28.538 28.738 0.143 0.000 0.947 409 Q HN 0.690 nan 8.270 nan 0.000 0.462 410 A N 0.381 123.256 122.820 0.092 0.000 1.897 410 A HA -0.203 3.459 4.320 -1.095 0.000 0.215 410 A C 1.880 179.494 177.584 0.050 0.000 1.181 410 A CA 1.100 53.176 52.037 0.065 0.000 0.620 410 A CB -0.744 18.300 19.000 0.073 0.000 0.821 410 A HN 0.478 nan 8.150 nan 0.000 0.443 411 Y N 0.876 121.180 120.300 0.007 0.000 2.145 411 Y HA -0.113 3.781 4.550 -1.094 0.000 0.286 411 Y C 2.617 178.506 175.900 -0.017 0.000 1.145 411 Y CA 1.248 59.343 58.100 -0.008 0.000 1.148 411 Y CB -0.659 37.792 38.460 -0.016 0.000 0.981 411 Y HN 0.304 nan 8.280 nan 0.000 0.507 412 A N 0.583 123.321 122.820 -0.137 0.000 1.892 412 A HA -0.280 3.382 4.320 -1.095 0.000 0.218 412 A C 2.356 179.805 177.584 -0.225 0.000 1.188 412 A CA 2.186 54.102 52.037 -0.202 0.000 0.631 412 A CB -0.885 18.085 19.000 -0.050 0.000 0.822 412 A HN 0.543 nan 8.150 nan 0.000 0.447 413 K N 0.213 120.535 120.400 -0.129 0.000 2.097 413 K HA -0.149 3.514 4.320 -1.095 0.000 0.206 413 K C 2.197 178.713 176.600 -0.140 0.000 1.049 413 K CA 1.664 57.893 56.287 -0.097 0.000 0.933 413 K CB -0.209 32.270 32.500 -0.036 0.000 0.717 413 K HN 0.621 nan 8.250 nan 0.000 0.442 414 S N 0.057 115.639 115.700 -0.196 0.000 2.469 414 S HA -0.065 3.748 4.470 -1.095 0.000 0.238 414 S C 0.939 175.399 174.600 -0.233 0.000 0.998 414 S CA 0.581 58.666 58.200 -0.192 0.000 0.957 414 S CB -0.727 62.365 63.200 -0.181 0.000 0.764 414 S HN 0.199 nan 8.310 nan 0.000 0.514 415 V N 0.000 119.724 119.914 -0.317 0.000 2.409 415 V HA 0.000 3.463 4.120 -1.095 0.000 0.244 415 V CA 0.000 62.149 62.300 -0.252 0.000 1.235 415 V CB 0.000 31.619 31.823 -0.340 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556