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_A 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 0.005 0.000 1.107 37 S CB 0.000 63.208 63.200 0.013 0.000 0.593 38 K N 2.457 122.864 120.400 0.012 0.000 2.209 38 K HA -0.067 4.254 4.320 0.001 0.000 0.204 38 K C 2.156 178.773 176.600 0.028 0.000 1.048 38 K CA 1.418 57.714 56.287 0.016 0.000 0.940 38 K CB -0.183 32.322 32.500 0.009 0.000 0.729 38 K HN 0.646 nan 8.250 nan 0.000 0.451 39 A N 1.824 124.663 122.820 0.032 0.000 1.898 39 A HA -0.178 4.143 4.320 0.001 0.000 0.216 39 A C 1.603 179.226 177.584 0.066 0.000 1.181 39 A CA 1.624 53.687 52.037 0.044 0.000 0.620 39 A CB -0.243 18.783 19.000 0.043 0.000 0.819 39 A HN 0.154 nan 8.150 nan 0.000 0.442 40 D N 0.061 120.500 120.400 0.066 0.000 2.097 40 D HA -0.116 4.524 4.640 0.001 0.000 0.197 40 D C 1.883 178.254 176.300 0.118 0.000 0.984 40 D CA 1.370 55.425 54.000 0.092 0.000 0.826 40 D CB -0.311 40.523 40.800 0.058 0.000 0.973 40 D HN 0.481 nan 8.370 nan 0.000 0.460 41 K N 0.848 121.297 120.400 0.081 0.000 2.103 41 K HA -0.070 4.250 4.320 0.001 0.000 0.207 41 K C 2.148 178.811 176.600 0.105 0.000 1.048 41 K CA 1.102 57.450 56.287 0.100 0.000 0.930 41 K CB -0.062 32.469 32.500 0.051 0.000 0.716 41 K HN 0.024 nan 8.250 nan 0.000 0.444 42 A N 1.567 124.429 122.820 0.070 0.000 1.877 42 A HA -0.166 4.155 4.320 0.001 0.000 0.216 42 A C 2.134 179.743 177.584 0.041 0.000 1.186 42 A CA 1.236 53.297 52.037 0.039 0.000 0.620 42 A CB -0.561 18.456 19.000 0.028 0.000 0.822 42 A HN 0.241 nan 8.150 nan 0.000 0.443 43 L N -0.846 120.434 121.223 0.096 0.000 1.976 43 L HA -0.164 4.177 4.340 0.001 0.000 0.209 43 L C 2.361 179.339 176.870 0.180 0.000 1.071 43 L CA 2.983 57.901 54.840 0.128 0.000 0.746 43 L CB -1.065 41.128 42.059 0.224 0.000 0.890 43 L HN 0.601 nan 8.230 nan 0.000 0.432 44 H N -0.549 118.628 119.070 0.178 0.000 2.353 44 H HA -0.245 4.311 4.556 0.001 0.000 0.298 44 H C 1.888 177.261 175.328 0.076 0.000 1.103 44 H CA 2.225 58.400 56.048 0.212 0.000 1.293 44 H CB -0.452 29.377 29.762 0.112 0.000 1.372 44 H HN 0.612 nan 8.280 nan 0.000 0.501 45 D N -0.356 120.036 120.400 -0.014 0.000 2.311 45 D HA -0.147 4.494 4.640 0.001 0.000 0.212 45 D C 2.036 178.221 176.300 -0.191 0.000 0.972 45 D CA 1.016 54.945 54.000 -0.120 0.000 0.887 45 D CB -0.166 40.605 40.800 -0.048 0.000 0.915 45 D HN 0.432 nan 8.370 nan 0.000 0.497 46 K N -1.142 119.083 120.400 -0.293 0.000 2.366 46 K HA -0.018 4.302 4.320 0.001 0.000 0.198 46 K C -0.370 175.903 176.600 -0.545 0.000 1.044 46 K CA 0.241 56.252 56.287 -0.460 0.000 0.973 46 K CB 0.073 32.187 32.500 -0.643 0.000 0.767 46 K HN 0.046 nan 8.250 nan 0.000 0.475 47 F N 0.743 120.627 119.950 -0.111 0.000 2.425 47 F HA 0.271 4.799 4.527 0.002 0.000 0.331 47 F C -0.060 175.660 175.800 -0.135 0.000 1.085 47 F CA -1.467 56.482 58.000 -0.084 0.000 1.028 47 F CB 0.863 39.832 39.000 -0.052 0.000 1.177 47 F HN -0.226 nan 8.300 nan 0.000 0.487 48 L N 3.111 124.454 121.223 0.199 0.000 2.315 48 L HA 0.413 4.754 4.340 0.001 0.000 0.283 48 L C 0.150 177.143 176.870 0.206 0.000 1.089 48 L CA 0.048 54.992 54.840 0.173 0.000 0.833 48 L CB -0.124 42.063 42.059 0.214 0.000 1.170 48 L HN 0.738 nan 8.230 nan 0.000 0.442 49 T N 3.618 118.215 114.554 0.071 0.000 2.895 49 T HA 0.786 5.137 4.350 0.001 0.000 0.283 49 T C -0.586 174.288 174.700 0.290 0.000 1.014 49 T CA -0.792 61.341 62.100 0.056 0.000 1.037 49 T CB 1.617 70.112 68.868 -0.622 0.000 1.006 49 T HN 0.712 nan 8.240 nan 0.000 0.468 50 L N -1.007 120.533 121.223 0.528 0.000 2.556 50 L HA 0.795 5.136 4.340 0.001 0.000 0.257 50 L C -1.680 175.526 176.870 0.560 0.000 0.955 50 L CA -0.802 54.341 54.840 0.505 0.000 0.850 50 L CB 2.156 44.637 42.059 0.704 0.000 1.398 50 L HN 0.751 nan 8.230 nan 0.000 0.412 51 D N 0.839 121.509 120.400 0.450 0.000 2.362 51 D HA 0.359 5.000 4.640 0.001 0.000 0.247 51 D C 0.259 176.781 176.300 0.369 0.000 1.050 51 D CA 0.201 54.447 54.000 0.410 0.000 0.839 51 D CB 2.531 43.577 40.800 0.410 0.000 1.283 51 D HN 0.897 nan 8.370 nan 0.000 0.477 52 T N 0.471 115.199 114.554 0.291 0.000 3.169 52 T HA 0.035 4.386 4.350 0.001 0.000 0.250 52 T C 0.556 175.386 174.700 0.216 0.000 1.111 52 T CA 0.281 62.508 62.100 0.212 0.000 1.010 52 T CB -0.281 68.588 68.868 0.002 0.000 0.984 52 T HN 0.456 nan 8.240 nan 0.000 0.537 53 H N 0.281 119.387 119.070 0.059 0.000 2.696 53 H HA 0.422 4.979 4.556 0.001 0.000 0.221 53 H C -1.098 174.176 175.328 -0.089 0.000 1.399 53 H CA -0.669 55.339 56.048 -0.067 0.000 1.408 53 H CB -0.400 29.191 29.762 -0.285 0.000 1.853 53 H HN 0.218 nan 8.280 nan 0.000 0.546 54 L N 2.167 123.248 121.223 -0.236 0.000 2.295 54 L HA 0.185 4.526 4.340 0.001 0.000 0.288 54 L C 0.561 177.213 176.870 -0.363 0.000 1.079 54 L CA -0.183 54.491 54.840 -0.277 0.000 0.830 54 L CB 0.806 42.538 42.059 -0.545 0.000 1.200 54 L HN 0.526 nan 8.230 nan 0.000 0.438 55 D N 1.232 121.439 120.400 -0.322 0.000 2.336 55 D HA -0.052 4.589 4.640 0.001 0.000 0.229 55 D C 1.671 177.728 176.300 -0.404 0.000 1.061 55 D CA 0.377 54.165 54.000 -0.353 0.000 0.875 55 D CB 0.386 41.010 40.800 -0.294 0.000 0.904 55 D HN 0.565 nan 8.370 nan 0.000 0.525 56 T N 1.026 115.368 114.554 -0.354 0.000 2.760 56 T HA -0.160 4.191 4.350 0.001 0.000 0.269 56 T C -0.869 173.292 174.700 -0.898 0.000 1.047 56 T CA 0.850 62.683 62.100 -0.446 0.000 1.139 56 T CB -1.114 67.749 68.868 -0.008 0.000 0.855 56 T HN 0.260 nan 8.240 nan 0.000 0.471 57 P HA -0.020 nan 4.420 nan 0.000 0.220 57 P C 1.369 178.147 177.300 -0.870 0.000 1.144 57 P CA 1.065 63.283 63.100 -1.469 0.000 0.800 57 P CB -0.235 31.083 31.700 -0.636 0.000 0.772 58 A N -1.277 121.162 122.820 -0.635 0.000 2.070 58 A HA -0.213 4.108 4.320 0.001 0.000 0.220 58 A C 1.650 179.004 177.584 -0.384 0.000 1.159 58 A CA 1.431 53.225 52.037 -0.406 0.000 0.656 58 A CB -1.495 17.299 19.000 -0.344 0.000 0.800 58 A HN 0.368 nan 8.150 nan 0.000 0.453 59 H N -2.715 116.036 119.070 -0.532 0.000 2.562 59 H HA 0.116 4.673 4.556 0.002 0.000 0.267 59 H C 1.351 176.439 175.328 -0.401 0.000 0.959 59 H CA 0.075 55.700 56.048 -0.704 0.000 1.204 59 H CB 0.078 28.955 29.762 -1.475 0.000 1.430 59 H HN 0.449 nan 8.280 nan 0.000 0.545 60 F N 0.731 120.545 119.950 -0.227 0.000 2.161 60 F HA -0.093 4.435 4.527 0.001 0.000 0.300 60 F C 2.491 178.308 175.800 0.027 0.000 1.089 60 F CA 1.364 59.352 58.000 -0.021 0.000 1.282 60 F CB -1.048 37.929 39.000 -0.039 0.000 1.010 60 F HN 0.195 nan 8.300 nan 0.000 0.485 61 G N -0.586 108.316 108.800 0.171 0.000 2.920 61 G HA2 -0.077 3.884 3.960 0.001 0.000 0.208 61 G HA3 -0.077 3.884 3.960 0.001 0.000 0.208 61 G C 0.900 175.874 174.900 0.123 0.000 1.159 61 G CA -0.388 44.789 45.100 0.128 0.000 0.784 61 G HN 0.135 nan 8.290 nan 0.000 0.535 62 R N 1.108 121.684 120.500 0.127 0.000 2.442 62 R HA 0.195 4.536 4.340 0.001 0.000 0.291 62 R C -2.390 174.028 176.300 0.196 0.000 1.069 62 R CA -1.455 54.725 56.100 0.132 0.000 1.022 62 R CB 0.356 30.706 30.300 0.083 0.000 0.976 62 R HN -0.068 nan 8.270 nan 0.000 0.443 63 P HA -0.050 nan 4.420 nan 0.000 0.256 63 P C 0.272 177.670 177.300 0.164 0.000 1.173 63 P CA 1.308 64.489 63.100 0.135 0.000 0.768 63 P CB 0.553 32.314 31.700 0.101 0.000 0.758 64 G N 1.967 110.855 108.800 0.147 0.000 2.212 64 G HA2 -0.282 3.679 3.960 0.001 0.000 0.266 64 G HA3 -0.282 3.679 3.960 0.001 0.000 0.266 64 G C 0.032 175.034 174.900 0.170 0.000 0.978 64 G CA -0.330 44.847 45.100 0.127 0.000 0.632 64 G HN 0.512 nan 8.290 nan 0.000 0.537 65 W N 2.001 123.345 121.300 0.073 0.000 2.264 65 W HA 0.518 5.179 4.660 0.002 0.000 0.331 65 W C -0.079 176.491 176.519 0.085 0.000 1.364 65 W CA 0.746 58.148 57.345 0.095 0.000 1.253 65 W CB 0.675 30.183 29.460 0.080 0.000 1.215 65 W HN 0.106 nan 8.180 nan 0.000 0.561 66 D N 6.002 126.165 120.400 -0.394 0.000 2.788 66 D HA 0.071 4.712 4.640 0.001 0.000 0.247 66 D C 0.537 176.464 176.300 -0.622 0.000 1.236 66 D CA -0.493 53.315 54.000 -0.320 0.000 0.898 66 D CB 1.515 42.196 40.800 -0.199 0.000 1.401 66 D HN 0.560 nan 8.370 nan 0.000 0.549 67 I N 2.925 123.261 120.570 -0.390 0.000 2.700 67 I HA -0.193 3.978 4.170 0.001 0.000 0.261 67 I C 1.771 177.834 176.117 -0.090 0.000 1.219 67 I CA 1.007 62.179 61.300 -0.213 0.000 1.463 67 I CB 0.317 38.315 38.000 -0.004 0.000 1.092 67 I HN 0.461 nan 8.210 nan 0.000 0.452 68 A N -0.315 122.436 122.820 -0.116 0.000 2.066 68 A HA -0.068 4.253 4.320 0.001 0.000 0.218 68 A C 0.865 178.381 177.584 -0.114 0.000 1.157 68 A CA 0.621 52.626 52.037 -0.053 0.000 0.670 68 A CB -0.327 18.642 19.000 -0.052 0.000 0.804 68 A HN 0.340 nan 8.150 nan 0.000 0.453 69 D N -0.344 119.916 120.400 -0.233 0.000 2.344 69 D HA 0.164 4.804 4.640 0.001 0.000 0.244 69 D C -0.151 175.875 176.300 -0.456 0.000 1.134 69 D CA 0.064 53.848 54.000 -0.360 0.000 0.930 69 D CB 0.264 40.739 40.800 -0.540 0.000 1.175 69 D HN 0.363 nan 8.370 nan 0.000 0.437 70 H N 1.651 120.434 119.070 -0.477 0.000 2.527 70 H HA 0.197 4.754 4.556 0.002 0.000 0.321 70 H C -0.524 174.491 175.328 -0.521 0.000 1.087 70 H CA 0.022 55.863 56.048 -0.346 0.000 1.337 70 H CB 0.436 30.081 29.762 -0.195 0.000 1.440 70 H HN 0.429 nan 8.280 nan 0.000 0.490 71 H N 2.642 121.550 119.070 -0.270 0.000 2.771 71 H HA 0.279 4.836 4.556 0.001 0.000 0.367 71 H C -0.339 174.915 175.328 -0.125 0.000 1.172 71 H CA -0.897 55.099 56.048 -0.088 0.000 1.186 71 H CB 1.984 31.728 29.762 -0.030 0.000 1.790 71 H HN 0.581 nan 8.280 nan 0.000 0.556 72 E N 1.556 121.791 120.200 0.058 0.000 2.165 72 E HA 0.068 4.418 4.350 0.001 0.000 0.266 72 E C 0.769 177.304 176.600 -0.109 0.000 0.889 72 E CA -0.478 55.862 56.400 -0.100 0.000 0.756 72 E CB 3.236 32.728 29.700 -0.347 0.000 1.131 72 E HN 0.346 nan 8.360 nan 0.000 0.411 73 V N 3.682 123.541 119.914 -0.092 0.000 2.380 73 V HA -0.281 3.840 4.120 0.001 0.000 0.251 73 V C 1.980 178.003 176.094 -0.119 0.000 1.063 73 V CA 2.695 64.964 62.300 -0.051 0.000 1.055 73 V CB -0.035 31.780 31.823 -0.013 0.000 0.657 73 V HN 0.754 nan 8.190 nan 0.000 0.455 74 E N -1.383 118.715 120.200 -0.170 0.000 2.150 74 E HA -0.232 4.119 4.350 0.001 0.000 0.193 74 E C 1.849 178.386 176.600 -0.105 0.000 0.985 74 E CA 1.781 58.096 56.400 -0.143 0.000 0.814 74 E CB -0.150 29.472 29.700 -0.131 0.000 0.752 74 E HN 0.915 nan 8.360 nan 0.000 0.466 75 H N -2.090 116.844 119.070 -0.226 0.000 2.615 75 H HA 0.091 4.648 4.556 0.001 0.000 0.275 75 H C 1.014 176.161 175.328 -0.301 0.000 0.981 75 H CA 0.618 56.525 56.048 -0.235 0.000 1.252 75 H CB 0.537 30.250 29.762 -0.082 0.000 1.447 75 H HN 0.070 nan 8.280 nan 0.000 0.498 76 D N -1.016 119.322 120.400 -0.103 0.000 2.417 76 D HA 0.005 4.646 4.640 0.001 0.000 0.207 76 D C -0.050 176.252 176.300 0.003 0.000 1.075 76 D CA -0.048 53.946 54.000 -0.011 0.000 0.851 76 D CB 0.297 41.190 40.800 0.156 0.000 0.976 76 D HN 0.110 nan 8.370 nan 0.000 0.505 77 F N -0.433 119.539 119.950 0.036 0.000 2.705 77 F HA -0.283 4.245 4.527 0.001 0.000 0.413 77 F C 0.656 176.454 175.800 -0.003 0.000 0.588 77 F CA 0.809 58.820 58.000 0.020 0.000 1.187 77 F CB -2.307 36.702 39.000 0.015 0.000 1.737 77 F HN 0.026 nan 8.300 nan 0.000 0.285 78 S N 0.306 116.041 115.700 0.059 0.000 2.610 78 S HA 0.568 5.039 4.470 0.001 0.000 0.273 78 S C 0.566 175.238 174.600 0.120 0.000 1.274 78 S CA -0.335 57.906 58.200 0.067 0.000 1.023 78 S CB 2.011 65.183 63.200 -0.046 0.000 0.962 78 S HN 0.400 nan 8.310 nan 0.000 0.523 79 Q N 0.337 120.225 119.800 0.147 0.000 2.164 79 Q HA 0.361 4.701 4.340 0.001 0.000 0.226 79 Q C -0.956 174.974 176.000 -0.117 0.000 0.813 79 Q CA -0.053 55.738 55.803 -0.019 0.000 0.978 79 Q CB 1.255 30.014 28.738 0.035 0.000 1.149 79 Q HN 0.571 nan 8.270 nan 0.000 0.489 80 V N 1.833 121.791 119.914 0.073 0.000 2.733 80 V HA 0.419 4.540 4.120 0.001 0.000 0.306 80 V C -1.365 174.915 176.094 0.309 0.000 1.084 80 V CA -0.852 61.510 62.300 0.104 0.000 0.905 80 V CB 2.077 33.979 31.823 0.132 0.000 1.010 80 V HN 0.325 nan 8.190 nan 0.000 0.424 81 D N 2.571 123.110 120.400 0.231 0.000 2.710 81 D HA 0.300 4.941 4.640 0.001 0.000 0.276 81 D C 0.283 176.699 176.300 0.194 0.000 1.267 81 D CA -0.805 53.360 54.000 0.276 0.000 0.772 81 D CB 1.288 42.231 40.800 0.239 0.000 1.299 81 D HN 0.286 nan 8.370 nan 0.000 0.421 82 L N 0.395 121.749 121.223 0.218 0.000 1.989 82 L HA 0.102 4.442 4.340 0.001 0.000 0.211 82 L C -1.065 175.831 176.870 0.043 0.000 1.071 82 L CA 2.124 57.062 54.840 0.162 0.000 0.749 82 L CB -1.602 40.566 42.059 0.182 0.000 0.890 82 L HN 0.458 nan 8.230 nan 0.000 0.431 83 P HA -0.176 nan 4.420 nan 0.000 0.215 83 P C 1.465 178.772 177.300 0.012 0.000 1.157 83 P CA 1.787 64.908 63.100 0.034 0.000 0.874 83 P CB -0.103 31.662 31.700 0.108 0.000 0.790 84 R N -1.505 118.959 120.500 -0.060 0.000 2.148 84 R HA 0.069 4.410 4.340 0.001 0.000 0.223 84 R C 2.330 178.585 176.300 -0.077 0.000 1.088 84 R CA 1.064 57.105 56.100 -0.097 0.000 0.985 84 R CB -0.536 29.647 30.300 -0.194 0.000 0.880 84 R HN 0.264 nan 8.270 nan 0.000 0.451 85 M N 0.006 119.584 119.600 -0.037 0.000 2.175 85 M HA -0.143 4.338 4.480 0.001 0.000 0.264 85 M C 1.471 177.740 176.300 -0.051 0.000 1.063 85 M CA 1.704 56.981 55.300 -0.038 0.000 1.119 85 M CB -0.233 32.369 32.600 0.002 0.000 1.377 85 M HN 0.234 nan 8.290 nan 0.000 0.415 86 N N -0.350 118.323 118.700 -0.045 0.000 2.135 86 N HA -0.187 4.554 4.740 0.001 0.000 0.186 86 N C 1.763 177.257 175.510 -0.026 0.000 1.027 86 N CA 0.855 53.879 53.050 -0.044 0.000 0.849 86 N CB -0.071 38.392 38.487 -0.040 0.000 1.002 86 N HN 0.376 nan 8.380 nan 0.000 0.425 87 Q N 0.356 120.143 119.800 -0.021 0.000 2.124 87 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 87 Q C 1.716 177.700 176.000 -0.027 0.000 0.977 87 Q CA 1.384 57.177 55.803 -0.017 0.000 0.850 87 Q CB -0.013 28.721 28.738 -0.006 0.000 0.901 87 Q HN 0.384 nan 8.270 nan 0.000 0.429 88 G N -1.089 107.682 108.800 -0.047 0.000 2.985 88 G HA2 0.181 4.141 3.960 0.001 0.000 0.209 88 G HA3 0.181 4.141 3.960 0.001 0.000 0.209 88 G C 0.754 175.681 174.900 0.044 0.000 1.165 88 G CA 0.259 45.325 45.100 -0.057 0.000 0.776 88 G HN 0.544 nan 8.290 nan 0.000 0.541 89 G N -0.456 108.375 108.800 0.051 0.000 2.273 89 G HA2 -0.208 3.752 3.960 0.001 0.000 0.280 89 G HA3 -0.208 3.752 3.960 0.001 0.000 0.280 89 G C 0.067 174.940 174.900 -0.045 0.000 1.047 89 G CA 0.299 45.433 45.100 0.058 0.000 0.869 89 G HN 0.747 nan 8.290 nan 0.000 0.502 90 L N 0.232 121.421 121.223 -0.057 0.000 2.257 90 L HA 0.568 4.909 4.340 0.001 0.000 0.290 90 L C 0.819 177.609 176.870 -0.132 0.000 1.044 90 L CA -0.403 54.382 54.840 -0.092 0.000 0.810 90 L CB 0.894 42.932 42.059 -0.036 0.000 1.193 90 L HN 0.121 nan 8.230 nan 0.000 0.425 91 D N 3.579 123.882 120.400 -0.161 0.000 2.289 91 D HA 0.225 4.865 4.640 0.001 0.000 0.207 91 D C 0.773 176.708 176.300 -0.608 0.000 0.966 91 D CA 1.087 54.964 54.000 -0.206 0.000 0.868 91 D CB 0.729 41.535 40.800 0.010 0.000 0.943 91 D HN 0.700 nan 8.370 nan 0.000 0.514 92 G N -1.392 106.983 108.800 -0.709 0.000 2.325 92 G HA2 0.487 4.448 3.960 0.001 0.000 0.295 92 G HA3 0.487 4.448 3.960 0.001 0.000 0.295 92 G C -0.840 173.856 174.900 -0.339 0.000 1.274 92 G CA -0.115 44.342 45.100 -1.071 0.000 0.857 92 G HN 0.393 nan 8.290 nan 0.000 0.499 93 G N -1.992 106.797 108.800 -0.019 0.000 2.315 93 G HA2 0.535 4.496 3.960 0.001 0.000 0.294 93 G HA3 0.535 4.496 3.960 0.001 0.000 0.294 93 G C -1.925 173.163 174.900 0.312 0.000 1.300 93 G CA -0.796 44.460 45.100 0.259 0.000 0.843 93 G HN 0.788 nan 8.290 nan 0.000 0.527 94 F N 0.630 120.702 119.950 0.203 0.000 2.371 94 F HA 0.550 5.078 4.527 0.002 0.000 0.363 94 F C -0.018 175.795 175.800 0.021 0.000 1.122 94 F CA -0.300 57.855 58.000 0.259 0.000 1.129 94 F CB 1.111 40.231 39.000 0.199 0.000 1.173 94 F HN 0.180 nan 8.300 nan 0.000 0.489 95 F N 3.519 123.605 119.950 0.227 0.000 2.421 95 F HA 0.325 4.852 4.527 0.001 0.000 0.358 95 F C 0.146 175.982 175.800 0.059 0.000 1.115 95 F CA -0.749 57.311 58.000 0.100 0.000 1.160 95 F CB 0.574 39.636 39.000 0.104 0.000 1.123 95 F HN 0.026 nan 8.300 nan 0.000 0.508 96 V N 4.881 124.805 119.914 0.016 0.000 2.614 96 V HA 0.132 4.253 4.120 0.001 0.000 0.291 96 V C 0.054 176.159 176.094 0.019 0.000 1.049 96 V CA -0.646 61.637 62.300 -0.027 0.000 1.038 96 V CB 1.205 32.851 31.823 -0.295 0.000 0.980 96 V HN 0.410 nan 8.190 nan 0.000 0.481 97 V N 6.110 126.068 119.914 0.073 0.000 2.294 97 V HA 0.320 4.440 4.120 0.001 0.000 0.272 97 V C -0.605 175.552 176.094 0.106 0.000 1.027 97 V CA -0.463 61.873 62.300 0.059 0.000 0.823 97 V CB 0.469 32.306 31.823 0.022 0.000 1.030 97 V HN 0.779 nan 8.190 nan 0.000 0.457 98 Y N 5.969 126.269 120.300 0.001 0.000 2.468 98 Y HA 0.817 5.368 4.550 0.001 0.000 0.342 98 Y C -0.878 175.052 175.900 0.051 0.000 1.021 98 Y CA -1.414 56.684 58.100 -0.003 0.000 1.079 98 Y CB 1.696 40.123 38.460 -0.054 0.000 1.226 98 Y HN 0.544 nan 8.280 nan 0.000 0.460 99 I N 4.595 124.543 120.570 -1.037 0.000 2.644 99 I HA 0.577 4.748 4.170 0.001 0.000 0.291 99 I C -0.212 175.311 176.117 -0.991 0.000 1.180 99 I CA -0.787 59.938 61.300 -0.957 0.000 1.040 99 I CB 1.622 39.420 38.000 -0.336 0.000 1.255 99 I HN 0.929 nan 8.210 nan 0.000 0.422 100 G N 4.238 112.561 108.800 -0.795 0.000 2.544 100 G HA2 0.196 4.157 3.960 0.001 0.000 0.242 100 G HA3 0.196 4.157 3.960 0.001 0.000 0.242 100 G C -0.449 174.323 174.900 -0.213 0.000 1.247 100 G CA -0.163 44.742 45.100 -0.325 0.000 0.840 100 G HN 0.633 nan 8.290 nan 0.000 0.578 101 Q N 0.135 119.823 119.800 -0.187 0.000 2.286 101 Q HA 0.484 4.825 4.340 0.001 0.000 0.267 101 Q C 0.591 176.157 176.000 -0.723 0.000 1.028 101 Q CA 0.729 56.226 55.803 -0.511 0.000 0.901 101 Q CB 0.773 29.344 28.738 -0.278 0.000 1.183 101 Q HN 0.615 nan 8.270 nan 0.000 0.392 102 G N 2.895 110.746 108.800 -1.582 0.000 3.008 102 G HA2 0.361 4.322 3.960 0.001 0.000 0.181 102 G HA3 0.361 4.322 3.960 0.001 0.000 0.181 102 G C -0.824 173.692 174.900 -0.640 0.000 1.309 102 G CA -0.630 43.930 45.100 -0.899 0.000 1.009 102 G HN 0.579 nan 8.290 nan 0.000 0.584 103 E N 0.285 120.408 120.200 -0.128 0.000 2.373 103 E HA 0.130 4.481 4.350 0.001 0.000 0.267 103 E C -0.075 176.536 176.600 0.018 0.000 1.032 103 E CA -0.020 56.349 56.400 -0.051 0.000 0.889 103 E CB 1.531 31.221 29.700 -0.015 0.000 0.984 103 E HN 0.222 nan 8.360 nan 0.000 0.425 104 L N 3.226 124.412 121.223 -0.061 0.000 2.536 104 L HA 0.151 4.492 4.340 0.001 0.000 0.242 104 L C 0.429 177.126 176.870 -0.288 0.000 1.280 104 L CA -0.245 54.546 54.840 -0.082 0.000 1.221 104 L CB -0.631 41.514 42.059 0.144 0.000 1.449 104 L HN 0.462 nan 8.230 nan 0.000 0.405 105 T N -5.131 109.080 114.554 -0.572 0.000 2.841 105 T HA 0.207 4.558 4.350 0.001 0.000 0.296 105 T C 0.682 175.119 174.700 -0.438 0.000 1.166 105 T CA -0.770 61.125 62.100 -0.342 0.000 1.007 105 T CB 2.340 71.128 68.868 -0.133 0.000 1.253 105 T HN 0.280 nan 8.240 nan 0.000 0.511 106 E N 0.519 120.670 120.200 -0.081 0.000 2.085 106 E HA -0.180 4.171 4.350 0.001 0.000 0.194 106 E C 1.726 178.349 176.600 0.038 0.000 0.994 106 E CA 1.357 57.803 56.400 0.076 0.000 0.801 106 E CB -0.050 29.708 29.700 0.097 0.000 0.743 106 E HN 0.622 nan 8.360 nan 0.000 0.453 107 K N -0.556 119.844 120.400 0.000 0.000 2.097 107 K HA -0.093 4.227 4.320 0.001 0.000 0.206 107 K C 2.149 178.778 176.600 0.049 0.000 1.049 107 K CA 1.022 57.325 56.287 0.027 0.000 0.933 107 K CB -0.218 32.288 32.500 0.010 0.000 0.717 107 K HN 0.209 nan 8.250 nan 0.000 0.442 108 G N 0.470 109.272 108.800 0.003 0.000 2.404 108 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 108 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 108 G C 1.138 176.035 174.900 -0.004 0.000 1.174 108 G CA 0.664 45.856 45.100 0.154 0.000 0.780 108 G HN 0.168 nan 8.290 nan 0.000 0.537 109 Y N 1.884 122.185 120.300 0.003 0.000 2.181 109 Y HA -0.130 4.420 4.550 0.002 0.000 0.288 109 Y C 3.326 179.118 175.900 -0.181 0.000 1.146 109 Y CA 1.257 59.239 58.100 -0.196 0.000 1.164 109 Y CB -1.293 37.142 38.460 -0.042 0.000 0.982 109 Y HN 0.337 nan 8.280 nan 0.000 0.515 110 T N -2.340 112.273 114.554 0.100 0.000 2.777 110 T HA -0.281 4.069 4.350 0.001 0.000 0.266 110 T C 1.849 176.564 174.700 0.024 0.000 1.040 110 T CA 1.419 63.553 62.100 0.057 0.000 1.141 110 T CB -1.164 67.749 68.868 0.075 0.000 0.868 110 T HN 0.407 nan 8.240 nan 0.000 0.444 111 Y N 2.669 122.925 120.300 -0.074 0.000 2.145 111 Y HA 0.079 4.630 4.550 0.001 0.000 0.286 111 Y C 2.748 178.564 175.900 -0.139 0.000 1.145 111 Y CA 1.080 59.139 58.100 -0.069 0.000 1.148 111 Y CB -0.996 37.437 38.460 -0.045 0.000 0.981 111 Y HN 0.291 nan 8.280 nan 0.000 0.507 112 A N 1.096 123.602 122.820 -0.523 0.000 1.902 112 A HA -0.199 4.122 4.320 0.001 0.000 0.217 112 A C 2.445 179.816 177.584 -0.356 0.000 1.181 112 A CA 1.787 53.353 52.037 -0.784 0.000 0.623 112 A CB -0.916 17.142 19.000 -1.570 0.000 0.818 112 A HN 0.585 nan 8.150 nan 0.000 0.443 113 R N -0.225 120.154 120.500 -0.201 0.000 2.080 113 R HA -0.204 4.137 4.340 0.001 0.000 0.236 113 R C 1.487 177.809 176.300 0.037 0.000 1.137 113 R CA 2.156 58.259 56.100 0.004 0.000 0.943 113 R CB -0.512 29.792 30.300 0.007 0.000 0.846 113 R HN 0.429 nan 8.270 nan 0.000 0.431 114 D N -0.488 119.888 120.400 -0.041 0.000 2.117 114 D HA -0.195 4.446 4.640 0.001 0.000 0.197 114 D C 1.630 177.918 176.300 -0.021 0.000 0.987 114 D CA 1.232 55.216 54.000 -0.028 0.000 0.829 114 D CB -0.494 40.280 40.800 -0.043 0.000 0.961 114 D HN 0.343 nan 8.370 nan 0.000 0.460 115 Y N 1.354 121.488 120.300 -0.278 0.000 2.145 115 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 115 Y C 2.328 178.184 175.900 -0.074 0.000 1.145 115 Y CA 1.967 59.910 58.100 -0.262 0.000 1.148 115 Y CB -0.208 37.907 38.460 -0.575 0.000 0.981 115 Y HN -0.039 nan 8.280 nan 0.000 0.507 116 A N 0.099 123.021 122.820 0.171 0.000 1.930 116 A HA -0.143 4.178 4.320 0.001 0.000 0.217 116 A C 2.252 180.004 177.584 0.280 0.000 1.175 116 A CA 1.648 53.786 52.037 0.169 0.000 0.627 116 A CB -1.088 17.948 19.000 0.061 0.000 0.815 116 A HN 0.568 nan 8.150 nan 0.000 0.443 117 L N -1.617 119.800 121.223 0.323 0.000 2.046 117 L HA -0.221 4.120 4.340 0.001 0.000 0.208 117 L C 2.663 179.604 176.870 0.117 0.000 1.077 117 L CA 1.848 56.825 54.840 0.228 0.000 0.747 117 L CB -0.569 41.527 42.059 0.061 0.000 0.896 117 L HN 0.610 nan 8.230 nan 0.000 0.432 118 H N -0.172 118.875 119.070 -0.038 0.000 2.389 118 H HA -0.170 4.387 4.556 0.001 0.000 0.299 118 H C 2.271 177.539 175.328 -0.100 0.000 1.081 118 H CA 1.525 57.516 56.048 -0.095 0.000 1.345 118 H CB 0.132 29.787 29.762 -0.178 0.000 1.393 118 H HN -0.022 nan 8.280 nan 0.000 0.520 119 R N -0.112 120.285 120.500 -0.172 0.000 2.092 119 R HA -0.056 4.285 4.340 0.001 0.000 0.231 119 R C 2.102 178.360 176.300 -0.069 0.000 1.119 119 R CA 2.008 58.002 56.100 -0.176 0.000 0.970 119 R CB -0.908 29.309 30.300 -0.137 0.000 0.864 119 R HN 0.349 nan 8.270 nan 0.000 0.440 120 T N 0.789 115.357 114.554 0.023 0.000 2.746 120 T HA -0.049 4.302 4.350 0.001 0.000 0.267 120 T C 1.809 176.520 174.700 0.018 0.000 1.039 120 T CA 1.606 63.757 62.100 0.085 0.000 1.142 120 T CB -0.176 68.825 68.868 0.221 0.000 0.866 120 T HN 0.169 nan 8.240 nan 0.000 0.444 121 I N 0.970 121.512 120.570 -0.047 0.000 2.286 121 I HA -0.160 4.011 4.170 0.001 0.000 0.248 121 I C 2.588 178.630 176.117 -0.124 0.000 1.115 121 I CA 1.327 62.573 61.300 -0.090 0.000 1.392 121 I CB -0.385 37.545 38.000 -0.116 0.000 1.065 121 I HN 0.348 nan 8.210 nan 0.000 0.418 122 E N 0.876 120.966 120.200 -0.183 0.000 2.110 122 E HA -0.210 4.140 4.350 0.001 0.000 0.193 122 E C 2.289 178.929 176.600 0.068 0.000 0.988 122 E CA 1.255 57.603 56.400 -0.086 0.000 0.804 122 E CB -0.075 29.588 29.700 -0.062 0.000 0.745 122 E HN 0.517 nan 8.360 nan 0.000 0.458 123 I N 0.788 121.432 120.570 0.125 0.000 2.179 123 I HA -0.263 3.908 4.170 0.001 0.000 0.242 123 I C 2.465 178.557 176.117 -0.043 0.000 1.088 123 I CA 1.112 62.509 61.300 0.161 0.000 1.357 123 I CB -0.218 37.868 38.000 0.144 0.000 1.051 123 I HN 0.024 nan 8.210 nan 0.000 0.409 124 R N 0.607 121.082 120.500 -0.042 0.000 2.152 124 R HA -0.152 4.188 4.340 0.001 0.000 0.232 124 R C 2.056 178.292 176.300 -0.106 0.000 1.117 124 R CA 1.164 57.221 56.100 -0.072 0.000 0.981 124 R CB -0.215 30.059 30.300 -0.044 0.000 0.870 124 R HN 0.500 nan 8.270 nan 0.000 0.451 125 E N 0.374 120.506 120.200 -0.113 0.000 2.107 125 E HA -0.151 4.200 4.350 0.001 0.000 0.191 125 E C 2.024 178.504 176.600 -0.199 0.000 0.982 125 E CA 0.729 57.053 56.400 -0.126 0.000 0.809 125 E CB -0.071 29.566 29.700 -0.104 0.000 0.756 125 E HN 0.181 nan 8.360 nan 0.000 0.459 126 M N 1.126 120.537 119.600 -0.315 0.000 2.080 126 M HA -0.172 4.308 4.480 0.001 0.000 0.260 126 M C 2.056 178.111 176.300 -0.409 0.000 1.068 126 M CA 1.601 56.594 55.300 -0.512 0.000 1.109 126 M CB -0.374 31.625 32.600 -1.003 0.000 1.342 126 M HN 0.145 nan 8.290 nan 0.000 0.405 127 L N 0.258 121.279 121.223 -0.337 0.000 2.083 127 L HA -0.158 4.183 4.340 0.001 0.000 0.209 127 L C 2.682 179.471 176.870 -0.135 0.000 1.083 127 L CA 1.180 55.883 54.840 -0.229 0.000 0.752 127 L CB -0.989 40.968 42.059 -0.171 0.000 0.899 127 L HN 0.383 nan 8.230 nan 0.000 0.433 128 A N -0.234 122.510 122.820 -0.126 0.000 2.014 128 A HA 0.011 4.332 4.320 0.001 0.000 0.218 128 A C 2.384 179.919 177.584 -0.082 0.000 1.163 128 A CA 1.349 53.334 52.037 -0.085 0.000 0.652 128 A CB -0.424 18.531 19.000 -0.074 0.000 0.808 128 A HN 0.375 nan 8.150 nan 0.000 0.449 129 A N -0.700 122.052 122.820 -0.113 0.000 2.169 129 A HA 0.098 4.419 4.320 0.001 0.000 0.212 129 A C 0.828 178.364 177.584 -0.080 0.000 1.153 129 A CA 0.422 52.401 52.037 -0.098 0.000 0.756 129 A CB -0.072 18.854 19.000 -0.123 0.000 0.813 129 A HN 0.466 nan 8.150 nan 0.000 0.471 130 N N -0.001 118.654 118.700 -0.076 0.000 2.679 130 N HA 0.128 4.869 4.740 0.001 0.000 0.302 130 N C -2.375 173.167 175.510 0.053 0.000 1.941 130 N CA -0.821 52.232 53.050 0.004 0.000 0.875 130 N CB 1.117 39.630 38.487 0.042 0.000 1.278 130 N HN 0.268 nan 8.380 nan 0.000 0.490 131 P HA -0.076 nan 4.420 nan 0.000 0.220 131 P C 0.370 177.679 177.300 0.015 0.000 1.148 131 P CA 1.164 64.271 63.100 0.011 0.000 0.803 131 P CB 0.526 32.220 31.700 -0.010 0.000 0.782 132 D N -0.650 119.758 120.400 0.013 0.000 2.333 132 D HA -0.022 4.619 4.640 0.001 0.000 0.208 132 D C 1.691 177.979 176.300 -0.019 0.000 0.984 132 D CA 1.435 55.431 54.000 -0.005 0.000 0.873 132 D CB -0.039 40.755 40.800 -0.011 0.000 0.935 132 D HN 0.357 nan 8.370 nan 0.000 0.521 133 T N -3.198 111.358 114.554 0.004 0.000 2.959 133 T HA 0.222 4.573 4.350 0.001 0.000 0.254 133 T C 0.395 174.933 174.700 -0.270 0.000 1.003 133 T CA -0.266 61.773 62.100 -0.102 0.000 0.950 133 T CB 0.365 69.197 68.868 -0.060 0.000 1.090 133 T HN -0.153 nan 8.240 nan 0.000 0.503 134 F N 0.650 120.560 119.950 -0.065 0.000 2.603 134 F HA 0.775 5.302 4.527 0.001 0.000 0.317 134 F C -0.282 175.471 175.800 -0.078 0.000 1.066 134 F CA -1.018 56.933 58.000 -0.081 0.000 0.941 134 F CB 2.362 41.282 39.000 -0.133 0.000 1.291 134 F HN 0.026 nan 8.300 nan 0.000 0.472 135 E N 1.982 122.270 120.200 0.145 0.000 2.381 135 E HA 0.267 4.618 4.350 0.001 0.000 0.286 135 E C -1.515 175.090 176.600 0.008 0.000 0.960 135 E CA -0.773 55.654 56.400 0.044 0.000 0.793 135 E CB 2.143 31.851 29.700 0.013 0.000 1.225 135 E HN 0.712 nan 8.360 nan 0.000 0.420 136 M N 2.929 122.502 119.600 -0.046 0.000 2.238 136 M HA 0.445 4.926 4.480 0.001 0.000 0.347 136 M C -0.866 175.330 176.300 -0.174 0.000 1.173 136 M CA 0.125 55.367 55.300 -0.097 0.000 1.147 136 M CB 0.603 33.152 32.600 -0.085 0.000 1.547 136 M HN 0.588 nan 8.290 nan 0.000 0.455 137 A N 5.450 128.053 122.820 -0.362 0.000 2.342 137 A HA 0.614 4.935 4.320 0.001 0.000 0.323 137 A C -0.219 177.028 177.584 -0.561 0.000 1.125 137 A CA -0.764 50.904 52.037 -0.614 0.000 0.785 137 A CB 0.973 19.258 19.000 -1.192 0.000 1.221 137 A HN 1.062 nan 8.150 nan 0.000 0.463 138 L N 0.968 122.055 121.223 -0.227 0.000 2.685 138 L HA 0.196 4.537 4.340 0.001 0.000 0.235 138 L C 1.119 178.140 176.870 0.252 0.000 1.070 138 L CA 0.896 55.757 54.840 0.034 0.000 0.888 138 L CB 0.326 42.375 42.059 -0.016 0.000 1.203 138 L HN 0.875 nan 8.230 nan 0.000 0.499 139 T N -4.396 110.260 114.554 0.171 0.000 2.907 139 T HA 0.239 4.590 4.350 0.001 0.000 0.290 139 T C 0.996 175.847 174.700 0.253 0.000 1.066 139 T CA 0.057 62.297 62.100 0.233 0.000 1.012 139 T CB 1.783 70.719 68.868 0.114 0.000 1.184 139 T HN 0.051 nan 8.240 nan 0.000 0.522 140 S N 0.155 115.986 115.700 0.218 0.000 2.402 140 S HA -0.130 4.341 4.470 0.001 0.000 0.229 140 S C 1.270 175.893 174.600 0.038 0.000 1.021 140 S CA 1.216 59.509 58.200 0.154 0.000 0.974 140 S CB -0.790 62.475 63.200 0.108 0.000 0.800 140 S HN 0.723 nan 8.310 nan 0.000 0.484 141 D N 2.073 122.493 120.400 0.034 0.000 2.144 141 D HA -0.066 4.575 4.640 0.001 0.000 0.199 141 D C 1.577 177.853 176.300 -0.040 0.000 0.984 141 D CA 1.203 55.203 54.000 0.000 0.000 0.834 141 D CB -0.505 40.303 40.800 0.012 0.000 0.955 141 D HN 0.392 nan 8.370 nan 0.000 0.465 142 D N 0.513 120.878 120.400 -0.058 0.000 2.097 142 D HA -0.118 4.523 4.640 0.001 0.000 0.195 142 D C 2.038 178.225 176.300 -0.188 0.000 0.989 142 D CA 1.301 55.232 54.000 -0.115 0.000 0.827 142 D CB -0.290 40.415 40.800 -0.159 0.000 0.966 142 D HN 0.130 nan 8.370 nan 0.000 0.456 143 A N 1.302 123.937 122.820 -0.309 0.000 1.865 143 A HA -0.228 4.092 4.320 0.001 0.000 0.217 143 A C 2.222 179.598 177.584 -0.346 0.000 1.191 143 A CA 1.605 53.269 52.037 -0.622 0.000 0.623 143 A CB -0.542 17.921 19.000 -0.894 0.000 0.826 143 A HN 0.140 nan 8.150 nan 0.000 0.444 144 R N -1.198 119.191 120.500 -0.185 0.000 2.081 144 R HA -0.112 4.229 4.340 0.001 0.000 0.235 144 R C 2.582 178.863 176.300 -0.032 0.000 1.131 144 R CA 1.481 57.540 56.100 -0.069 0.000 0.960 144 R CB -0.339 29.944 30.300 -0.029 0.000 0.856 144 R HN 0.594 nan 8.270 nan 0.000 0.436 145 R N 1.147 121.622 120.500 -0.041 0.000 2.073 145 R HA -0.120 4.221 4.340 0.001 0.000 0.234 145 R C 2.179 178.473 176.300 -0.011 0.000 1.134 145 R CA 1.514 57.601 56.100 -0.022 0.000 0.952 145 R CB -0.253 30.031 30.300 -0.027 0.000 0.850 145 R HN 0.181 nan 8.270 nan 0.000 0.433 146 I N 0.848 121.411 120.570 -0.012 0.000 2.226 146 I HA -0.248 3.923 4.170 0.001 0.000 0.245 146 I C 2.626 178.780 176.117 0.061 0.000 1.100 146 I CA 1.275 62.590 61.300 0.026 0.000 1.374 146 I CB -0.423 37.613 38.000 0.060 0.000 1.057 146 I HN 0.305 nan 8.210 nan 0.000 0.413 147 A N 0.908 123.790 122.820 0.103 0.000 1.877 147 A HA -0.230 4.091 4.320 0.001 0.000 0.216 147 A C 2.323 179.933 177.584 0.044 0.000 1.186 147 A CA 1.664 53.773 52.037 0.120 0.000 0.620 147 A CB -0.484 18.615 19.000 0.165 0.000 0.822 147 A HN 0.315 nan 8.150 nan 0.000 0.443 148 K N -0.409 120.006 120.400 0.025 0.000 2.147 148 K HA -0.064 4.257 4.320 0.001 0.000 0.205 148 K C 1.899 178.498 176.600 -0.002 0.000 1.049 148 K CA 1.052 57.343 56.287 0.008 0.000 0.936 148 K CB -0.275 32.227 32.500 0.003 0.000 0.722 148 K HN 0.449 nan 8.250 nan 0.000 0.446 149 A N 0.391 123.210 122.820 -0.003 0.000 2.235 149 A HA 0.147 4.468 4.320 0.001 0.000 0.208 149 A C 1.309 178.880 177.584 -0.022 0.000 1.172 149 A CA 0.851 52.880 52.037 -0.012 0.000 0.786 149 A CB -0.370 18.622 19.000 -0.012 0.000 0.804 149 A HN 0.423 nan 8.150 nan 0.000 0.479 150 G N -0.779 108.008 108.800 -0.021 0.000 2.136 150 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 150 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 150 G C 0.079 174.937 174.900 -0.071 0.000 0.989 150 G CA 0.618 45.693 45.100 -0.041 0.000 0.682 150 G HN 0.601 nan 8.290 nan 0.000 0.522 151 K N -0.211 120.151 120.400 -0.063 0.000 2.221 151 K HA 0.580 4.901 4.320 0.001 0.000 0.243 151 K C -0.018 176.496 176.600 -0.144 0.000 0.968 151 K CA -1.072 55.141 56.287 -0.123 0.000 0.846 151 K CB 1.138 33.592 32.500 -0.076 0.000 1.141 151 K HN -0.081 nan 8.250 nan 0.000 0.434 152 K N 2.103 122.295 120.400 -0.347 0.000 2.205 152 K HA 0.214 4.535 4.320 0.001 0.000 0.279 152 K C -0.216 176.311 176.600 -0.121 0.000 1.027 152 K CA -0.228 55.833 56.287 -0.377 0.000 0.932 152 K CB 0.192 32.222 32.500 -0.785 0.000 1.032 152 K HN 0.454 nan 8.250 nan 0.000 0.466 153 F N -0.269 119.684 119.950 0.006 0.000 2.399 153 F HA 0.660 5.188 4.527 0.001 0.000 0.334 153 F C -0.114 175.754 175.800 0.114 0.000 1.097 153 F CA -1.371 56.624 58.000 -0.009 0.000 1.076 153 F CB 1.112 40.052 39.000 -0.099 0.000 1.162 153 F HN 0.376 nan 8.300 nan 0.000 0.495 154 A N 4.391 127.333 122.820 0.203 0.000 2.340 154 A HA 0.679 4.999 4.320 0.001 0.000 0.297 154 A C -1.378 176.244 177.584 0.062 0.000 1.195 154 A CA -0.481 51.702 52.037 0.244 0.000 0.769 154 A CB -0.043 18.905 19.000 -0.086 0.000 1.163 154 A HN 0.705 nan 8.150 nan 0.000 0.472 155 F N 1.245 121.245 119.950 0.084 0.000 2.380 155 F HA 0.572 5.100 4.527 0.002 0.000 0.321 155 F C 0.463 176.273 175.800 0.016 0.000 1.103 155 F CA -0.260 57.606 58.000 -0.224 0.000 1.067 155 F CB 1.807 40.072 39.000 -1.225 0.000 1.265 155 F HN 0.285 nan 8.300 nan 0.000 0.517 156 V N 1.353 121.459 119.914 0.319 0.000 2.495 156 V HA 0.559 4.680 4.120 0.001 0.000 0.298 156 V C -0.565 175.789 176.094 0.433 0.000 1.031 156 V CA -0.656 61.846 62.300 0.337 0.000 0.871 156 V CB 1.519 33.480 31.823 0.230 0.000 0.988 156 V HN 0.816 nan 8.190 nan 0.000 0.432 157 S N 4.738 120.684 115.700 0.409 0.000 2.671 157 S HA 0.890 5.361 4.470 0.001 0.000 0.299 157 S C -0.767 173.972 174.600 0.232 0.000 1.116 157 S CA -0.826 57.598 58.200 0.373 0.000 0.912 157 S CB 2.262 65.704 63.200 0.404 0.000 1.130 157 S HN 0.737 nan 8.310 nan 0.000 0.501 158 M N 1.526 121.253 119.600 0.212 0.000 2.326 158 M HA 0.512 4.993 4.480 0.001 0.000 0.306 158 M C -1.335 175.092 176.300 0.213 0.000 1.054 158 M CA -0.189 55.197 55.300 0.145 0.000 0.922 158 M CB 1.868 34.507 32.600 0.064 0.000 1.632 158 M HN 0.955 nan 8.290 nan 0.000 0.436 159 E N 4.446 124.782 120.200 0.228 0.000 2.145 159 E HA 0.303 4.653 4.350 0.001 0.000 0.262 159 E C -1.302 175.432 176.600 0.224 0.000 0.883 159 E CA -0.439 56.153 56.400 0.320 0.000 0.748 159 E CB 0.786 30.778 29.700 0.486 0.000 1.140 159 E HN 0.813 nan 8.360 nan 0.000 0.417 160 N N 2.853 121.659 118.700 0.177 0.000 3.925 160 N HA -0.141 4.600 4.740 0.001 0.000 0.278 160 N C -1.087 174.467 175.510 0.075 0.000 2.104 160 N CA 0.703 53.825 53.050 0.120 0.000 2.544 160 N CB -0.837 37.717 38.487 0.111 0.000 0.490 160 N HN 0.354 nan 8.380 nan 0.000 0.551 161 S N 2.780 118.483 115.700 0.006 0.000 2.660 161 S HA 0.022 4.493 4.470 0.001 0.000 0.227 161 S C 1.312 175.940 174.600 0.046 0.000 0.948 161 S CA 0.085 58.267 58.200 -0.030 0.000 0.948 161 S CB -0.269 62.810 63.200 -0.202 0.000 0.779 161 S HN 0.656 nan 8.310 nan 0.000 0.487 162 W N 3.808 125.070 121.300 -0.064 0.000 2.308 162 W HA -0.125 4.535 4.660 0.001 0.000 0.301 162 W C -2.002 174.554 176.519 0.063 0.000 1.220 162 W CA 1.086 58.443 57.345 0.020 0.000 1.240 162 W CB -1.621 27.871 29.460 0.053 0.000 1.142 162 W HN 0.259 nan 8.180 nan 0.000 0.521 163 P HA -0.206 nan 4.420 nan 0.000 0.221 163 P C 1.706 178.998 177.300 -0.014 0.000 1.145 163 P CA 2.536 65.539 63.100 -0.161 0.000 0.795 163 P CB -0.490 31.157 31.700 -0.088 0.000 0.775 164 V N -4.842 115.092 119.914 0.035 0.000 3.217 164 V HA 0.174 4.295 4.120 0.001 0.000 0.264 164 V C 1.473 177.516 176.094 -0.084 0.000 1.135 164 V CA 0.877 63.226 62.300 0.081 0.000 1.142 164 V CB -1.583 30.344 31.823 0.174 0.000 0.754 164 V HN 0.305 nan 8.190 nan 0.000 0.484 165 G N 1.404 110.043 108.800 -0.269 0.000 2.634 165 G HA2 -0.384 3.577 3.960 0.001 0.000 0.309 165 G HA3 -0.384 3.577 3.960 0.001 0.000 0.309 165 G C 0.449 174.995 174.900 -0.591 0.000 1.265 165 G CA 0.834 45.479 45.100 -0.759 0.000 0.998 165 G HN 0.584 nan 8.290 nan 0.000 0.551 166 E N 0.665 120.602 120.200 -0.437 0.000 2.501 166 E HA 0.229 4.580 4.350 0.001 0.000 0.201 166 E C -0.305 176.246 176.600 -0.083 0.000 1.016 166 E CA 0.199 56.477 56.400 -0.202 0.000 0.920 166 E CB 0.521 30.153 29.700 -0.114 0.000 1.023 166 E HN 0.327 nan 8.360 nan 0.000 0.474 167 D N 0.920 121.279 120.400 -0.068 0.000 2.485 167 D HA 0.112 4.753 4.640 0.001 0.000 0.229 167 D C 0.763 177.081 176.300 0.030 0.000 1.101 167 D CA -0.226 53.767 54.000 -0.010 0.000 0.906 167 D CB 0.596 41.393 40.800 -0.005 0.000 1.019 167 D HN 0.046 nan 8.370 nan 0.000 0.516 168 L N 2.119 123.368 121.223 0.043 0.000 2.456 168 L HA -0.107 4.233 4.340 0.001 0.000 0.224 168 L C 2.225 179.136 176.870 0.068 0.000 1.148 168 L CA 0.797 55.688 54.840 0.085 0.000 0.825 168 L CB -0.401 41.700 42.059 0.070 0.000 0.937 168 L HN 0.371 nan 8.230 nan 0.000 0.450 169 S N -0.211 115.512 115.700 0.039 0.000 2.474 169 S HA -0.113 4.358 4.470 0.001 0.000 0.235 169 S C 1.801 176.427 174.600 0.044 0.000 0.997 169 S CA 0.608 58.823 58.200 0.026 0.000 0.949 169 S CB -0.408 62.796 63.200 0.007 0.000 0.766 169 S HN 0.445 nan 8.310 nan 0.000 0.517 170 L N 0.938 122.205 121.223 0.074 0.000 2.275 170 L HA -0.000 4.340 4.340 0.001 0.000 0.215 170 L C 2.470 179.484 176.870 0.240 0.000 1.119 170 L CA 0.444 55.342 54.840 0.096 0.000 0.790 170 L CB -0.508 41.636 42.059 0.142 0.000 0.919 170 L HN 0.249 nan 8.230 nan 0.000 0.443 171 V N 0.024 120.088 119.914 0.250 0.000 2.343 171 V HA -0.315 3.806 4.120 0.001 0.000 0.247 171 V C 2.432 178.679 176.094 0.256 0.000 1.051 171 V CA 2.139 64.618 62.300 0.299 0.000 1.036 171 V CB -0.405 31.506 31.823 0.147 0.000 0.654 171 V HN 0.518 nan 8.190 nan 0.000 0.451 172 E N -0.166 120.116 120.200 0.137 0.000 2.150 172 E HA -0.179 4.171 4.350 0.001 0.000 0.193 172 E C 2.159 178.852 176.600 0.156 0.000 0.985 172 E CA 1.498 57.974 56.400 0.125 0.000 0.814 172 E CB -0.089 29.627 29.700 0.026 0.000 0.752 172 E HN 0.619 nan 8.360 nan 0.000 0.466 173 T N 0.249 114.838 114.554 0.058 0.000 2.684 173 T HA -0.157 4.194 4.350 0.001 0.000 0.267 173 T C 1.274 175.924 174.700 -0.084 0.000 1.036 173 T CA 1.464 63.517 62.100 -0.077 0.000 1.148 173 T CB -0.382 68.332 68.868 -0.256 0.000 0.863 173 T HN 0.180 nan 8.240 nan 0.000 0.436 174 F N 0.014 120.040 119.950 0.126 0.000 2.186 174 F HA 0.051 4.579 4.527 0.001 0.000 0.299 174 F C 2.172 178.061 175.800 0.148 0.000 1.090 174 F CA 0.327 58.403 58.000 0.128 0.000 1.307 174 F CB -0.792 38.296 39.000 0.147 0.000 1.019 174 F HN 0.165 nan 8.300 nan 0.000 0.489 175 Y N 1.295 121.736 120.300 0.235 0.000 2.128 175 Y HA -0.259 4.292 4.550 0.002 0.000 0.284 175 Y C 2.223 178.193 175.900 0.116 0.000 1.154 175 Y CA 1.821 60.020 58.100 0.165 0.000 1.149 175 Y CB -0.419 38.110 38.460 0.115 0.000 0.976 175 Y HN -0.070 nan 8.280 nan 0.000 0.505 176 K N -0.239 120.291 120.400 0.217 0.000 2.211 176 K HA -0.154 4.167 4.320 0.001 0.000 0.204 176 K C 1.272 177.876 176.600 0.007 0.000 1.047 176 K CA 1.337 57.683 56.287 0.097 0.000 0.935 176 K CB -0.023 32.533 32.500 0.094 0.000 0.728 176 K HN 0.310 nan 8.250 nan 0.000 0.452 177 E N -0.842 119.374 120.200 0.027 0.000 2.463 177 E HA 0.066 4.417 4.350 0.001 0.000 0.193 177 E C 0.959 177.574 176.600 0.025 0.000 1.041 177 E CA 0.372 56.787 56.400 0.024 0.000 0.879 177 E CB 1.182 30.909 29.700 0.046 0.000 0.997 177 E HN 0.481 nan 8.360 nan 0.000 0.478 178 G N 0.879 109.663 108.800 -0.025 0.000 2.296 178 G HA2 -0.222 3.738 3.960 0.001 0.000 0.188 178 G HA3 -0.222 3.738 3.960 0.001 0.000 0.188 178 G C 0.070 174.991 174.900 0.035 0.000 1.000 178 G CA -0.137 44.946 45.100 -0.027 0.000 0.672 178 G HN 0.223 nan 8.290 nan 0.000 0.483 179 L N 1.548 122.836 121.223 0.110 0.000 2.559 179 L HA 0.556 4.897 4.340 0.001 0.000 0.274 179 L C 1.232 178.227 176.870 0.208 0.000 1.205 179 L CA 0.644 55.611 54.840 0.212 0.000 0.907 179 L CB 0.420 42.659 42.059 0.300 0.000 1.153 179 L HN 0.180 nan 8.230 nan 0.000 0.490 180 R N 4.712 125.397 120.500 0.310 0.000 2.541 180 R HA 0.322 4.662 4.340 0.001 0.000 0.332 180 R C -0.652 175.858 176.300 0.351 0.000 0.951 180 R CA 0.030 56.339 56.100 0.348 0.000 1.136 180 R CB 0.096 30.636 30.300 0.400 0.000 1.449 180 R HN 0.741 nan 8.270 nan 0.000 0.531 181 M N 0.127 119.931 119.600 0.341 0.000 2.322 181 M HA 0.632 5.113 4.480 0.001 0.000 0.286 181 M C -2.100 174.348 176.300 0.247 0.000 1.111 181 M CA -0.586 54.844 55.300 0.217 0.000 0.941 181 M CB 2.590 35.212 32.600 0.037 0.000 1.671 181 M HN -0.004 nan 8.290 nan 0.000 0.470 182 A N 2.812 125.789 122.820 0.261 0.000 2.517 182 A HA 0.821 5.142 4.320 0.001 0.000 0.297 182 A C -0.814 177.026 177.584 0.425 0.000 1.050 182 A CA -0.398 51.848 52.037 0.348 0.000 0.694 182 A CB 1.643 20.907 19.000 0.439 0.000 1.277 182 A HN 0.997 nan 8.150 nan 0.000 0.400 183 G N 1.655 110.650 108.800 0.325 0.000 2.356 183 G HA2 0.607 4.568 3.960 0.001 0.000 0.322 183 G HA3 0.607 4.568 3.960 0.001 0.000 0.322 183 G C -1.482 173.450 174.900 0.054 0.000 1.125 183 G CA -1.564 43.684 45.100 0.246 0.000 0.885 183 G HN 0.405 nan 8.290 nan 0.000 0.467 184 P HA -0.020 nan 4.420 nan 0.000 0.220 184 P C 0.556 177.700 177.300 -0.261 0.000 1.152 184 P CA 0.652 63.383 63.100 -0.615 0.000 0.812 184 P CB 0.717 31.985 31.700 -0.721 0.000 0.792 185 V N -1.580 118.280 119.914 -0.090 0.000 3.159 185 V HA 0.383 4.504 4.120 0.001 0.000 0.308 185 V C -0.138 176.009 176.094 0.089 0.000 1.190 185 V CA -0.959 61.337 62.300 -0.008 0.000 1.037 185 V CB 2.544 34.336 31.823 -0.050 0.000 1.060 185 V HN 0.061 nan 8.190 nan 0.000 0.437 186 H N 1.611 120.655 119.070 -0.043 0.000 3.892 186 H HA 0.283 4.840 4.556 0.001 0.000 0.288 186 H C 0.655 175.957 175.328 -0.043 0.000 1.526 186 H CA 0.494 56.450 56.048 -0.154 0.000 1.387 186 H CB 1.040 30.766 29.762 -0.060 0.000 0.780 186 H HN 0.617 nan 8.280 nan 0.000 0.713 187 F N 1.099 120.755 119.950 -0.489 0.000 2.293 187 F HA 0.090 4.618 4.527 0.002 0.000 0.300 187 F C 0.615 176.356 175.800 -0.099 0.000 1.086 187 F CA 1.018 58.859 58.000 -0.266 0.000 1.375 187 F CB 0.146 39.041 39.000 -0.174 0.000 1.045 187 F HN 0.142 nan 8.300 nan 0.000 0.516 188 R N 0.099 120.580 120.500 -0.033 0.000 2.854 188 R HA 0.246 4.587 4.340 0.001 0.000 0.271 188 R C -0.466 175.775 176.300 -0.097 0.000 0.996 188 R CA -1.149 54.881 56.100 -0.117 0.000 0.961 188 R CB 0.805 31.085 30.300 -0.032 0.000 1.182 188 R HN -0.050 nan 8.270 nan 0.000 0.479 189 N N 1.698 120.337 118.700 -0.101 0.000 2.416 189 N HA -0.004 4.737 4.740 0.001 0.000 0.246 189 N C -0.360 175.156 175.510 0.009 0.000 1.260 189 N CA 0.349 53.380 53.050 -0.032 0.000 0.897 189 N CB 0.274 38.730 38.487 -0.052 0.000 1.110 189 N HN 0.601 nan 8.380 nan 0.000 0.439 190 N N -1.175 117.596 118.700 0.119 0.000 3.343 190 N HA 0.043 4.784 4.740 0.001 0.000 0.330 190 N C 0.451 176.171 175.510 0.350 0.000 1.560 190 N CA -0.559 52.581 53.050 0.150 0.000 0.752 190 N CB 0.195 38.733 38.487 0.085 0.000 1.863 190 N HN 0.385 nan 8.380 nan 0.000 0.636 191 Q N -0.425 119.575 119.800 0.333 0.000 2.488 191 Q HA 0.077 4.418 4.340 0.001 0.000 0.211 191 Q C 0.648 176.630 176.000 -0.030 0.000 0.967 191 Q CA 1.213 57.193 55.803 0.296 0.000 0.926 191 Q CB -0.300 28.601 28.738 0.271 0.000 0.992 191 Q HN 0.747 nan 8.270 nan 0.000 0.506 192 L N -0.558 120.632 121.223 -0.054 0.000 2.388 192 L HA 0.495 4.836 4.340 0.001 0.000 0.209 192 L C 1.024 177.780 176.870 -0.189 0.000 1.061 192 L CA 0.530 55.256 54.840 -0.189 0.000 0.834 192 L CB 0.314 42.219 42.059 -0.258 0.000 1.029 192 L HN 0.222 nan 8.230 nan 0.000 0.473 193 A N -1.242 121.535 122.820 -0.071 0.000 2.566 193 A HA 0.467 4.788 4.320 0.001 0.000 0.290 193 A C -1.803 175.873 177.584 0.154 0.000 1.071 193 A CA -0.735 51.288 52.037 -0.024 0.000 0.658 193 A CB 0.817 19.635 19.000 -0.302 0.000 1.285 193 A HN -0.079 nan 8.150 nan 0.000 0.427 194 D N 1.134 121.594 120.400 0.100 0.000 2.302 194 D HA 0.475 5.116 4.640 0.001 0.000 0.248 194 D C 0.208 176.460 176.300 -0.079 0.000 1.094 194 D CA 0.490 54.505 54.000 0.026 0.000 0.897 194 D CB 1.731 42.524 40.800 -0.012 0.000 1.200 194 D HN 0.455 nan 8.370 nan 0.000 0.429 195 S N -0.300 115.334 115.700 -0.109 0.000 2.646 195 S HA 0.206 4.676 4.470 0.001 0.000 0.276 195 S C 1.275 175.760 174.600 -0.191 0.000 1.222 195 S CA -0.459 57.650 58.200 -0.152 0.000 1.014 195 S CB 0.926 64.006 63.200 -0.200 0.000 0.991 195 S HN 0.385 nan 8.310 nan 0.000 0.533 196 S N 1.083 116.662 115.700 -0.203 0.000 2.527 196 S HA -0.012 4.459 4.470 0.001 0.000 0.222 196 S C 1.157 175.587 174.600 -0.283 0.000 0.985 196 S CA 0.860 58.929 58.200 -0.218 0.000 0.921 196 S CB -0.571 62.504 63.200 -0.208 0.000 0.772 196 S HN 0.891 nan 8.310 nan 0.000 0.529 197 T N -1.644 112.675 114.554 -0.392 0.000 3.182 197 T HA 0.239 4.590 4.350 0.001 0.000 0.277 197 T C -0.179 174.079 174.700 -0.737 0.000 1.013 197 T CA -0.515 61.240 62.100 -0.574 0.000 0.900 197 T CB -0.088 68.324 68.868 -0.760 0.000 1.098 197 T HN 0.173 nan 8.240 nan 0.000 0.543 198 D N 2.878 122.979 120.400 -0.498 0.000 2.371 198 D HA 0.170 4.811 4.640 0.001 0.000 0.256 198 D C -1.466 174.679 176.300 -0.259 0.000 1.193 198 D CA -1.763 52.005 54.000 -0.388 0.000 0.881 198 D CB 1.903 42.550 40.800 -0.255 0.000 1.143 198 D HN 0.042 nan 8.370 nan 0.000 0.473 199 P HA -0.109 nan 4.420 nan 0.000 0.219 199 P C 0.883 178.125 177.300 -0.098 0.000 1.146 199 P CA 0.877 63.915 63.100 -0.103 0.000 0.808 199 P CB 0.362 32.047 31.700 -0.025 0.000 0.779 200 K N -0.968 119.367 120.400 -0.109 0.000 2.444 200 K HA 0.234 4.555 4.320 0.001 0.000 0.193 200 K C 1.291 177.819 176.600 -0.120 0.000 1.024 200 K CA 0.715 56.940 56.287 -0.104 0.000 1.077 200 K CB -0.373 32.064 32.500 -0.105 0.000 0.833 200 K HN 0.221 nan 8.250 nan 0.000 0.517 201 G N 1.636 110.354 108.800 -0.136 0.000 2.587 201 G HA2 -0.252 3.709 3.960 0.001 0.000 0.212 201 G HA3 -0.252 3.709 3.960 0.001 0.000 0.212 201 G C -1.054 173.756 174.900 -0.150 0.000 1.327 201 G CA -0.727 44.291 45.100 -0.136 0.000 0.898 201 G HN 0.173 nan 8.290 nan 0.000 0.551 202 K N -0.021 120.296 120.400 -0.139 0.000 2.098 202 K HA 0.656 4.976 4.320 0.001 0.000 0.257 202 K C 1.363 177.844 176.600 -0.198 0.000 0.999 202 K CA 0.145 56.347 56.287 -0.143 0.000 0.924 202 K CB 1.356 33.795 32.500 -0.100 0.000 1.028 202 K HN 0.742 nan 8.250 nan 0.000 0.466 203 I N -4.011 116.389 120.570 -0.284 0.000 4.770 203 I HA 0.201 4.371 4.170 0.001 0.000 0.327 203 I C 0.655 176.458 176.117 -0.524 0.000 1.271 203 I CA -0.371 60.629 61.300 -0.499 0.000 1.320 203 I CB 0.277 37.812 38.000 -0.775 0.000 1.319 203 I HN 0.568 nan 8.210 nan 0.000 0.462 204 W N 1.617 122.898 121.300 -0.031 0.000 2.993 204 W HA 0.362 5.022 4.660 -0.001 0.000 0.290 204 W C 0.258 176.768 176.519 -0.014 0.000 1.203 204 W CA -0.353 56.986 57.345 -0.011 0.000 1.582 204 W CB 0.359 29.819 29.460 -0.000 0.000 1.033 204 W HN -0.019 nan 8.180 nan 0.000 0.594 205 N N 0.955 119.739 118.700 0.139 0.000 2.756 205 N HA -0.130 4.611 4.740 0.001 0.000 0.248 205 N C 0.231 175.793 175.510 0.087 0.000 1.062 205 N CA 1.671 54.764 53.050 0.072 0.000 0.696 205 N CB -1.413 37.110 38.487 0.060 0.000 0.946 205 N HN 0.484 nan 8.380 nan 0.000 0.548 206 G N -1.161 107.688 108.800 0.082 0.000 2.390 206 G HA2 -0.158 3.803 3.960 0.001 0.000 0.202 206 G HA3 -0.158 3.803 3.960 0.001 0.000 0.202 206 G C -1.078 173.815 174.900 -0.010 0.000 1.210 206 G CA -0.431 44.668 45.100 -0.001 0.000 1.271 206 G HN 0.118 nan 8.290 nan 0.000 0.543 207 Y N 2.330 122.654 120.300 0.041 0.000 2.299 207 Y HA 0.561 5.111 4.550 0.000 0.000 0.326 207 Y C 1.432 177.228 175.900 -0.174 0.000 1.164 207 Y CA 0.279 58.341 58.100 -0.062 0.000 1.234 207 Y CB 1.584 40.023 38.460 -0.035 0.000 1.219 207 Y HN 0.787 nan 8.280 nan 0.000 0.497 208 S N 2.446 117.895 115.700 -0.418 0.000 2.634 208 S HA 0.257 4.728 4.470 0.001 0.000 0.261 208 S C -2.042 172.322 174.600 -0.392 0.000 1.271 208 S CA -1.099 56.545 58.200 -0.926 0.000 0.985 208 S CB 1.232 63.132 63.200 -2.167 0.000 0.968 208 S HN 0.428 nan 8.310 nan 0.000 0.568 209 P HA -0.071 nan 4.420 nan 0.000 0.216 209 P C 1.647 178.861 177.300 -0.143 0.000 1.150 209 P CA 0.524 63.537 63.100 -0.144 0.000 0.837 209 P CB -0.047 31.602 31.700 -0.086 0.000 0.786 210 L N -0.428 120.673 121.223 -0.205 0.000 2.083 210 L HA -0.004 4.337 4.340 0.001 0.000 0.209 210 L C 2.163 178.998 176.870 -0.060 0.000 1.083 210 L CA 2.231 56.998 54.840 -0.122 0.000 0.752 210 L CB -1.575 40.398 42.059 -0.144 0.000 0.899 210 L HN -0.066 nan 8.230 nan 0.000 0.433 211 G N -0.512 108.223 108.800 -0.108 0.000 2.422 211 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 211 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 211 G C 1.571 176.443 174.900 -0.047 0.000 1.140 211 G CA 0.954 46.090 45.100 0.059 0.000 0.775 211 G HN 0.440 nan 8.290 nan 0.000 0.545 212 L N -0.405 120.736 121.223 -0.137 0.000 2.093 212 L HA -0.010 4.331 4.340 0.001 0.000 0.208 212 L C 3.127 179.911 176.870 -0.144 0.000 1.085 212 L CA 0.876 55.578 54.840 -0.230 0.000 0.755 212 L CB -0.303 41.681 42.059 -0.125 0.000 0.904 212 L HN 0.143 nan 8.230 nan 0.000 0.435 213 R N -1.084 119.380 120.500 -0.061 0.000 2.115 213 R HA -0.200 4.141 4.340 0.001 0.000 0.230 213 R C 2.088 178.384 176.300 -0.007 0.000 1.111 213 R CA 1.619 57.697 56.100 -0.037 0.000 0.976 213 R CB -0.360 29.930 30.300 -0.017 0.000 0.870 213 R HN 0.432 nan 8.270 nan 0.000 0.445 214 W N 1.466 122.688 121.300 -0.129 0.000 2.381 214 W HA -0.159 4.501 4.660 -0.001 0.000 0.301 214 W C 1.813 178.268 176.519 -0.107 0.000 1.205 214 W CA 1.082 58.377 57.345 -0.083 0.000 1.285 214 W CB -0.319 29.116 29.460 -0.041 0.000 1.133 214 W HN 0.020 nan 8.180 nan 0.000 0.521 215 L N 1.247 122.419 121.223 -0.085 0.000 2.042 215 L HA -0.146 4.195 4.340 0.001 0.000 0.210 215 L C 2.444 179.101 176.870 -0.354 0.000 1.076 215 L CA 2.365 56.997 54.840 -0.346 0.000 0.749 215 L CB -0.918 40.911 42.059 -0.383 0.000 0.893 215 L HN 0.082 nan 8.230 nan 0.000 0.432 216 A N -0.485 122.189 122.820 -0.243 0.000 1.933 216 A HA -0.259 4.062 4.320 0.001 0.000 0.218 216 A C 2.130 179.604 177.584 -0.183 0.000 1.175 216 A CA 1.800 53.732 52.037 -0.175 0.000 0.628 216 A CB -0.582 18.349 19.000 -0.115 0.000 0.814 216 A HN 0.580 nan 8.150 nan 0.000 0.444 217 E N 0.126 120.182 120.200 -0.240 0.000 2.107 217 E HA 0.029 4.379 4.350 0.001 0.000 0.191 217 E C 2.006 178.422 176.600 -0.307 0.000 0.982 217 E CA 1.331 57.591 56.400 -0.233 0.000 0.809 217 E CB -0.423 29.154 29.700 -0.204 0.000 0.756 217 E HN 0.450 nan 8.360 nan 0.000 0.459 218 A N 0.786 123.296 122.820 -0.517 0.000 1.902 218 A HA -0.217 4.104 4.320 0.001 0.000 0.217 218 A C 2.032 179.472 177.584 -0.240 0.000 1.181 218 A CA 1.780 53.530 52.037 -0.479 0.000 0.623 218 A CB -0.767 17.741 19.000 -0.820 0.000 0.818 218 A HN 0.256 nan 8.150 nan 0.000 0.443 219 N N -0.438 118.138 118.700 -0.206 0.000 2.084 219 N HA -0.166 4.575 4.740 0.001 0.000 0.190 219 N C 1.853 177.429 175.510 0.111 0.000 1.030 219 N CA 1.532 54.550 53.050 -0.054 0.000 0.849 219 N CB -0.502 37.914 38.487 -0.118 0.000 1.012 219 N HN 0.611 nan 8.380 nan 0.000 0.423 220 R N 0.675 121.193 120.500 0.030 0.000 2.091 220 R HA -0.019 4.322 4.340 0.001 0.000 0.238 220 R C 1.972 178.205 176.300 -0.113 0.000 1.136 220 R CA 1.011 57.106 56.100 -0.007 0.000 0.959 220 R CB -0.224 30.038 30.300 -0.064 0.000 0.856 220 R HN 0.201 nan 8.270 nan 0.000 0.437 221 L N -1.074 120.036 121.223 -0.188 0.000 2.240 221 L HA 0.114 4.455 4.340 0.001 0.000 0.211 221 L C 1.236 177.957 176.870 -0.248 0.000 1.106 221 L CA 0.821 55.435 54.840 -0.377 0.000 0.793 221 L CB 0.127 41.874 42.059 -0.521 0.000 0.927 221 L HN 0.638 nan 8.230 nan 0.000 0.446 222 G N 0.523 109.299 108.800 -0.040 0.000 2.141 222 G HA2 -0.211 3.749 3.960 0.001 0.000 0.195 222 G HA3 -0.211 3.749 3.960 0.001 0.000 0.195 222 G C 0.021 175.022 174.900 0.168 0.000 1.012 222 G CA -0.527 44.631 45.100 0.097 0.000 0.696 222 G HN 0.191 nan 8.290 nan 0.000 0.508 223 I N 1.078 121.716 120.570 0.113 0.000 2.365 223 I HA 0.314 4.485 4.170 0.001 0.000 0.291 223 I C 1.018 177.182 176.117 0.079 0.000 1.004 223 I CA -0.987 60.404 61.300 0.152 0.000 1.311 223 I CB 1.609 39.687 38.000 0.129 0.000 1.401 223 I HN -0.111 nan 8.210 nan 0.000 0.491 224 V N 7.660 127.635 119.914 0.103 0.000 2.521 224 V HA 0.089 4.210 4.120 0.001 0.000 0.286 224 V C 0.512 176.650 176.094 0.073 0.000 1.034 224 V CA -0.044 62.288 62.300 0.054 0.000 1.045 224 V CB 0.574 32.402 31.823 0.009 0.000 0.974 224 V HN 0.430 nan 8.190 nan 0.000 0.480 225 I N 4.457 125.069 120.570 0.070 0.000 2.416 225 I HA 0.180 4.351 4.170 0.001 0.000 0.288 225 I C 0.104 176.316 176.117 0.158 0.000 1.051 225 I CA 0.061 61.460 61.300 0.164 0.000 1.375 225 I CB 0.812 38.910 38.000 0.163 0.000 1.407 225 I HN 0.591 nan 8.210 nan 0.000 0.516 226 D N 6.214 126.742 120.400 0.213 0.000 2.392 226 D HA 0.199 4.840 4.640 0.001 0.000 0.228 226 D C 0.610 176.993 176.300 0.138 0.000 1.074 226 D CA -0.591 53.496 54.000 0.146 0.000 0.838 226 D CB 1.696 42.593 40.800 0.162 0.000 1.067 226 D HN 0.314 nan 8.370 nan 0.000 0.511 227 V N 1.273 121.229 119.914 0.070 0.000 3.623 227 V HA 0.218 4.338 4.120 0.001 0.000 0.271 227 V C 0.698 176.764 176.094 -0.046 0.000 1.248 227 V CA -0.282 62.031 62.300 0.022 0.000 1.156 227 V CB -0.661 31.162 31.823 0.001 0.000 0.870 227 V HN 0.354 nan 8.190 nan 0.000 0.453 228 S N 1.581 117.237 115.700 -0.074 0.000 2.525 228 S HA 0.248 4.719 4.470 0.001 0.000 0.285 228 S C 0.832 175.344 174.600 -0.148 0.000 1.283 228 S CA 0.632 58.681 58.200 -0.252 0.000 1.072 228 S CB -0.403 62.522 63.200 -0.459 0.000 0.867 228 S HN 0.822 nan 8.310 nan 0.000 0.492 229 H N -1.673 117.258 119.070 -0.231 0.000 4.370 229 H HA -0.167 4.389 4.556 0.001 0.000 0.114 229 H C 0.547 175.767 175.328 -0.179 0.000 0.638 229 H CA 0.937 56.864 56.048 -0.202 0.000 1.203 229 H CB -1.555 28.136 29.762 -0.119 0.000 0.562 229 H HN 0.727 nan 8.280 nan 0.000 0.652 230 A N 1.843 124.629 122.820 -0.056 0.000 2.332 230 A HA 0.504 4.825 4.320 0.001 0.000 0.258 230 A C 1.104 178.603 177.584 -0.143 0.000 1.087 230 A CA 0.482 52.452 52.037 -0.112 0.000 0.802 230 A CB 0.418 19.337 19.000 -0.136 0.000 1.042 230 A HN 0.527 nan 8.150 nan 0.000 0.489 231 S N 0.389 115.997 115.700 -0.153 0.000 2.608 231 S HA 0.102 4.573 4.470 0.001 0.000 0.261 231 S C 0.310 174.834 174.600 -0.128 0.000 1.314 231 S CA 0.152 58.266 58.200 -0.143 0.000 0.992 231 S CB 0.481 63.604 63.200 -0.128 0.000 0.935 231 S HN 0.601 nan 8.310 nan 0.000 0.564 232 D N 0.769 121.103 120.400 -0.111 0.000 2.178 232 D HA -0.093 4.548 4.640 0.001 0.000 0.201 232 D C 1.292 177.549 176.300 -0.072 0.000 0.980 232 D CA 1.205 55.152 54.000 -0.088 0.000 0.842 232 D CB -0.410 40.342 40.800 -0.081 0.000 0.948 232 D HN 0.599 nan 8.370 nan 0.000 0.472 233 D N 0.213 120.570 120.400 -0.072 0.000 2.117 233 D HA -0.099 4.542 4.640 0.001 0.000 0.197 233 D C 2.281 178.544 176.300 -0.062 0.000 0.987 233 D CA 0.424 54.395 54.000 -0.048 0.000 0.829 233 D CB -0.117 40.662 40.800 -0.034 0.000 0.961 233 D HN 0.097 nan 8.370 nan 0.000 0.460 234 V N 0.749 120.576 119.914 -0.146 0.000 2.427 234 V HA -0.188 3.933 4.120 0.001 0.000 0.248 234 V C 2.668 178.705 176.094 -0.095 0.000 1.051 234 V CA 0.881 63.017 62.300 -0.274 0.000 1.048 234 V CB -0.353 31.201 31.823 -0.448 0.000 0.666 234 V HN 0.045 nan 8.190 nan 0.000 0.456 235 V N 0.341 120.213 119.914 -0.069 0.000 2.261 235 V HA -0.267 3.853 4.120 0.001 0.000 0.246 235 V C 2.324 178.426 176.094 0.014 0.000 1.047 235 V CA 2.295 64.583 62.300 -0.021 0.000 1.015 235 V CB -0.723 31.074 31.823 -0.043 0.000 0.642 235 V HN 0.558 nan 8.190 nan 0.000 0.446 236 D N -0.302 120.099 120.400 0.003 0.000 2.123 236 D HA -0.201 4.440 4.640 0.001 0.000 0.196 236 D C 2.318 178.648 176.300 0.051 0.000 0.992 236 D CA 1.384 55.394 54.000 0.017 0.000 0.833 236 D CB -0.282 40.522 40.800 0.006 0.000 0.954 236 D HN 0.551 nan 8.370 nan 0.000 0.455 237 Q N 0.231 120.086 119.800 0.091 0.000 2.172 237 Q HA -0.022 4.318 4.340 0.001 0.000 0.200 237 Q C 2.303 178.415 176.000 0.188 0.000 0.964 237 Q CA 0.865 56.762 55.803 0.156 0.000 0.855 237 Q CB 0.046 28.943 28.738 0.265 0.000 0.918 237 Q HN 0.099 nan 8.270 nan 0.000 0.444 238 S N 0.328 116.171 115.700 0.238 0.000 2.356 238 S HA -0.114 4.356 4.470 0.001 0.000 0.223 238 S C 2.134 176.784 174.600 0.084 0.000 1.032 238 S CA 1.119 59.449 58.200 0.216 0.000 1.005 238 S CB -0.168 63.173 63.200 0.234 0.000 0.867 238 S HN 0.145 nan 8.310 nan 0.000 0.449 239 V N 1.942 121.890 119.914 0.056 0.000 2.358 239 V HA -0.164 3.957 4.120 0.001 0.000 0.246 239 V C 2.613 178.710 176.094 0.005 0.000 1.047 239 V CA 1.677 63.988 62.300 0.019 0.000 1.035 239 V CB -1.147 30.682 31.823 0.010 0.000 0.658 239 V HN 0.534 nan 8.190 nan 0.000 0.452 240 A N -0.547 122.283 122.820 0.017 0.000 1.930 240 A HA -0.061 4.260 4.320 0.001 0.000 0.217 240 A C 2.132 179.709 177.584 -0.011 0.000 1.175 240 A CA 1.656 53.696 52.037 0.005 0.000 0.627 240 A CB -0.308 18.702 19.000 0.016 0.000 0.815 240 A HN 0.528 nan 8.150 nan 0.000 0.443 241 L N -1.385 119.832 121.223 -0.010 0.000 2.470 241 L HA 0.132 4.473 4.340 0.001 0.000 0.219 241 L C 1.354 178.171 176.870 -0.089 0.000 1.071 241 L CA 0.115 54.927 54.840 -0.046 0.000 0.850 241 L CB -0.101 41.929 42.059 -0.048 0.000 1.040 241 L HN 0.275 nan 8.230 nan 0.000 0.475 242 S N 0.579 116.232 115.700 -0.079 0.000 2.549 242 S HA 0.009 4.480 4.470 0.001 0.000 0.286 242 S C 1.169 175.649 174.600 -0.199 0.000 1.314 242 S CA -0.312 57.810 58.200 -0.130 0.000 1.062 242 S CB 0.533 63.686 63.200 -0.077 0.000 0.865 242 S HN 0.097 nan 8.310 nan 0.000 0.498 243 K N 2.334 122.523 120.400 -0.350 0.000 2.459 243 K HA 0.260 4.581 4.320 0.001 0.000 0.193 243 K C 0.472 176.791 176.600 -0.468 0.000 1.030 243 K CA 0.341 56.290 56.287 -0.563 0.000 1.026 243 K CB -0.172 31.559 32.500 -1.282 0.000 0.809 243 K HN 0.591 nan 8.250 nan 0.000 0.504 244 A N 1.456 124.108 122.820 -0.280 0.000 2.527 244 A HA 0.614 4.935 4.320 0.001 0.000 0.293 244 A C -2.822 174.719 177.584 -0.072 0.000 1.117 244 A CA -1.629 50.326 52.037 -0.136 0.000 0.723 244 A CB 1.213 20.168 19.000 -0.075 0.000 1.313 244 A HN -0.174 nan 8.150 nan 0.000 0.411 245 P HA 0.325 nan 4.420 nan 0.000 0.267 245 P C -0.370 176.922 177.300 -0.013 0.000 1.200 245 P CA 0.185 63.273 63.100 -0.019 0.000 0.772 245 P CB 0.318 32.013 31.700 -0.008 0.000 0.855 246 I N 0.104 120.670 120.570 -0.006 0.000 3.217 246 I HA 0.703 4.874 4.170 0.001 0.000 0.308 246 I C -0.484 175.630 176.117 -0.003 0.000 1.091 246 I CA -1.185 60.120 61.300 0.008 0.000 1.013 246 I CB 1.922 39.942 38.000 0.033 0.000 1.250 246 I HN 0.210 nan 8.210 nan 0.000 0.496 247 I N 0.762 121.333 120.570 0.000 0.000 3.095 247 I HA 0.686 4.856 4.170 0.001 0.000 0.310 247 I C -1.260 174.848 176.117 -0.014 0.000 1.196 247 I CA -0.973 60.314 61.300 -0.022 0.000 0.985 247 I CB 2.336 40.303 38.000 -0.054 0.000 1.250 247 I HN 0.843 nan 8.210 nan 0.000 0.446 248 A N 2.732 125.533 122.820 -0.033 0.000 2.431 248 A HA 0.402 4.723 4.320 0.001 0.000 0.318 248 A C 0.668 178.235 177.584 -0.027 0.000 1.330 248 A CA 0.072 52.079 52.037 -0.049 0.000 0.804 248 A CB 0.540 19.491 19.000 -0.082 0.000 1.135 248 A HN 0.831 nan 8.150 nan 0.000 0.483 249 S N 1.425 117.144 115.700 0.032 0.000 2.419 249 S HA -0.133 4.338 4.470 0.001 0.000 0.235 249 S C 0.744 175.463 174.600 0.198 0.000 1.019 249 S CA 1.576 59.844 58.200 0.114 0.000 0.982 249 S CB -0.437 62.890 63.200 0.212 0.000 0.789 249 S HN 1.212 nan 8.310 nan 0.000 0.490 250 H N -1.271 117.720 119.070 -0.132 0.000 3.006 250 H HA 0.695 5.252 4.556 0.002 0.000 0.304 250 H C -1.353 173.885 175.328 -0.150 0.000 1.403 250 H CA -0.744 55.220 56.048 -0.140 0.000 1.615 250 H CB -0.282 29.353 29.762 -0.212 0.000 1.935 250 H HN 0.110 nan 8.280 nan 0.000 0.626 251 S N 0.646 116.261 115.700 -0.141 0.000 2.720 251 S HA 0.926 5.397 4.470 0.001 0.000 0.287 251 S C 0.183 174.719 174.600 -0.107 0.000 1.168 251 S CA -0.283 57.810 58.200 -0.179 0.000 0.832 251 S CB 2.457 65.533 63.200 -0.207 0.000 1.166 251 S HN 0.921 nan 8.310 nan 0.000 0.493 252 G N 0.540 109.280 108.800 -0.099 0.000 2.866 252 G HA2 0.765 4.726 3.960 0.001 0.000 0.289 252 G HA3 0.765 4.726 3.960 0.001 0.000 0.289 252 G C -3.366 171.491 174.900 -0.071 0.000 1.396 252 G CA -1.464 43.587 45.100 -0.081 0.000 0.848 252 G HN 0.452 nan 8.290 nan 0.000 0.515 253 P HA 0.319 nan 4.420 nan 0.000 0.296 253 P C 0.039 177.275 177.300 -0.107 0.000 1.306 253 P CA -0.445 62.607 63.100 -0.081 0.000 0.818 253 P CB 2.706 34.355 31.700 -0.084 0.000 0.969 254 K N 2.414 122.756 120.400 -0.097 0.000 2.209 254 K HA -0.114 4.207 4.320 0.001 0.000 0.204 254 K C 1.933 178.446 176.600 -0.145 0.000 1.048 254 K CA 1.585 57.810 56.287 -0.103 0.000 0.940 254 K CB -0.404 32.036 32.500 -0.100 0.000 0.729 254 K HN 0.493 nan 8.250 nan 0.000 0.451 255 A N 0.809 123.495 122.820 -0.223 0.000 1.978 255 A HA -0.134 4.186 4.320 0.001 0.000 0.220 255 A C 2.237 179.647 177.584 -0.289 0.000 1.170 255 A CA 1.491 53.340 52.037 -0.313 0.000 0.636 255 A CB -0.337 18.285 19.000 -0.630 0.000 0.810 255 A HN 0.089 nan 8.150 nan 0.000 0.448 256 V N -3.063 116.688 119.914 -0.273 0.000 2.500 256 V HA 0.070 4.191 4.120 0.001 0.000 0.243 256 V C 0.602 176.723 176.094 0.046 0.000 1.039 256 V CA 1.166 63.387 62.300 -0.131 0.000 1.053 256 V CB -0.324 31.419 31.823 -0.133 0.000 0.695 256 V HN 0.574 nan 8.190 nan 0.000 0.463 257 Y N 0.438 120.676 120.300 -0.103 0.000 2.330 257 Y HA 0.464 5.015 4.550 0.002 0.000 0.324 257 Y C -1.008 174.882 175.900 -0.017 0.000 1.093 257 Y CA -1.978 56.097 58.100 -0.041 0.000 1.103 257 Y CB 1.314 39.766 38.460 -0.014 0.000 1.183 257 Y HN 0.105 nan 8.280 nan 0.000 0.433 258 D N 4.867 124.978 120.400 -0.481 0.000 2.383 258 D HA 0.134 4.774 4.640 0.001 0.000 0.245 258 D C -0.965 175.097 176.300 -0.397 0.000 1.263 258 D CA 0.898 54.684 54.000 -0.358 0.000 0.936 258 D CB -0.127 40.503 40.800 -0.283 0.000 1.053 258 D HN 0.582 nan 8.370 nan 0.000 0.507 259 H N 3.146 122.039 119.070 -0.296 0.000 2.894 259 H HA 0.262 4.819 4.556 0.001 0.000 0.367 259 H C -2.222 172.993 175.328 -0.188 0.000 1.144 259 H CA -1.798 54.133 56.048 -0.195 0.000 1.180 259 H CB 2.382 32.144 29.762 -0.000 0.000 1.758 259 H HN 0.094 nan 8.280 nan 0.000 0.541 260 P HA -0.122 nan 4.420 nan 0.000 0.218 260 P C 1.271 178.487 177.300 -0.141 0.000 1.146 260 P CA 1.050 64.006 63.100 -0.240 0.000 0.813 260 P CB 0.251 31.747 31.700 -0.339 0.000 0.778 261 R N -1.002 119.521 120.500 0.039 0.000 2.307 261 R HA 0.067 4.408 4.340 0.001 0.000 0.199 261 R C 0.347 176.492 176.300 -0.258 0.000 1.000 261 R CA 0.514 56.438 56.100 -0.294 0.000 1.023 261 R CB -0.531 29.218 30.300 -0.920 0.000 0.908 261 R HN 0.169 nan 8.270 nan 0.000 0.473 262 N N -0.658 117.972 118.700 -0.116 0.000 2.471 262 N HA 0.331 5.071 4.740 0.001 0.000 0.288 262 N C -1.006 174.442 175.510 -0.104 0.000 1.220 262 N CA -0.527 52.463 53.050 -0.099 0.000 0.893 262 N CB 1.295 39.763 38.487 -0.032 0.000 1.256 262 N HN -0.048 nan 8.380 nan 0.000 0.534 263 L N 0.588 121.757 121.223 -0.090 0.000 2.334 263 L HA 0.370 4.711 4.340 0.001 0.000 0.273 263 L C 0.377 177.212 176.870 -0.058 0.000 1.013 263 L CA -1.068 53.725 54.840 -0.078 0.000 0.816 263 L CB 1.422 43.438 42.059 -0.073 0.000 1.278 263 L HN 0.549 nan 8.230 nan 0.000 0.431 264 D N 0.170 120.537 120.400 -0.054 0.000 2.360 264 D HA -0.012 4.629 4.640 0.001 0.000 0.242 264 D C -0.144 176.150 176.300 -0.009 0.000 1.184 264 D CA -0.490 53.487 54.000 -0.038 0.000 0.930 264 D CB 1.339 42.113 40.800 -0.043 0.000 1.161 264 D HN 0.444 nan 8.370 nan 0.000 0.447 265 D N 0.701 121.113 120.400 0.021 0.000 2.123 265 D HA -0.152 4.489 4.640 0.001 0.000 0.196 265 D C 2.012 178.313 176.300 0.002 0.000 0.992 265 D CA 1.944 55.968 54.000 0.040 0.000 0.833 265 D CB -0.548 40.289 40.800 0.062 0.000 0.954 265 D HN 0.602 nan 8.370 nan 0.000 0.455 266 A N 1.012 123.827 122.820 -0.008 0.000 1.908 266 A HA -0.207 4.114 4.320 0.001 0.000 0.218 266 A C 2.180 179.752 177.584 -0.020 0.000 1.181 266 A CA 1.394 53.422 52.037 -0.016 0.000 0.627 266 A CB -0.415 18.574 19.000 -0.019 0.000 0.818 266 A HN 0.140 nan 8.150 nan 0.000 0.445 267 R N -0.740 119.745 120.500 -0.024 0.000 2.115 267 R HA 0.067 4.408 4.340 0.001 0.000 0.226 267 R C 2.043 178.326 176.300 -0.028 0.000 1.100 267 R CA 1.012 57.095 56.100 -0.029 0.000 0.980 267 R CB -0.455 29.822 30.300 -0.038 0.000 0.875 267 R HN 0.508 nan 8.270 nan 0.000 0.445 268 L N 0.885 122.092 121.223 -0.025 0.000 2.017 268 L HA -0.202 4.138 4.340 0.001 0.000 0.208 268 L C 2.672 179.525 176.870 -0.029 0.000 1.073 268 L CA 1.503 56.327 54.840 -0.028 0.000 0.745 268 L CB -0.409 41.641 42.059 -0.015 0.000 0.894 268 L HN 0.144 nan 8.230 nan 0.000 0.432 269 K N 0.548 120.932 120.400 -0.026 0.000 2.097 269 K HA -0.227 4.093 4.320 0.001 0.000 0.205 269 K C 2.252 178.838 176.600 -0.023 0.000 1.050 269 K CA 1.318 57.589 56.287 -0.027 0.000 0.938 269 K CB 0.032 32.517 32.500 -0.026 0.000 0.718 269 K HN 0.091 nan 8.250 nan 0.000 0.442 270 K N 0.842 121.230 120.400 -0.021 0.000 2.032 270 K HA -0.150 4.170 4.320 0.001 0.000 0.209 270 K C 2.040 178.629 176.600 -0.017 0.000 1.048 270 K CA 1.663 57.940 56.287 -0.017 0.000 0.927 270 K CB -0.134 32.356 32.500 -0.016 0.000 0.712 270 K HN 0.162 nan 8.250 nan 0.000 0.441 271 I N 0.905 121.464 120.570 -0.020 0.000 2.179 271 I HA -0.272 3.898 4.170 0.001 0.000 0.242 271 I C 2.527 178.631 176.117 -0.021 0.000 1.088 271 I CA 1.269 62.557 61.300 -0.019 0.000 1.357 271 I CB -0.372 37.613 38.000 -0.025 0.000 1.051 271 I HN 0.267 nan 8.210 nan 0.000 0.409 272 A N 0.423 123.228 122.820 -0.024 0.000 1.877 272 A HA -0.232 4.088 4.320 0.001 0.000 0.216 272 A C 1.912 179.485 177.584 -0.018 0.000 1.186 272 A CA 1.991 54.014 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 0.346 nan 8.150 nan 0.000 0.443 273 D N 0.002 120.392 120.400 -0.017 0.000 2.309 273 D HA 0.005 4.645 4.640 0.001 0.000 0.212 273 D C 1.607 177.900 176.300 -0.012 0.000 0.968 273 D CA 1.225 55.217 54.000 -0.014 0.000 0.882 273 D CB -0.171 40.621 40.800 -0.014 0.000 0.918 273 D HN 0.452 nan 8.370 nan 0.000 0.503 274 A N -0.638 122.174 122.820 -0.013 0.000 2.379 274 A HA 0.491 4.812 4.320 0.001 0.000 0.236 274 A C 1.681 179.257 177.584 -0.013 0.000 1.272 274 A CA 0.719 52.748 52.037 -0.014 0.000 0.886 274 A CB 0.003 18.994 19.000 -0.016 0.000 0.962 274 A HN 0.192 nan 8.150 nan 0.000 0.504 275 G N -1.846 106.948 108.800 -0.010 0.000 2.175 275 G HA2 -0.070 3.891 3.960 0.001 0.000 0.244 275 G HA3 -0.070 3.891 3.960 0.001 0.000 0.244 275 G C 0.783 175.678 174.900 -0.008 0.000 0.982 275 G CA 0.294 45.390 45.100 -0.006 0.000 0.641 275 G HN 1.306 nan 8.290 nan 0.000 0.527 276 G N -0.552 108.240 108.800 -0.013 0.000 2.510 276 G HA2 0.924 4.885 3.960 0.001 0.000 0.280 276 G HA3 0.924 4.885 3.960 0.001 0.000 0.280 276 G C 0.034 174.920 174.900 -0.023 0.000 1.386 276 G CA 0.497 45.587 45.100 -0.017 0.000 1.047 276 G HN 1.731 nan 8.290 nan 0.000 0.527 277 A N -1.672 121.130 122.820 -0.030 0.000 2.610 277 A HA 0.650 4.970 4.320 0.001 0.000 0.291 277 A C -1.734 175.822 177.584 -0.047 0.000 1.086 277 A CA -0.521 51.492 52.037 -0.040 0.000 0.677 277 A CB 1.362 20.340 19.000 -0.037 0.000 1.278 277 A HN 0.559 nan 8.150 nan 0.000 0.414 278 I N 0.554 121.089 120.570 -0.058 0.000 2.389 278 I HA 0.399 4.570 4.170 0.001 0.000 0.288 278 I C -0.502 175.573 176.117 -0.071 0.000 0.999 278 I CA -0.115 61.146 61.300 -0.065 0.000 1.129 278 I CB 1.435 39.391 38.000 -0.072 0.000 1.288 278 I HN 0.561 nan 8.210 nan 0.000 0.444 279 c N 6.772 125.342 118.600 -0.050 0.000 2.325 279 c HA 0.439 5.010 4.570 0.001 0.000 0.347 279 c C 0.549 174.621 174.090 -0.031 0.000 1.263 279 c CA -0.886 55.425 56.329 -0.031 0.000 1.806 279 c CB -0.544 41.978 42.510 0.020 0.000 2.405 279 c HN 0.424 nan 8.230 nan 0.000 0.537 280 I N 4.518 125.047 120.570 -0.068 0.000 2.662 280 I HA 0.036 4.207 4.170 0.001 0.000 0.285 280 I C 0.610 176.763 176.117 0.059 0.000 1.161 280 I CA 0.603 61.837 61.300 -0.109 0.000 1.415 280 I CB -0.802 36.981 38.000 -0.361 0.000 1.385 280 I HN 0.674 nan 8.210 nan 0.000 0.552 281 N N 4.089 122.813 118.700 0.040 0.000 2.493 281 N HA 0.141 4.882 4.740 0.001 0.000 0.275 281 N C 0.801 176.434 175.510 0.204 0.000 1.186 281 N CA -0.102 53.011 53.050 0.106 0.000 0.978 281 N CB 1.274 39.797 38.487 0.059 0.000 1.184 281 N HN 0.573 nan 8.380 nan 0.000 0.487 282 S N 0.382 116.159 115.700 0.127 0.000 2.540 282 S HA 0.218 4.689 4.470 0.001 0.000 0.218 282 S C 0.929 175.522 174.600 -0.013 0.000 0.977 282 S CA -0.414 57.872 58.200 0.143 0.000 0.918 282 S CB -0.622 62.572 63.200 -0.010 0.000 0.806 282 S HN 0.556 nan 8.310 nan 0.000 0.496 283 I N -4.189 116.321 120.570 -0.101 0.000 3.237 283 I HA 0.648 4.819 4.170 0.001 0.000 0.308 283 I C -0.504 175.458 176.117 -0.259 0.000 1.093 283 I CA -1.742 59.385 61.300 -0.290 0.000 1.001 283 I CB 0.370 38.057 38.000 -0.522 0.000 1.245 283 I HN 0.038 nan 8.210 nan 0.000 0.485 284 Y N 0.496 120.669 120.300 -0.211 0.000 3.477 284 Y HA -0.154 4.397 4.550 0.002 0.000 0.216 284 Y C 0.425 176.220 175.900 -0.174 0.000 1.296 284 Y CA 0.363 58.315 58.100 -0.245 0.000 1.535 284 Y CB -1.975 36.298 38.460 -0.312 0.000 1.482 284 Y HN 0.465 nan 8.280 nan 0.000 0.597 285 L N -1.883 119.146 121.223 -0.323 0.000 2.920 285 L HA 0.305 4.646 4.340 0.001 0.000 0.257 285 L C 0.906 177.317 176.870 -0.764 0.000 1.150 285 L CA 0.853 55.485 54.840 -0.347 0.000 0.959 285 L CB 1.338 43.295 42.059 -0.171 0.000 1.321 285 L HN 0.337 nan 8.230 nan 0.000 0.555 286 T N -1.692 112.174 114.554 -1.147 0.000 2.749 286 T HA 0.118 4.469 4.350 0.001 0.000 0.310 286 T C -1.898 172.388 174.700 -0.690 0.000 1.496 286 T CA -0.579 60.972 62.100 -0.914 0.000 1.006 286 T CB 1.935 70.597 68.868 -0.343 0.000 1.457 286 T HN -0.099 nan 8.240 nan 0.000 0.497 287 D N 1.579 121.857 120.400 -0.204 0.000 2.358 287 D HA 0.155 4.795 4.640 0.001 0.000 0.258 287 D C 1.366 177.652 176.300 -0.023 0.000 1.223 287 D CA 0.256 54.279 54.000 0.040 0.000 0.886 287 D CB 1.331 42.206 40.800 0.125 0.000 1.120 287 D HN 0.656 nan 8.370 nan 0.000 0.482 288 T N -0.095 114.450 114.554 -0.014 0.000 3.144 288 T HA 0.037 4.388 4.350 0.001 0.000 0.249 288 T C 0.772 175.479 174.700 0.011 0.000 1.089 288 T CA -0.381 61.704 62.100 -0.025 0.000 0.989 288 T CB -0.275 68.560 68.868 -0.056 0.000 0.992 288 T HN 0.221 nan 8.240 nan 0.000 0.540 289 T N 5.868 120.443 114.554 0.036 0.000 2.800 289 T HA 0.169 4.520 4.350 0.001 0.000 0.283 289 T C -1.982 172.734 174.700 0.026 0.000 0.999 289 T CA -0.534 61.589 62.100 0.037 0.000 1.176 289 T CB 0.344 69.239 68.868 0.046 0.000 0.973 289 T HN 0.419 nan 8.240 nan 0.000 0.519 290 P HA 0.211 nan 4.420 nan 0.000 0.278 290 P C -0.058 177.252 177.300 0.018 0.000 1.238 290 P CA -0.642 62.470 63.100 0.021 0.000 0.794 290 P CB 0.703 32.412 31.700 0.015 0.000 0.955 291 S N 2.245 117.959 115.700 0.023 0.000 2.589 291 S HA 0.123 4.593 4.470 0.001 0.000 0.265 291 S C -1.487 173.108 174.600 -0.009 0.000 1.342 291 S CA -0.711 57.501 58.200 0.019 0.000 1.005 291 S CB -0.603 62.623 63.200 0.043 0.000 0.909 291 S HN 0.288 nan 8.310 nan 0.000 0.555 292 P HA -0.127 nan 4.420 nan 0.000 0.216 292 P C 0.098 177.353 177.300 -0.075 0.000 1.154 292 P CA 1.449 64.530 63.100 -0.030 0.000 0.865 292 P CB -0.083 31.606 31.700 -0.019 0.000 0.789 305 P HA 0.331 nan 4.420 nan 0.000 0.276 305 P C -1.061 176.103 177.300 -0.227 0.000 1.261 305 P CA -0.225 62.602 63.100 -0.454 0.000 0.800 305 P CB 0.702 32.087 31.700 -0.525 0.000 1.066 306 D N 1.903 122.229 120.400 -0.124 0.000 2.342 306 D HA 0.013 4.654 4.640 0.001 0.000 0.260 306 D C 1.336 177.612 176.300 -0.039 0.000 1.278 306 D CA -0.163 53.801 54.000 -0.059 0.000 0.910 306 D CB 0.541 41.329 40.800 -0.021 0.000 1.079 306 D HN 0.084 nan 8.370 nan 0.000 0.496 307 M N 3.138 122.717 119.600 -0.035 0.000 2.435 307 M HA -0.146 4.335 4.480 0.001 0.000 0.262 307 M C 1.340 177.658 176.300 0.030 0.000 1.065 307 M CA 1.055 56.355 55.300 -0.000 0.000 1.076 307 M CB -0.469 32.132 32.600 0.001 0.000 1.403 307 M HN 0.254 nan 8.290 nan 0.000 0.454 308 K N -1.390 119.029 120.400 0.031 0.000 2.393 308 K HA 0.117 4.438 4.320 0.001 0.000 0.193 308 K C 1.691 178.319 176.600 0.047 0.000 1.026 308 K CA 0.628 56.945 56.287 0.049 0.000 1.064 308 K CB 0.123 32.656 32.500 0.055 0.000 0.833 308 K HN 0.290 nan 8.250 nan 0.000 0.521 309 T N -1.162 113.413 114.554 0.034 0.000 3.046 309 T HA 0.302 4.653 4.350 0.001 0.000 0.270 309 T C 0.030 174.747 174.700 0.029 0.000 0.920 309 T CA -0.028 62.092 62.100 0.033 0.000 0.874 309 T CB 0.219 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 2.108 124.940 122.820 0.020 0.000 2.386 310 A HA 0.557 4.878 4.320 0.001 0.000 0.248 310 A C 0.806 178.416 177.584 0.044 0.000 1.082 310 A CA 0.106 52.154 52.037 0.019 0.000 0.789 310 A CB 0.006 18.997 19.000 -0.015 0.000 1.025 310 A HN 0.588 nan 8.150 nan 0.000 0.490 311 T N 0.133 114.717 114.554 0.050 0.000 2.918 311 T HA 0.334 4.685 4.350 0.001 0.000 0.302 311 T C -1.863 172.881 174.700 0.072 0.000 1.045 311 T CA -1.131 61.004 62.100 0.059 0.000 1.114 311 T CB 0.720 69.622 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 1.154 178.502 177.300 0.080 0.000 1.148 312 P CA 1.112 64.262 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 -0.602 119.640 120.200 0.070 0.000 2.046 313 E HA -0.082 4.269 4.350 0.001 0.000 0.190 313 E C 2.171 178.830 176.600 0.100 0.000 0.982 313 E CA 1.358 57.798 56.400 0.068 0.000 0.800 313 E CB -1.234 28.499 29.700 0.054 0.000 0.756 313 E HN 0.114 nan 8.360 nan 0.000 0.449 314 A N 0.670 123.557 122.820 0.112 0.000 1.908 314 A HA -0.188 4.133 4.320 0.001 0.000 0.218 314 A C 2.475 180.192 177.584 0.221 0.000 1.181 314 A CA 1.648 53.785 52.037 0.167 0.000 0.627 314 A CB -0.863 18.210 19.000 0.122 0.000 0.818 314 A HN 0.151 nan 8.150 nan 0.000 0.445 315 V N 0.331 120.339 119.914 0.155 0.000 2.343 315 V HA -0.280 3.841 4.120 0.001 0.000 0.247 315 V C 2.540 178.771 176.094 0.228 0.000 1.051 315 V CA 2.392 64.807 62.300 0.190 0.000 1.036 315 V CB -0.709 31.212 31.823 0.164 0.000 0.654 315 V HN 0.718 nan 8.190 nan 0.000 0.451 316 K N 0.412 120.899 120.400 0.146 0.000 2.057 316 K HA -0.191 4.130 4.320 0.001 0.000 0.207 316 K C 2.213 178.875 176.600 0.104 0.000 1.049 316 K CA 1.539 57.874 56.287 0.081 0.000 0.931 316 K CB -0.359 32.160 32.500 0.031 0.000 0.714 316 K HN 0.406 nan 8.250 nan 0.000 0.440 317 A N 0.677 123.587 122.820 0.149 0.000 1.859 317 A HA -0.210 4.111 4.320 0.001 0.000 0.217 317 A C 2.011 179.684 177.584 0.149 0.000 1.198 317 A CA 1.718 53.833 52.037 0.129 0.000 0.629 317 A CB -1.130 17.961 19.000 0.152 0.000 0.830 317 A HN 0.458 nan 8.150 nan 0.000 0.446 318 Y N -0.195 120.174 120.300 0.116 0.000 2.181 318 Y HA -0.082 4.469 4.550 0.001 0.000 0.288 318 Y C 2.976 179.016 175.900 0.234 0.000 1.146 318 Y CA 0.860 59.060 58.100 0.167 0.000 1.164 318 Y CB -0.751 37.824 38.460 0.191 0.000 0.982 318 Y HN 0.339 nan 8.280 nan 0.000 0.515 319 A N 0.110 123.165 122.820 0.391 0.000 1.908 319 A HA -0.218 4.103 4.320 0.001 0.000 0.218 319 A C 1.995 179.620 177.584 0.068 0.000 1.181 319 A CA 2.143 54.255 52.037 0.125 0.000 0.627 319 A CB -0.726 18.161 19.000 -0.187 0.000 0.818 319 A HN 0.407 nan 8.150 nan 0.000 0.445 320 D N -0.242 120.187 120.400 0.048 0.000 2.097 320 D HA -0.118 4.523 4.640 0.001 0.000 0.197 320 D C 1.959 178.281 176.300 0.036 0.000 0.984 320 D CA 1.453 55.461 54.000 0.013 0.000 0.826 320 D CB -0.293 40.496 40.800 -0.018 0.000 0.973 320 D HN 0.509 nan 8.370 nan 0.000 0.460 321 K N 0.539 120.960 120.400 0.036 0.000 2.026 321 K HA -0.146 4.175 4.320 0.001 0.000 0.208 321 K C 2.238 178.878 176.600 0.067 0.000 1.048 321 K CA 0.832 57.130 56.287 0.018 0.000 0.929 321 K CB -0.046 32.421 32.500 -0.055 0.000 0.713 321 K HN -0.106 nan 8.250 nan 0.000 0.439 322 R N 1.328 121.907 120.500 0.132 0.000 2.083 322 R HA -0.141 4.200 4.340 0.001 0.000 0.237 322 R C 2.098 178.486 176.300 0.147 0.000 1.137 322 R CA 1.816 58.026 56.100 0.184 0.000 0.951 322 R CB -0.728 29.780 30.300 0.348 0.000 0.851 322 R HN 0.242 nan 8.270 nan 0.000 0.434 323 A N 0.250 123.141 122.820 0.119 0.000 1.883 323 A HA -0.135 4.186 4.320 0.001 0.000 0.217 323 A C 2.415 180.043 177.584 0.073 0.000 1.186 323 A CA 2.090 54.179 52.037 0.088 0.000 0.624 323 A CB -1.259 17.784 19.000 0.072 0.000 0.822 323 A HN 0.528 nan 8.150 nan 0.000 0.444 324 A N -0.064 122.793 122.820 0.062 0.000 1.883 324 A HA -0.130 4.191 4.320 0.001 0.000 0.217 324 A C 2.146 179.771 177.584 0.067 0.000 1.186 324 A CA 1.651 53.718 52.037 0.049 0.000 0.624 324 A CB -0.675 18.348 19.000 0.039 0.000 0.822 324 A HN 0.530 nan 8.150 nan 0.000 0.444 325 I N -0.094 120.533 120.570 0.096 0.000 2.179 325 I HA -0.244 3.927 4.170 0.001 0.000 0.242 325 I C 1.745 177.947 176.117 0.142 0.000 1.088 325 I CA 1.577 62.964 61.300 0.144 0.000 1.357 325 I CB -0.575 37.500 38.000 0.124 0.000 1.051 325 I HN 0.269 nan 8.210 nan 0.000 0.409 326 D N 0.769 121.235 120.400 0.111 0.000 2.218 326 D HA -0.192 4.448 4.640 0.001 0.000 0.204 326 D C 2.059 178.397 176.300 0.063 0.000 0.976 326 D CA 1.148 55.206 54.000 0.097 0.000 0.853 326 D CB -0.092 40.767 40.800 0.100 0.000 0.939 326 D HN 0.370 nan 8.370 nan 0.000 0.481 327 K N 0.484 120.910 120.400 0.043 0.000 2.098 327 K HA 0.055 4.375 4.320 0.001 0.000 0.203 327 K C 2.007 178.575 176.600 -0.053 0.000 1.051 327 K CA 0.748 57.039 56.287 0.006 0.000 0.957 327 K CB 0.159 32.664 32.500 0.008 0.000 0.738 327 K HN -0.037 nan 8.250 nan 0.000 0.447 328 A N 0.582 123.348 122.820 -0.091 0.000 1.898 328 A HA -0.087 4.234 4.320 0.001 0.000 0.216 328 A C 0.142 177.350 177.584 -0.627 0.000 1.181 328 A CA 1.192 53.027 52.037 -0.337 0.000 0.620 328 A CB -0.350 18.468 19.000 -0.303 0.000 0.819 328 A HN 0.479 nan 8.150 nan 0.000 0.442 329 H N -1.112 117.974 119.070 0.026 0.000 2.488 329 H HA 0.401 4.957 4.556 0.001 0.000 0.237 329 H C -2.885 172.460 175.328 0.029 0.000 1.395 329 H CA -2.038 54.025 56.048 0.025 0.000 1.491 329 H CB -0.082 29.694 29.762 0.023 0.000 1.567 329 H HN 0.186 nan 8.280 nan 0.000 0.508 330 P HA 0.011 nan 4.420 nan 0.000 0.266 330 P C -0.036 177.309 177.300 0.074 0.000 1.186 330 P CA 0.134 63.275 63.100 0.068 0.000 0.767 330 P CB 0.743 32.469 31.700 0.044 0.000 0.820 331 A N 2.739 125.597 122.820 0.063 0.000 2.322 331 A HA 0.565 4.886 4.320 0.001 0.000 0.269 331 A C 0.214 177.817 177.584 0.032 0.000 1.094 331 A CA -0.228 51.838 52.037 0.048 0.000 0.807 331 A CB 0.159 19.185 19.000 0.042 0.000 1.047 331 A HN 0.548 nan 8.150 nan 0.000 0.487 332 A N 1.586 124.416 122.820 0.017 0.000 2.376 332 A HA 0.500 4.821 4.320 0.001 0.000 0.298 332 A C 0.793 178.363 177.584 -0.024 0.000 1.271 332 A CA -0.394 51.644 52.037 0.001 0.000 0.926 332 A CB -0.264 18.735 19.000 -0.003 0.000 1.141 332 A HN 0.836 nan 8.150 nan 0.000 0.539 333 R N 2.368 122.859 120.500 -0.016 0.000 2.521 333 R HA 0.381 4.722 4.340 0.001 0.000 0.289 333 R C 0.933 177.214 176.300 -0.031 0.000 0.936 333 R CA 0.342 56.424 56.100 -0.031 0.000 1.089 333 R CB 0.642 30.946 30.300 0.007 0.000 1.348 333 R HN 1.251 nan 8.270 nan 0.000 0.536 334 G N 2.227 111.015 108.800 -0.019 0.000 2.725 334 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 334 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 334 G C -1.122 173.799 174.900 0.035 0.000 1.357 334 G CA -0.091 45.001 45.100 -0.013 0.000 0.866 334 G HN 0.353 nan 8.290 nan 0.000 0.548 335 D N -2.691 117.737 120.400 0.045 0.000 2.732 335 D HA 0.621 5.262 4.640 0.001 0.000 0.292 335 D C 0.959 177.329 176.300 0.116 0.000 1.135 335 D CA -0.327 53.736 54.000 0.105 0.000 1.071 335 D CB 0.061 40.924 40.800 0.105 0.000 1.457 335 D HN 0.603 nan 8.370 nan 0.000 0.547 336 F N 0.780 120.740 119.950 0.018 0.000 2.161 336 F HA -0.143 4.385 4.527 0.002 0.000 0.300 336 F C 1.480 177.261 175.800 -0.032 0.000 1.089 336 F CA 1.783 59.750 58.000 -0.055 0.000 1.282 336 F CB -0.232 38.758 39.000 -0.017 0.000 1.010 336 F HN 0.211 nan 8.300 nan 0.000 0.485 337 D N 0.249 120.611 120.400 -0.064 0.000 2.149 337 D HA -0.184 4.456 4.640 0.001 0.000 0.198 337 D C 2.295 178.476 176.300 -0.198 0.000 0.990 337 D CA 1.276 55.183 54.000 -0.155 0.000 0.839 337 D CB -0.551 40.235 40.800 -0.023 0.000 0.948 337 D HN 0.329 nan 8.370 nan 0.000 0.460 338 L N 0.043 121.189 121.223 -0.129 0.000 2.093 338 L HA -0.169 4.172 4.340 0.001 0.000 0.208 338 L C 2.165 178.925 176.870 -0.182 0.000 1.085 338 L CA 1.451 56.218 54.840 -0.123 0.000 0.755 338 L CB -0.893 41.121 42.059 -0.075 0.000 0.904 338 L HN 0.001 nan 8.230 nan 0.000 0.435 339 Y N -0.752 119.325 120.300 -0.371 0.000 2.181 339 Y HA -0.259 4.292 4.550 0.002 0.000 0.288 339 Y C 2.340 177.957 175.900 -0.473 0.000 1.146 339 Y CA 1.980 59.810 58.100 -0.451 0.000 1.164 339 Y CB -0.108 37.935 38.460 -0.694 0.000 0.982 339 Y HN 0.157 nan 8.280 nan 0.000 0.515 340 M N 0.246 119.498 119.600 -0.581 0.000 2.319 340 M HA -0.137 4.343 4.480 0.001 0.000 0.265 340 M C 2.138 178.241 176.300 -0.329 0.000 1.068 340 M CA 1.354 56.350 55.300 -0.506 0.000 1.118 340 M CB -1.018 31.283 32.600 -0.499 0.000 1.395 340 M HN 0.257 nan 8.290 nan 0.000 0.435 341 K N -0.287 119.955 120.400 -0.263 0.000 2.057 341 K HA -0.147 4.173 4.320 0.001 0.000 0.207 341 K C 2.331 178.838 176.600 -0.156 0.000 1.049 341 K CA 1.713 57.906 56.287 -0.157 0.000 0.931 341 K CB 0.010 32.437 32.500 -0.121 0.000 0.714 341 K HN 0.194 nan 8.250 nan 0.000 0.440 342 S N 0.698 116.255 115.700 -0.240 0.000 2.348 342 S HA -0.198 4.273 4.470 0.001 0.000 0.221 342 S C 2.033 176.488 174.600 -0.242 0.000 1.033 342 S CA 1.569 59.630 58.200 -0.232 0.000 1.010 342 S CB -0.244 62.775 63.200 -0.302 0.000 0.891 342 S HN 0.441 nan 8.310 nan 0.000 0.442 343 M N 0.685 120.042 119.600 -0.405 0.000 2.080 343 M HA -0.083 4.397 4.480 0.001 0.000 0.260 343 M C 1.918 178.082 176.300 -0.227 0.000 1.068 343 M CA 1.637 56.714 55.300 -0.370 0.000 1.109 343 M CB -0.305 32.000 32.600 -0.493 0.000 1.342 343 M HN 0.394 nan 8.290 nan 0.000 0.405 344 L N -1.085 120.035 121.223 -0.173 0.000 2.083 344 L HA -0.270 4.071 4.340 0.001 0.000 0.209 344 L C 2.854 179.700 176.870 -0.039 0.000 1.083 344 L CA 1.395 56.190 54.840 -0.074 0.000 0.752 344 L CB -1.279 40.761 42.059 -0.031 0.000 0.899 344 L HN 0.518 nan 8.230 nan 0.000 0.433 345 H N -0.002 119.005 119.070 -0.105 0.000 2.357 345 H HA -0.107 4.450 4.556 0.001 0.000 0.301 345 H C 2.164 177.443 175.328 -0.082 0.000 1.082 345 H CA 1.815 57.815 56.048 -0.079 0.000 1.342 345 H CB 0.270 29.984 29.762 -0.080 0.000 1.389 345 H HN 0.113 nan 8.280 nan 0.000 0.511 346 V N 1.405 121.319 119.914 0.001 0.000 2.427 346 V HA -0.229 3.892 4.120 0.001 0.000 0.248 346 V C 3.030 179.052 176.094 -0.121 0.000 1.051 346 V CA 1.236 63.507 62.300 -0.050 0.000 1.048 346 V CB -0.591 31.190 31.823 -0.070 0.000 0.666 346 V HN 0.308 nan 8.190 nan 0.000 0.456 347 L N -0.106 121.038 121.223 -0.132 0.000 2.083 347 L HA -0.212 4.129 4.340 0.001 0.000 0.209 347 L C 2.609 179.436 176.870 -0.072 0.000 1.083 347 L CA 1.878 56.648 54.840 -0.117 0.000 0.752 347 L CB -0.520 41.453 42.059 -0.144 0.000 0.899 347 L HN 0.325 nan 8.230 nan 0.000 0.433 348 K N -0.182 120.150 120.400 -0.112 0.000 2.057 348 K HA -0.144 4.176 4.320 0.001 0.000 0.206 348 K C 1.877 178.384 176.600 -0.154 0.000 1.050 348 K CA 1.399 57.609 56.287 -0.128 0.000 0.935 348 K CB 0.153 32.532 32.500 -0.202 0.000 0.715 348 K HN 0.118 nan 8.250 nan 0.000 0.439 349 V N 0.464 120.249 119.914 -0.215 0.000 2.379 349 V HA -0.043 4.077 4.120 0.001 0.000 0.243 349 V C 2.200 178.240 176.094 -0.089 0.000 1.035 349 V CA 1.754 63.960 62.300 -0.157 0.000 1.035 349 V CB -0.043 31.679 31.823 -0.168 0.000 0.673 349 V HN 0.435 nan 8.190 nan 0.000 0.457 350 A N -0.933 121.838 122.820 -0.083 0.000 2.147 350 A HA 0.524 4.845 4.320 0.001 0.000 0.211 350 A C 1.322 178.877 177.584 -0.049 0.000 1.160 350 A CA 0.956 52.957 52.037 -0.060 0.000 0.781 350 A CB -0.369 18.595 19.000 -0.061 0.000 0.842 350 A HN 1.189 nan 8.150 nan 0.000 0.475 351 G N -0.673 108.097 108.800 -0.049 0.000 2.730 351 G HA2 -0.119 3.842 3.960 0.001 0.000 0.686 351 G HA3 -0.119 3.842 3.960 0.001 0.000 0.686 351 G C -1.421 173.456 174.900 -0.038 0.000 1.343 351 G CA -0.236 44.850 45.100 -0.023 0.000 0.826 351 G HN 0.130 nan 8.290 nan 0.000 0.582 352 P HA -0.043 nan 4.420 nan 0.000 0.228 352 P C 1.075 178.343 177.300 -0.053 0.000 1.151 352 P CA 1.254 64.320 63.100 -0.057 0.000 0.770 352 P CB 0.076 31.789 31.700 0.022 0.000 0.786 353 K N -0.787 119.597 120.400 -0.027 0.000 2.393 353 K HA 0.177 4.498 4.320 0.001 0.000 0.193 353 K C 1.696 178.279 176.600 -0.028 0.000 1.026 353 K CA 0.546 56.822 56.287 -0.018 0.000 1.064 353 K CB 0.160 32.660 32.500 -0.001 0.000 0.833 353 K HN 0.111 nan 8.250 nan 0.000 0.521 354 G N 1.149 109.922 108.800 -0.045 0.000 3.899 354 G HA2 0.255 4.216 3.960 0.001 0.000 0.293 354 G HA3 0.255 4.216 3.960 0.001 0.000 0.293 354 G C -0.365 174.493 174.900 -0.070 0.000 1.054 354 G CA -0.115 44.955 45.100 -0.049 0.000 0.846 354 G HN -0.071 nan 8.290 nan 0.000 0.525 355 V N 0.262 120.121 119.914 -0.091 0.000 2.735 355 V HA 0.666 4.787 4.120 0.001 0.000 0.310 355 V C 0.076 176.096 176.094 -0.124 0.000 1.061 355 V CA -0.796 61.429 62.300 -0.124 0.000 0.913 355 V CB 1.449 33.164 31.823 -0.179 0.000 1.005 355 V HN 0.507 nan 8.190 nan 0.000 0.428 356 c N 1.826 120.354 118.600 -0.120 0.000 3.275 356 c HA 0.894 5.465 4.570 0.001 0.000 0.373 356 c C -0.699 173.327 174.090 -0.107 0.000 1.934 356 c CA -0.852 55.418 56.329 -0.098 0.000 1.228 356 c CB 1.390 43.888 42.510 -0.020 0.000 2.317 356 c HN 0.558 nan 8.230 nan 0.000 0.437 357 V N 1.020 120.912 119.914 -0.037 0.000 2.409 357 V HA 0.786 4.907 4.120 0.001 0.000 0.291 357 V C 0.394 176.578 176.094 0.150 0.000 1.020 357 V CA 0.450 62.767 62.300 0.029 0.000 0.848 357 V CB 1.161 32.948 31.823 -0.060 0.000 0.990 357 V HN 1.437 nan 8.190 nan 0.000 0.430 358 G N 2.607 111.491 108.800 0.140 0.000 3.582 358 G HA2 0.501 4.462 3.960 0.001 0.000 0.302 358 G HA3 0.501 4.462 3.960 0.001 0.000 0.302 358 G C 0.471 175.402 174.900 0.052 0.000 1.418 358 G CA 0.395 45.571 45.100 0.127 0.000 0.718 358 G HN 0.944 nan 8.290 nan 0.000 0.479 359 A N 1.044 123.791 122.820 -0.122 0.000 2.168 359 A HA 0.313 4.634 4.320 0.001 0.000 0.215 359 A C 1.395 178.657 177.584 -0.536 0.000 1.152 359 A CA 1.184 52.960 52.037 -0.435 0.000 0.716 359 A CB -0.100 18.236 19.000 -1.107 0.000 0.794 359 A HN 0.810 nan 8.150 nan 0.000 0.465 360 D N -3.130 117.073 120.400 -0.328 0.000 2.988 360 D HA -0.124 4.517 4.640 0.001 0.000 0.221 360 D C -0.686 175.531 176.300 -0.138 0.000 1.122 360 D CA 0.487 54.401 54.000 -0.144 0.000 0.821 360 D CB -2.026 38.735 40.800 -0.065 0.000 1.098 360 D HN 0.625 nan 8.370 nan 0.000 0.433 361 W N 0.800 122.098 121.300 -0.005 0.000 2.295 361 W HA 0.171 4.833 4.660 0.002 0.000 0.335 361 W C 1.538 178.012 176.519 -0.074 0.000 1.351 361 W CA 0.018 57.334 57.345 -0.048 0.000 1.273 361 W CB 0.392 29.816 29.460 -0.061 0.000 1.214 361 W HN 0.065 nan 8.180 nan 0.000 0.563 362 D N 1.221 121.756 120.400 0.225 0.000 3.046 362 D HA -0.166 4.475 4.640 0.001 0.000 0.210 362 D C 1.008 177.279 176.300 -0.048 0.000 1.124 362 D CA 1.714 55.752 54.000 0.062 0.000 0.986 362 D CB -1.449 39.296 40.800 -0.092 0.000 1.118 362 D HN 0.715 nan 8.370 nan 0.000 0.416 363 G N -1.030 107.762 108.800 -0.014 0.000 3.596 363 G HA2 0.468 4.428 3.960 0.001 0.000 0.274 363 G HA3 0.468 4.428 3.960 0.001 0.000 0.274 363 G C 1.097 175.981 174.900 -0.027 0.000 1.007 363 G CA 0.691 45.757 45.100 -0.056 0.000 0.825 363 G HN 0.788 nan 8.290 nan 0.000 0.508 364 G N -1.043 107.754 108.800 -0.005 0.000 2.192 364 G HA2 0.057 4.018 3.960 0.001 0.000 0.193 364 G HA3 0.057 4.018 3.960 0.001 0.000 0.193 364 G C 0.764 175.639 174.900 -0.043 0.000 0.999 364 G CA 0.072 45.159 45.100 -0.022 0.000 0.659 364 G HN 0.973 nan 8.290 nan 0.000 0.503 365 G N -0.476 108.294 108.800 -0.049 0.000 2.651 365 G HA2 0.765 4.726 3.960 0.001 0.000 0.260 365 G HA3 0.765 4.726 3.960 0.001 0.000 0.260 365 G C 0.648 175.531 174.900 -0.028 0.000 1.216 365 G CA 0.682 45.699 45.100 -0.138 0.000 0.913 365 G HN 1.923 nan 8.290 nan 0.000 0.535 366 G N -1.304 107.466 108.800 -0.050 0.000 2.627 366 G HA2 0.409 4.370 3.960 0.001 0.000 0.680 366 G HA3 0.409 4.370 3.960 0.001 0.000 0.680 366 G C -0.738 174.255 174.900 0.154 0.000 1.341 366 G CA -0.280 44.910 45.100 0.150 0.000 0.835 366 G HN 0.823 nan 8.290 nan 0.000 0.643 367 M N 0.629 120.379 119.600 0.251 0.000 2.755 367 M HA 0.442 4.923 4.480 0.001 0.000 0.273 367 M C -1.102 175.327 176.300 0.215 0.000 1.278 367 M CA -1.161 54.260 55.300 0.202 0.000 0.819 367 M CB 1.549 34.275 32.600 0.210 0.000 1.694 367 M HN 0.410 nan 8.290 nan 0.000 0.460 368 D N 1.357 121.853 120.400 0.160 0.000 2.417 368 D HA 0.298 4.939 4.640 0.001 0.000 0.250 368 D C 1.112 177.528 176.300 0.194 0.000 1.166 368 D CA 1.567 55.652 54.000 0.142 0.000 0.881 368 D CB 0.811 41.672 40.800 0.102 0.000 1.164 368 D HN 0.916 nan 8.370 nan 0.000 0.467 369 G N 1.967 110.868 108.800 0.169 0.000 2.162 369 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 369 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 369 G C 0.220 175.285 174.900 0.275 0.000 0.976 369 G CA -0.049 45.150 45.100 0.166 0.000 0.655 369 G HN 0.468 nan 8.290 nan 0.000 0.533 370 F N 0.783 120.798 119.950 0.108 0.000 2.599 370 F HA 0.421 4.949 4.527 0.001 0.000 0.367 370 F C 0.950 176.894 175.800 0.240 0.000 1.517 370 F CA -0.815 57.289 58.000 0.174 0.000 1.090 370 F CB 0.300 39.443 39.000 0.239 0.000 1.758 370 F HN -0.014 nan 8.300 nan 0.000 0.550 371 E N 0.614 120.876 120.200 0.102 0.000 2.107 371 E HA 0.009 4.360 4.350 0.001 0.000 0.191 371 E C 0.318 176.886 176.600 -0.054 0.000 0.982 371 E CA 1.298 57.732 56.400 0.057 0.000 0.809 371 E CB 0.178 29.884 29.700 0.010 0.000 0.756 371 E HN 0.692 nan 8.360 nan 0.000 0.459 372 D N -1.970 118.199 120.400 -0.385 0.000 2.946 372 D HA 0.032 4.673 4.640 0.001 0.000 0.337 372 D C 0.988 176.532 176.300 -1.259 0.000 1.332 372 D CA -0.584 52.870 54.000 -0.910 0.000 0.935 372 D CB -0.232 40.273 40.800 -0.491 0.000 1.440 372 D HN -0.040 nan 8.370 nan 0.000 0.540 373 I N -1.957 117.855 120.570 -1.264 0.000 2.916 373 I HA -0.063 4.108 4.170 0.001 0.000 0.267 373 I C 1.459 177.332 176.117 -0.407 0.000 1.263 373 I CA 1.463 62.249 61.300 -0.856 0.000 1.471 373 I CB -0.938 36.673 38.000 -0.648 0.000 1.089 373 I HN 0.478 nan 8.210 nan 0.000 0.468 374 T N -2.449 111.899 114.554 -0.344 0.000 3.007 374 T HA -0.084 4.267 4.350 0.001 0.000 0.270 374 T C 1.282 175.883 174.700 -0.164 0.000 1.107 374 T CA 1.055 63.038 62.100 -0.195 0.000 1.118 374 T CB -0.449 68.334 68.868 -0.141 0.000 0.889 374 T HN 0.395 nan 8.240 nan 0.000 0.506 375 D N 0.790 121.076 120.400 -0.190 0.000 2.340 375 D HA 0.218 4.859 4.640 0.001 0.000 0.220 375 D C 1.896 178.219 176.300 0.038 0.000 1.039 375 D CA 0.038 53.987 54.000 -0.085 0.000 0.866 375 D CB 0.042 40.835 40.800 -0.012 0.000 0.913 375 D HN 0.407 nan 8.370 nan 0.000 0.523 376 L N 0.851 122.093 121.223 0.032 0.000 2.127 376 L HA -0.137 4.203 4.340 0.001 0.000 0.211 376 L C -0.509 176.357 176.870 -0.006 0.000 1.089 376 L CA 1.285 56.267 54.840 0.238 0.000 0.757 376 L CB -1.599 40.604 42.059 0.241 0.000 0.899 376 L HN -0.004 nan 8.230 nan 0.000 0.434 377 P HA -0.179 nan 4.420 nan 0.000 0.219 377 P C 1.209 178.476 177.300 -0.055 0.000 1.146 377 P CA 1.261 64.034 63.100 -0.545 0.000 0.808 377 P CB 0.004 31.494 31.700 -0.351 0.000 0.779 378 K N -0.779 119.596 120.400 -0.041 0.000 2.209 378 K HA -0.084 4.237 4.320 0.001 0.000 0.204 378 K C 1.947 178.722 176.600 0.291 0.000 1.048 378 K CA 1.050 57.297 56.287 -0.068 0.000 0.940 378 K CB -0.510 31.608 32.500 -0.637 0.000 0.729 378 K HN 0.211 nan 8.250 nan 0.000 0.451 379 I N 0.864 121.724 120.570 0.484 0.000 2.202 379 I HA -0.258 3.913 4.170 0.001 0.000 0.242 379 I C 2.059 178.431 176.117 0.426 0.000 1.091 379 I CA 1.296 62.944 61.300 0.579 0.000 1.368 379 I CB -0.508 37.833 38.000 0.568 0.000 1.058 379 I HN 0.161 nan 8.210 nan 0.000 0.410 380 T N 0.839 115.706 114.554 0.521 0.000 2.788 380 T HA -0.134 4.216 4.350 0.001 0.000 0.268 380 T C 2.057 176.959 174.700 0.336 0.000 1.044 380 T CA 1.370 63.763 62.100 0.488 0.000 1.139 380 T CB -0.299 68.980 68.868 0.685 0.000 0.867 380 T HN 0.467 nan 8.240 nan 0.000 0.454 381 A N 1.866 124.862 122.820 0.293 0.000 1.877 381 A HA -0.102 4.218 4.320 0.001 0.000 0.216 381 A C 2.282 179.999 177.584 0.222 0.000 1.186 381 A CA 1.895 54.069 52.037 0.229 0.000 0.620 381 A CB -0.549 18.555 19.000 0.174 0.000 0.822 381 A HN 0.310 nan 8.150 nan 0.000 0.443 382 R N 0.054 120.709 120.500 0.259 0.000 2.096 382 R HA 0.001 4.342 4.340 0.001 0.000 0.235 382 R C 1.878 178.292 176.300 0.190 0.000 1.127 382 R CA 1.485 57.720 56.100 0.225 0.000 0.968 382 R CB -0.845 29.609 30.300 0.257 0.000 0.861 382 R HN 0.540 nan 8.270 nan 0.000 0.440 383 L N 0.190 121.529 121.223 0.192 0.000 2.046 383 L HA -0.191 4.149 4.340 0.001 0.000 0.208 383 L C 2.337 179.370 176.870 0.271 0.000 1.077 383 L CA 1.352 56.316 54.840 0.206 0.000 0.747 383 L CB -0.462 41.643 42.059 0.077 0.000 0.896 383 L HN 0.126 nan 8.230 nan 0.000 0.432 384 K N 0.271 120.804 120.400 0.220 0.000 2.001 384 K HA -0.089 4.231 4.320 0.001 0.000 0.208 384 K C 2.158 178.847 176.600 0.148 0.000 1.048 384 K CA 1.497 57.901 56.287 0.195 0.000 0.932 384 K CB -0.530 32.090 32.500 0.200 0.000 0.715 384 K HN 0.247 nan 8.250 nan 0.000 0.437 385 A N 1.672 124.578 122.820 0.143 0.000 2.076 385 A HA -0.161 4.159 4.320 0.001 0.000 0.220 385 A C 1.689 179.322 177.584 0.083 0.000 1.160 385 A CA 1.449 53.550 52.037 0.107 0.000 0.653 385 A CB -0.174 18.895 19.000 0.114 0.000 0.801 385 A HN 0.229 nan 8.150 nan 0.000 0.455 386 E N -1.765 118.498 120.200 0.107 0.000 2.474 386 E HA 0.200 4.551 4.350 0.001 0.000 0.194 386 E C 1.222 177.778 176.600 -0.073 0.000 1.041 386 E CA 0.709 57.144 56.400 0.058 0.000 0.874 386 E CB 0.143 29.943 29.700 0.167 0.000 0.914 386 E HN 0.794 nan 8.360 nan 0.000 0.498 387 G N 0.921 109.699 108.800 -0.037 0.000 2.159 387 G HA2 -0.258 3.703 3.960 0.001 0.000 0.227 387 G HA3 -0.258 3.703 3.960 0.001 0.000 0.227 387 G C -0.212 174.583 174.900 -0.175 0.000 0.986 387 G CA -0.293 44.737 45.100 -0.117 0.000 0.651 387 G HN 0.173 nan 8.290 nan 0.000 0.523 388 Y N 2.506 122.824 120.300 0.030 0.000 2.359 388 Y HA 0.473 5.024 4.550 0.001 0.000 0.330 388 Y C 1.526 177.457 175.900 0.051 0.000 1.143 388 Y CA 0.174 58.289 58.100 0.025 0.000 1.318 388 Y CB 1.005 39.466 38.460 0.001 0.000 1.234 388 Y HN 0.393 nan 8.280 nan 0.000 0.522 389 S N 0.831 116.651 115.700 0.199 0.000 2.606 389 S HA 0.021 4.492 4.470 0.001 0.000 0.257 389 S C 0.639 175.364 174.600 0.207 0.000 1.327 389 S CA -0.512 57.790 58.200 0.170 0.000 0.984 389 S CB 0.716 63.996 63.200 0.134 0.000 0.941 389 S HN 0.665 nan 8.310 nan 0.000 0.576 390 D N 0.958 121.508 120.400 0.250 0.000 2.144 390 D HA 0.010 4.651 4.640 0.001 0.000 0.200 390 D C 2.233 178.725 176.300 0.319 0.000 0.978 390 D CA 1.522 55.765 54.000 0.405 0.000 0.833 390 D CB -0.933 40.134 40.800 0.444 0.000 0.961 390 D HN 0.663 nan 8.370 nan 0.000 0.470 391 A N 1.574 124.524 122.820 0.218 0.000 1.883 391 A HA -0.217 4.104 4.320 0.001 0.000 0.217 391 A C 1.835 179.491 177.584 0.120 0.000 1.186 391 A CA 1.874 54.011 52.037 0.166 0.000 0.624 391 A CB -0.462 18.613 19.000 0.125 0.000 0.822 391 A HN 0.037 nan 8.150 nan 0.000 0.444 392 D N -0.077 120.386 120.400 0.106 0.000 2.144 392 D HA -0.096 4.545 4.640 0.001 0.000 0.199 392 D C 1.872 178.143 176.300 -0.048 0.000 0.984 392 D CA 1.093 55.125 54.000 0.053 0.000 0.834 392 D CB -0.371 40.513 40.800 0.140 0.000 0.955 392 D HN 0.540 nan 8.370 nan 0.000 0.465 393 I N 0.674 121.194 120.570 -0.083 0.000 2.226 393 I HA -0.241 3.930 4.170 0.001 0.000 0.245 393 I C 2.386 178.350 176.117 -0.256 0.000 1.100 393 I CA 0.954 62.084 61.300 -0.284 0.000 1.374 393 I CB -0.110 37.557 38.000 -0.555 0.000 1.057 393 I HN -0.073 nan 8.210 nan 0.000 0.413 394 E N 1.553 121.694 120.200 -0.099 0.000 2.077 394 E HA -0.195 4.156 4.350 0.001 0.000 0.193 394 E C 2.114 178.802 176.600 0.147 0.000 0.989 394 E CA 1.635 58.133 56.400 0.162 0.000 0.800 394 E CB -0.117 29.776 29.700 0.322 0.000 0.746 394 E HN 0.408 nan 8.360 nan 0.000 0.452 395 A N 0.507 123.373 122.820 0.077 0.000 1.902 395 A HA -0.129 4.192 4.320 0.001 0.000 0.217 395 A C 2.336 179.935 177.584 0.025 0.000 1.181 395 A CA 1.548 53.620 52.037 0.057 0.000 0.623 395 A CB -0.692 18.324 19.000 0.028 0.000 0.818 395 A HN 0.364 nan 8.150 nan 0.000 0.443 396 I N -2.805 117.730 120.570 -0.059 0.000 2.315 396 I HA -0.267 3.904 4.170 0.001 0.000 0.248 396 I C 2.368 178.421 176.117 -0.107 0.000 1.117 396 I CA 1.185 62.392 61.300 -0.157 0.000 1.404 396 I CB -0.275 37.528 38.000 -0.327 0.000 1.071 396 I HN 0.535 nan 8.210 nan 0.000 0.419 397 W N 0.354 121.661 121.300 0.010 0.000 2.584 397 W HA -0.139 4.522 4.660 0.002 0.000 0.264 397 W C 2.345 178.959 176.519 0.158 0.000 1.264 397 W CA 0.945 58.344 57.345 0.092 0.000 1.306 397 W CB 0.330 29.833 29.460 0.071 0.000 1.110 397 W HN 0.304 nan 8.180 nan 0.000 0.606 398 S N -4.372 111.549 115.700 0.367 0.000 2.323 398 S HA 0.067 4.538 4.470 0.001 0.000 0.233 398 S C 1.586 176.313 174.600 0.212 0.000 0.898 398 S CA 0.279 58.674 58.200 0.325 0.000 1.321 398 S CB -1.002 62.422 63.200 0.373 0.000 0.921 398 S HN 0.101 nan 8.310 nan 0.000 0.398 399 G N 3.250 112.157 108.800 0.178 0.000 2.513 399 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 399 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 399 G C 1.356 176.311 174.900 0.092 0.000 1.160 399 G CA 1.590 46.766 45.100 0.126 0.000 0.767 399 G HN 0.542 nan 8.290 nan 0.000 0.571 400 N N 0.371 119.114 118.700 0.072 0.000 2.084 400 N HA -0.101 4.640 4.740 0.001 0.000 0.190 400 N C 2.367 177.904 175.510 0.044 0.000 1.030 400 N CA 1.332 54.407 53.050 0.042 0.000 0.849 400 N CB -0.697 37.798 38.487 0.012 0.000 1.012 400 N HN 0.224 nan 8.380 nan 0.000 0.423 401 V N 2.070 122.023 119.914 0.065 0.000 2.295 401 V HA -0.162 3.959 4.120 0.001 0.000 0.246 401 V C 2.434 178.563 176.094 0.057 0.000 1.049 401 V CA 1.206 63.537 62.300 0.052 0.000 1.024 401 V CB -0.569 31.319 31.823 0.108 0.000 0.648 401 V HN 0.235 nan 8.190 nan 0.000 0.447 402 L N -0.286 120.992 121.223 0.093 0.000 2.131 402 L HA -0.183 4.158 4.340 0.001 0.000 0.210 402 L C 2.705 179.615 176.870 0.066 0.000 1.092 402 L CA 1.752 56.640 54.840 0.081 0.000 0.759 402 L CB -0.634 41.485 42.059 0.099 0.000 0.903 402 L HN 0.315 nan 8.230 nan 0.000 0.435 403 R N 0.941 121.477 120.500 0.060 0.000 2.075 403 R HA -0.141 4.199 4.340 0.001 0.000 0.232 403 R C 2.261 178.586 176.300 0.042 0.000 1.126 403 R CA 1.347 57.477 56.100 0.051 0.000 0.963 403 R CB -0.165 30.162 30.300 0.044 0.000 0.858 403 R HN 0.290 nan 8.270 nan 0.000 0.435 404 I N 0.340 120.929 120.570 0.030 0.000 2.252 404 I HA -0.237 3.934 4.170 0.001 0.000 0.245 404 I C 2.239 178.375 176.117 0.032 0.000 1.102 404 I CA 0.874 62.185 61.300 0.019 0.000 1.385 404 I CB -0.140 37.857 38.000 -0.006 0.000 1.064 404 I HN 0.037 nan 8.210 nan 0.000 0.414 405 V N 0.908 120.843 119.914 0.035 0.000 2.287 405 V HA -0.309 3.811 4.120 0.001 0.000 0.248 405 V C 2.123 178.269 176.094 0.087 0.000 1.053 405 V CA 2.051 64.388 62.300 0.061 0.000 1.027 405 V CB -0.682 31.167 31.823 0.043 0.000 0.646 405 V HN 0.407 nan 8.190 nan 0.000 0.447 406 D N 0.490 120.938 120.400 0.080 0.000 2.104 406 D HA -0.171 4.470 4.640 0.001 0.000 0.194 406 D C 2.233 178.581 176.300 0.080 0.000 0.994 406 D CA 1.819 55.868 54.000 0.082 0.000 0.830 406 D CB -0.418 40.424 40.800 0.070 0.000 0.959 406 D HN 0.454 nan 8.370 nan 0.000 0.452 407 A N 1.074 123.936 122.820 0.070 0.000 1.902 407 A HA -0.062 4.259 4.320 0.001 0.000 0.217 407 A C 2.335 179.978 177.584 0.100 0.000 1.181 407 A CA 2.376 54.457 52.037 0.073 0.000 0.623 407 A CB -0.722 18.309 19.000 0.050 0.000 0.818 407 A HN 0.250 nan 8.150 nan 0.000 0.443 408 A N -0.668 122.207 122.820 0.092 0.000 1.877 408 A HA -0.212 4.109 4.320 0.001 0.000 0.216 408 A C 2.114 179.786 177.584 0.147 0.000 1.186 408 A CA 1.643 53.748 52.037 0.113 0.000 0.620 408 A CB -0.578 18.477 19.000 0.091 0.000 0.822 408 A HN 0.651 nan 8.150 nan 0.000 0.443 409 Q N -0.815 119.064 119.800 0.132 0.000 2.230 409 Q HA 0.037 4.378 4.340 0.001 0.000 0.202 409 Q C 2.300 178.353 176.000 0.088 0.000 0.963 409 Q CA 0.890 56.768 55.803 0.126 0.000 0.866 409 Q CB -0.281 28.543 28.738 0.143 0.000 0.931 409 Q HN 0.689 nan 8.270 nan 0.000 0.452 410 A N 0.355 123.230 122.820 0.092 0.000 1.897 410 A HA -0.201 4.120 4.320 0.001 0.000 0.215 410 A C 1.875 179.490 177.584 0.051 0.000 1.181 410 A CA 1.077 53.154 52.037 0.065 0.000 0.620 410 A CB -0.715 18.329 19.000 0.073 0.000 0.821 410 A HN 0.480 nan 8.150 nan 0.000 0.443 411 Y N 0.844 121.148 120.300 0.007 0.000 2.145 411 Y HA -0.088 4.463 4.550 0.002 0.000 0.286 411 Y C 2.604 178.493 175.900 -0.017 0.000 1.145 411 Y CA 1.187 59.282 58.100 -0.008 0.000 1.148 411 Y CB -0.634 37.817 38.460 -0.015 0.000 0.981 411 Y HN 0.301 nan 8.280 nan 0.000 0.507 412 A N 0.608 123.346 122.820 -0.138 0.000 1.883 412 A HA -0.272 4.049 4.320 0.001 0.000 0.217 412 A C 2.353 179.803 177.584 -0.224 0.000 1.186 412 A CA 2.157 54.073 52.037 -0.202 0.000 0.624 412 A CB -0.871 18.100 19.000 -0.049 0.000 0.822 412 A HN 0.538 nan 8.150 nan 0.000 0.444 413 K N 0.225 120.548 120.400 -0.128 0.000 2.097 413 K HA -0.150 4.171 4.320 0.001 0.000 0.206 413 K C 2.209 178.725 176.600 -0.140 0.000 1.049 413 K CA 1.674 57.903 56.287 -0.096 0.000 0.933 413 K CB -0.211 32.267 32.500 -0.036 0.000 0.717 413 K HN 0.618 nan 8.250 nan 0.000 0.442 414 S N 0.079 115.662 115.700 -0.195 0.000 2.469 414 S HA -0.069 4.402 4.470 0.001 0.000 0.238 414 S C 0.951 175.411 174.600 -0.233 0.000 0.998 414 S CA 0.613 58.698 58.200 -0.192 0.000 0.957 414 S CB -0.745 62.347 63.200 -0.180 0.000 0.764 414 S HN 0.201 nan 8.310 nan 0.000 0.514 415 V N 0.000 119.723 119.914 -0.319 0.000 2.409 415 V HA 0.000 4.121 4.120 0.001 0.000 0.244 415 V CA 0.000 62.149 62.300 -0.252 0.000 1.235 415 V CB 0.000 31.618 31.823 -0.341 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556