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 2yhx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAA?D?SLVE VH??VFIVPP ?ILQAVVSIL TTR?DD?DSS AASIPMVPGW DATA SEQUENCE VLKQVSGAQA GSFLAIVMGG GDLEVILISL AGRQESSI?A SRSLAAAMST DATA SEQUENCE TAIPSDLWGN ?A?SNAAFSS ?EFSS?AGSV PLGFTF?EAG AKE?VIKGQI DATA SEQUENCE T?QA?AFSLA ?L?KLISAM? NA?FPAGD?? ?SVADI?DSH GIL??VNYTD DATA SEQUENCE A?IKMGIIFG SGVNAAYWCD ST?IGDAADG G??GGAG?M? ICCDQSSFRK DATA SEQUENCE AFPSLPQI?Y L?TLN??SP? A?KTF?KNS? AKN?GQSLRD VLM?FK??GQ DATA SEQUENCE ?H???A?SF? AANVENTSYP AKIQKLPHFD LR???DLF?G DQGIA?KT?M DATA SEQUENCE K?VVRR?LFL IAAYAFRLVV C?I?AICQKK GYSSGHIAA? GS?RSYSGFS DATA SEQUENCE ?NSAT?N?NI YGWPQSA??S KPI?ITPAID G?GAAS?VI? SIASA??S?A DATA SEQUENCE ??SA??A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 A N -0.330 122.471 122.820 -0.033 0.000 2.317 3 A HA 0.738 5.056 4.320 -0.004 0.000 0.327 3 A C 1.325 178.888 177.584 -0.035 0.000 1.178 3 A CA 0.690 52.708 52.037 -0.033 0.000 0.817 3 A CB 0.770 19.746 19.000 -0.039 0.000 1.189 3 A HN 2.234 nan 8.150 nan 0.000 0.489 9 L N 1.091 122.290 121.223 -0.040 0.000 2.079 9 L HA -0.112 4.226 4.340 -0.004 0.000 0.210 9 L C 2.312 179.302 176.870 0.199 0.000 1.081 9 L CA 1.338 56.167 54.840 -0.018 0.000 0.752 9 L CB -0.694 41.194 42.059 -0.285 0.000 0.896 9 L HN 0.258 nan 8.230 nan 0.000 0.433 10 V N 0.285 120.303 119.914 0.174 0.000 2.307 10 V HA -0.258 3.860 4.120 -0.004 0.000 0.245 10 V C 2.305 178.500 176.094 0.169 0.000 1.045 10 V CA 1.814 64.244 62.300 0.217 0.000 1.024 10 V CB -0.346 31.552 31.823 0.124 0.000 0.651 10 V HN 0.551 nan 8.190 nan 0.000 0.449 11 E N 0.339 120.598 120.200 0.098 0.000 2.268 11 E HA -0.166 4.182 4.350 -0.004 0.000 0.195 11 E C 2.137 178.778 176.600 0.067 0.000 0.995 11 E CA 1.413 57.859 56.400 0.076 0.000 0.836 11 E CB -0.351 29.375 29.700 0.043 0.000 0.763 11 E HN 0.619 nan 8.360 nan 0.000 0.491 12 V N -0.076 119.867 119.914 0.049 0.000 2.591 12 V HA -0.134 3.984 4.120 -0.004 0.000 0.249 12 V C 1.911 178.006 176.094 0.002 0.000 1.053 12 V CA 1.390 63.689 62.300 -0.001 0.000 1.068 12 V CB -0.416 31.380 31.823 -0.045 0.000 0.689 12 V HN 0.221 nan 8.190 nan 0.000 0.462 17 F N -1.063 118.879 119.950 -0.013 0.000 2.727 17 F HA 0.309 4.834 4.527 -0.004 0.000 0.302 17 F C 0.794 176.578 175.800 -0.025 0.000 1.097 17 F CA -0.213 57.673 58.000 -0.190 0.000 1.330 17 F CB 0.314 39.051 39.000 -0.438 0.000 1.084 17 F HN -0.008 nan 8.300 nan 0.000 0.578 18 I N 1.748 122.415 120.570 0.161 0.000 2.352 18 I HA 0.116 4.284 4.170 -0.004 0.000 0.290 18 I C -0.111 176.090 176.117 0.140 0.000 1.036 18 I CA -0.244 61.135 61.300 0.133 0.000 1.336 18 I CB 0.963 39.016 38.000 0.088 0.000 1.407 18 I HN -0.335 nan 8.210 nan 0.000 0.497 19 V N 9.613 129.614 119.914 0.145 0.000 2.325 19 V HA 0.321 4.439 4.120 -0.004 0.000 0.280 19 V C -2.102 174.031 176.094 0.064 0.000 1.016 19 V CA -1.373 61.000 62.300 0.121 0.000 0.818 19 V CB 1.848 33.770 31.823 0.164 0.000 1.019 19 V HN 0.605 nan 8.190 nan 0.000 0.434 20 P HA 0.366 nan 4.420 nan 0.000 0.282 20 P C -2.356 174.947 177.300 0.005 0.000 1.249 20 P CA -2.055 61.057 63.100 0.021 0.000 0.806 20 P CB 1.107 32.818 31.700 0.019 0.000 0.984 24 L N -0.248 120.973 121.223 -0.003 0.000 2.079 24 L HA -0.257 4.081 4.340 -0.004 0.000 0.210 24 L C 2.592 179.429 176.870 -0.056 0.000 1.081 24 L CA 1.376 56.205 54.840 -0.019 0.000 0.752 24 L CB -0.607 41.431 42.059 -0.035 0.000 0.896 24 L HN 0.377 nan 8.230 nan 0.000 0.433 25 Q N -0.478 119.281 119.800 -0.067 0.000 2.079 25 Q HA -0.151 4.187 4.340 -0.004 0.000 0.200 25 Q C 2.475 178.435 176.000 -0.068 0.000 0.974 25 Q CA 1.407 57.153 55.803 -0.094 0.000 0.840 25 Q CB -0.224 28.460 28.738 -0.090 0.000 0.898 25 Q HN 0.554 nan 8.270 nan 0.000 0.430 26 A N 0.731 123.531 122.820 -0.033 0.000 1.877 26 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 26 A C 2.386 179.975 177.584 0.008 0.000 1.186 26 A CA 1.559 53.589 52.037 -0.011 0.000 0.620 26 A CB -0.822 18.182 19.000 0.007 0.000 0.822 26 A HN 0.201 nan 8.150 nan 0.000 0.443 27 V N -0.364 119.564 119.914 0.024 0.000 2.261 27 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 27 V C 2.531 178.596 176.094 -0.049 0.000 1.047 27 V CA 1.993 64.336 62.300 0.071 0.000 1.015 27 V CB -1.083 30.792 31.823 0.086 0.000 0.642 27 V HN 0.348 nan 8.190 nan 0.000 0.446 28 V N -0.038 119.806 119.914 -0.117 0.000 2.380 28 V HA -0.292 3.826 4.120 -0.004 0.000 0.251 28 V C 2.720 178.694 176.094 -0.199 0.000 1.063 28 V CA 2.461 64.638 62.300 -0.206 0.000 1.055 28 V CB -0.708 30.998 31.823 -0.194 0.000 0.657 28 V HN 0.636 nan 8.190 nan 0.000 0.455 29 S N -0.813 114.811 115.700 -0.126 0.000 2.368 29 S HA -0.109 4.358 4.470 -0.004 0.000 0.224 29 S C 1.965 176.524 174.600 -0.068 0.000 1.029 29 S CA 1.533 59.677 58.200 -0.093 0.000 0.988 29 S CB -0.234 62.930 63.200 -0.060 0.000 0.838 29 S HN 0.527 nan 8.310 nan 0.000 0.462 30 I N 1.023 121.586 120.570 -0.013 0.000 3.059 30 I HA 0.019 4.187 4.170 -0.004 0.000 0.270 30 I C 1.800 177.923 176.117 0.011 0.000 1.238 30 I CA 0.515 61.852 61.300 0.063 0.000 1.478 30 I CB -0.283 37.817 38.000 0.167 0.000 1.097 30 I HN 0.324 nan 8.210 nan 0.000 0.455 31 L N 0.997 122.050 121.223 -0.282 0.000 2.027 31 L HA -0.165 4.173 4.340 -0.004 0.000 0.206 31 L C 2.428 179.073 176.870 -0.374 0.000 1.074 31 L CA 2.086 56.471 54.840 -0.758 0.000 0.745 31 L CB -1.553 39.973 42.059 -0.888 0.000 0.898 31 L HN 0.167 nan 8.230 nan 0.000 0.433 32 T N -0.584 113.819 114.554 -0.252 0.000 2.653 32 T HA -0.218 4.130 4.350 -0.004 0.000 0.268 32 T C 1.781 176.412 174.700 -0.115 0.000 1.035 32 T CA 2.195 64.192 62.100 -0.171 0.000 1.154 32 T CB -0.298 68.494 68.868 -0.126 0.000 0.862 32 T HN 0.412 nan 8.240 nan 0.000 0.441 33 T N 1.585 116.091 114.554 -0.080 0.000 2.701 33 T HA -0.059 4.289 4.350 -0.004 0.000 0.263 33 T C 2.239 176.927 174.700 -0.020 0.000 1.040 33 T CA 0.796 62.874 62.100 -0.037 0.000 1.147 33 T CB -0.140 68.720 68.868 -0.012 0.000 0.865 33 T HN 0.066 nan 8.240 nan 0.000 0.426 40 S N -0.428 115.276 115.700 0.007 0.000 2.612 40 S HA 0.003 4.471 4.470 -0.004 0.000 0.253 40 S C 0.732 175.336 174.600 0.007 0.000 1.346 40 S CA -0.462 57.741 58.200 0.006 0.000 0.976 40 S CB 1.026 64.229 63.200 0.005 0.000 0.949 40 S HN -0.059 nan 8.310 nan 0.000 0.584 41 S N 1.137 116.842 115.700 0.007 0.000 3.919 41 S HA 0.529 4.997 4.470 -0.004 0.000 0.245 41 S C 0.132 174.737 174.600 0.008 0.000 1.344 41 S CA 0.349 58.554 58.200 0.009 0.000 0.896 41 S CB -2.235 60.970 63.200 0.009 0.000 1.557 41 S HN 1.698 nan 8.310 nan 0.000 0.468 42 A N 1.953 124.778 122.820 0.009 0.000 2.307 42 A HA 0.562 4.879 4.320 -0.004 0.000 0.296 42 A C -0.267 177.322 177.584 0.008 0.000 0.973 42 A CA -0.510 51.532 52.037 0.008 0.000 0.513 42 A CB -1.153 17.850 19.000 0.005 0.000 1.667 42 A HN 2.288 nan 8.150 nan 0.000 0.703 43 A N -2.287 120.537 122.820 0.006 0.000 2.432 43 A HA 0.631 4.949 4.320 -0.004 0.000 0.685 43 A C 0.852 178.442 177.584 0.010 0.000 0.140 43 A CA 0.911 52.953 52.037 0.008 0.000 0.037 43 A CB -1.587 17.420 19.000 0.013 0.000 3.966 43 A HN 2.636 nan 8.150 nan 0.000 0.547 44 S N 0.316 116.021 115.700 0.009 0.000 2.489 44 S HA 0.185 4.653 4.470 -0.004 0.000 0.228 44 S C 0.756 175.373 174.600 0.029 0.000 0.995 44 S CA 1.242 59.445 58.200 0.006 0.000 0.934 44 S CB -0.534 62.656 63.200 -0.016 0.000 0.771 44 S HN 0.715 nan 8.310 nan 0.000 0.522 45 I N 2.453 123.049 120.570 0.043 0.000 2.325 45 I HA 0.273 4.440 4.170 -0.004 0.000 0.291 45 I C -1.618 174.524 176.117 0.041 0.000 1.019 45 I CA -2.355 58.978 61.300 0.055 0.000 1.302 45 I CB 1.689 39.724 38.000 0.059 0.000 1.401 45 I HN 0.048 nan 8.210 nan 0.000 0.485 46 P HA -0.187 nan 4.420 nan 0.000 0.216 46 P C 0.534 177.854 177.300 0.034 0.000 1.157 46 P CA 1.257 64.378 63.100 0.036 0.000 0.880 46 P CB 0.012 31.735 31.700 0.038 0.000 0.791 47 M N -2.145 117.480 119.600 0.042 0.000 2.460 47 M HA -0.132 4.346 4.480 -0.004 0.000 0.182 47 M C -0.147 176.160 176.300 0.012 0.000 0.903 47 M CA 0.492 55.820 55.300 0.045 0.000 0.555 47 M CB -2.536 30.093 32.600 0.048 0.000 1.106 47 M HN -0.031 nan 8.290 nan 0.000 0.867 48 V N 1.071 120.996 119.914 0.018 0.000 2.432 48 V HA 0.553 4.671 4.120 -0.004 0.000 0.271 48 V C -1.996 174.048 176.094 -0.083 0.000 1.046 48 V CA -1.511 60.786 62.300 -0.004 0.000 0.945 48 V CB 1.079 32.933 31.823 0.051 0.000 0.992 48 V HN 0.313 nan 8.190 nan 0.000 0.471 49 P HA 0.175 nan 4.420 nan 0.000 0.264 49 P C 0.913 177.873 177.300 -0.565 0.000 1.183 49 P CA 0.602 63.372 63.100 -0.550 0.000 0.763 49 P CB 0.855 31.979 31.700 -0.959 0.000 0.807 50 G N 1.230 109.680 108.800 -0.584 0.000 2.551 50 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.216 50 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.216 50 G C -0.165 174.543 174.900 -0.319 0.000 1.137 50 G CA -0.185 44.490 45.100 -0.710 0.000 0.798 50 G HN 0.641 nan 8.290 nan 0.000 0.536 51 W N -1.344 119.826 121.300 -0.216 0.000 3.653 51 W HA -0.182 4.476 4.660 -0.004 0.000 0.339 51 W C -0.433 176.025 176.519 -0.100 0.000 1.296 51 W CA -0.435 56.837 57.345 -0.122 0.000 0.693 51 W CB -2.010 27.390 29.460 -0.101 0.000 2.388 51 W HN 0.045 nan 8.180 nan 0.000 1.300 52 V N 2.251 122.164 119.914 -0.003 0.000 2.257 52 V HA 0.106 4.224 4.120 -0.004 0.000 0.269 52 V C 1.012 177.289 176.094 0.305 0.000 1.040 52 V CA -0.646 61.704 62.300 0.082 0.000 0.813 52 V CB 0.776 32.529 31.823 -0.117 0.000 1.065 52 V HN 0.031 nan 8.190 nan 0.000 0.457 53 L N 2.894 124.277 121.223 0.266 0.000 2.478 53 L HA 0.184 4.522 4.340 -0.004 0.000 0.223 53 L C 0.859 177.838 176.870 0.182 0.000 1.140 53 L CA 1.075 56.048 54.840 0.222 0.000 0.842 53 L CB -1.029 41.134 42.059 0.174 0.000 0.953 53 L HN 0.523 nan 8.230 nan 0.000 0.452 54 K N -1.483 119.054 120.400 0.229 0.000 2.318 54 K HA 0.413 4.731 4.320 -0.004 0.000 0.249 54 K C 0.262 176.748 176.600 -0.190 0.000 0.942 54 K CA -0.582 55.711 56.287 0.010 0.000 0.808 54 K CB 2.022 34.547 32.500 0.040 0.000 1.189 54 K HN -0.261 nan 8.250 nan 0.000 0.428 55 Q N 0.300 119.807 119.800 -0.489 0.000 1.852 55 Q HA 0.389 4.727 4.340 -0.004 0.000 0.760 55 Q C -0.557 175.365 176.000 -0.129 0.000 0.968 55 Q CA 0.570 55.996 55.803 -0.629 0.000 0.775 55 Q CB 0.386 28.813 28.738 -0.520 0.000 3.102 55 Q HN 0.444 nan 8.270 nan 0.000 0.243 56 V N -2.583 117.294 119.914 -0.062 0.000 3.002 56 V HA 0.245 4.363 4.120 -0.004 0.000 0.259 56 V C -0.713 175.392 176.094 0.018 0.000 1.748 56 V CA 0.010 62.350 62.300 0.066 0.000 0.954 56 V CB 1.430 33.375 31.823 0.203 0.000 1.323 56 V HN 0.603 nan 8.190 nan 0.000 0.458 57 S N 2.750 118.465 115.700 0.025 0.000 2.441 57 S HA 0.489 4.957 4.470 -0.004 0.000 0.224 57 S C 1.569 176.058 174.600 -0.186 0.000 1.043 57 S CA 1.259 59.425 58.200 -0.057 0.000 0.948 57 S CB 0.668 63.853 63.200 -0.023 0.000 0.810 57 S HN 2.563 nan 8.310 nan 0.000 0.504 58 G N 0.739 109.333 108.800 -0.344 0.000 2.176 58 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.232 58 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.232 58 G C 0.641 175.350 174.900 -0.318 0.000 0.986 58 G CA 0.273 44.859 45.100 -0.856 0.000 0.643 58 G HN 0.758 nan 8.290 nan 0.000 0.522 59 A N -0.426 122.355 122.820 -0.065 0.000 2.348 59 A HA 0.619 4.937 4.320 -0.004 0.000 0.224 59 A C 0.956 178.621 177.584 0.135 0.000 1.227 59 A CA 0.704 52.761 52.037 0.033 0.000 0.885 59 A CB 0.143 19.148 19.000 0.009 0.000 0.933 59 A HN 0.517 nan 8.150 nan 0.000 0.506 60 Q N 0.323 120.273 119.800 0.250 0.000 2.313 60 Q HA 0.578 4.916 4.340 -0.004 0.000 0.266 60 Q C -0.084 176.095 176.000 0.298 0.000 0.989 60 Q CA 0.598 56.557 55.803 0.260 0.000 0.890 60 Q CB 1.207 30.093 28.738 0.246 0.000 1.200 60 Q HN 0.481 nan 8.270 nan 0.000 0.396 61 A N 1.572 124.547 122.820 0.258 0.000 2.469 61 A HA 0.981 5.298 4.320 -0.004 0.000 0.299 61 A C -0.253 177.509 177.584 0.297 0.000 1.098 61 A CA -0.047 52.140 52.037 0.250 0.000 0.737 61 A CB 1.727 20.822 19.000 0.158 0.000 1.312 61 A HN 0.878 nan 8.150 nan 0.000 0.414 62 G N -0.740 108.169 108.800 0.182 0.000 2.354 62 G HA2 0.403 4.361 3.960 -0.004 0.000 0.582 62 G HA3 0.403 4.361 3.960 -0.004 0.000 0.582 62 G C -0.569 174.144 174.900 -0.313 0.000 1.316 62 G CA -0.203 44.833 45.100 -0.107 0.000 0.995 62 G HN 1.271 nan 8.290 nan 0.000 0.573 63 S N -0.094 115.235 115.700 -0.618 0.000 2.457 63 S HA 0.823 5.291 4.470 -0.004 0.000 0.289 63 S C -0.904 173.187 174.600 -0.850 0.000 1.163 63 S CA -0.170 57.768 58.200 -0.437 0.000 1.078 63 S CB 0.248 63.331 63.200 -0.195 0.000 0.987 63 S HN 0.520 nan 8.310 nan 0.000 0.482 64 F N 2.368 122.362 119.950 0.072 0.000 2.588 64 F HA 0.524 5.049 4.527 -0.004 0.000 0.310 64 F C -0.524 175.323 175.800 0.077 0.000 1.082 64 F CA -1.042 56.992 58.000 0.055 0.000 0.929 64 F CB 1.011 40.023 39.000 0.020 0.000 1.254 64 F HN 0.201 nan 8.300 nan 0.000 0.455 65 L N 2.269 123.641 121.223 0.249 0.000 2.334 65 L HA 0.900 5.238 4.340 -0.004 0.000 0.275 65 L C -0.381 176.554 176.870 0.109 0.000 1.036 65 L CA -0.760 54.171 54.840 0.152 0.000 0.807 65 L CB 1.232 43.370 42.059 0.132 0.000 1.231 65 L HN 0.809 nan 8.230 nan 0.000 0.438 66 A N 4.549 127.388 122.820 0.032 0.000 2.574 66 A HA 0.827 5.145 4.320 -0.004 0.000 0.297 66 A C -1.205 176.351 177.584 -0.046 0.000 1.062 66 A CA -0.446 51.604 52.037 0.022 0.000 0.686 66 A CB 1.607 20.634 19.000 0.046 0.000 1.285 66 A HN 0.661 nan 8.150 nan 0.000 0.403 67 I N -1.563 118.996 120.570 -0.018 0.000 2.994 67 I HA 0.925 5.093 4.170 -0.004 0.000 0.306 67 I C -1.539 174.645 176.117 0.112 0.000 1.195 67 I CA -1.284 59.987 61.300 -0.048 0.000 1.001 67 I CB 2.155 40.032 38.000 -0.205 0.000 1.244 67 I HN 0.625 nan 8.210 nan 0.000 0.437 68 V N 6.072 126.056 119.914 0.116 0.000 2.711 68 V HA 0.682 4.800 4.120 -0.004 0.000 0.304 68 V C -0.894 175.303 176.094 0.172 0.000 1.097 68 V CA -0.302 62.125 62.300 0.212 0.000 0.906 68 V CB 2.064 33.964 31.823 0.128 0.000 1.015 68 V HN 0.877 nan 8.190 nan 0.000 0.427 69 M N 5.902 125.646 119.600 0.241 0.000 2.572 69 M HA 0.972 5.450 4.480 -0.004 0.000 0.299 69 M C -0.428 175.959 176.300 0.145 0.000 1.205 69 M CA -0.163 55.237 55.300 0.167 0.000 0.876 69 M CB 1.336 34.035 32.600 0.166 0.000 1.728 69 M HN 0.754 nan 8.290 nan 0.000 0.458 70 G N 0.125 109.023 108.800 0.163 0.000 3.086 70 G HA2 0.680 4.638 3.960 -0.004 0.000 0.282 70 G HA3 0.680 4.638 3.960 -0.004 0.000 0.282 70 G C -0.891 174.196 174.900 0.312 0.000 1.343 70 G CA -0.401 44.823 45.100 0.208 0.000 0.895 70 G HN 1.066 nan 8.290 nan 0.000 0.557 71 G N -1.324 107.610 108.800 0.223 0.000 2.343 71 G HA2 0.517 4.475 3.960 -0.004 0.000 0.254 71 G HA3 0.517 4.475 3.960 -0.004 0.000 0.254 71 G C 1.068 175.976 174.900 0.014 0.000 1.277 71 G CA 1.084 46.188 45.100 0.008 0.000 0.909 71 G HN 2.029 nan 8.290 nan 0.000 0.502 72 G N 2.059 110.855 108.800 -0.006 0.000 3.047 72 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.203 72 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.203 72 G C 0.025 174.940 174.900 0.025 0.000 1.444 72 G CA 0.368 45.467 45.100 -0.001 0.000 1.020 72 G HN 0.779 nan 8.290 nan 0.000 0.563 73 D N -0.368 120.062 120.400 0.050 0.000 2.570 73 D HA 0.658 5.296 4.640 -0.004 0.000 0.244 73 D C -1.292 175.044 176.300 0.061 0.000 1.178 73 D CA -0.308 53.719 54.000 0.044 0.000 0.881 73 D CB 2.479 43.296 40.800 0.028 0.000 1.453 73 D HN 0.562 nan 8.370 nan 0.000 0.447 74 L N 0.793 122.038 121.223 0.036 0.000 2.381 74 L HA 0.412 4.750 4.340 -0.004 0.000 0.274 74 L C -0.765 176.097 176.870 -0.013 0.000 0.988 74 L CA -0.330 54.523 54.840 0.022 0.000 0.824 74 L CB 1.821 43.886 42.059 0.009 0.000 1.263 74 L HN 0.264 nan 8.230 nan 0.000 0.410 75 E N 4.287 124.475 120.200 -0.021 0.000 2.133 75 E HA 0.484 4.832 4.350 -0.004 0.000 0.274 75 E C -1.470 175.058 176.600 -0.121 0.000 0.930 75 E CA -0.711 55.660 56.400 -0.048 0.000 0.770 75 E CB 1.775 31.468 29.700 -0.011 0.000 1.104 75 E HN 0.601 nan 8.360 nan 0.000 0.403 76 V N 4.223 123.998 119.914 -0.232 0.000 2.417 76 V HA 0.590 4.708 4.120 -0.004 0.000 0.291 76 V C -0.962 174.818 176.094 -0.524 0.000 1.024 76 V CA -0.537 61.502 62.300 -0.434 0.000 0.861 76 V CB 0.945 32.374 31.823 -0.657 0.000 0.985 76 V HN 0.531 nan 8.190 nan 0.000 0.436 77 I N 6.539 126.908 120.570 -0.335 0.000 2.465 77 I HA 0.558 4.726 4.170 -0.004 0.000 0.291 77 I C -0.585 175.502 176.117 -0.051 0.000 1.014 77 I CA -0.643 60.569 61.300 -0.148 0.000 1.093 77 I CB 1.769 39.752 38.000 -0.028 0.000 1.267 77 I HN 0.684 nan 8.210 nan 0.000 0.431 78 L N 7.703 129.019 121.223 0.154 0.000 2.280 78 L HA 0.730 5.068 4.340 -0.004 0.000 0.287 78 L C -0.827 176.167 176.870 0.206 0.000 1.023 78 L CA -0.210 54.797 54.840 0.278 0.000 0.819 78 L CB 0.967 43.329 42.059 0.505 0.000 1.212 78 L HN 0.676 nan 8.230 nan 0.000 0.420 79 I N 3.076 123.758 120.570 0.188 0.000 2.509 79 I HA 0.579 4.747 4.170 -0.004 0.000 0.293 79 I C -0.801 175.423 176.117 0.179 0.000 1.020 79 I CA -0.048 61.348 61.300 0.160 0.000 1.088 79 I CB 2.242 40.316 38.000 0.122 0.000 1.267 79 I HN 0.606 nan 8.210 nan 0.000 0.430 80 S N 7.835 123.617 115.700 0.137 0.000 2.404 80 S HA 0.538 5.006 4.470 -0.004 0.000 0.309 80 S C -0.466 174.215 174.600 0.134 0.000 1.076 80 S CA -0.527 57.746 58.200 0.122 0.000 1.095 80 S CB 0.507 63.764 63.200 0.095 0.000 0.972 80 S HN 0.429 nan 8.310 nan 0.000 0.484 81 L N 2.956 124.286 121.223 0.179 0.000 2.334 81 L HA 0.798 5.136 4.340 -0.004 0.000 0.277 81 L C 0.137 177.138 176.870 0.218 0.000 1.075 81 L CA -0.127 54.816 54.840 0.173 0.000 0.804 81 L CB 1.020 43.209 42.059 0.216 0.000 1.174 81 L HN 0.824 nan 8.230 nan 0.000 0.438 82 A N 2.262 125.256 122.820 0.290 0.000 2.508 82 A HA 0.536 4.854 4.320 -0.004 0.000 0.297 82 A C 0.195 177.900 177.584 0.201 0.000 1.036 82 A CA -0.250 51.920 52.037 0.222 0.000 0.957 82 A CB 0.257 19.344 19.000 0.145 0.000 1.428 82 A HN 1.075 nan 8.150 nan 0.000 0.393 83 G N 2.448 111.339 108.800 0.152 0.000 2.072 83 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.242 83 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.242 83 G C 0.880 175.769 174.900 -0.018 0.000 0.694 83 G CA 1.039 46.164 45.100 0.043 0.000 1.084 83 G HN 1.762 nan 8.290 nan 0.000 0.350 84 R N -1.698 118.700 120.500 -0.171 0.000 3.994 84 R HA -0.182 4.156 4.340 -0.004 0.000 0.403 84 R C 1.077 177.369 176.300 -0.013 0.000 1.126 84 R CA 2.336 58.208 56.100 -0.381 0.000 1.143 84 R CB -1.689 28.474 30.300 -0.228 0.000 1.695 84 R HN 1.164 nan 8.270 nan 0.000 0.555 85 Q N 0.664 120.588 119.800 0.206 0.000 2.458 85 Q HA 0.635 4.973 4.340 -0.004 0.000 0.282 85 Q C -0.340 175.855 176.000 0.326 0.000 1.106 85 Q CA -0.781 55.167 55.803 0.241 0.000 0.814 85 Q CB 2.542 31.360 28.738 0.132 0.000 1.425 85 Q HN 0.288 nan 8.270 nan 0.000 0.437 86 E N 0.163 120.490 120.200 0.211 0.000 2.352 86 E HA 0.528 4.876 4.350 -0.004 0.000 0.280 86 E C -1.543 175.118 176.600 0.100 0.000 0.930 86 E CA -0.753 55.727 56.400 0.135 0.000 0.765 86 E CB 1.902 31.641 29.700 0.065 0.000 1.219 86 E HN 0.511 nan 8.360 nan 0.000 0.434 87 S N 1.647 117.402 115.700 0.091 0.000 2.498 87 S HA 0.488 4.956 4.470 -0.004 0.000 0.317 87 S C -0.476 174.174 174.600 0.084 0.000 1.090 87 S CA -0.793 57.454 58.200 0.079 0.000 1.089 87 S CB 1.272 64.514 63.200 0.070 0.000 0.997 87 S HN 0.605 nan 8.310 nan 0.000 0.470 88 S N 2.171 117.919 115.700 0.080 0.000 2.578 88 S HA 0.855 5.322 4.470 -0.004 0.000 0.301 88 S C -0.624 174.033 174.600 0.094 0.000 1.091 88 S CA -0.785 57.469 58.200 0.091 0.000 1.032 88 S CB 1.196 64.442 63.200 0.075 0.000 1.064 88 S HN 0.761 nan 8.310 nan 0.000 0.508 92 S N 0.602 116.326 115.700 0.040 0.000 2.536 92 S HA 0.794 5.262 4.470 -0.004 0.000 0.298 92 S C -0.818 173.793 174.600 0.020 0.000 1.083 92 S CA -0.784 57.425 58.200 0.016 0.000 0.995 92 S CB 1.281 64.492 63.200 0.018 0.000 1.058 92 S HN 0.635 nan 8.310 nan 0.000 0.488 93 R N 1.120 121.626 120.500 0.010 0.000 2.532 93 R HA 0.468 4.806 4.340 -0.004 0.000 0.297 93 R C -1.042 175.266 176.300 0.013 0.000 0.984 93 R CA -0.615 55.492 56.100 0.012 0.000 0.884 93 R CB 1.537 31.841 30.300 0.007 0.000 1.182 93 R HN 0.485 nan 8.270 nan 0.000 0.442 94 S N 3.334 119.041 115.700 0.011 0.000 2.505 94 S HA 0.197 4.665 4.470 -0.004 0.000 0.276 94 S C 0.543 175.148 174.600 0.008 0.000 1.274 94 S CA -0.649 57.556 58.200 0.009 0.000 1.053 94 S CB 0.321 63.521 63.200 0.001 0.000 0.919 94 S HN 0.314 nan 8.310 nan 0.000 0.490 95 L N 3.912 125.144 121.223 0.014 0.000 2.660 95 L HA 0.009 4.347 4.340 -0.004 0.000 0.272 95 L C 1.077 177.942 176.870 -0.009 0.000 1.194 95 L CA 0.164 55.014 54.840 0.015 0.000 0.945 95 L CB -1.144 40.925 42.059 0.017 0.000 1.212 95 L HN 0.818 nan 8.230 nan 0.000 0.490 96 A N 4.646 127.463 122.820 -0.005 0.000 2.558 96 A HA 0.237 4.555 4.320 -0.004 0.000 0.262 96 A C 1.145 178.713 177.584 -0.027 0.000 1.049 96 A CA 0.339 52.368 52.037 -0.013 0.000 0.804 96 A CB -0.317 18.678 19.000 -0.009 0.000 0.957 96 A HN 0.950 nan 8.150 nan 0.000 0.520 97 A N 2.563 125.364 122.820 -0.032 0.000 2.632 97 A HA 0.447 4.765 4.320 -0.004 0.000 0.229 97 A C 1.644 179.203 177.584 -0.042 0.000 1.047 97 A CA 1.187 53.197 52.037 -0.045 0.000 0.754 97 A CB -0.512 18.466 19.000 -0.036 0.000 0.969 97 A HN 2.793 nan 8.150 nan 0.000 0.509 98 A N 0.790 123.577 122.820 -0.055 0.000 3.528 98 A HA -0.130 4.188 4.320 -0.004 0.000 0.246 98 A C 0.522 178.080 177.584 -0.043 0.000 1.115 98 A CA 1.142 53.153 52.037 -0.044 0.000 1.486 98 A CB -2.361 16.622 19.000 -0.027 0.000 1.018 98 A HN 0.954 nan 8.150 nan 0.000 0.877 99 M N -0.385 119.184 119.600 -0.052 0.000 2.188 99 M HA 0.536 5.014 4.480 -0.004 0.000 0.357 99 M C 1.201 177.441 176.300 -0.101 0.000 1.204 99 M CA 0.786 56.071 55.300 -0.025 0.000 1.095 99 M CB 1.232 33.840 32.600 0.014 0.000 1.604 99 M HN 0.792 nan 8.290 nan 0.000 0.464 100 S N 0.530 116.216 115.700 -0.023 0.000 1.276 100 S HA -0.082 4.386 4.470 -0.004 0.000 0.252 100 S C 0.222 174.813 174.600 -0.014 0.000 0.687 100 S CA 0.397 58.505 58.200 -0.153 0.000 0.993 100 S CB -0.075 62.814 63.200 -0.519 0.000 1.001 100 S HN 0.781 nan 8.310 nan 0.000 0.488 101 T N 1.772 116.309 114.554 -0.029 0.000 3.658 101 T HA 0.412 4.760 4.350 -0.004 0.000 0.245 101 T C -0.686 174.014 174.700 0.000 0.000 1.292 101 T CA -0.041 62.054 62.100 -0.008 0.000 1.598 101 T CB 1.233 70.083 68.868 -0.029 0.000 0.861 101 T HN 0.210 nan 8.240 nan 0.000 0.663 102 T N 1.132 115.696 114.554 0.017 0.000 2.859 102 T HA 0.603 4.951 4.350 -0.004 0.000 0.281 102 T C 1.372 176.084 174.700 0.021 0.000 1.005 102 T CA -0.291 61.816 62.100 0.012 0.000 1.025 102 T CB 1.331 70.203 68.868 0.006 0.000 0.977 102 T HN 0.352 nan 8.240 nan 0.000 0.458 103 A N 3.958 126.789 122.820 0.019 0.000 1.968 103 A HA 0.265 4.583 4.320 -0.004 0.000 0.217 103 A C 0.947 178.549 177.584 0.030 0.000 1.169 103 A CA 0.621 52.673 52.037 0.024 0.000 0.638 103 A CB -0.126 18.886 19.000 0.020 0.000 0.812 103 A HN 0.710 nan 8.150 nan 0.000 0.446 104 I N 0.008 120.594 120.570 0.027 0.000 2.354 104 I HA 0.286 4.454 4.170 -0.004 0.000 0.292 104 I C -2.156 173.981 176.117 0.034 0.000 0.989 104 I CA -2.560 58.761 61.300 0.037 0.000 1.188 104 I CB 2.447 40.469 38.000 0.037 0.000 1.342 104 I HN 0.005 nan 8.210 nan 0.000 0.457 105 P HA -0.012 nan 4.420 nan 0.000 0.218 105 P C 1.425 178.790 177.300 0.109 0.000 1.152 105 P CA 0.789 63.934 63.100 0.075 0.000 0.826 105 P CB 0.309 32.102 31.700 0.155 0.000 0.790 106 S N -0.170 115.620 115.700 0.150 0.000 2.420 106 S HA -0.221 4.247 4.470 -0.004 0.000 0.237 106 S C 1.617 176.283 174.600 0.110 0.000 1.023 106 S CA 1.727 60.040 58.200 0.188 0.000 0.991 106 S CB -1.253 62.025 63.200 0.130 0.000 0.792 106 S HN 0.228 nan 8.310 nan 0.000 0.488 107 D N 1.144 121.561 120.400 0.029 0.000 2.097 107 D HA -0.052 4.586 4.640 -0.004 0.000 0.195 107 D C 1.865 178.121 176.300 -0.074 0.000 0.989 107 D CA 0.717 54.711 54.000 -0.009 0.000 0.827 107 D CB -0.217 40.574 40.800 -0.015 0.000 0.966 107 D HN 0.196 nan 8.370 nan 0.000 0.456 108 L N -0.546 120.541 121.223 -0.227 0.000 1.970 108 L HA -0.200 4.138 4.340 -0.004 0.000 0.212 108 L C 2.087 178.773 176.870 -0.307 0.000 1.071 108 L CA 1.630 56.223 54.840 -0.411 0.000 0.751 108 L CB -0.482 41.043 42.059 -0.889 0.000 0.889 108 L HN 0.353 nan 8.230 nan 0.000 0.432 109 W N -0.768 120.573 121.300 0.068 0.000 2.363 109 W HA -0.093 4.565 4.660 -0.003 0.000 0.296 109 W C 2.389 178.915 176.519 0.012 0.000 1.212 109 W CA 0.383 57.762 57.345 0.056 0.000 1.260 109 W CB -0.851 28.658 29.460 0.081 0.000 1.131 109 W HN 0.228 nan 8.180 nan 0.000 0.530 110 G N 0.627 109.546 108.800 0.198 0.000 2.418 110 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.217 110 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.217 110 G C 1.215 176.140 174.900 0.041 0.000 1.158 110 G CA 1.550 46.710 45.100 0.101 0.000 0.771 110 G HN 0.326 nan 8.290 nan 0.000 0.545 116 N N 1.245 119.905 118.700 -0.067 0.000 2.043 116 N HA -0.115 4.623 4.740 -0.004 0.000 0.193 116 N C 2.016 177.543 175.510 0.030 0.000 1.037 116 N CA 1.027 54.041 53.050 -0.061 0.000 0.851 116 N CB -0.284 38.068 38.487 -0.224 0.000 1.027 116 N HN 0.425 nan 8.380 nan 0.000 0.422 117 A N 1.034 123.842 122.820 -0.019 0.000 1.892 117 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 117 A C 2.286 179.902 177.584 0.054 0.000 1.188 117 A CA 2.007 54.054 52.037 0.016 0.000 0.631 117 A CB -1.034 17.961 19.000 -0.008 0.000 0.822 117 A HN 0.429 nan 8.150 nan 0.000 0.447 118 A N -1.442 121.410 122.820 0.053 0.000 1.877 118 A HA -0.057 4.260 4.320 -0.004 0.000 0.216 118 A C 2.095 179.731 177.584 0.086 0.000 1.186 118 A CA 1.657 53.728 52.037 0.056 0.000 0.620 118 A CB -0.757 18.275 19.000 0.053 0.000 0.822 118 A HN 0.666 nan 8.150 nan 0.000 0.443 119 F N 1.160 121.092 119.950 -0.029 0.000 2.134 119 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 119 F C 2.622 178.397 175.800 -0.042 0.000 1.097 119 F CA 1.882 59.859 58.000 -0.039 0.000 1.264 119 F CB -0.194 38.790 39.000 -0.027 0.000 1.001 119 F HN 0.200 nan 8.300 nan 0.000 0.479 120 S N -0.773 115.050 115.700 0.205 0.000 2.368 120 S HA -0.170 4.297 4.470 -0.004 0.000 0.224 120 S C 2.178 176.818 174.600 0.066 0.000 1.029 120 S CA 1.356 59.681 58.200 0.208 0.000 0.988 120 S CB -0.512 62.860 63.200 0.287 0.000 0.838 120 S HN 0.361 nan 8.310 nan 0.000 0.462 124 F N -0.391 119.500 119.950 -0.099 0.000 2.482 124 F HA 0.100 4.625 4.527 -0.003 0.000 0.278 124 F C 1.240 177.011 175.800 -0.049 0.000 0.969 124 F CA 0.622 58.587 58.000 -0.058 0.000 1.223 124 F CB 0.035 39.015 39.000 -0.033 0.000 1.140 124 F HN -0.195 nan 8.300 nan 0.000 0.672 125 S N -0.475 115.301 115.700 0.126 0.000 3.228 125 S HA -0.197 4.271 4.470 -0.004 0.000 0.282 125 S C 0.093 174.735 174.600 0.070 0.000 1.286 125 S CA 0.386 58.620 58.200 0.057 0.000 1.066 125 S CB -2.188 61.016 63.200 0.007 0.000 1.277 125 S HN 0.475 nan 8.310 nan 0.000 0.661 129 G N 0.490 109.234 108.800 -0.094 0.000 4.444 129 G HA2 0.535 4.493 3.960 -0.004 0.000 0.158 129 G HA3 0.535 4.493 3.960 -0.004 0.000 0.158 129 G C 0.179 175.031 174.900 -0.081 0.000 1.789 129 G CA 0.908 45.956 45.100 -0.086 0.000 0.886 129 G HN 2.764 nan 8.290 nan 0.000 0.284 130 S N -1.602 114.030 115.700 -0.113 0.000 2.681 130 S HA 0.242 4.710 4.470 -0.004 0.000 0.857 130 S C -0.753 173.800 174.600 -0.078 0.000 0.789 130 S CA 0.475 58.625 58.200 -0.084 0.000 1.578 130 S CB -0.921 62.253 63.200 -0.043 0.000 1.138 130 S HN 2.145 nan 8.310 nan 0.000 0.226 131 V N 4.692 124.562 119.914 -0.073 0.000 2.532 131 V HA 0.883 5.001 4.120 -0.004 0.000 0.295 131 V C -2.334 173.783 176.094 0.038 0.000 1.041 131 V CA -1.953 60.314 62.300 -0.056 0.000 0.926 131 V CB 1.391 33.149 31.823 -0.108 0.000 0.992 131 V HN 0.904 nan 8.190 nan 0.000 0.457 132 P HA 0.386 nan 4.420 nan 0.000 0.275 132 P C -1.154 176.253 177.300 0.179 0.000 1.228 132 P CA -0.099 63.092 63.100 0.152 0.000 0.786 132 P CB 0.797 32.646 31.700 0.249 0.000 0.927 133 L N 1.820 123.118 121.223 0.126 0.000 2.381 133 L HA 0.820 5.158 4.340 -0.004 0.000 0.268 133 L C -0.209 176.725 176.870 0.107 0.000 0.997 133 L CA -0.413 54.501 54.840 0.124 0.000 0.818 133 L CB 1.895 44.029 42.059 0.125 0.000 1.310 133 L HN 0.486 nan 8.230 nan 0.000 0.416 134 G N 3.037 111.905 108.800 0.113 0.000 2.487 134 G HA2 0.377 4.335 3.960 -0.004 0.000 0.314 134 G HA3 0.377 4.335 3.960 -0.004 0.000 0.314 134 G C -1.634 173.383 174.900 0.196 0.000 1.267 134 G CA -0.331 44.845 45.100 0.126 0.000 0.937 134 G HN 0.527 nan 8.290 nan 0.000 0.481 135 F N 4.075 124.063 119.950 0.063 0.000 2.334 135 F HA 0.410 4.934 4.527 -0.004 0.000 0.367 135 F C 0.798 176.675 175.800 0.128 0.000 1.115 135 F CA -0.954 57.103 58.000 0.095 0.000 1.116 135 F CB 1.426 40.469 39.000 0.072 0.000 1.230 135 F HN 0.434 nan 8.300 nan 0.000 0.484 136 T N 4.541 119.384 114.554 0.482 0.000 2.728 136 T HA 0.258 4.606 4.350 -0.004 0.000 0.296 136 T C -0.866 174.030 174.700 0.327 0.000 0.940 136 T CA -0.302 61.973 62.100 0.291 0.000 1.013 136 T CB 0.306 69.276 68.868 0.170 0.000 0.912 136 T HN 0.540 nan 8.240 nan 0.000 0.484 140 A N 0.576 123.367 122.820 -0.049 0.000 2.532 140 A HA 0.663 4.981 4.320 -0.004 0.000 0.296 140 A C 0.199 177.844 177.584 0.101 0.000 1.058 140 A CA -0.332 51.732 52.037 0.044 0.000 0.729 140 A CB 1.033 20.075 19.000 0.069 0.000 1.285 140 A HN 0.225 nan 8.150 nan 0.000 0.396 141 G N 0.451 109.297 108.800 0.076 0.000 2.418 141 G HA2 0.580 4.538 3.960 -0.004 0.000 0.276 141 G HA3 0.580 4.538 3.960 -0.004 0.000 0.276 141 G C 0.851 175.804 174.900 0.089 0.000 1.442 141 G CA 0.685 45.840 45.100 0.092 0.000 1.066 141 G HN 2.628 nan 8.290 nan 0.000 0.553 142 A N -2.074 120.799 122.820 0.088 0.000 4.275 142 A HA 0.042 4.360 4.320 -0.004 0.000 0.193 142 A C 0.021 177.642 177.584 0.062 0.000 1.206 142 A CA 0.615 52.693 52.037 0.068 0.000 0.906 142 A CB -2.042 16.987 19.000 0.048 0.000 0.925 142 A HN 0.874 nan 8.150 nan 0.000 0.536 143 K N 0.947 121.417 120.400 0.116 0.000 2.293 143 K HA 0.561 4.879 4.320 -0.004 0.000 0.267 143 K C 0.929 177.631 176.600 0.171 0.000 1.010 143 K CA -0.056 56.302 56.287 0.118 0.000 0.875 143 K CB 1.300 33.925 32.500 0.209 0.000 1.106 143 K HN 0.500 nan 8.250 nan 0.000 0.450 147 I N 0.774 121.280 120.570 -0.106 0.000 3.444 147 I HA -0.055 4.113 4.170 -0.004 0.000 0.287 147 I C 1.808 177.851 176.117 -0.123 0.000 1.302 147 I CA 0.339 61.577 61.300 -0.104 0.000 1.368 147 I CB -0.264 37.666 38.000 -0.117 0.000 1.048 147 I HN 0.421 nan 8.210 nan 0.000 0.487 148 K N 1.787 122.109 120.400 -0.129 0.000 2.894 148 K HA 0.551 4.869 4.320 -0.004 0.000 0.325 148 K C 0.038 176.558 176.600 -0.134 0.000 0.984 148 K CA 0.249 56.457 56.287 -0.132 0.000 1.266 148 K CB -0.787 31.637 32.500 -0.127 0.000 1.423 148 K HN 0.071 nan 8.250 nan 0.000 0.614 149 G N 0.975 109.706 108.800 -0.115 0.000 3.306 149 G HA2 0.077 4.035 3.960 -0.004 0.000 0.672 149 G HA3 0.077 4.035 3.960 -0.004 0.000 0.672 149 G C -1.514 173.291 174.900 -0.157 0.000 1.212 149 G CA -0.493 44.525 45.100 -0.137 0.000 1.150 149 G HN 0.657 nan 8.290 nan 0.000 0.509 150 Q N 2.986 122.753 119.800 -0.056 0.000 2.331 150 Q HA 0.529 4.867 4.340 -0.004 0.000 0.267 150 Q C -0.085 175.953 176.000 0.064 0.000 1.006 150 Q CA -1.203 54.588 55.803 -0.019 0.000 0.818 150 Q CB 2.793 31.530 28.738 -0.002 0.000 1.276 150 Q HN 0.486 nan 8.270 nan 0.000 0.450 151 I N 3.115 123.747 120.570 0.104 0.000 2.581 151 I HA -0.053 4.115 4.170 -0.004 0.000 0.285 151 I C 0.853 177.033 176.117 0.106 0.000 1.129 151 I CA 0.814 62.224 61.300 0.185 0.000 1.397 151 I CB 0.765 38.893 38.000 0.213 0.000 1.399 151 I HN 0.723 nan 8.210 nan 0.000 0.537 158 F N -0.212 119.719 119.950 -0.031 0.000 2.410 158 F HA 0.750 5.275 4.527 -0.003 0.000 0.324 158 F C 1.260 177.050 175.800 -0.017 0.000 1.093 158 F CA 0.292 58.275 58.000 -0.029 0.000 1.028 158 F CB 1.807 40.786 39.000 -0.035 0.000 1.309 158 F HN 0.595 nan 8.300 nan 0.000 0.499 159 S N 2.586 118.405 115.700 0.198 0.000 2.486 159 S HA 0.316 4.784 4.470 -0.004 0.000 0.184 159 S C -2.331 172.326 174.600 0.096 0.000 0.774 159 S CA -0.563 57.705 58.200 0.112 0.000 0.995 159 S CB -0.124 63.112 63.200 0.060 0.000 1.427 159 S HN 0.471 nan 8.310 nan 0.000 0.398 160 L N 4.278 125.564 121.223 0.105 0.000 2.356 160 L HA 0.895 5.233 4.340 -0.004 0.000 0.277 160 L C 0.361 177.275 176.870 0.074 0.000 0.996 160 L CA -0.271 54.618 54.840 0.081 0.000 0.822 160 L CB 1.081 43.190 42.059 0.084 0.000 1.256 160 L HN 0.795 nan 8.230 nan 0.000 0.413 166 L N 3.157 124.332 121.223 -0.081 0.000 2.385 166 L HA 0.080 4.418 4.340 -0.004 0.000 0.281 166 L C 0.300 177.033 176.870 -0.228 0.000 1.106 166 L CA -0.028 54.725 54.840 -0.145 0.000 0.856 166 L CB 0.369 42.347 42.059 -0.136 0.000 1.186 166 L HN 0.690 nan 8.230 nan 0.000 0.453 167 I N 3.367 123.751 120.570 -0.310 0.000 2.567 167 I HA -0.200 3.968 4.170 -0.004 0.000 0.257 167 I C 2.346 178.095 176.117 -0.613 0.000 1.184 167 I CA 1.109 62.123 61.300 -0.477 0.000 1.451 167 I CB -0.274 37.341 38.000 -0.642 0.000 1.089 167 I HN 0.653 nan 8.210 nan 0.000 0.441 168 S N 0.087 115.540 115.700 -0.411 0.000 2.338 168 S HA -0.092 4.376 4.470 -0.004 0.000 0.218 168 S C 2.241 176.649 174.600 -0.319 0.000 1.032 168 S CA 1.264 59.282 58.200 -0.303 0.000 0.999 168 S CB -0.352 62.712 63.200 -0.226 0.000 0.905 168 S HN 0.529 nan 8.310 nan 0.000 0.439 169 A N 1.572 124.222 122.820 -0.283 0.000 2.019 169 A HA -0.059 4.259 4.320 -0.004 0.000 0.219 169 A C 2.081 179.491 177.584 -0.289 0.000 1.164 169 A CA 1.240 53.131 52.037 -0.243 0.000 0.644 169 A CB -0.580 18.312 19.000 -0.180 0.000 0.805 169 A HN 0.506 nan 8.150 nan 0.000 0.449 176 P HA -0.339 nan 4.420 nan 0.000 0.221 176 P C 1.638 178.989 177.300 0.086 0.000 1.160 176 P CA 3.043 66.206 63.100 0.105 0.000 0.933 176 P CB -0.414 31.319 31.700 0.055 0.000 0.793 177 A N -1.018 121.852 122.820 0.084 0.000 1.954 177 A HA -0.244 4.074 4.320 -0.004 0.000 0.222 177 A C 2.443 180.058 177.584 0.052 0.000 1.199 177 A CA 2.743 54.817 52.037 0.061 0.000 0.657 177 A CB -1.768 17.272 19.000 0.066 0.000 0.823 177 A HN 0.401 nan 8.150 nan 0.000 0.463 178 G N -2.514 106.322 108.800 0.059 0.000 2.673 178 G HA2 0.403 4.360 3.960 -0.004 0.000 0.208 178 G HA3 0.403 4.360 3.960 -0.004 0.000 0.208 178 G C -0.449 174.478 174.900 0.045 0.000 1.128 178 G CA 0.732 45.854 45.100 0.037 0.000 0.805 178 G HN 0.489 nan 8.290 nan 0.000 0.526 184 V N 0.045 119.946 119.914 -0.021 0.000 3.643 184 V HA 0.733 4.851 4.120 -0.004 0.000 0.280 184 V C 0.397 176.484 176.094 -0.012 0.000 1.351 184 V CA 0.363 62.651 62.300 -0.020 0.000 1.073 184 V CB -0.616 31.211 31.823 0.007 0.000 0.863 184 V HN 0.805 nan 8.190 nan 0.000 0.436 185 A N 0.163 122.992 122.820 0.014 0.000 2.532 185 A HA 0.598 4.916 4.320 -0.004 0.000 0.296 185 A C -1.802 175.823 177.584 0.068 0.000 1.058 185 A CA -0.253 51.799 52.037 0.026 0.000 0.729 185 A CB 1.441 20.459 19.000 0.029 0.000 1.285 185 A HN 0.264 nan 8.150 nan 0.000 0.396 186 D N 2.375 122.800 120.400 0.041 0.000 2.408 186 D HA 0.698 5.336 4.640 -0.004 0.000 0.243 186 D C -0.475 175.874 176.300 0.081 0.000 1.075 186 D CA -0.002 54.019 54.000 0.035 0.000 0.832 186 D CB 1.152 41.893 40.800 -0.098 0.000 1.162 186 D HN 0.694 nan 8.370 nan 0.000 0.515 190 S N -0.263 115.334 115.700 -0.172 0.000 2.383 190 S HA -0.108 4.360 4.470 -0.004 0.000 0.227 190 S C 1.682 176.225 174.600 -0.094 0.000 1.026 190 S CA 0.836 58.947 58.200 -0.149 0.000 0.981 190 S CB -0.411 62.684 63.200 -0.175 0.000 0.818 190 S HN 0.529 nan 8.310 nan 0.000 0.472 191 H N 0.187 119.209 119.070 -0.080 0.000 2.321 191 H HA -0.018 4.536 4.556 -0.003 0.000 0.300 191 H C 2.547 177.810 175.328 -0.108 0.000 1.087 191 H CA 0.838 56.810 56.048 -0.127 0.000 1.319 191 H CB -0.504 29.190 29.762 -0.113 0.000 1.379 191 H HN 0.451 nan 8.280 nan 0.000 0.501 192 G N 1.194 110.037 108.800 0.071 0.000 2.469 192 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.220 192 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.220 192 G C 1.693 176.603 174.900 0.017 0.000 1.136 192 G CA 1.171 46.293 45.100 0.037 0.000 0.759 192 G HN 0.582 nan 8.290 nan 0.000 0.562 193 I N -1.127 119.443 120.570 0.000 0.000 3.419 193 I HA 0.237 4.405 4.170 -0.004 0.000 0.286 193 I C 2.162 178.288 176.117 0.016 0.000 1.268 193 I CA 0.261 61.564 61.300 0.006 0.000 1.414 193 I CB 0.091 38.084 38.000 -0.011 0.000 1.074 193 I HN 0.114 nan 8.210 nan 0.000 0.457 198 N N -0.804 118.005 118.700 0.182 0.000 2.300 198 N HA -0.177 4.561 4.740 -0.004 0.000 0.179 198 N C 1.917 177.529 175.510 0.170 0.000 1.016 198 N CA 1.177 54.338 53.050 0.185 0.000 0.876 198 N CB -0.006 38.649 38.487 0.279 0.000 0.979 198 N HN 0.644 nan 8.380 nan 0.000 0.432 199 Y N 1.576 121.924 120.300 0.080 0.000 2.293 199 Y HA -0.148 4.400 4.550 -0.004 0.000 0.291 199 Y C 2.551 178.478 175.900 0.045 0.000 1.137 199 Y CA 2.068 60.202 58.100 0.056 0.000 1.202 199 Y CB -0.403 38.087 38.460 0.052 0.000 0.990 199 Y HN 0.084 nan 8.280 nan 0.000 0.537 200 T N -3.231 111.411 114.554 0.147 0.000 3.037 200 T HA 0.074 4.422 4.350 -0.004 0.000 0.252 200 T C 0.095 174.806 174.700 0.017 0.000 1.073 200 T CA 0.521 62.657 62.100 0.059 0.000 1.091 200 T CB 0.039 69.003 68.868 0.159 0.000 0.935 200 T HN 0.244 nan 8.240 nan 0.000 0.488 201 D N 0.393 120.818 120.400 0.041 0.000 2.336 201 D HA 0.605 5.243 4.640 -0.004 0.000 0.248 201 D C 1.011 177.304 176.300 -0.010 0.000 1.326 201 D CA -0.208 53.810 54.000 0.030 0.000 0.973 201 D CB 1.220 42.087 40.800 0.113 0.000 1.255 201 D HN 0.112 nan 8.370 nan 0.000 0.558 205 K N 5.072 125.464 120.400 -0.013 0.000 2.391 205 K HA 0.402 4.720 4.320 -0.004 0.000 0.197 205 K C -0.083 176.570 176.600 0.090 0.000 1.087 205 K CA 0.380 56.587 56.287 -0.132 0.000 1.012 205 K CB 0.614 32.950 32.500 -0.274 0.000 0.925 205 K HN 0.599 nan 8.250 nan 0.000 0.547 206 M N -1.317 118.356 119.600 0.122 0.000 2.643 206 M HA 0.429 4.906 4.480 -0.004 0.000 0.276 206 M C -1.459 174.890 176.300 0.082 0.000 1.200 206 M CA -0.770 54.615 55.300 0.142 0.000 0.863 206 M CB 2.426 35.115 32.600 0.149 0.000 1.711 206 M HN 0.068 nan 8.290 nan 0.000 0.492 207 G N 3.275 112.103 108.800 0.047 0.000 2.574 207 G HA2 0.715 4.673 3.960 -0.004 0.000 0.306 207 G HA3 0.715 4.673 3.960 -0.004 0.000 0.306 207 G C -1.465 173.402 174.900 -0.055 0.000 1.334 207 G CA -0.436 44.662 45.100 -0.004 0.000 0.954 207 G HN 0.629 nan 8.290 nan 0.000 0.500 208 I N 1.704 122.196 120.570 -0.129 0.000 2.608 208 I HA 0.536 4.704 4.170 -0.004 0.000 0.295 208 I C -0.584 175.285 176.117 -0.414 0.000 1.049 208 I CA -1.180 59.940 61.300 -0.300 0.000 1.063 208 I CB 2.483 40.144 38.000 -0.566 0.000 1.248 208 I HN 0.115 nan 8.210 nan 0.000 0.424 209 I N 4.765 125.088 120.570 -0.411 0.000 2.406 209 I HA 0.350 4.518 4.170 -0.004 0.000 0.290 209 I C -1.045 174.850 176.117 -0.370 0.000 0.999 209 I CA -0.270 60.832 61.300 -0.330 0.000 1.124 209 I CB 1.410 39.309 38.000 -0.168 0.000 1.289 209 I HN 0.547 nan 8.210 nan 0.000 0.441 210 F N 4.715 124.606 119.950 -0.098 0.000 2.371 210 F HA 0.516 5.041 4.527 -0.003 0.000 0.343 210 F C 0.873 176.539 175.800 -0.223 0.000 1.150 210 F CA -0.441 57.448 58.000 -0.186 0.000 1.220 210 F CB 1.332 40.116 39.000 -0.359 0.000 1.475 210 F HN 0.570 nan 8.300 nan 0.000 0.521 211 G N 0.028 108.820 108.800 -0.014 0.000 3.302 211 G HA2 0.178 4.136 3.960 -0.004 0.000 0.170 211 G HA3 0.178 4.136 3.960 -0.004 0.000 0.170 211 G C 0.755 175.633 174.900 -0.037 0.000 1.119 211 G CA -0.241 44.834 45.100 -0.042 0.000 0.826 211 G HN 0.209 nan 8.290 nan 0.000 0.646 212 S N -0.208 115.474 115.700 -0.029 0.000 2.368 212 S HA 0.087 4.555 4.470 -0.004 0.000 0.225 212 S C 1.268 175.854 174.600 -0.022 0.000 1.030 212 S CA 1.204 59.391 58.200 -0.022 0.000 0.999 212 S CB -0.388 62.803 63.200 -0.015 0.000 0.844 212 S HN 0.848 nan 8.310 nan 0.000 0.459 213 G N 0.508 109.293 108.800 -0.024 0.000 2.509 213 G HA2 0.598 4.556 3.960 -0.004 0.000 0.328 213 G HA3 0.598 4.556 3.960 -0.004 0.000 0.328 213 G C -1.057 173.829 174.900 -0.023 0.000 1.194 213 G CA -0.466 44.621 45.100 -0.022 0.000 0.967 213 G HN 0.487 nan 8.290 nan 0.000 0.488 214 V N -0.819 119.086 119.914 -0.015 0.000 2.760 214 V HA 0.917 5.035 4.120 -0.004 0.000 0.309 214 V C -1.093 175.008 176.094 0.012 0.000 1.077 214 V CA -0.938 61.360 62.300 -0.005 0.000 0.910 214 V CB 1.749 33.584 31.823 0.020 0.000 1.008 214 V HN 0.923 nan 8.190 nan 0.000 0.424 215 N N 2.354 121.038 118.700 -0.026 0.000 3.185 215 N HA 0.885 5.623 4.740 -0.004 0.000 0.238 215 N C -1.283 174.186 175.510 -0.069 0.000 1.451 215 N CA 0.314 53.356 53.050 -0.012 0.000 0.888 215 N CB 2.093 40.558 38.487 -0.038 0.000 1.413 215 N HN 1.513 nan 8.380 nan 0.000 0.511 216 A N -0.097 122.704 122.820 -0.031 0.000 2.609 216 A HA 0.957 5.275 4.320 -0.004 0.000 0.291 216 A C -1.623 175.982 177.584 0.034 0.000 1.096 216 A CA -0.042 51.978 52.037 -0.029 0.000 0.684 216 A CB 1.137 20.130 19.000 -0.012 0.000 1.282 216 A HN 1.022 nan 8.150 nan 0.000 0.412 217 A N -0.077 122.782 122.820 0.066 0.000 2.498 217 A HA 0.971 5.289 4.320 -0.004 0.000 0.298 217 A C -1.021 176.692 177.584 0.214 0.000 1.075 217 A CA -0.266 51.850 52.037 0.131 0.000 0.714 217 A CB 1.213 20.232 19.000 0.031 0.000 1.299 217 A HN 2.270 nan 8.150 nan 0.000 0.407 218 Y N -2.381 117.880 120.300 -0.066 0.000 2.764 218 Y HA 0.776 5.324 4.550 -0.003 0.000 0.331 218 Y C -2.157 173.719 175.900 -0.039 0.000 1.280 218 Y CA -2.458 55.645 58.100 0.005 0.000 1.065 218 Y CB 0.509 39.056 38.460 0.146 0.000 1.319 218 Y HN 0.622 nan 8.280 nan 0.000 0.453 219 W N 1.153 122.367 121.300 -0.144 0.000 2.429 219 W HA 0.695 5.353 4.660 -0.004 0.000 0.314 219 W C -0.099 176.228 176.519 -0.320 0.000 1.062 219 W CA -0.392 56.788 57.345 -0.274 0.000 1.211 219 W CB 1.659 31.082 29.460 -0.060 0.000 1.305 219 W HN 0.849 nan 8.180 nan 0.000 0.476 220 C N 2.904 122.053 119.300 -0.252 0.000 2.662 220 C HA 0.584 5.042 4.460 -0.004 0.000 0.408 220 C C -0.531 174.461 174.990 0.004 0.000 2.199 220 C CA -0.157 58.796 59.018 -0.109 0.000 1.790 220 C CB 1.020 28.649 27.740 -0.184 0.000 2.162 220 C HN 0.704 nan 8.230 nan 0.000 0.448 221 D N -0.143 120.258 120.400 0.002 0.000 2.896 221 D HA 0.228 4.866 4.640 -0.004 0.000 0.241 221 D C 0.261 176.552 176.300 -0.014 0.000 1.188 221 D CA -0.231 53.773 54.000 0.006 0.000 0.879 221 D CB 1.446 42.257 40.800 0.019 0.000 1.553 221 D HN 0.418 nan 8.370 nan 0.000 0.515 222 S N 1.421 117.110 115.700 -0.019 0.000 2.428 222 S HA -0.236 4.231 4.470 -0.004 0.000 0.240 222 S C 1.788 176.381 174.600 -0.012 0.000 1.036 222 S CA 2.125 60.309 58.200 -0.026 0.000 1.009 222 S CB -0.431 62.766 63.200 -0.006 0.000 0.803 222 S HN 0.832 nan 8.310 nan 0.000 0.486 226 G N 0.656 109.450 108.800 -0.011 0.000 4.677 226 G HA2 0.269 4.227 3.960 -0.004 0.000 0.225 226 G HA3 0.269 4.227 3.960 -0.004 0.000 0.225 226 G C -0.780 174.124 174.900 0.007 0.000 0.876 226 G CA -0.014 45.087 45.100 0.002 0.000 0.652 226 G HN 0.677 nan 8.290 nan 0.000 0.481 227 D N -0.341 120.065 120.400 0.009 0.000 2.480 227 D HA 0.223 4.861 4.640 -0.004 0.000 0.276 227 D C 1.284 177.609 176.300 0.041 0.000 1.294 227 D CA 0.565 54.582 54.000 0.027 0.000 0.829 227 D CB 0.313 41.102 40.800 -0.018 0.000 1.242 227 D HN 0.358 nan 8.370 nan 0.000 0.513 228 A N 0.592 123.426 122.820 0.024 0.000 2.545 228 A HA 0.609 4.927 4.320 -0.004 0.000 0.297 228 A C 0.897 178.498 177.584 0.028 0.000 1.340 228 A CA 0.547 52.599 52.037 0.026 0.000 1.016 228 A CB -0.475 18.535 19.000 0.015 0.000 1.122 228 A HN 0.697 nan 8.150 nan 0.000 0.537 229 A N 2.490 125.332 122.820 0.037 0.000 2.400 229 A HA 0.299 4.617 4.320 -0.004 0.000 0.216 229 A C -0.684 176.924 177.584 0.039 0.000 2.857 229 A CA 0.315 52.371 52.037 0.033 0.000 1.527 229 A CB -0.256 18.763 19.000 0.031 0.000 0.336 229 A HN 0.648 nan 8.150 nan 0.000 0.532 230 D N -0.838 119.596 120.400 0.057 0.000 2.890 230 D HA 0.634 5.272 4.640 -0.004 0.000 0.233 230 D C 0.385 176.734 176.300 0.082 0.000 1.306 230 D CA 0.355 54.392 54.000 0.062 0.000 0.929 230 D CB 1.138 41.984 40.800 0.076 0.000 1.512 230 D HN 0.777 nan 8.370 nan 0.000 0.568 231 G N -0.067 108.768 108.800 0.058 0.000 2.680 231 G HA2 0.540 4.497 3.960 -0.004 0.000 0.092 231 G HA3 0.540 4.497 3.960 -0.004 0.000 0.092 231 G C 0.565 175.488 174.900 0.038 0.000 1.097 231 G CA 0.344 45.483 45.100 0.066 0.000 1.368 231 G HN 1.372 nan 8.290 nan 0.000 0.619 236 G N -1.946 106.864 108.800 0.016 0.000 2.187 236 G HA2 0.190 4.147 3.960 -0.004 0.000 0.261 236 G HA3 0.190 4.147 3.960 -0.004 0.000 0.261 236 G C 0.466 175.372 174.900 0.010 0.000 1.000 236 G CA 1.166 46.275 45.100 0.014 0.000 0.718 236 G HN 2.218 nan 8.290 nan 0.000 0.519 237 A N -2.259 120.566 122.820 0.009 0.000 1.779 237 A HA 0.623 4.941 4.320 -0.004 0.000 0.235 237 A C 0.473 178.056 177.584 -0.002 0.000 2.818 237 A CA 0.996 53.035 52.037 0.004 0.000 2.169 237 A CB -0.523 18.478 19.000 0.003 0.000 0.275 237 A HN 2.482 nan 8.150 nan 0.000 0.979 243 C N 6.556 125.943 119.300 0.146 0.000 2.135 243 C HA 0.251 4.709 4.460 -0.004 0.000 0.345 243 C C 1.825 176.865 174.990 0.083 0.000 1.067 243 C CA -0.442 58.669 59.018 0.156 0.000 1.517 243 C CB -1.429 26.479 27.740 0.279 0.000 1.923 243 C HN 0.975 nan 8.230 nan 0.000 0.466 244 C N 2.525 121.884 119.300 0.098 0.000 2.376 244 C HA -0.106 4.351 4.460 -0.004 0.000 0.275 244 C C 1.487 176.510 174.990 0.055 0.000 1.200 244 C CA 1.351 60.422 59.018 0.089 0.000 1.756 244 C CB -0.934 26.852 27.740 0.075 0.000 2.050 244 C HN 0.920 nan 8.230 nan 0.000 0.460 245 D N 0.011 120.433 120.400 0.037 0.000 2.697 245 D HA -0.163 4.475 4.640 -0.004 0.000 0.238 245 D C 0.452 176.797 176.300 0.074 0.000 1.152 245 D CA 0.735 54.756 54.000 0.035 0.000 0.666 245 D CB -0.841 39.971 40.800 0.020 0.000 1.037 245 D HN 0.806 nan 8.370 nan 0.000 0.423 246 Q N -1.539 118.321 119.800 0.100 0.000 2.329 246 Q HA 0.134 4.472 4.340 -0.004 0.000 0.208 246 Q C 1.403 177.586 176.000 0.305 0.000 0.934 246 Q CA 0.315 56.213 55.803 0.158 0.000 0.951 246 Q CB 0.107 28.907 28.738 0.104 0.000 1.017 246 Q HN 0.172 nan 8.270 nan 0.000 0.490 247 S N 0.043 115.884 115.700 0.235 0.000 2.603 247 S HA -0.065 4.402 4.470 -0.004 0.000 0.229 247 S C 1.499 176.245 174.600 0.243 0.000 0.972 247 S CA 0.488 58.835 58.200 0.245 0.000 0.935 247 S CB -0.102 63.165 63.200 0.110 0.000 0.769 247 S HN 0.549 nan 8.310 nan 0.000 0.536 248 S N 0.357 116.192 115.700 0.225 0.000 2.559 248 S HA 0.299 4.767 4.470 -0.004 0.000 0.226 248 S C 0.114 174.803 174.600 0.147 0.000 1.000 248 S CA -0.798 57.492 58.200 0.150 0.000 0.948 248 S CB -0.543 62.708 63.200 0.086 0.000 0.870 248 S HN 0.382 nan 8.310 nan 0.000 0.497 249 F N 4.117 124.114 119.950 0.077 0.000 2.578 249 F HA 0.398 4.923 4.527 -0.004 0.000 0.376 249 F C 1.189 176.992 175.800 0.005 0.000 1.085 249 F CA -0.126 57.858 58.000 -0.027 0.000 1.260 249 F CB 0.079 38.969 39.000 -0.183 0.000 1.095 249 F HN 0.288 nan 8.300 nan 0.000 0.573 250 R N 3.812 123.734 120.500 -0.964 0.000 3.322 250 R HA -0.205 4.133 4.340 -0.004 0.000 0.266 250 R C 0.603 176.542 176.300 -0.601 0.000 1.072 250 R CA 0.876 56.437 56.100 -0.899 0.000 0.715 250 R CB -1.074 28.585 30.300 -1.070 0.000 1.199 250 R HN 0.904 nan 8.270 nan 0.000 0.421 251 K N -0.905 119.161 120.400 -0.558 0.000 2.486 251 K HA 0.020 4.338 4.320 -0.004 0.000 0.194 251 K C 1.829 177.645 176.600 -1.307 0.000 1.033 251 K CA 0.919 56.758 56.287 -0.747 0.000 1.004 251 K CB 0.261 32.565 32.500 -0.327 0.000 0.798 251 K HN 0.426 nan 8.250 nan 0.000 0.495 252 A N 0.329 122.611 122.820 -0.897 0.000 2.030 252 A HA 0.073 4.391 4.320 -0.004 0.000 0.215 252 A C 0.695 177.976 177.584 -0.504 0.000 1.164 252 A CA 0.280 51.953 52.037 -0.606 0.000 0.697 252 A CB -0.473 18.341 19.000 -0.309 0.000 0.827 252 A HN 0.440 nan 8.150 nan 0.000 0.457 253 F N -3.209 116.656 119.950 -0.142 0.000 3.034 253 F HA -0.199 4.326 4.527 -0.003 0.000 0.286 253 F C -1.399 174.345 175.800 -0.093 0.000 0.804 253 F CA 0.068 57.997 58.000 -0.118 0.000 1.161 253 F CB -2.283 36.674 39.000 -0.072 0.000 1.317 253 F HN 0.228 nan 8.300 nan 0.000 0.453 254 P HA -0.127 nan 4.420 nan 0.000 0.226 254 P C 1.108 178.419 177.300 0.019 0.000 1.146 254 P CA 1.988 65.096 63.100 0.013 0.000 0.773 254 P CB 0.159 31.848 31.700 -0.019 0.000 0.772 255 S N -3.960 111.746 115.700 0.010 0.000 2.760 255 S HA 0.121 4.589 4.470 -0.004 0.000 0.263 255 S C 0.143 174.777 174.600 0.057 0.000 1.007 255 S CA -0.423 57.798 58.200 0.034 0.000 1.358 255 S CB -0.654 62.579 63.200 0.055 0.000 1.228 255 S HN -0.084 nan 8.310 nan 0.000 0.684 256 L N 2.694 123.952 121.223 0.059 0.000 2.417 256 L HA 0.444 4.782 4.340 -0.004 0.000 0.268 256 L C -2.306 174.606 176.870 0.071 0.000 1.158 256 L CA -1.921 52.977 54.840 0.097 0.000 0.819 256 L CB 0.512 42.649 42.059 0.130 0.000 1.112 256 L HN 0.085 nan 8.230 nan 0.000 0.458 257 P HA 0.104 nan 4.420 nan 0.000 0.219 257 P C -0.714 176.632 177.300 0.077 0.000 1.832 257 P CA -0.308 62.832 63.100 0.067 0.000 1.014 257 P CB 0.154 31.908 31.700 0.090 0.000 1.939 258 Q N 1.887 121.706 119.800 0.032 0.000 2.276 258 Q HA 0.185 4.523 4.340 -0.004 0.000 0.267 258 Q C 0.268 176.261 176.000 -0.012 0.000 1.135 258 Q CA -0.145 55.660 55.803 0.004 0.000 0.910 258 Q CB 0.228 28.901 28.738 -0.108 0.000 1.271 258 Q HN 0.375 nan 8.270 nan 0.000 0.417 265 L N 1.340 122.594 121.223 0.050 0.000 2.042 265 L HA -0.156 4.181 4.340 -0.004 0.000 0.210 265 L C 2.628 179.517 176.870 0.032 0.000 1.076 265 L CA 1.464 56.332 54.840 0.046 0.000 0.749 265 L CB -1.062 41.037 42.059 0.067 0.000 0.893 265 L HN 0.325 nan 8.230 nan 0.000 0.432 275 T N -2.235 112.409 114.554 0.150 0.000 2.985 275 T HA -0.051 4.297 4.350 -0.004 0.000 0.266 275 T C 1.438 176.278 174.700 0.234 0.000 1.076 275 T CA 0.759 62.981 62.100 0.204 0.000 1.135 275 T CB -0.124 68.948 68.868 0.339 0.000 0.890 275 T HN 0.325 nan 8.240 nan 0.000 0.480 279 N N -0.252 118.424 118.700 -0.039 0.000 2.336 279 N HA -0.024 4.713 4.740 -0.004 0.000 0.189 279 N C 0.547 175.924 175.510 -0.221 0.000 1.113 279 N CA 0.322 53.321 53.050 -0.085 0.000 0.858 279 N CB 0.685 39.158 38.487 -0.022 0.000 0.970 279 N HN 0.107 nan 8.380 nan 0.000 0.471 283 K N 1.008 121.396 120.400 -0.020 0.000 2.209 283 K HA -0.139 4.179 4.320 -0.004 0.000 0.204 283 K C 0.341 176.945 176.600 0.007 0.000 1.048 283 K CA 1.746 58.032 56.287 -0.002 0.000 0.940 283 K CB -0.313 32.183 32.500 -0.007 0.000 0.729 283 K HN 0.525 nan 8.250 nan 0.000 0.451 287 Q N 0.850 120.604 119.800 -0.077 0.000 2.245 287 Q HA 0.046 4.384 4.340 -0.004 0.000 0.201 287 Q C 2.502 178.464 176.000 -0.063 0.000 0.955 287 Q CA 1.567 57.316 55.803 -0.090 0.000 0.870 287 Q CB -0.310 28.395 28.738 -0.055 0.000 0.945 287 Q HN 0.382 nan 8.270 nan 0.000 0.461 288 S N -0.974 114.695 115.700 -0.051 0.000 2.414 288 S HA 0.017 4.485 4.470 -0.004 0.000 0.227 288 S C 1.676 176.155 174.600 -0.203 0.000 1.022 288 S CA 0.422 58.584 58.200 -0.062 0.000 0.958 288 S CB -0.222 62.960 63.200 -0.030 0.000 0.797 288 S HN 0.557 nan 8.310 nan 0.000 0.493 289 L N 1.080 122.196 121.223 -0.179 0.000 2.072 289 L HA 0.055 4.393 4.340 -0.004 0.000 0.205 289 L C 2.789 179.612 176.870 -0.079 0.000 1.079 289 L CA 1.389 56.125 54.840 -0.173 0.000 0.752 289 L CB -0.539 41.485 42.059 -0.058 0.000 0.906 289 L HN 0.365 nan 8.230 nan 0.000 0.436 290 R N -0.146 120.308 120.500 -0.077 0.000 2.096 290 R HA -0.194 4.143 4.340 -0.004 0.000 0.235 290 R C 1.858 178.140 176.300 -0.030 0.000 1.127 290 R CA 1.871 57.896 56.100 -0.126 0.000 0.968 290 R CB -0.110 29.962 30.300 -0.380 0.000 0.861 290 R HN 0.458 nan 8.270 nan 0.000 0.440 291 D N -0.350 120.018 120.400 -0.052 0.000 2.097 291 D HA -0.122 4.515 4.640 -0.004 0.000 0.197 291 D C 1.914 178.230 176.300 0.026 0.000 0.984 291 D CA 1.492 55.518 54.000 0.044 0.000 0.826 291 D CB -0.007 40.886 40.800 0.155 0.000 0.973 291 D HN 0.120 nan 8.370 nan 0.000 0.460 292 V N 0.773 120.534 119.914 -0.255 0.000 2.515 292 V HA -0.172 3.946 4.120 -0.004 0.000 0.250 292 V C 2.505 178.415 176.094 -0.306 0.000 1.058 292 V CA 0.803 62.868 62.300 -0.393 0.000 1.064 292 V CB -0.463 30.902 31.823 -0.762 0.000 0.675 292 V HN 0.069 nan 8.190 nan 0.000 0.461 293 L N -0.855 120.303 121.223 -0.108 0.000 1.976 293 L HA -0.082 4.256 4.340 -0.004 0.000 0.209 293 L C 2.402 179.378 176.870 0.176 0.000 1.071 293 L CA 2.052 56.918 54.840 0.042 0.000 0.746 293 L CB -0.980 41.270 42.059 0.319 0.000 0.890 293 L HN 0.238 nan 8.230 nan 0.000 0.432 313 A N 3.428 126.183 122.820 -0.108 0.000 2.600 313 A HA 0.146 4.464 4.320 -0.004 0.000 0.244 313 A C 0.977 178.494 177.584 -0.112 0.000 1.016 313 A CA 0.951 52.928 52.037 -0.101 0.000 0.778 313 A CB -0.560 18.405 19.000 -0.058 0.000 0.920 313 A HN 1.236 nan 8.150 nan 0.000 0.513 314 N N 0.181 118.804 118.700 -0.129 0.000 2.721 314 N HA -0.216 4.522 4.740 -0.004 0.000 0.249 314 N C 0.841 176.260 175.510 -0.152 0.000 1.072 314 N CA 0.890 53.866 53.050 -0.123 0.000 0.710 314 N CB -1.469 36.975 38.487 -0.071 0.000 0.993 314 N HN 0.998 nan 8.380 nan 0.000 0.547 315 V N -2.497 117.279 119.914 -0.230 0.000 2.719 315 V HA -0.011 4.107 4.120 -0.004 0.000 0.252 315 V C 0.978 176.843 176.094 -0.381 0.000 1.065 315 V CA 1.237 63.384 62.300 -0.256 0.000 1.086 315 V CB 0.021 31.669 31.823 -0.292 0.000 0.700 315 V HN 0.186 nan 8.190 nan 0.000 0.467 316 E N 2.926 122.827 120.200 -0.499 0.000 2.081 316 E HA 0.278 4.626 4.350 -0.004 0.000 0.281 316 E C -0.078 176.385 176.600 -0.230 0.000 0.986 316 E CA -0.186 55.771 56.400 -0.739 0.000 0.796 316 E CB 0.808 30.096 29.700 -0.687 0.000 1.085 316 E HN 0.816 nan 8.360 nan 0.000 0.398 317 N N 1.116 119.842 118.700 0.045 0.000 2.381 317 N HA 0.128 4.865 4.740 -0.004 0.000 0.289 317 N C 0.600 176.230 175.510 0.201 0.000 1.288 317 N CA -0.609 52.522 53.050 0.133 0.000 0.960 317 N CB 0.502 39.088 38.487 0.164 0.000 1.116 317 N HN -0.004 nan 8.380 nan 0.000 0.557 318 T N -0.438 114.208 114.554 0.155 0.000 2.962 318 T HA -0.137 4.211 4.350 -0.004 0.000 0.270 318 T C 1.936 176.770 174.700 0.222 0.000 1.088 318 T CA 1.392 63.596 62.100 0.173 0.000 1.127 318 T CB -0.458 68.488 68.868 0.130 0.000 0.883 318 T HN 0.695 nan 8.240 nan 0.000 0.493 319 S N 0.135 115.936 115.700 0.169 0.000 2.522 319 S HA -0.012 4.456 4.470 -0.004 0.000 0.227 319 S C 1.601 176.190 174.600 -0.018 0.000 0.986 319 S CA 0.156 58.385 58.200 0.047 0.000 0.929 319 S CB -0.528 62.636 63.200 -0.061 0.000 0.769 319 S HN 0.504 nan 8.310 nan 0.000 0.529 320 Y N 2.762 123.079 120.300 0.028 0.000 2.114 320 Y HA 0.125 4.672 4.550 -0.004 0.000 0.284 320 Y C -0.303 175.632 175.900 0.058 0.000 1.119 320 Y CA 1.183 59.287 58.100 0.007 0.000 1.108 320 Y CB -1.461 36.983 38.460 -0.027 0.000 0.995 320 Y HN 0.277 nan 8.280 nan 0.000 0.491 321 P HA -0.159 nan 4.420 nan 0.000 0.218 321 P C 1.183 178.594 177.300 0.185 0.000 1.149 321 P CA 2.081 65.322 63.100 0.236 0.000 0.817 321 P CB -0.173 31.686 31.700 0.265 0.000 0.785 322 A N 0.634 123.549 122.820 0.158 0.000 1.865 322 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 322 A C 2.319 179.832 177.584 -0.119 0.000 1.191 322 A CA 2.220 54.175 52.037 -0.136 0.000 0.623 322 A CB -1.230 17.730 19.000 -0.067 0.000 0.826 322 A HN 0.102 nan 8.150 nan 0.000 0.444 323 K N -0.609 119.757 120.400 -0.056 0.000 2.057 323 K HA 0.028 4.346 4.320 -0.004 0.000 0.206 323 K C 1.705 178.295 176.600 -0.017 0.000 1.050 323 K CA 1.392 57.639 56.287 -0.066 0.000 0.935 323 K CB -0.304 32.130 32.500 -0.110 0.000 0.715 323 K HN 0.544 nan 8.250 nan 0.000 0.439 324 I N 0.841 121.434 120.570 0.039 0.000 2.394 324 I HA -0.279 3.889 4.170 -0.004 0.000 0.251 324 I C 2.306 178.464 176.117 0.069 0.000 1.136 324 I CA 1.216 62.560 61.300 0.074 0.000 1.425 324 I CB -0.097 37.980 38.000 0.129 0.000 1.079 324 I HN 0.233 nan 8.210 nan 0.000 0.425 325 Q N 0.464 120.312 119.800 0.080 0.000 2.187 325 Q HA -0.130 4.207 4.340 -0.004 0.000 0.199 325 Q C 1.930 177.977 176.000 0.079 0.000 0.957 325 Q CA 0.958 56.848 55.803 0.145 0.000 0.857 325 Q CB 0.117 28.924 28.738 0.115 0.000 0.929 325 Q HN 0.462 nan 8.270 nan 0.000 0.453 326 K N 0.326 120.723 120.400 -0.006 0.000 2.418 326 K HA 0.097 4.415 4.320 -0.004 0.000 0.195 326 K C 0.451 177.036 176.600 -0.025 0.000 1.035 326 K CA -0.118 56.151 56.287 -0.030 0.000 1.003 326 K CB 0.158 32.615 32.500 -0.071 0.000 0.793 326 K HN 0.163 nan 8.250 nan 0.000 0.494 327 L N 3.184 124.401 121.223 -0.009 0.000 2.810 327 L HA -0.065 4.272 4.340 -0.004 0.000 0.279 327 L C -1.628 175.221 176.870 -0.036 0.000 1.144 327 L CA -0.645 54.178 54.840 -0.028 0.000 0.998 327 L CB 0.472 42.537 42.059 0.011 0.000 1.342 327 L HN 0.036 nan 8.230 nan 0.000 0.473 328 P HA -0.039 nan 4.420 nan 0.000 0.224 328 P C 0.648 177.968 177.300 0.035 0.000 1.157 328 P CA 1.221 64.240 63.100 -0.136 0.000 0.799 328 P CB 0.309 31.795 31.700 -0.356 0.000 0.809 329 H N -4.057 115.072 119.070 0.098 0.000 2.406 329 H HA 0.190 4.744 4.556 -0.004 0.000 0.304 329 H C 1.027 176.543 175.328 0.313 0.000 1.042 329 H CA 0.615 56.752 56.048 0.149 0.000 1.360 329 H CB 0.392 30.243 29.762 0.148 0.000 1.448 329 H HN -0.024 nan 8.280 nan 0.000 0.553 330 F N -0.852 119.179 119.950 0.136 0.000 1.623 330 F HA -0.140 4.385 4.527 -0.002 0.000 0.404 330 F C -0.464 175.363 175.800 0.046 0.000 1.099 330 F CA 0.285 58.333 58.000 0.080 0.000 1.159 330 F CB -0.126 38.925 39.000 0.085 0.000 1.802 330 F HN -0.051 nan 8.300 nan 0.000 0.200 331 D N 2.708 123.131 120.400 0.039 0.000 2.342 331 D HA 0.320 4.958 4.640 -0.004 0.000 0.221 331 D C 0.554 176.850 176.300 -0.005 0.000 1.101 331 D CA 0.407 54.346 54.000 -0.103 0.000 0.837 331 D CB 0.315 41.032 40.800 -0.138 0.000 0.938 331 D HN 0.391 nan 8.370 nan 0.000 0.508 332 L N 0.858 122.117 121.223 0.060 0.000 3.954 332 L HA -0.305 4.033 4.340 -0.004 0.000 0.462 332 L C 1.524 178.418 176.870 0.040 0.000 1.195 332 L CA 0.153 55.023 54.840 0.050 0.000 0.739 332 L CB -1.254 40.816 42.059 0.018 0.000 1.599 332 L HN 0.038 nan 8.230 nan 0.000 0.838 338 L N -0.783 120.475 121.223 0.058 0.000 1.988 338 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 338 L C 1.900 178.782 176.870 0.019 0.000 1.071 338 L CA 1.266 56.116 54.840 0.017 0.000 0.744 338 L CB -0.281 41.782 42.059 0.008 0.000 0.893 338 L HN 0.015 nan 8.230 nan 0.000 0.433 342 D N 0.328 120.744 120.400 0.026 0.000 1.068 342 D HA -0.096 4.541 4.640 -0.004 0.000 0.853 342 D C 1.750 178.072 176.300 0.037 0.000 0.459 342 D CA 0.043 54.064 54.000 0.035 0.000 1.343 342 D CB -0.162 40.660 40.800 0.037 0.000 1.269 342 D HN 0.363 nan 8.370 nan 0.000 0.405 343 Q N 0.067 119.887 119.800 0.033 0.000 2.245 343 Q HA 0.375 4.712 4.340 -0.004 0.000 0.250 343 Q C 1.166 177.188 176.000 0.038 0.000 0.830 343 Q CA 0.888 56.723 55.803 0.054 0.000 0.950 343 Q CB 1.743 30.537 28.738 0.094 0.000 1.124 343 Q HN 0.326 nan 8.270 nan 0.000 0.502 344 G N 2.254 111.072 108.800 0.030 0.000 2.198 344 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.257 344 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.257 344 G C 0.089 174.985 174.900 -0.006 0.000 1.042 344 G CA 0.148 45.257 45.100 0.015 0.000 0.791 344 G HN 0.242 nan 8.290 nan 0.000 0.502 345 I N 0.225 120.790 120.570 -0.009 0.000 2.488 345 I HA 0.675 4.843 4.170 -0.004 0.000 0.299 345 I C 0.618 176.708 176.117 -0.044 0.000 0.984 345 I CA -0.462 60.788 61.300 -0.084 0.000 1.250 345 I CB 1.680 39.575 38.000 -0.175 0.000 1.389 345 I HN 0.372 nan 8.210 nan 0.000 0.488 355 V N 0.400 120.218 119.914 -0.160 0.000 2.295 355 V HA -0.258 3.860 4.120 -0.004 0.000 0.246 355 V C 2.585 178.594 176.094 -0.142 0.000 1.049 355 V CA 2.458 64.668 62.300 -0.149 0.000 1.024 355 V CB -0.801 30.919 31.823 -0.172 0.000 0.648 355 V HN 0.556 nan 8.190 nan 0.000 0.447 356 R N 1.010 121.393 120.500 -0.194 0.000 2.066 356 R HA -0.173 4.165 4.340 -0.004 0.000 0.232 356 R C 2.314 178.258 176.300 -0.593 0.000 1.131 356 R CA 2.024 57.922 56.100 -0.336 0.000 0.955 356 R CB -0.664 29.397 30.300 -0.399 0.000 0.851 356 R HN 0.402 nan 8.270 nan 0.000 0.432 360 F N 0.415 120.318 119.950 -0.079 0.000 2.046 360 F HA -0.204 4.321 4.527 -0.003 0.000 0.297 360 F C 2.372 178.072 175.800 -0.167 0.000 1.123 360 F CA 1.162 59.115 58.000 -0.078 0.000 1.199 360 F CB -0.790 38.179 39.000 -0.052 0.000 0.972 360 F HN -0.062 nan 8.300 nan 0.000 0.474 361 L N -0.190 121.048 121.223 0.025 0.000 2.017 361 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 361 L C 2.517 179.189 176.870 -0.330 0.000 1.073 361 L CA 1.614 56.376 54.840 -0.130 0.000 0.745 361 L CB -1.520 40.465 42.059 -0.125 0.000 0.894 361 L HN 0.155 nan 8.230 nan 0.000 0.432 362 I N -0.563 119.719 120.570 -0.481 0.000 2.315 362 I HA -0.257 3.911 4.170 -0.004 0.000 0.248 362 I C 2.568 178.558 176.117 -0.212 0.000 1.117 362 I CA 1.006 61.964 61.300 -0.570 0.000 1.404 362 I CB -0.223 37.401 38.000 -0.626 0.000 1.071 362 I HN 0.178 nan 8.210 nan 0.000 0.419 363 A N 0.541 123.235 122.820 -0.209 0.000 1.854 363 A HA -0.065 4.253 4.320 -0.004 0.000 0.214 363 A C 2.526 179.200 177.584 -1.516 0.000 1.192 363 A CA 1.474 53.278 52.037 -0.387 0.000 0.611 363 A CB -0.842 18.234 19.000 0.126 0.000 0.832 363 A HN 0.383 nan 8.150 nan 0.000 0.442 364 A N -0.698 121.428 122.820 -1.158 0.000 1.972 364 A HA -0.091 4.227 4.320 -0.004 0.000 0.219 364 A C 2.111 179.418 177.584 -0.462 0.000 1.169 364 A CA 1.816 53.236 52.037 -1.029 0.000 0.635 364 A CB -0.768 17.957 19.000 -0.458 0.000 0.810 364 A HN 1.048 nan 8.150 nan 0.000 0.446 365 Y N -0.614 119.465 120.300 -0.368 0.000 2.365 365 Y HA 0.352 4.900 4.550 -0.003 0.000 0.293 365 Y C 2.239 178.090 175.900 -0.081 0.000 1.119 365 Y CA 0.268 58.285 58.100 -0.139 0.000 1.203 365 Y CB -1.114 37.344 38.460 -0.003 0.000 1.026 365 Y HN 0.209 nan 8.280 nan 0.000 0.549 366 A N 1.139 124.029 122.820 0.115 0.000 1.898 366 A HA -0.067 4.251 4.320 -0.004 0.000 0.216 366 A C 1.889 179.550 177.584 0.127 0.000 1.181 366 A CA 1.686 53.755 52.037 0.054 0.000 0.620 366 A CB -1.353 17.753 19.000 0.177 0.000 0.819 366 A HN 0.431 nan 8.150 nan 0.000 0.442 367 F N 0.228 120.052 119.950 -0.211 0.000 2.171 367 F HA -0.090 4.435 4.527 -0.004 0.000 0.300 367 F C 2.446 177.959 175.800 -0.480 0.000 1.090 367 F CA 0.996 58.546 58.000 -0.751 0.000 1.293 367 F CB -1.266 37.172 39.000 -0.936 0.000 1.013 367 F HN 0.189 nan 8.300 nan 0.000 0.486 368 R N 0.374 120.826 120.500 -0.081 0.000 2.055 368 R HA -0.041 4.297 4.340 -0.004 0.000 0.228 368 R C 2.350 178.649 176.300 -0.002 0.000 1.143 368 R CA 1.089 57.158 56.100 -0.052 0.000 0.945 368 R CB -0.892 29.391 30.300 -0.028 0.000 0.841 368 R HN 0.250 nan 8.270 nan 0.000 0.429 369 L N 0.590 121.816 121.223 0.004 0.000 2.127 369 L HA -0.180 4.158 4.340 -0.004 0.000 0.211 369 L C 2.460 179.480 176.870 0.249 0.000 1.089 369 L CA 0.793 55.693 54.840 0.100 0.000 0.757 369 L CB -0.405 41.662 42.059 0.012 0.000 0.899 369 L HN 0.099 nan 8.230 nan 0.000 0.434 370 V N 0.152 120.143 119.914 0.128 0.000 2.490 370 V HA -0.193 3.924 4.120 -0.004 0.000 0.250 370 V C 2.186 178.515 176.094 0.391 0.000 1.061 370 V CA 1.785 64.210 62.300 0.208 0.000 1.064 370 V CB 0.174 32.071 31.823 0.122 0.000 0.670 370 V HN 0.474 nan 8.190 nan 0.000 0.461 371 V N -4.390 115.664 119.914 0.233 0.000 3.623 371 V HA -0.021 4.097 4.120 -0.004 0.000 0.271 371 V C 2.074 178.271 176.094 0.172 0.000 1.248 371 V CA 0.959 63.406 62.300 0.245 0.000 1.156 371 V CB -1.308 30.599 31.823 0.139 0.000 0.870 371 V HN 0.515 nan 8.190 nan 0.000 0.453 377 I N -0.487 119.981 120.570 -0.169 0.000 2.202 377 I HA -0.281 3.886 4.170 -0.004 0.000 0.242 377 I C 2.405 178.454 176.117 -0.114 0.000 1.091 377 I CA 1.131 62.283 61.300 -0.247 0.000 1.368 377 I CB -0.651 37.180 38.000 -0.282 0.000 1.058 377 I HN 0.351 nan 8.210 nan 0.000 0.410 378 C N 0.304 119.645 119.300 0.069 0.000 2.422 378 C HA -0.149 4.309 4.460 -0.004 0.000 0.279 378 C C 2.840 177.871 174.990 0.069 0.000 1.305 378 C CA 0.753 59.880 59.018 0.182 0.000 1.757 378 C CB -1.116 26.838 27.740 0.356 0.000 1.962 378 C HN 0.526 nan 8.230 nan 0.000 0.499 379 Q N 0.646 120.479 119.800 0.055 0.000 2.020 379 Q HA -0.156 4.182 4.340 -0.004 0.000 0.198 379 Q C 2.502 178.463 176.000 -0.064 0.000 0.974 379 Q CA 1.147 56.962 55.803 0.020 0.000 0.829 379 Q CB -0.238 28.483 28.738 -0.027 0.000 0.894 379 Q HN 0.602 nan 8.270 nan 0.000 0.433 380 K N 0.905 121.240 120.400 -0.109 0.000 2.063 380 K HA -0.170 4.148 4.320 -0.004 0.000 0.208 380 K C 1.578 178.092 176.600 -0.142 0.000 1.048 380 K CA 1.199 57.417 56.287 -0.116 0.000 0.928 380 K CB 0.123 32.543 32.500 -0.133 0.000 0.713 380 K HN -0.031 nan 8.250 nan 0.000 0.442 381 K N -0.671 119.577 120.400 -0.254 0.000 2.393 381 K HA 0.013 4.330 4.320 -0.004 0.000 0.193 381 K C 0.521 176.824 176.600 -0.494 0.000 1.026 381 K CA 0.736 56.771 56.287 -0.421 0.000 1.064 381 K CB 0.459 32.538 32.500 -0.702 0.000 0.833 381 K HN 0.510 nan 8.250 nan 0.000 0.521 382 G N 1.663 110.285 108.800 -0.297 0.000 2.160 382 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.244 382 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.244 382 G C -0.303 174.595 174.900 -0.004 0.000 1.022 382 G CA -0.132 44.902 45.100 -0.109 0.000 0.741 382 G HN 0.394 nan 8.290 nan 0.000 0.508 383 Y N 0.752 121.109 120.300 0.096 0.000 2.584 383 Y HA 0.357 4.905 4.550 -0.004 0.000 0.351 383 Y C 1.762 177.707 175.900 0.074 0.000 1.030 383 Y CA 0.010 58.159 58.100 0.083 0.000 1.332 383 Y CB 1.152 39.673 38.460 0.101 0.000 1.148 383 Y HN 0.171 nan 8.280 nan 0.000 0.528 384 S N 1.465 117.282 115.700 0.195 0.000 2.446 384 S HA -0.043 4.424 4.470 -0.004 0.000 0.225 384 S C 0.591 175.202 174.600 0.018 0.000 1.016 384 S CA 0.599 58.856 58.200 0.094 0.000 0.943 384 S CB 0.077 63.317 63.200 0.067 0.000 0.786 384 S HN 0.719 nan 8.310 nan 0.000 0.508 385 S N -1.000 114.720 115.700 0.033 0.000 2.618 385 S HA 0.868 5.335 4.470 -0.004 0.000 0.277 385 S C -0.375 174.227 174.600 0.003 0.000 1.138 385 S CA -0.150 58.036 58.200 -0.023 0.000 0.844 385 S CB 1.817 64.978 63.200 -0.065 0.000 1.127 385 S HN 0.513 nan 8.310 nan 0.000 0.474 386 G N 0.353 109.156 108.800 0.004 0.000 2.337 386 G HA2 0.368 4.326 3.960 -0.004 0.000 0.298 386 G HA3 0.368 4.326 3.960 -0.004 0.000 0.298 386 G C -2.152 172.845 174.900 0.161 0.000 1.335 386 G CA -0.960 44.131 45.100 -0.015 0.000 0.875 386 G HN 0.929 nan 8.290 nan 0.000 0.579 387 H N -0.468 118.593 119.070 -0.014 0.000 2.469 387 H HA 0.508 5.062 4.556 -0.003 0.000 0.342 387 H C -0.489 174.865 175.328 0.044 0.000 1.115 387 H CA -0.934 55.126 56.048 0.020 0.000 1.204 387 H CB 2.046 31.818 29.762 0.015 0.000 1.492 387 H HN 0.191 nan 8.280 nan 0.000 0.499 388 I N 2.657 123.337 120.570 0.184 0.000 2.328 388 I HA 0.201 4.368 4.170 -0.004 0.000 0.287 388 I C 0.399 176.589 176.117 0.122 0.000 1.012 388 I CA -0.652 60.738 61.300 0.150 0.000 1.195 388 I CB 0.427 38.532 38.000 0.175 0.000 1.350 388 I HN 0.581 nan 8.210 nan 0.000 0.464 389 A N 5.972 128.852 122.820 0.100 0.000 2.310 389 A HA 0.756 5.074 4.320 -0.004 0.000 0.300 389 A C 0.347 177.952 177.584 0.035 0.000 1.269 389 A CA -0.384 51.697 52.037 0.074 0.000 0.909 389 A CB 0.123 19.168 19.000 0.075 0.000 1.144 389 A HN 0.798 nan 8.150 nan 0.000 0.540 396 S N 0.172 115.858 115.700 -0.023 0.000 4.694 396 S HA -0.100 4.368 4.470 -0.004 0.000 0.037 396 S C -1.155 173.453 174.600 0.014 0.000 0.861 396 S CA -0.793 57.403 58.200 -0.006 0.000 0.892 396 S CB -0.996 62.199 63.200 -0.008 0.000 0.348 396 S HN 0.532 nan 8.310 nan 0.000 0.803 397 Y N 2.869 123.111 120.300 -0.096 0.000 2.341 397 Y HA 0.663 5.211 4.550 -0.004 0.000 0.338 397 Y C 0.128 176.008 175.900 -0.034 0.000 0.965 397 Y CA -0.306 57.755 58.100 -0.066 0.000 1.108 397 Y CB 1.916 40.305 38.460 -0.119 0.000 1.180 397 Y HN 0.421 nan 8.280 nan 0.000 0.458 398 S N 4.319 119.623 115.700 -0.660 0.000 2.885 398 S HA 0.144 4.612 4.470 -0.004 0.000 0.334 398 S C 1.288 175.887 174.600 -0.002 0.000 1.224 398 S CA 0.724 58.706 58.200 -0.364 0.000 1.080 398 S CB -0.351 62.579 63.200 -0.450 0.000 0.801 398 S HN 1.595 nan 8.310 nan 0.000 0.510 399 G N 2.482 111.312 108.800 0.051 0.000 2.225 399 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.272 399 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.272 399 G C 0.361 175.291 174.900 0.049 0.000 0.996 399 G CA 0.622 45.802 45.100 0.133 0.000 0.710 399 G HN 0.774 nan 8.290 nan 0.000 0.522 400 F N 1.724 121.365 119.950 -0.516 0.000 2.095 400 F HA -0.106 4.419 4.527 -0.004 0.000 0.298 400 F C 2.672 178.154 175.800 -0.530 0.000 1.104 400 F CA 2.477 59.623 58.000 -1.423 0.000 1.232 400 F CB -0.292 38.063 39.000 -1.075 0.000 0.987 400 F HN 0.213 nan 8.300 nan 0.000 0.475 404 S N 0.748 116.311 115.700 -0.229 0.000 2.382 404 S HA 0.009 4.477 4.470 -0.004 0.000 0.228 404 S C 2.169 176.743 174.600 -0.044 0.000 1.027 404 S CA 1.052 59.119 58.200 -0.222 0.000 0.991 404 S CB -0.468 62.494 63.200 -0.396 0.000 0.823 404 S HN 0.387 nan 8.310 nan 0.000 0.469 405 A N 2.613 125.431 122.820 -0.004 0.000 1.865 405 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 405 A C 2.589 180.230 177.584 0.095 0.000 1.191 405 A CA 2.513 54.599 52.037 0.083 0.000 0.623 405 A CB -1.763 17.286 19.000 0.081 0.000 0.826 405 A HN 0.758 nan 8.150 nan 0.000 0.444 411 I N -0.345 120.089 120.570 -0.227 0.000 2.179 411 I HA -0.292 3.876 4.170 -0.004 0.000 0.242 411 I C 1.673 177.559 176.117 -0.385 0.000 1.088 411 I CA 1.250 62.373 61.300 -0.295 0.000 1.357 411 I CB -0.139 37.652 38.000 -0.348 0.000 1.051 411 I HN 0.162 nan 8.210 nan 0.000 0.409 412 Y N -0.178 119.836 120.300 -0.476 0.000 2.231 412 Y HA 0.076 4.624 4.550 -0.004 0.000 0.294 412 Y C 2.020 177.702 175.900 -0.363 0.000 1.120 412 Y CA 1.038 58.824 58.100 -0.524 0.000 1.141 412 Y CB 0.109 37.911 38.460 -1.097 0.000 1.022 412 Y HN 0.258 nan 8.280 nan 0.000 0.523 413 G N -2.279 106.380 108.800 -0.235 0.000 2.192 413 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.193 413 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.193 413 G C -0.496 174.498 174.900 0.156 0.000 0.999 413 G CA -0.488 44.601 45.100 -0.019 0.000 0.659 413 G HN 0.092 nan 8.290 nan 0.000 0.503 414 W N 1.335 122.690 121.300 0.092 0.000 2.435 414 W HA 0.392 5.050 4.660 -0.004 0.000 0.337 414 W C -2.057 174.487 176.519 0.041 0.000 1.300 414 W CA -0.833 56.544 57.345 0.054 0.000 1.298 414 W CB -0.611 28.873 29.460 0.041 0.000 1.217 414 W HN 0.167 nan 8.180 nan 0.000 0.565 415 P HA 0.282 nan 4.420 nan 0.000 0.270 415 P C -1.065 176.303 177.300 0.114 0.000 1.551 415 P CA -0.471 62.713 63.100 0.140 0.000 1.049 415 P CB 0.921 32.681 31.700 0.101 0.000 1.397 416 Q N 0.539 120.411 119.800 0.119 0.000 2.320 416 Q HA 0.354 4.692 4.340 -0.004 0.000 0.272 416 Q C 0.701 176.743 176.000 0.071 0.000 1.023 416 Q CA -0.383 55.462 55.803 0.071 0.000 0.855 416 Q CB 1.949 30.714 28.738 0.044 0.000 1.367 416 Q HN 0.061 nan 8.270 nan 0.000 0.406 417 S N 0.588 116.314 115.700 0.044 0.000 2.336 417 S HA 0.124 4.592 4.470 -0.004 0.000 0.214 417 S C 0.451 175.075 174.600 0.040 0.000 1.032 417 S CA 1.167 59.391 58.200 0.039 0.000 1.001 417 S CB 0.053 63.268 63.200 0.025 0.000 0.953 417 S HN 0.699 nan 8.310 nan 0.000 0.430 422 K N 2.009 122.312 120.400 -0.162 0.000 2.350 422 K HA 0.139 4.456 4.320 -0.004 0.000 0.279 422 K C -1.785 174.499 176.600 -0.527 0.000 1.027 422 K CA -1.674 54.382 56.287 -0.385 0.000 0.969 422 K CB 0.620 33.005 32.500 -0.190 0.000 0.954 422 K HN -0.096 nan 8.250 nan 0.000 0.474 423 P HA -0.175 nan 4.420 nan 0.000 0.215 423 P C -0.260 176.825 177.300 -0.358 0.000 1.157 423 P CA 1.315 64.033 63.100 -0.636 0.000 0.874 423 P CB 0.209 31.394 31.700 -0.860 0.000 0.790 427 T N 3.743 118.310 114.554 0.022 0.000 2.926 427 T HA 0.640 4.988 4.350 -0.004 0.000 0.289 427 T C -2.850 171.874 174.700 0.040 0.000 1.054 427 T CA -2.516 59.576 62.100 -0.013 0.000 1.015 427 T CB 1.914 70.708 68.868 -0.124 0.000 1.167 427 T HN 0.108 nan 8.240 nan 0.000 0.526 428 P HA 0.466 nan 4.420 nan 0.000 0.276 428 P C -0.488 176.841 177.300 0.047 0.000 1.230 428 P CA -0.372 62.757 63.100 0.047 0.000 0.776 428 P CB 0.344 32.067 31.700 0.038 0.000 0.888 429 A N 4.094 126.941 122.820 0.046 0.000 2.327 429 A HA 0.438 4.756 4.320 -0.004 0.000 0.255 429 A C 0.478 178.091 177.584 0.050 0.000 1.099 429 A CA -0.365 51.701 52.037 0.048 0.000 0.801 429 A CB -0.118 18.899 19.000 0.028 0.000 1.062 429 A HN 0.447 nan 8.150 nan 0.000 0.496 430 I N -0.326 120.280 120.570 0.060 0.000 2.934 430 I HA 0.158 4.325 4.170 -0.004 0.000 0.315 430 I C 0.123 176.267 176.117 0.045 0.000 0.997 430 I CA -0.533 60.804 61.300 0.061 0.000 1.184 430 I CB 0.648 38.697 38.000 0.083 0.000 1.400 430 I HN 0.631 nan 8.210 nan 0.000 0.549 431 D N 2.337 122.761 120.400 0.041 0.000 2.479 431 D HA 0.021 4.659 4.640 -0.004 0.000 0.257 431 D C 1.065 177.381 176.300 0.026 0.000 1.230 431 D CA 0.479 54.497 54.000 0.030 0.000 0.912 431 D CB 0.989 41.807 40.800 0.031 0.000 1.130 431 D HN 0.688 nan 8.370 nan 0.000 0.515 435 A N 1.036 123.870 122.820 0.023 0.000 1.902 435 A HA 0.279 4.597 4.320 -0.004 0.000 0.217 435 A C 2.769 180.339 177.584 -0.022 0.000 1.181 435 A CA 2.408 54.447 52.037 0.003 0.000 0.623 435 A CB -0.949 18.053 19.000 0.004 0.000 0.818 435 A HN 0.931 nan 8.150 nan 0.000 0.443 436 A N 0.156 122.976 122.820 -0.001 0.000 1.948 436 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 436 A C 2.523 180.103 177.584 -0.006 0.000 1.177 436 A CA 2.553 54.590 52.037 0.000 0.000 0.636 436 A CB -0.959 18.053 19.000 0.020 0.000 0.815 436 A HN 1.055 nan 8.150 nan 0.000 0.449 443 I N 2.995 123.476 120.570 -0.148 0.000 2.163 443 I HA -0.035 4.133 4.170 -0.004 0.000 0.240 443 I C 3.069 179.182 176.117 -0.008 0.000 1.081 443 I CA 0.948 62.227 61.300 -0.034 0.000 1.353 443 I CB -2.010 35.996 38.000 0.010 0.000 1.054 443 I HN 0.416 nan 8.210 nan 0.000 0.407 444 A N 0.127 122.937 122.820 -0.016 0.000 1.848 444 A HA -0.323 3.994 4.320 -0.004 0.000 0.217 444 A C 2.585 180.170 177.584 0.002 0.000 1.220 444 A CA 2.926 54.962 52.037 -0.002 0.000 0.645 444 A CB -1.460 17.535 19.000 -0.008 0.000 0.842 444 A HN 0.408 nan 8.150 nan 0.000 0.451 445 S N -0.768 114.937 115.700 0.009 0.000 2.406 445 S HA -0.296 4.172 4.470 -0.004 0.000 0.242 445 S C 2.150 176.769 174.600 0.031 0.000 1.079 445 S CA 2.609 60.828 58.200 0.033 0.000 1.133 445 S CB -0.748 62.505 63.200 0.088 0.000 1.005 445 S HN 1.086 nan 8.310 nan 0.000 0.443 458 A N 0.000 122.788 122.820 -0.053 0.000 2.254 458 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 458 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 458 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486