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 1pvq_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRLAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLSN SALGGIFGAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNX XXXTGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.699 174.700 -0.002 0.000 1.109 19 T CA 0.000 62.100 62.100 0.000 0.000 1.349 19 T CB 0.000 68.869 68.868 0.002 0.000 0.612 20 S N 0.076 115.778 115.700 0.004 0.000 2.628 20 S HA 0.258 4.728 4.470 -0.000 0.000 0.246 20 S C 0.746 175.360 174.600 0.023 0.000 1.062 20 S CA 0.713 58.918 58.200 0.008 0.000 1.028 20 S CB 0.131 63.331 63.200 0.001 0.000 0.985 20 S HN 0.399 nan 8.310 nan 0.000 0.551 21 D N 2.016 122.428 120.400 0.020 0.000 2.110 21 D HA 0.050 4.690 4.640 -0.000 0.000 0.202 21 D C 1.833 178.151 176.300 0.031 0.000 0.975 21 D CA 1.038 55.052 54.000 0.024 0.000 0.839 21 D CB -0.289 40.522 40.800 0.019 0.000 0.996 21 D HN 0.543 nan 8.370 nan 0.000 0.464 22 E N 0.160 120.377 120.200 0.029 0.000 2.097 22 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 22 E C 2.141 178.769 176.600 0.046 0.000 1.000 22 E CA 0.710 57.130 56.400 0.034 0.000 0.804 22 E CB 0.116 29.833 29.700 0.027 0.000 0.740 22 E HN 0.003 nan 8.360 nan 0.000 0.454 23 V N 0.706 120.650 119.914 0.049 0.000 2.515 23 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 23 V C 2.331 178.473 176.094 0.080 0.000 1.058 23 V CA 1.451 63.795 62.300 0.074 0.000 1.064 23 V CB -0.370 31.505 31.823 0.086 0.000 0.675 23 V HN 0.202 nan 8.190 nan 0.000 0.461 24 R N -0.292 120.246 120.500 0.064 0.000 2.236 24 R HA -0.053 4.287 4.340 -0.000 0.000 0.208 24 R C 2.268 178.602 176.300 0.058 0.000 1.036 24 R CA 0.736 56.870 56.100 0.056 0.000 1.001 24 R CB 0.011 30.337 30.300 0.044 0.000 0.896 24 R HN 0.381 nan 8.270 nan 0.000 0.464 25 K N 0.254 120.689 120.400 0.059 0.000 2.166 25 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 25 K C 1.108 177.754 176.600 0.077 0.000 1.052 25 K CA 0.902 57.227 56.287 0.063 0.000 0.969 25 K CB 0.117 32.648 32.500 0.052 0.000 0.761 25 K HN 0.208 nan 8.250 nan 0.000 0.459 26 N N 0.668 119.413 118.700 0.076 0.000 2.171 26 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 26 N C 1.647 177.218 175.510 0.102 0.000 1.021 26 N CA 0.570 53.671 53.050 0.085 0.000 0.854 26 N CB 0.053 38.586 38.487 0.075 0.000 0.994 26 N HN -0.020 nan 8.380 nan 0.000 0.426 27 L N 0.866 122.143 121.223 0.089 0.000 2.017 27 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 27 L C 2.120 179.087 176.870 0.162 0.000 1.073 27 L CA 1.560 56.458 54.840 0.096 0.000 0.745 27 L CB -0.731 41.349 42.059 0.037 0.000 0.894 27 L HN 0.303 nan 8.230 nan 0.000 0.432 28 M N -1.149 118.532 119.600 0.135 0.000 2.374 28 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 28 M C 1.312 177.730 176.300 0.198 0.000 1.067 28 M CA 1.141 56.543 55.300 0.170 0.000 1.103 28 M CB -0.186 32.480 32.600 0.110 0.000 1.402 28 M HN 0.222 nan 8.290 nan 0.000 0.444 29 D N -0.098 120.399 120.400 0.161 0.000 2.234 29 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 29 D C 1.701 178.120 176.300 0.198 0.000 0.962 29 D CA 0.897 54.986 54.000 0.148 0.000 0.855 29 D CB -0.119 40.750 40.800 0.115 0.000 0.951 29 D HN 0.392 nan 8.370 nan 0.000 0.500 30 M N -0.317 119.434 119.600 0.252 0.000 2.062 30 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 30 M C 2.019 178.589 176.300 0.449 0.000 1.076 30 M CA 1.330 56.846 55.300 0.360 0.000 1.122 30 M CB -0.326 32.462 32.600 0.313 0.000 1.312 30 M HN -0.056 nan 8.290 nan 0.000 0.412 31 F N 0.937 121.059 119.950 0.286 0.000 2.184 31 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 31 F C 2.361 178.184 175.800 0.039 0.000 1.076 31 F CA 1.840 59.917 58.000 0.130 0.000 1.295 31 F CB -0.373 38.652 39.000 0.043 0.000 1.026 31 F HN 0.164 nan 8.300 nan 0.000 0.494 32 R N 0.148 120.669 120.500 0.036 0.000 2.070 32 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 32 R C 0.608 176.834 176.300 -0.122 0.000 1.138 32 R CA 1.681 57.737 56.100 -0.073 0.000 0.936 32 R CB -0.406 29.921 30.300 0.044 0.000 0.839 32 R HN 0.206 nan 8.270 nan 0.000 0.429 33 D N 0.414 120.815 120.400 0.003 0.000 3.072 33 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 33 D C 0.830 177.191 176.300 0.102 0.000 1.304 33 D CA -0.012 53.992 54.000 0.006 0.000 0.861 33 D CB 0.323 41.132 40.800 0.014 0.000 1.062 33 D HN 0.151 nan 8.370 nan 0.000 0.481 34 R N 0.388 120.901 120.500 0.021 0.000 2.165 34 R HA -0.196 4.144 4.340 -0.000 0.000 0.254 34 R C 1.656 178.174 176.300 0.363 0.000 1.153 34 R CA 1.369 57.536 56.100 0.113 0.000 0.971 34 R CB 0.097 30.049 30.300 -0.580 0.000 0.878 34 R HN 0.223 nan 8.270 nan 0.000 0.449 35 Q N -0.841 118.994 119.800 0.058 0.000 2.500 35 Q HA -0.036 4.304 4.340 -0.000 0.000 0.213 35 Q C 1.629 177.621 176.000 -0.013 0.000 0.974 35 Q CA 0.994 56.816 55.803 0.033 0.000 0.918 35 Q CB 0.150 28.862 28.738 -0.044 0.000 0.980 35 Q HN 0.373 nan 8.270 nan 0.000 0.505 36 A N -0.056 122.678 122.820 -0.144 0.000 2.119 36 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 36 A C 0.394 177.632 177.584 -0.577 0.000 1.152 36 A CA 0.442 52.216 52.037 -0.439 0.000 0.708 36 A CB 0.001 18.600 19.000 -0.669 0.000 0.805 36 A HN 0.167 nan 8.150 nan 0.000 0.460 37 F N -1.302 118.741 119.950 0.155 0.000 2.575 37 F HA 0.546 5.073 4.527 -0.000 0.000 0.330 37 F C 0.887 176.780 175.800 0.156 0.000 1.056 37 F CA -1.036 57.032 58.000 0.114 0.000 0.964 37 F CB 0.932 39.939 39.000 0.013 0.000 1.258 37 F HN -0.100 nan 8.300 nan 0.000 0.484 38 S N 0.191 116.070 115.700 0.298 0.000 2.572 38 S HA 0.052 4.522 4.470 -0.000 0.000 0.279 38 S C 0.871 175.614 174.600 0.238 0.000 1.341 38 S CA -0.504 57.824 58.200 0.213 0.000 1.043 38 S CB 0.556 63.882 63.200 0.211 0.000 0.887 38 S HN 0.655 nan 8.310 nan 0.000 0.516 39 E N 2.512 122.765 120.200 0.088 0.000 2.333 39 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 39 E C 1.159 177.767 176.600 0.013 0.000 1.007 39 E CA 1.777 58.213 56.400 0.060 0.000 0.845 39 E CB -0.466 29.159 29.700 -0.125 0.000 0.766 39 E HN 0.904 nan 8.360 nan 0.000 0.507 40 H N -0.352 118.806 119.070 0.148 0.000 2.448 40 H HA 0.085 4.641 4.556 0.000 0.000 0.292 40 H C 1.719 177.086 175.328 0.064 0.000 1.035 40 H CA 1.427 57.531 56.048 0.093 0.000 1.349 40 H CB 0.255 30.053 29.762 0.060 0.000 1.425 40 H HN 0.070 nan 8.280 nan 0.000 0.539 41 T N -0.192 114.452 114.554 0.150 0.000 2.708 41 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 41 T C 1.425 176.040 174.700 -0.141 0.000 1.037 41 T CA 1.367 63.448 62.100 -0.032 0.000 1.146 41 T CB -0.370 68.445 68.868 -0.088 0.000 0.865 41 T HN 0.431 nan 8.240 nan 0.000 0.435 42 W N 1.859 123.172 121.300 0.021 0.000 2.335 42 W HA -0.064 4.596 4.660 0.000 0.000 0.311 42 W C 2.571 179.097 176.519 0.012 0.000 1.213 42 W CA 1.222 58.572 57.345 0.008 0.000 1.274 42 W CB -0.230 29.249 29.460 0.030 0.000 1.148 42 W HN 0.178 nan 8.180 nan 0.000 0.498 43 K N -0.546 119.999 120.400 0.242 0.000 2.074 43 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 43 K C 1.868 178.524 176.600 0.094 0.000 1.048 43 K CA 1.791 58.173 56.287 0.159 0.000 0.926 43 K CB -0.329 32.263 32.500 0.154 0.000 0.713 43 K HN 0.025 nan 8.250 nan 0.000 0.444 44 M N 0.748 120.381 119.600 0.056 0.000 2.288 44 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 44 M C 1.925 178.186 176.300 -0.064 0.000 1.072 44 M CA 0.614 55.907 55.300 -0.013 0.000 1.132 44 M CB -0.830 31.757 32.600 -0.022 0.000 1.386 44 M HN 0.237 nan 8.290 nan 0.000 0.432 45 L N 0.500 121.671 121.223 -0.087 0.000 1.989 45 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 45 L C 1.958 178.809 176.870 -0.031 0.000 1.071 45 L CA 1.985 56.749 54.840 -0.126 0.000 0.749 45 L CB -1.057 40.837 42.059 -0.276 0.000 0.890 45 L HN 0.311 nan 8.230 nan 0.000 0.431 46 L N -1.337 119.913 121.223 0.045 0.000 2.217 46 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 46 L C 2.610 179.493 176.870 0.022 0.000 1.107 46 L CA 1.096 55.972 54.840 0.059 0.000 0.783 46 L CB -0.827 41.302 42.059 0.118 0.000 0.919 46 L HN 0.325 nan 8.230 nan 0.000 0.442 47 S N -0.161 115.546 115.700 0.012 0.000 2.371 47 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 47 S C 1.967 176.564 174.600 -0.005 0.000 1.029 47 S CA 0.844 59.050 58.200 0.010 0.000 0.978 47 S CB -0.008 63.197 63.200 0.008 0.000 0.833 47 S HN 0.169 nan 8.310 nan 0.000 0.466 48 V N 1.039 120.901 119.914 -0.086 0.000 2.358 48 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 48 V C 2.573 178.712 176.094 0.076 0.000 1.047 48 V CA 1.724 63.946 62.300 -0.130 0.000 1.035 48 V CB -0.919 30.769 31.823 -0.225 0.000 0.658 48 V HN 0.643 nan 8.190 nan 0.000 0.452 49 C N -0.427 118.901 119.300 0.046 0.000 2.446 49 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 49 C C 2.869 177.837 174.990 -0.037 0.000 1.275 49 C CA 0.712 59.761 59.018 0.052 0.000 1.727 49 C CB -1.102 26.626 27.740 -0.021 0.000 2.010 49 C HN 0.500 nan 8.230 nan 0.000 0.486 50 R N 0.684 121.162 120.500 -0.037 0.000 2.097 50 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 50 R C 2.551 178.879 176.300 0.046 0.000 1.135 50 R CA 1.952 58.028 56.100 -0.042 0.000 0.934 50 R CB -0.882 29.420 30.300 0.003 0.000 0.846 50 R HN 0.511 nan 8.270 nan 0.000 0.431 51 S N 0.296 116.100 115.700 0.174 0.000 2.369 51 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 51 S C 1.567 176.359 174.600 0.321 0.000 1.043 51 S CA 1.678 60.084 58.200 0.343 0.000 1.074 51 S CB -0.470 63.077 63.200 0.579 0.000 0.962 51 S HN 0.585 nan 8.310 nan 0.000 0.433 52 W N 1.805 123.072 121.300 -0.055 0.000 2.329 52 W HA -0.227 4.433 4.660 0.000 0.000 0.324 52 W C 2.445 178.908 176.519 -0.094 0.000 1.222 52 W CA 1.398 58.527 57.345 -0.360 0.000 1.270 52 W CB -0.938 28.371 29.460 -0.252 0.000 1.167 52 W HN 0.458 nan 8.180 nan 0.000 0.467 53 A N 1.271 123.978 122.820 -0.188 0.000 1.958 53 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 53 A C 2.115 179.542 177.584 -0.262 0.000 1.178 53 A CA 3.150 54.927 52.037 -0.434 0.000 0.642 53 A CB -1.458 17.137 19.000 -0.675 0.000 0.816 53 A HN 0.493 nan 8.150 nan 0.000 0.453 54 A N -1.524 121.226 122.820 -0.116 0.000 1.851 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 54 A C 2.024 179.576 177.584 -0.053 0.000 1.195 54 A CA 1.720 53.728 52.037 -0.048 0.000 0.622 54 A CB -1.110 17.927 19.000 0.062 0.000 0.831 54 A HN 0.895 nan 8.150 nan 0.000 0.444 55 W N 0.152 121.340 121.300 -0.187 0.000 2.338 55 W HA -0.244 4.416 4.660 0.000 0.000 0.304 55 W C 2.379 178.706 176.519 -0.320 0.000 1.212 55 W CA 1.887 59.084 57.345 -0.245 0.000 1.264 55 W CB -0.673 28.689 29.460 -0.164 0.000 1.142 55 W HN 0.382 nan 8.180 nan 0.000 0.512 56 C N 0.456 119.569 119.300 -0.312 0.000 2.429 56 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 56 C C 2.772 177.533 174.990 -0.382 0.000 1.262 56 C CA 1.534 60.271 59.018 -0.469 0.000 1.733 56 C CB -1.275 26.151 27.740 -0.524 0.000 2.010 56 C HN 0.349 nan 8.230 nan 0.000 0.483 57 K N 0.071 120.300 120.400 -0.285 0.000 2.057 57 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 57 K C 1.895 178.351 176.600 -0.241 0.000 1.049 57 K CA 1.213 57.372 56.287 -0.212 0.000 0.931 57 K CB -0.322 32.082 32.500 -0.159 0.000 0.714 57 K HN 0.275 nan 8.250 nan 0.000 0.440 58 L N 1.778 122.821 121.223 -0.300 0.000 2.079 58 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 58 L C 1.426 178.084 176.870 -0.354 0.000 1.081 58 L CA 1.677 56.335 54.840 -0.303 0.000 0.752 58 L CB -0.329 41.529 42.059 -0.334 0.000 0.896 58 L HN 0.227 nan 8.230 nan 0.000 0.433 59 N N -0.593 117.800 118.700 -0.513 0.000 2.230 59 N HA 0.011 4.751 4.740 -0.000 0.000 0.202 59 N C -0.189 175.128 175.510 -0.322 0.000 1.119 59 N CA 0.109 52.872 53.050 -0.479 0.000 0.851 59 N CB -0.011 38.000 38.487 -0.794 0.000 0.990 59 N HN 0.386 nan 8.380 nan 0.000 0.497 60 N N 1.434 119.973 118.700 -0.267 0.000 2.708 60 N HA -0.148 4.592 4.740 -0.000 0.000 0.255 60 N C -1.109 174.308 175.510 -0.156 0.000 1.046 60 N CA 0.365 53.312 53.050 -0.173 0.000 0.715 60 N CB -0.183 38.228 38.487 -0.127 0.000 0.895 60 N HN 0.160 nan 8.380 nan 0.000 0.545 61 R N 1.117 121.503 120.500 -0.191 0.000 2.803 61 R HA 0.345 4.685 4.340 -0.000 0.000 0.276 61 R C -0.057 176.198 176.300 -0.076 0.000 0.978 61 R CA -0.801 55.222 56.100 -0.128 0.000 0.939 61 R CB 1.112 31.321 30.300 -0.153 0.000 1.179 61 R HN 0.158 nan 8.270 nan 0.000 0.472 62 K N 2.472 122.866 120.400 -0.010 0.000 2.339 62 K HA 0.067 4.387 4.320 -0.000 0.000 0.286 62 K C 0.997 177.644 176.600 0.078 0.000 1.050 62 K CA -0.268 56.036 56.287 0.028 0.000 0.956 62 K CB 0.425 32.930 32.500 0.007 0.000 0.990 62 K HN 0.705 nan 8.250 nan 0.000 0.475 63 W N 5.551 126.830 121.300 -0.036 0.000 2.770 63 W HA 0.129 4.789 4.660 -0.000 0.000 0.256 63 W C -0.904 175.941 176.519 0.544 0.000 1.291 63 W CA -0.293 57.045 57.345 -0.011 0.000 1.396 63 W CB -0.047 29.270 29.460 -0.238 0.000 1.114 63 W HN 0.413 nan 8.180 nan 0.000 0.637 64 F N 2.319 121.968 119.950 -0.502 0.000 2.639 64 F HA 0.467 4.994 4.527 -0.000 0.000 0.320 64 F C -2.639 172.951 175.800 -0.349 0.000 1.128 64 F CA -2.322 55.351 58.000 -0.544 0.000 1.037 64 F CB 0.581 38.797 39.000 -1.306 0.000 1.288 64 F HN -0.385 nan 8.300 nan 0.000 0.463 65 P HA 0.394 nan 4.420 nan 0.000 0.269 65 P C -1.089 176.199 177.300 -0.020 0.000 1.215 65 P CA -0.198 62.423 63.100 -0.798 0.000 0.780 65 P CB 0.766 32.102 31.700 -0.607 0.000 0.898 66 A N 2.013 125.070 122.820 0.395 0.000 2.354 66 A HA 0.270 4.590 4.320 -0.000 0.000 0.269 66 A C 0.130 177.816 177.584 0.169 0.000 1.109 66 A CA -0.360 51.929 52.037 0.419 0.000 0.800 66 A CB 0.153 19.373 19.000 0.366 0.000 1.045 66 A HN 0.451 nan 8.150 nan 0.000 0.489 67 E N 2.588 122.931 120.200 0.238 0.000 2.197 67 E HA 0.209 4.559 4.350 -0.000 0.000 0.281 67 E C -1.804 174.865 176.600 0.115 0.000 0.995 67 E CA -1.764 54.714 56.400 0.131 0.000 0.808 67 E CB 1.163 30.947 29.700 0.141 0.000 1.093 67 E HN 0.322 nan 8.360 nan 0.000 0.394 68 P HA -0.235 nan 4.420 nan 0.000 0.217 68 P C 1.071 178.408 177.300 0.061 0.000 1.162 68 P CA 1.426 64.531 63.100 0.008 0.000 0.901 68 P CB 0.411 32.107 31.700 -0.005 0.000 0.793 69 E N -0.748 119.505 120.200 0.088 0.000 2.153 69 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 69 E C 1.630 178.348 176.600 0.196 0.000 0.988 69 E CA 1.143 57.613 56.400 0.116 0.000 0.811 69 E CB -0.730 29.033 29.700 0.105 0.000 0.746 69 E HN 0.322 nan 8.360 nan 0.000 0.466 70 D N -0.096 120.470 120.400 0.276 0.000 2.137 70 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 70 D C 2.097 178.683 176.300 0.476 0.000 0.970 70 D CA 0.437 54.728 54.000 0.484 0.000 0.837 70 D CB -0.087 41.066 40.800 0.589 0.000 0.981 70 D HN -0.025 nan 8.370 nan 0.000 0.475 71 V N 0.908 121.007 119.914 0.308 0.000 2.407 71 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 71 V C 2.508 178.621 176.094 0.032 0.000 1.055 71 V CA 1.559 63.871 62.300 0.020 0.000 1.049 71 V CB -0.396 31.319 31.823 -0.181 0.000 0.662 71 V HN 0.130 nan 8.190 nan 0.000 0.455 72 R N 0.080 120.609 120.500 0.048 0.000 2.096 72 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 72 R C 1.932 178.248 176.300 0.025 0.000 1.127 72 R CA 1.998 58.112 56.100 0.025 0.000 0.968 72 R CB -0.276 30.049 30.300 0.042 0.000 0.861 72 R HN 0.483 nan 8.270 nan 0.000 0.440 73 D N -0.591 119.851 120.400 0.071 0.000 2.149 73 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 73 D C 1.477 177.687 176.300 -0.150 0.000 0.972 73 D CA 0.917 54.975 54.000 0.098 0.000 0.835 73 D CB -0.353 40.682 40.800 0.392 0.000 0.966 73 D HN 0.243 nan 8.370 nan 0.000 0.476 74 Y N 1.869 121.781 120.300 -0.647 0.000 2.089 74 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 74 Y C 2.183 177.922 175.900 -0.269 0.000 1.139 74 Y CA 1.322 58.929 58.100 -0.822 0.000 1.123 74 Y CB -0.659 37.513 38.460 -0.480 0.000 0.980 74 Y HN -0.108 nan 8.280 nan 0.000 0.493 75 L N -0.451 120.609 121.223 -0.272 0.000 2.013 75 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 75 L C 2.531 179.264 176.870 -0.228 0.000 1.073 75 L CA 1.732 56.398 54.840 -0.290 0.000 0.753 75 L CB -0.995 40.973 42.059 -0.151 0.000 0.890 75 L HN 0.275 nan 8.230 nan 0.000 0.432 76 L N -1.457 119.695 121.223 -0.118 0.000 2.131 76 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 76 L C 2.633 179.470 176.870 -0.056 0.000 1.092 76 L CA 1.087 55.889 54.840 -0.063 0.000 0.759 76 L CB -0.628 41.436 42.059 0.008 0.000 0.903 76 L HN 0.252 nan 8.230 nan 0.000 0.435 77 Y N 0.386 120.578 120.300 -0.181 0.000 2.314 77 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 77 Y C 2.155 177.940 175.900 -0.192 0.000 1.129 77 Y CA 1.242 59.271 58.100 -0.119 0.000 1.201 77 Y CB -0.090 38.318 38.460 -0.087 0.000 0.999 77 Y HN -0.001 nan 8.280 nan 0.000 0.541 78 L N 0.114 121.010 121.223 -0.544 0.000 2.027 78 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 78 L C 2.735 179.355 176.870 -0.416 0.000 1.074 78 L CA 1.651 56.122 54.840 -0.615 0.000 0.745 78 L CB -0.750 40.928 42.059 -0.635 0.000 0.898 78 L HN 0.279 nan 8.230 nan 0.000 0.433 79 Q N 0.217 119.838 119.800 -0.298 0.000 2.045 79 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 79 Q C 2.239 178.129 176.000 -0.183 0.000 0.991 79 Q CA 2.232 57.917 55.803 -0.198 0.000 0.851 79 Q CB -0.123 28.532 28.738 -0.138 0.000 0.911 79 Q HN 0.544 nan 8.270 nan 0.000 0.418 80 A N 0.704 123.413 122.820 -0.184 0.000 2.019 80 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 80 A C 1.849 179.318 177.584 -0.192 0.000 1.164 80 A CA 1.014 52.965 52.037 -0.143 0.000 0.644 80 A CB -0.359 18.594 19.000 -0.079 0.000 0.805 80 A HN 0.301 nan 8.150 nan 0.000 0.449 81 R N -1.120 119.186 120.500 -0.324 0.000 2.323 81 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 81 R C 1.156 177.339 176.300 -0.195 0.000 0.988 81 R CA 0.523 56.441 56.100 -0.304 0.000 1.041 81 R CB -0.288 29.738 30.300 -0.458 0.000 0.926 81 R HN 0.693 nan 8.270 nan 0.000 0.476 82 G N 1.431 110.128 108.800 -0.171 0.000 2.176 82 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 82 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 82 G C 0.084 174.910 174.900 -0.123 0.000 1.024 82 G CA -0.084 44.942 45.100 -0.123 0.000 0.755 82 G HN 0.164 nan 8.290 nan 0.000 0.507 83 L N -0.209 120.920 121.223 -0.158 0.000 2.454 83 L HA 0.703 5.043 4.340 -0.000 0.000 0.256 83 L C 1.266 178.069 176.870 -0.111 0.000 1.136 83 L CA -0.498 54.258 54.840 -0.139 0.000 0.804 83 L CB 0.816 42.764 42.059 -0.186 0.000 1.181 83 L HN 0.317 nan 8.230 nan 0.000 0.469 84 A N 0.731 123.502 122.820 -0.082 0.000 2.388 84 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 84 A C 1.155 178.702 177.584 -0.061 0.000 1.095 84 A CA -0.517 51.484 52.037 -0.060 0.000 0.791 84 A CB 0.745 19.722 19.000 -0.038 0.000 1.029 84 A HN 0.589 nan 8.150 nan 0.000 0.489 85 V N 2.483 122.366 119.914 -0.052 0.000 2.428 85 V HA -0.279 3.841 4.120 -0.000 0.000 0.255 85 V C 2.353 178.426 176.094 -0.034 0.000 1.080 85 V CA 2.420 64.692 62.300 -0.048 0.000 1.083 85 V CB -0.650 31.151 31.823 -0.036 0.000 0.665 85 V HN 0.884 nan 8.190 nan 0.000 0.461 86 K N -0.643 119.745 120.400 -0.020 0.000 2.155 86 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 86 K C 2.192 178.798 176.600 0.010 0.000 1.052 86 K CA 1.440 57.724 56.287 -0.004 0.000 0.948 86 K CB -0.600 31.902 32.500 0.004 0.000 0.728 86 K HN 0.509 nan 8.250 nan 0.000 0.448 87 T N 2.321 116.876 114.554 0.003 0.000 2.643 87 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 87 T C 2.111 176.853 174.700 0.070 0.000 1.045 87 T CA 1.189 63.313 62.100 0.041 0.000 1.155 87 T CB -0.245 68.606 68.868 -0.028 0.000 0.863 87 T HN 0.101 nan 8.240 nan 0.000 0.420 88 I N 1.187 121.721 120.570 -0.061 0.000 2.208 88 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 88 I C 2.756 178.868 176.117 -0.009 0.000 1.097 88 I CA 1.501 62.736 61.300 -0.108 0.000 1.363 88 I CB -0.475 37.434 38.000 -0.150 0.000 1.051 88 I HN 0.321 nan 8.210 nan 0.000 0.413 89 Q N -0.068 119.730 119.800 -0.004 0.000 2.226 89 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 89 Q C 2.143 178.160 176.000 0.028 0.000 0.975 89 Q CA 1.428 57.233 55.803 0.003 0.000 0.866 89 Q CB -0.170 28.564 28.738 -0.008 0.000 0.915 89 Q HN 0.463 nan 8.270 nan 0.000 0.440 90 Q N 0.051 119.890 119.800 0.065 0.000 2.083 90 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 90 Q C 1.684 177.701 176.000 0.029 0.000 0.969 90 Q CA 1.440 57.269 55.803 0.042 0.000 0.838 90 Q CB 0.002 28.768 28.738 0.046 0.000 0.900 90 Q HN 0.519 nan 8.270 nan 0.000 0.436 91 H N -0.151 118.917 119.070 -0.002 0.000 2.352 91 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 91 H C 2.096 177.426 175.328 0.004 0.000 1.097 91 H CA 1.525 57.600 56.048 0.046 0.000 1.311 91 H CB -0.031 29.788 29.762 0.096 0.000 1.377 91 H HN 0.307 nan 8.280 nan 0.000 0.504 92 L N 0.411 121.685 121.223 0.085 0.000 2.083 92 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 92 L C 2.650 179.499 176.870 -0.035 0.000 1.083 92 L CA 1.244 56.079 54.840 -0.008 0.000 0.752 92 L CB -0.492 41.552 42.059 -0.025 0.000 0.899 92 L HN 0.266 nan 8.230 nan 0.000 0.433 93 G N -1.407 107.378 108.800 -0.025 0.000 2.408 93 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 93 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 93 G C 1.396 176.261 174.900 -0.058 0.000 1.150 93 G CA 0.093 45.169 45.100 -0.039 0.000 0.776 93 G HN 0.302 nan 8.290 nan 0.000 0.542 94 Q N 0.195 119.952 119.800 -0.071 0.000 2.046 94 Q HA 0.067 4.407 4.340 -0.000 0.000 0.200 94 Q C 2.805 178.770 176.000 -0.058 0.000 0.975 94 Q CA 0.677 56.422 55.803 -0.097 0.000 0.836 94 Q CB -0.545 28.123 28.738 -0.118 0.000 0.896 94 Q HN 0.479 nan 8.270 nan 0.000 0.428 95 L N 1.032 122.229 121.223 -0.044 0.000 2.042 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 95 L C 2.038 178.973 176.870 0.108 0.000 1.076 95 L CA 1.016 55.857 54.840 0.002 0.000 0.749 95 L CB -0.543 41.404 42.059 -0.186 0.000 0.893 95 L HN 0.227 nan 8.230 nan 0.000 0.432 96 N N -0.272 118.427 118.700 -0.002 0.000 2.188 96 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 96 N C 1.811 177.345 175.510 0.040 0.000 1.018 96 N CA 1.265 54.318 53.050 0.005 0.000 0.858 96 N CB -0.160 38.307 38.487 -0.034 0.000 0.989 96 N HN 0.340 nan 8.380 nan 0.000 0.426 97 M N 0.048 119.639 119.600 -0.015 0.000 2.077 97 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 97 M C 1.920 178.187 176.300 -0.055 0.000 1.070 97 M CA 1.108 56.368 55.300 -0.067 0.000 1.125 97 M CB -0.129 32.371 32.600 -0.167 0.000 1.339 97 M HN 0.054 nan 8.290 nan 0.000 0.409 98 L N 0.602 121.797 121.223 -0.046 0.000 1.991 98 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 98 L C 2.031 178.883 176.870 -0.029 0.000 1.079 98 L CA 2.356 57.144 54.840 -0.086 0.000 0.778 98 L CB -1.277 40.730 42.059 -0.086 0.000 0.893 98 L HN 0.391 nan 8.230 nan 0.000 0.437 99 H N -0.952 118.172 119.070 0.090 0.000 2.253 99 H HA -0.141 4.415 4.556 0.000 0.000 0.296 99 H C 2.416 177.784 175.328 0.067 0.000 1.074 99 H CA 2.138 58.267 56.048 0.135 0.000 1.263 99 H CB -0.334 29.477 29.762 0.081 0.000 1.363 99 H HN 0.251 nan 8.280 nan 0.000 0.489 100 R N 0.784 121.373 120.500 0.149 0.000 2.136 100 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 100 R C 2.088 178.424 176.300 0.061 0.000 1.131 100 R CA 1.798 57.945 56.100 0.079 0.000 0.937 100 R CB -0.020 30.308 30.300 0.045 0.000 0.863 100 R HN 0.268 nan 8.270 nan 0.000 0.435 101 R N -0.219 120.302 120.500 0.035 0.000 2.293 101 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 101 R C 1.948 178.277 176.300 0.048 0.000 1.091 101 R CA 0.844 56.962 56.100 0.030 0.000 1.004 101 R CB -0.067 30.217 30.300 -0.026 0.000 0.865 101 R HN 0.214 nan 8.270 nan 0.000 0.469 102 S N -0.913 114.824 115.700 0.062 0.000 2.501 102 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 102 S C 1.213 175.862 174.600 0.080 0.000 0.997 102 S CA 0.765 59.017 58.200 0.086 0.000 0.919 102 S CB 0.678 63.972 63.200 0.156 0.000 0.778 102 S HN 0.644 nan 8.310 nan 0.000 0.523 103 G N 0.828 109.671 108.800 0.071 0.000 2.144 103 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 103 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 103 G C -0.070 174.860 174.900 0.050 0.000 0.988 103 G CA -0.040 45.093 45.100 0.055 0.000 0.659 103 G HN 0.400 nan 8.290 nan 0.000 0.522 104 L N -0.008 121.257 121.223 0.069 0.000 2.335 104 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 104 L C -1.880 175.035 176.870 0.076 0.000 1.016 104 L CA -2.588 52.291 54.840 0.064 0.000 0.805 104 L CB 1.150 43.253 42.059 0.073 0.000 1.311 104 L HN -0.173 nan 8.230 nan 0.000 0.456 105 P HA 0.203 nan 4.420 nan 0.000 0.275 105 P C -1.085 176.219 177.300 0.006 0.000 1.228 105 P CA -0.232 62.878 63.100 0.016 0.000 0.786 105 P CB 0.489 32.181 31.700 -0.014 0.000 0.927 106 R N 4.030 124.517 120.500 -0.022 0.000 2.308 106 R HA 0.183 4.523 4.340 -0.000 0.000 0.305 106 R C -1.497 174.716 176.300 -0.146 0.000 1.053 106 R CA -1.488 54.571 56.100 -0.068 0.000 0.957 106 R CB 0.208 30.489 30.300 -0.031 0.000 1.022 106 R HN 0.365 nan 8.270 nan 0.000 0.461 107 P HA -0.206 nan 4.420 nan 0.000 0.217 107 P C 0.971 178.192 177.300 -0.131 0.000 1.151 107 P CA 1.469 64.429 63.100 -0.233 0.000 0.849 107 P CB 0.247 31.762 31.700 -0.307 0.000 0.787 108 S N -1.092 114.544 115.700 -0.107 0.000 2.500 108 S HA -0.128 4.342 4.470 -0.000 0.000 0.239 108 S C 1.158 175.726 174.600 -0.053 0.000 0.989 108 S CA 0.899 59.057 58.200 -0.069 0.000 0.951 108 S CB -0.950 62.217 63.200 -0.055 0.000 0.759 108 S HN 0.190 nan 8.310 nan 0.000 0.523 109 D N 1.403 121.769 120.400 -0.057 0.000 2.363 109 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 109 D C 0.472 176.750 176.300 -0.036 0.000 1.020 109 D CA 0.218 54.194 54.000 -0.040 0.000 0.892 109 D CB 0.095 40.873 40.800 -0.036 0.000 0.900 109 D HN 0.441 nan 8.370 nan 0.000 0.531 110 S N -0.418 115.256 115.700 -0.042 0.000 2.473 110 S HA 0.291 4.761 4.470 -0.000 0.000 0.307 110 S C 0.934 175.519 174.600 -0.026 0.000 1.094 110 S CA -0.862 57.319 58.200 -0.032 0.000 1.070 110 S CB 1.970 65.150 63.200 -0.034 0.000 1.019 110 S HN -0.191 nan 8.310 nan 0.000 0.480 111 N N 2.148 120.838 118.700 -0.017 0.000 2.258 111 N HA -0.148 4.592 4.740 -0.000 0.000 0.187 111 N C 1.865 177.368 175.510 -0.012 0.000 1.012 111 N CA 1.548 54.590 53.050 -0.014 0.000 0.870 111 N CB -0.680 37.801 38.487 -0.009 0.000 0.977 111 N HN 0.867 nan 8.380 nan 0.000 0.434 112 A N 0.405 123.220 122.820 -0.009 0.000 1.902 112 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 112 A C 2.487 180.065 177.584 -0.011 0.000 1.181 112 A CA 1.334 53.370 52.037 -0.002 0.000 0.623 112 A CB -0.486 18.519 19.000 0.009 0.000 0.818 112 A HN 0.123 nan 8.150 nan 0.000 0.443 113 V N -0.175 119.725 119.914 -0.023 0.000 2.379 113 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 113 V C 2.716 178.788 176.094 -0.037 0.000 1.035 113 V CA 1.902 64.180 62.300 -0.037 0.000 1.035 113 V CB -0.860 30.927 31.823 -0.059 0.000 0.673 113 V HN 0.557 nan 8.190 nan 0.000 0.457 114 S N 1.189 116.869 115.700 -0.034 0.000 2.359 114 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 114 S C 1.939 176.524 174.600 -0.025 0.000 1.039 114 S CA 1.881 60.063 58.200 -0.029 0.000 1.042 114 S CB -0.538 62.647 63.200 -0.025 0.000 0.915 114 S HN 0.481 nan 8.310 nan 0.000 0.439 115 L N 0.704 121.915 121.223 -0.020 0.000 2.156 115 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 115 L C 2.503 179.361 176.870 -0.019 0.000 1.095 115 L CA 0.564 55.393 54.840 -0.017 0.000 0.770 115 L CB -0.570 41.483 42.059 -0.011 0.000 0.914 115 L HN 0.201 nan 8.230 nan 0.000 0.439 116 V N -0.312 119.589 119.914 -0.021 0.000 2.515 116 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 116 V C 2.470 178.544 176.094 -0.034 0.000 1.058 116 V CA 1.468 63.754 62.300 -0.023 0.000 1.064 116 V CB 0.147 31.957 31.823 -0.022 0.000 0.675 116 V HN 0.355 nan 8.190 nan 0.000 0.461 117 M N 0.176 119.754 119.600 -0.037 0.000 2.067 117 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 117 M C 2.176 178.455 176.300 -0.035 0.000 1.069 117 M CA 1.895 57.170 55.300 -0.041 0.000 1.117 117 M CB -0.803 31.773 32.600 -0.040 0.000 1.334 117 M HN 0.201 nan 8.290 nan 0.000 0.407 118 R N -1.022 119.461 120.500 -0.028 0.000 2.083 118 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 118 R C 2.471 178.757 176.300 -0.024 0.000 1.137 118 R CA 1.866 57.951 56.100 -0.024 0.000 0.951 118 R CB -0.647 29.641 30.300 -0.020 0.000 0.851 118 R HN 0.427 nan 8.270 nan 0.000 0.434 119 R N 1.131 121.617 120.500 -0.024 0.000 2.091 119 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 119 R C 2.207 178.490 176.300 -0.028 0.000 1.136 119 R CA 1.514 57.600 56.100 -0.022 0.000 0.959 119 R CB -0.251 30.038 30.300 -0.018 0.000 0.856 119 R HN 0.220 nan 8.270 nan 0.000 0.437 120 I N 0.357 120.906 120.570 -0.036 0.000 2.179 120 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 120 I C 2.889 178.981 176.117 -0.042 0.000 1.088 120 I CA 1.291 62.564 61.300 -0.045 0.000 1.357 120 I CB -0.487 37.476 38.000 -0.061 0.000 1.051 120 I HN 0.275 nan 8.210 nan 0.000 0.409 121 R N 1.702 122.179 120.500 -0.038 0.000 2.088 121 R HA -0.224 4.116 4.340 -0.000 0.000 0.232 121 R C 2.353 178.637 176.300 -0.028 0.000 1.136 121 R CA 1.819 57.899 56.100 -0.033 0.000 0.926 121 R CB -0.275 30.008 30.300 -0.029 0.000 0.837 121 R HN 0.205 nan 8.270 nan 0.000 0.429 122 K N 0.303 120.688 120.400 -0.025 0.000 2.059 122 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 122 K C 2.040 178.627 176.600 -0.021 0.000 1.050 122 K CA 2.290 58.565 56.287 -0.021 0.000 0.927 122 K CB -0.115 32.374 32.500 -0.018 0.000 0.714 122 K HN 0.446 nan 8.250 nan 0.000 0.447 123 E N -0.101 120.085 120.200 -0.023 0.000 2.152 123 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 123 E C 1.734 178.319 176.600 -0.025 0.000 0.983 123 E CA 0.706 57.093 56.400 -0.023 0.000 0.818 123 E CB 0.011 29.697 29.700 -0.024 0.000 0.758 123 E HN 0.264 nan 8.360 nan 0.000 0.467 124 N N 0.297 118.979 118.700 -0.029 0.000 2.207 124 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 124 N C 2.025 177.520 175.510 -0.025 0.000 1.020 124 N CA 1.182 54.214 53.050 -0.031 0.000 0.858 124 N CB -0.132 38.332 38.487 -0.039 0.000 0.991 124 N HN 0.146 nan 8.380 nan 0.000 0.427 125 V N -0.941 118.960 119.914 -0.022 0.000 2.548 125 V HA -0.010 4.110 4.120 -0.000 0.000 0.249 125 V C 0.627 176.711 176.094 -0.016 0.000 1.055 125 V CA 1.605 63.894 62.300 -0.018 0.000 1.065 125 V CB -0.466 31.347 31.823 -0.017 0.000 0.681 125 V HN -0.052 nan 8.190 nan 0.000 0.462 126 D N 1.019 121.409 120.400 -0.016 0.000 2.346 126 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 126 D C 1.154 177.446 176.300 -0.014 0.000 1.173 126 D CA 1.060 55.051 54.000 -0.014 0.000 0.878 126 D CB 0.523 41.315 40.800 -0.014 0.000 0.919 126 D HN 0.678 nan 8.370 nan 0.000 0.513 127 A N -1.346 121.465 122.820 -0.015 0.000 2.653 127 A HA 0.618 4.938 4.320 -0.000 0.000 0.248 127 A C 1.344 178.920 177.584 -0.014 0.000 1.211 127 A CA 0.494 52.522 52.037 -0.015 0.000 0.991 127 A CB 0.724 19.713 19.000 -0.018 0.000 1.252 127 A HN 0.239 nan 8.150 nan 0.000 0.593 128 G N -0.034 108.758 108.800 -0.013 0.000 1.819 128 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 128 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 128 G C 0.063 174.957 174.900 -0.010 0.000 1.982 128 G CA 0.231 45.325 45.100 -0.011 0.000 1.468 128 G HN 0.933 nan 8.290 nan 0.000 0.474 129 E N 1.099 121.292 120.200 -0.012 0.000 1.178 129 E HA -0.128 4.222 4.350 -0.000 0.000 0.367 129 E C -0.352 176.245 176.600 -0.005 0.000 0.601 129 E CA 0.946 57.340 56.400 -0.010 0.000 1.383 129 E CB 0.104 29.793 29.700 -0.018 0.000 0.322 129 E HN 0.452 nan 8.360 nan 0.000 0.379 130 R N 1.883 122.385 120.500 0.003 0.000 2.604 130 R HA 0.470 4.810 4.340 -0.000 0.000 0.281 130 R C -0.861 175.453 176.300 0.024 0.000 1.020 130 R CA -0.208 55.897 56.100 0.009 0.000 0.899 130 R CB 1.819 32.124 30.300 0.010 0.000 1.205 130 R HN 0.534 nan 8.270 nan 0.000 0.450 131 A N 3.125 125.961 122.820 0.027 0.000 2.511 131 A HA 0.230 4.550 4.320 -0.000 0.000 0.242 131 A C 0.194 177.826 177.584 0.081 0.000 1.069 131 A CA 0.172 52.239 52.037 0.050 0.000 0.763 131 A CB 0.257 19.283 19.000 0.043 0.000 1.001 131 A HN 0.566 nan 8.150 nan 0.000 0.498 132 K N 0.422 120.907 120.400 0.143 0.000 2.155 132 K HA 0.456 4.776 4.320 -0.000 0.000 0.237 132 K C -0.016 176.672 176.600 0.146 0.000 1.040 132 K CA -0.332 56.076 56.287 0.201 0.000 0.912 132 K CB 0.492 33.252 32.500 0.433 0.000 1.137 132 K HN 0.886 nan 8.250 nan 0.000 0.498 133 Q N -0.692 119.048 119.800 -0.101 0.000 2.340 133 Q HA 0.547 4.887 4.340 -0.000 0.000 0.276 133 Q C -1.504 173.932 176.000 -0.939 0.000 1.048 133 Q CA -1.065 54.573 55.803 -0.275 0.000 0.832 133 Q CB 1.712 30.461 28.738 0.019 0.000 1.373 133 Q HN 0.601 nan 8.270 nan 0.000 0.409 134 A N 2.188 124.378 122.820 -1.050 0.000 2.520 134 A HA 0.236 4.556 4.320 -0.000 0.000 0.235 134 A C -0.018 177.283 177.584 -0.472 0.000 1.065 134 A CA -0.429 50.972 52.037 -1.059 0.000 0.764 134 A CB 0.096 18.881 19.000 -0.359 0.000 1.002 134 A HN 0.724 nan 8.150 nan 0.000 0.502 135 L N 1.999 123.079 121.223 -0.238 0.000 2.559 135 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 135 L C 0.894 177.867 176.870 0.172 0.000 1.205 135 L CA 0.814 55.657 54.840 0.006 0.000 0.907 135 L CB -0.474 41.613 42.059 0.046 0.000 1.153 135 L HN 0.879 nan 8.230 nan 0.000 0.490 136 A N 5.266 128.175 122.820 0.148 0.000 2.425 136 A HA 0.302 4.622 4.320 -0.000 0.000 0.242 136 A C -0.569 177.187 177.584 0.287 0.000 1.077 136 A CA -0.128 51.995 52.037 0.142 0.000 0.781 136 A CB -0.151 18.885 19.000 0.060 0.000 1.020 136 A HN 0.710 nan 8.150 nan 0.000 0.494 137 F N 1.878 121.767 119.950 -0.102 0.000 2.532 137 F HA 0.348 4.875 4.527 0.000 0.000 0.365 137 F C 0.127 175.871 175.800 -0.093 0.000 1.112 137 F CA -0.448 57.351 58.000 -0.334 0.000 1.082 137 F CB 0.854 39.551 39.000 -0.505 0.000 1.319 137 F HN 0.729 nan 8.300 nan 0.000 0.457 138 E N 3.354 123.359 120.200 -0.324 0.000 2.254 138 E HA 0.301 4.651 4.350 -0.000 0.000 0.258 138 E C 0.652 176.907 176.600 -0.575 0.000 1.033 138 E CA -0.946 55.340 56.400 -0.190 0.000 0.893 138 E CB 1.261 30.943 29.700 -0.029 0.000 1.204 138 E HN 0.579 nan 8.360 nan 0.000 0.425 139 R N 0.465 120.694 120.500 -0.452 0.000 2.174 139 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 139 R C 1.782 177.897 176.300 -0.309 0.000 1.165 139 R CA 2.614 58.434 56.100 -0.465 0.000 0.984 139 R CB -0.708 29.525 30.300 -0.111 0.000 0.873 139 R HN 0.594 nan 8.270 nan 0.000 0.456 140 T N 0.774 115.192 114.554 -0.227 0.000 2.708 140 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 140 T C 1.065 175.643 174.700 -0.203 0.000 1.037 140 T CA 1.540 63.546 62.100 -0.156 0.000 1.146 140 T CB -0.332 68.494 68.868 -0.070 0.000 0.865 140 T HN 0.393 nan 8.240 nan 0.000 0.435 141 D N 0.601 120.812 120.400 -0.315 0.000 2.144 141 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 141 D C 1.805 177.808 176.300 -0.495 0.000 0.984 141 D CA 0.790 54.561 54.000 -0.382 0.000 0.834 141 D CB -0.326 40.067 40.800 -0.678 0.000 0.955 141 D HN 0.292 nan 8.370 nan 0.000 0.465 142 F N 2.422 121.837 119.950 -0.891 0.000 2.113 142 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 142 F C 1.715 177.353 175.800 -0.270 0.000 1.103 142 F CA 1.127 58.787 58.000 -0.567 0.000 1.248 142 F CB -0.373 38.217 39.000 -0.682 0.000 0.999 142 F HN -0.241 nan 8.300 nan 0.000 0.475 143 D N 0.053 120.211 120.400 -0.404 0.000 2.123 143 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 143 D C 2.263 178.404 176.300 -0.266 0.000 0.992 143 D CA 1.555 55.324 54.000 -0.386 0.000 0.833 143 D CB -0.393 40.267 40.800 -0.233 0.000 0.954 143 D HN 0.494 nan 8.370 nan 0.000 0.455 144 Q N -0.109 119.588 119.800 -0.173 0.000 2.083 144 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 144 Q C 2.378 178.337 176.000 -0.069 0.000 0.969 144 Q CA 0.591 56.336 55.803 -0.096 0.000 0.838 144 Q CB 0.083 28.795 28.738 -0.044 0.000 0.900 144 Q HN 0.141 nan 8.270 nan 0.000 0.436 145 V N 1.403 121.295 119.914 -0.037 0.000 2.307 145 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 145 V C 2.456 178.533 176.094 -0.029 0.000 1.045 145 V CA 2.196 64.521 62.300 0.042 0.000 1.024 145 V CB -0.497 31.433 31.823 0.179 0.000 0.651 145 V HN 0.335 nan 8.190 nan 0.000 0.449 146 R N 0.976 121.379 120.500 -0.162 0.000 2.081 146 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 146 R C 2.510 178.721 176.300 -0.149 0.000 1.131 146 R CA 2.111 58.079 56.100 -0.220 0.000 0.960 146 R CB -0.705 29.261 30.300 -0.556 0.000 0.856 146 R HN 0.570 nan 8.270 nan 0.000 0.436 147 S N 0.294 115.900 115.700 -0.157 0.000 2.387 147 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 147 S C 1.930 176.491 174.600 -0.064 0.000 1.035 147 S CA 1.517 59.654 58.200 -0.105 0.000 1.014 147 S CB -0.346 62.795 63.200 -0.098 0.000 0.836 147 S HN 0.451 nan 8.310 nan 0.000 0.466 148 L N -0.462 120.731 121.223 -0.050 0.000 2.168 148 L HA 0.217 4.557 4.340 -0.000 0.000 0.203 148 L C 2.792 179.657 176.870 -0.008 0.000 1.078 148 L CA 0.996 55.821 54.840 -0.025 0.000 0.780 148 L CB -0.280 41.769 42.059 -0.017 0.000 0.939 148 L HN 0.334 nan 8.230 nan 0.000 0.451 149 M N -1.094 118.506 119.600 0.000 0.000 2.394 149 M HA -0.094 4.386 4.480 -0.000 0.000 0.266 149 M C 1.915 178.226 176.300 0.018 0.000 1.098 149 M CA 0.856 56.168 55.300 0.020 0.000 1.149 149 M CB -0.205 32.421 32.600 0.042 0.000 1.369 149 M HN 0.099 nan 8.290 nan 0.000 0.450 150 E N 1.281 121.481 120.200 -0.001 0.000 2.217 150 E HA -0.298 4.052 4.350 -0.000 0.000 0.219 150 E C 1.245 177.852 176.600 0.012 0.000 1.070 150 E CA 1.860 58.260 56.400 -0.001 0.000 0.889 150 E CB -0.080 29.603 29.700 -0.028 0.000 0.768 150 E HN 0.504 nan 8.360 nan 0.000 0.465 151 N N 0.126 118.830 118.700 0.006 0.000 2.550 151 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 151 N C 0.283 175.804 175.510 0.019 0.000 1.110 151 N CA 0.260 53.316 53.050 0.010 0.000 0.912 151 N CB 0.172 38.660 38.487 0.002 0.000 0.968 151 N HN -0.046 nan 8.380 nan 0.000 0.448 152 S N 0.661 116.378 115.700 0.028 0.000 2.545 152 S HA 0.102 4.572 4.470 -0.000 0.000 0.275 152 S C 0.394 175.022 174.600 0.046 0.000 1.299 152 S CA -0.472 57.749 58.200 0.036 0.000 1.048 152 S CB 0.927 64.152 63.200 0.042 0.000 0.938 152 S HN 0.025 nan 8.310 nan 0.000 0.496 153 D N 2.833 123.259 120.400 0.043 0.000 2.369 153 D HA 0.148 4.788 4.640 -0.000 0.000 0.211 153 D C 0.433 176.766 176.300 0.057 0.000 1.077 153 D CA 0.091 54.119 54.000 0.046 0.000 0.842 153 D CB 0.248 41.068 40.800 0.033 0.000 0.947 153 D HN 0.467 nan 8.370 nan 0.000 0.509 154 R N 0.143 120.679 120.500 0.060 0.000 2.643 154 R HA 0.069 4.409 4.340 -0.000 0.000 0.270 154 R C 1.222 177.583 176.300 0.102 0.000 1.061 154 R CA -0.252 55.890 56.100 0.070 0.000 1.107 154 R CB 1.133 31.470 30.300 0.062 0.000 0.999 154 R HN 0.064 nan 8.270 nan 0.000 0.460 155 C N 1.828 121.200 119.300 0.119 0.000 2.466 155 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 155 C C 2.577 177.706 174.990 0.231 0.000 1.288 155 C CA 0.829 59.961 59.018 0.190 0.000 1.722 155 C CB -0.603 27.241 27.740 0.173 0.000 2.017 155 C HN 0.805 nan 8.230 nan 0.000 0.488 156 Q N 0.114 120.003 119.800 0.148 0.000 2.096 156 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 156 Q C 1.624 177.664 176.000 0.066 0.000 0.982 156 Q CA 2.148 58.008 55.803 0.095 0.000 0.850 156 Q CB -0.088 28.686 28.738 0.061 0.000 0.901 156 Q HN 0.683 nan 8.270 nan 0.000 0.422 157 D N 0.028 120.477 120.400 0.081 0.000 2.123 157 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 157 D C 1.859 178.217 176.300 0.096 0.000 0.976 157 D CA 0.810 54.853 54.000 0.073 0.000 0.831 157 D CB -0.261 40.580 40.800 0.068 0.000 0.974 157 D HN 0.264 nan 8.370 nan 0.000 0.469 158 I N 0.826 121.483 120.570 0.146 0.000 2.208 158 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 158 I C 2.607 178.846 176.117 0.204 0.000 1.097 158 I CA 1.102 62.524 61.300 0.202 0.000 1.363 158 I CB -0.101 38.058 38.000 0.265 0.000 1.051 158 I HN -0.072 nan 8.210 nan 0.000 0.413 159 R N 0.866 121.448 120.500 0.136 0.000 2.082 159 R HA -0.198 4.142 4.340 -0.000 0.000 0.228 159 R C 2.184 178.407 176.300 -0.128 0.000 1.140 159 R CA 2.143 58.053 56.100 -0.315 0.000 0.920 159 R CB -0.326 29.573 30.300 -0.668 0.000 0.828 159 R HN 0.286 nan 8.270 nan 0.000 0.430 160 N N 0.987 119.637 118.700 -0.083 0.000 2.184 160 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 160 N C 1.613 177.144 175.510 0.035 0.000 1.011 160 N CA 1.113 54.136 53.050 -0.045 0.000 0.867 160 N CB -0.309 38.156 38.487 -0.037 0.000 0.993 160 N HN 0.299 nan 8.380 nan 0.000 0.433 161 L N -0.141 121.127 121.223 0.074 0.000 2.179 161 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 161 L C 1.917 178.885 176.870 0.163 0.000 1.096 161 L CA 0.869 55.786 54.840 0.128 0.000 0.779 161 L CB -0.367 41.767 42.059 0.126 0.000 0.922 161 L HN 0.140 nan 8.230 nan 0.000 0.443 162 A N -0.393 122.523 122.820 0.159 0.000 1.929 162 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 162 A C 2.036 179.740 177.584 0.200 0.000 1.176 162 A CA 1.263 53.424 52.037 0.206 0.000 0.628 162 A CB -0.726 18.407 19.000 0.222 0.000 0.816 162 A HN 0.478 nan 8.150 nan 0.000 0.444 163 F N 0.835 120.746 119.950 -0.065 0.000 2.075 163 F HA -0.124 4.403 4.527 0.000 0.000 0.297 163 F C 1.856 177.458 175.800 -0.330 0.000 1.113 163 F CA 1.747 59.515 58.000 -0.387 0.000 1.218 163 F CB -0.511 38.062 39.000 -0.710 0.000 0.984 163 F HN 0.126 nan 8.300 nan 0.000 0.472 164 L N 0.206 121.160 121.223 -0.449 0.000 2.079 164 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 164 L C 2.776 179.372 176.870 -0.458 0.000 1.081 164 L CA 1.301 55.769 54.840 -0.620 0.000 0.752 164 L CB -1.626 40.253 42.059 -0.299 0.000 0.896 164 L HN 0.410 nan 8.230 nan 0.000 0.433 165 G N 0.380 109.046 108.800 -0.222 0.000 2.433 165 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 165 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 165 G C 1.573 176.323 174.900 -0.251 0.000 1.186 165 G CA 0.735 45.676 45.100 -0.266 0.000 0.779 165 G HN 0.276 nan 8.290 nan 0.000 0.543 166 I N 1.444 121.916 120.570 -0.162 0.000 2.226 166 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 166 I C 3.310 179.275 176.117 -0.252 0.000 1.100 166 I CA 0.873 62.093 61.300 -0.132 0.000 1.374 166 I CB -0.221 37.778 38.000 -0.001 0.000 1.057 166 I HN 0.255 nan 8.210 nan 0.000 0.413 167 A N 0.326 122.865 122.820 -0.468 0.000 1.883 167 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 167 A C 2.304 179.746 177.584 -0.238 0.000 1.186 167 A CA 1.920 53.692 52.037 -0.443 0.000 0.624 167 A CB -1.101 17.479 19.000 -0.699 0.000 0.822 167 A HN 0.537 nan 8.150 nan 0.000 0.444 168 Y N 0.411 120.509 120.300 -0.337 0.000 2.220 168 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 168 Y C 2.243 178.012 175.900 -0.220 0.000 1.129 168 Y CA 1.802 59.760 58.100 -0.236 0.000 1.161 168 Y CB -0.444 37.843 38.460 -0.287 0.000 0.997 168 Y HN 0.493 nan 8.280 nan 0.000 0.522 169 N N -1.079 117.509 118.700 -0.185 0.000 2.058 169 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 169 N C 1.732 177.126 175.510 -0.194 0.000 1.037 169 N CA 2.165 55.117 53.050 -0.164 0.000 0.848 169 N CB -0.192 38.259 38.487 -0.060 0.000 1.021 169 N HN 0.492 nan 8.380 nan 0.000 0.422 170 T N -2.108 112.345 114.554 -0.169 0.000 3.054 170 T HA 0.102 4.452 4.350 -0.000 0.000 0.259 170 T C 1.136 175.720 174.700 -0.194 0.000 1.092 170 T CA 0.587 62.596 62.100 -0.151 0.000 1.121 170 T CB 0.073 68.876 68.868 -0.109 0.000 0.912 170 T HN 0.220 nan 8.240 nan 0.000 0.489 171 L N -1.154 119.933 121.223 -0.227 0.000 5.081 171 L HA -0.131 4.209 4.340 -0.000 0.000 0.423 171 L C 0.489 177.216 176.870 -0.239 0.000 1.019 171 L CA 0.404 55.097 54.840 -0.245 0.000 1.223 171 L CB -2.217 39.687 42.059 -0.259 0.000 1.940 171 L HN 0.406 nan 8.230 nan 0.000 0.675 172 L N 0.394 121.505 121.223 -0.187 0.000 2.516 172 L HA 0.033 4.373 4.340 -0.000 0.000 0.288 172 L C 1.267 178.074 176.870 -0.105 0.000 1.246 172 L CA 0.400 55.154 54.840 -0.142 0.000 0.844 172 L CB 0.111 42.120 42.059 -0.083 0.000 1.106 172 L HN 0.147 nan 8.230 nan 0.000 0.509 173 R N 2.191 122.656 120.500 -0.058 0.000 2.500 173 R HA 0.271 4.611 4.340 -0.000 0.000 0.277 173 R C 1.112 177.457 176.300 0.075 0.000 1.026 173 R CA -0.854 55.266 56.100 0.033 0.000 1.058 173 R CB 0.686 31.041 30.300 0.092 0.000 1.078 173 R HN 0.532 nan 8.270 nan 0.000 0.509 174 L N 1.333 122.634 121.223 0.129 0.000 2.040 174 L HA -0.383 3.957 4.340 -0.000 0.000 0.228 174 L C 2.496 179.412 176.870 0.075 0.000 1.092 174 L CA 2.171 57.094 54.840 0.138 0.000 0.805 174 L CB -0.875 41.251 42.059 0.112 0.000 0.905 174 L HN 0.872 nan 8.230 nan 0.000 0.443 175 A N -0.802 122.052 122.820 0.057 0.000 2.024 175 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 175 A C 2.127 179.737 177.584 0.042 0.000 1.164 175 A CA 1.966 54.030 52.037 0.045 0.000 0.643 175 A CB -0.445 18.596 19.000 0.069 0.000 0.806 175 A HN 0.522 nan 8.150 nan 0.000 0.451 176 E N -0.432 119.794 120.200 0.042 0.000 2.072 176 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 176 E C 1.810 178.448 176.600 0.064 0.000 0.982 176 E CA 1.050 57.471 56.400 0.036 0.000 0.803 176 E CB -0.199 29.502 29.700 0.002 0.000 0.755 176 E HN 0.686 nan 8.360 nan 0.000 0.453 177 I N 0.800 121.416 120.570 0.075 0.000 2.179 177 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 177 I C 2.276 178.482 176.117 0.148 0.000 1.088 177 I CA 1.031 62.406 61.300 0.125 0.000 1.357 177 I CB -0.197 37.887 38.000 0.140 0.000 1.051 177 I HN 0.094 nan 8.210 nan 0.000 0.409 178 A N 0.080 122.933 122.820 0.055 0.000 2.178 178 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 178 A C 2.258 179.778 177.584 -0.106 0.000 1.157 178 A CA 1.177 53.198 52.037 -0.027 0.000 0.689 178 A CB -0.503 18.435 19.000 -0.104 0.000 0.787 178 A HN 0.340 nan 8.150 nan 0.000 0.465 179 R N -0.704 119.810 120.500 0.024 0.000 2.312 179 R HA 0.252 4.592 4.340 -0.000 0.000 0.205 179 R C -0.299 176.180 176.300 0.298 0.000 0.904 179 R CA -0.145 56.025 56.100 0.118 0.000 1.052 179 R CB 0.029 30.399 30.300 0.117 0.000 1.014 179 R HN 0.475 nan 8.270 nan 0.000 0.503 180 I N 2.447 123.176 120.570 0.266 0.000 2.581 180 I HA -0.026 4.144 4.170 -0.000 0.000 0.285 180 I C 0.534 176.852 176.117 0.336 0.000 1.129 180 I CA 0.590 62.052 61.300 0.270 0.000 1.397 180 I CB 0.169 38.321 38.000 0.254 0.000 1.399 180 I HN -0.092 nan 8.210 nan 0.000 0.537 181 R N 4.016 124.664 120.500 0.246 0.000 2.573 181 R HA 0.332 4.672 4.340 -0.000 0.000 0.272 181 R C 1.115 177.468 176.300 0.088 0.000 1.009 181 R CA -0.734 55.448 56.100 0.137 0.000 1.059 181 R CB 1.848 32.148 30.300 -0.000 0.000 1.112 181 R HN 0.432 nan 8.270 nan 0.000 0.517 182 V N 2.381 122.320 119.914 0.043 0.000 2.324 182 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 182 V C 1.837 177.943 176.094 0.020 0.000 1.060 182 V CA 2.261 64.575 62.300 0.024 0.000 1.042 182 V CB -0.666 31.151 31.823 -0.010 0.000 0.650 182 V HN 0.778 nan 8.190 nan 0.000 0.450 183 K N 0.199 120.603 120.400 0.006 0.000 2.616 183 K HA -0.094 4.226 4.320 -0.000 0.000 0.192 183 K C 0.718 177.328 176.600 0.018 0.000 1.031 183 K CA 1.409 57.697 56.287 0.001 0.000 1.004 183 K CB -0.196 32.294 32.500 -0.017 0.000 0.810 183 K HN 0.392 nan 8.250 nan 0.000 0.497 184 D N 0.572 121.004 120.400 0.054 0.000 2.369 184 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 184 D C 0.107 176.465 176.300 0.097 0.000 1.077 184 D CA 0.067 54.123 54.000 0.093 0.000 0.842 184 D CB 0.319 41.208 40.800 0.149 0.000 0.947 184 D HN 0.256 nan 8.370 nan 0.000 0.509 185 I N 1.053 121.663 120.570 0.068 0.000 2.385 185 I HA 0.137 4.307 4.170 -0.000 0.000 0.294 185 I C 0.772 176.915 176.117 0.043 0.000 0.988 185 I CA -0.105 61.233 61.300 0.062 0.000 1.265 185 I CB 1.441 39.475 38.000 0.056 0.000 1.388 185 I HN -0.151 nan 8.210 nan 0.000 0.480 186 S N 5.824 121.550 115.700 0.045 0.000 3.132 186 S HA 0.689 5.159 4.470 -0.000 0.000 0.322 186 S C -0.666 173.953 174.600 0.031 0.000 1.124 186 S CA -1.138 57.081 58.200 0.031 0.000 0.906 186 S CB 1.825 65.043 63.200 0.029 0.000 1.349 186 S HN 0.420 nan 8.310 nan 0.000 0.686 187 R N 0.439 120.954 120.500 0.025 0.000 2.725 187 R HA 0.510 4.850 4.340 -0.000 0.000 0.277 187 R C 0.593 176.907 176.300 0.023 0.000 0.987 187 R CA 0.031 56.146 56.100 0.025 0.000 0.901 187 R CB 1.414 31.726 30.300 0.019 0.000 1.207 187 R HN 0.978 nan 8.270 nan 0.000 0.463 188 T N -2.668 111.901 114.554 0.024 0.000 2.937 188 T HA 0.009 4.359 4.350 -0.000 0.000 0.260 188 T C 0.323 175.034 174.700 0.018 0.000 1.051 188 T CA 1.587 63.700 62.100 0.022 0.000 1.141 188 T CB 0.151 69.032 68.868 0.023 0.000 0.879 188 T HN 0.595 nan 8.240 nan 0.000 0.459 189 D N -0.544 119.866 120.400 0.017 0.000 1.910 189 D HA -0.063 4.577 4.640 -0.000 0.000 0.253 189 D C 1.450 177.759 176.300 0.015 0.000 0.499 189 D CA 0.980 54.989 54.000 0.014 0.000 0.990 189 D CB -1.425 39.383 40.800 0.013 0.000 1.485 189 D HN 0.465 nan 8.370 nan 0.000 0.780 190 G N 0.236 109.046 108.800 0.017 0.000 2.625 190 G HA2 0.305 4.265 3.960 -0.000 0.000 0.214 190 G HA3 0.305 4.265 3.960 -0.000 0.000 0.214 190 G C 1.254 176.166 174.900 0.020 0.000 1.132 190 G CA 1.342 46.453 45.100 0.018 0.000 0.782 190 G HN 1.169 nan 8.290 nan 0.000 0.538 191 G N -0.767 108.046 108.800 0.021 0.000 2.141 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 191 G C 0.391 175.309 174.900 0.030 0.000 0.984 191 G CA -0.062 45.051 45.100 0.023 0.000 0.660 191 G HN 0.638 nan 8.290 nan 0.000 0.525 192 R N -0.237 120.282 120.500 0.031 0.000 2.390 192 R HA 0.570 4.910 4.340 -0.000 0.000 0.291 192 R C 1.017 177.341 176.300 0.039 0.000 1.070 192 R CA -0.412 55.711 56.100 0.037 0.000 1.014 192 R CB 0.569 30.891 30.300 0.036 0.000 1.007 192 R HN 0.332 nan 8.270 nan 0.000 0.466 193 M N 3.291 122.919 119.600 0.046 0.000 2.238 193 M HA 0.095 4.575 4.480 -0.000 0.000 0.350 193 M C -0.470 175.860 176.300 0.049 0.000 1.321 193 M CA 0.484 55.813 55.300 0.050 0.000 1.097 193 M CB 0.507 33.144 32.600 0.061 0.000 1.713 193 M HN 0.320 nan 8.290 nan 0.000 0.455 194 L N 5.553 126.806 121.223 0.050 0.000 2.296 194 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 194 L C -0.750 176.162 176.870 0.071 0.000 1.023 194 L CA -0.518 54.355 54.840 0.054 0.000 0.812 194 L CB 1.272 43.363 42.059 0.053 0.000 1.223 194 L HN 0.653 nan 8.230 nan 0.000 0.421 195 I N 2.703 123.314 120.570 0.067 0.000 2.330 195 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 195 I C -0.260 175.905 176.117 0.080 0.000 1.001 195 I CA -0.666 60.684 61.300 0.084 0.000 1.193 195 I CB 1.309 39.354 38.000 0.075 0.000 1.345 195 I HN 0.540 nan 8.210 nan 0.000 0.461 196 H N 7.409 126.498 119.070 0.033 0.000 2.620 196 H HA 0.416 4.972 4.556 -0.000 0.000 0.313 196 H C -0.825 174.522 175.328 0.031 0.000 1.075 196 H CA -0.286 55.777 56.048 0.026 0.000 1.397 196 H CB 0.739 30.515 29.762 0.024 0.000 1.446 196 H HN 0.336 nan 8.280 nan 0.000 0.493 197 I N 5.602 125.845 120.570 -0.544 0.000 2.354 197 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 197 I C 1.293 177.196 176.117 -0.358 0.000 0.989 197 I CA -0.140 60.976 61.300 -0.306 0.000 1.188 197 I CB 1.031 38.924 38.000 -0.178 0.000 1.342 197 I HN 0.911 nan 8.210 nan 0.000 0.457 198 G N 7.163 115.903 108.800 -0.099 0.000 2.542 198 G HA2 0.045 4.005 3.960 -0.000 0.000 0.211 198 G HA3 0.045 4.005 3.960 -0.000 0.000 0.211 198 G C 0.532 175.425 174.900 -0.012 0.000 1.702 198 G CA -0.167 44.933 45.100 0.000 0.000 0.935 198 G HN 0.645 nan 8.290 nan 0.000 0.509 199 R N 0.310 120.819 120.500 0.015 0.000 2.404 199 R HA 0.558 4.898 4.340 -0.000 0.000 0.291 199 R C -0.432 175.868 176.300 0.000 0.000 1.025 199 R CA 0.129 56.235 56.100 0.011 0.000 0.991 199 R CB 1.253 31.570 30.300 0.029 0.000 1.053 199 R HN 0.466 nan 8.270 nan 0.000 0.479 200 T N -1.307 113.241 114.554 -0.010 0.000 2.831 200 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 200 T C 0.653 175.353 174.700 -0.000 0.000 1.070 200 T CA -1.051 61.037 62.100 -0.020 0.000 1.010 200 T CB 1.599 70.430 68.868 -0.061 0.000 1.264 200 T HN 0.706 nan 8.240 nan 0.000 0.532 201 K N -0.116 120.284 120.400 -0.001 0.000 2.209 201 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 201 K C 1.812 178.422 176.600 0.016 0.000 1.048 201 K CA 1.969 58.270 56.287 0.023 0.000 0.940 201 K CB -0.579 31.939 32.500 0.030 0.000 0.729 201 K HN 0.829 nan 8.250 nan 0.000 0.451 202 T N -1.565 112.983 114.554 -0.010 0.000 3.040 202 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 202 T C 0.287 174.983 174.700 -0.007 0.000 1.058 202 T CA -0.407 61.690 62.100 -0.005 0.000 0.988 202 T CB 0.021 68.879 68.868 -0.016 0.000 0.993 202 T HN 0.131 nan 8.240 nan 0.000 0.519 203 L N -0.279 120.937 121.223 -0.013 0.000 2.588 203 L HA 0.744 5.084 4.340 -0.000 0.000 0.263 203 L C -1.267 175.600 176.870 -0.006 0.000 0.935 203 L CA -1.361 53.473 54.840 -0.010 0.000 0.891 203 L CB 1.958 44.006 42.059 -0.019 0.000 1.318 203 L HN -0.011 nan 8.230 nan 0.000 0.409 204 V N 1.474 121.389 119.914 0.001 0.000 2.235 204 V HA 0.883 5.003 4.120 -0.000 0.000 0.266 204 V C 0.137 176.236 176.094 0.008 0.000 1.055 204 V CA 0.435 62.739 62.300 0.006 0.000 0.844 204 V CB -0.170 31.658 31.823 0.007 0.000 1.097 204 V HN 1.103 nan 8.190 nan 0.000 0.453 205 S N 2.226 117.933 115.700 0.011 0.000 2.632 205 S HA 0.603 5.073 4.470 -0.000 0.000 0.289 205 S C 0.960 175.583 174.600 0.037 0.000 1.115 205 S CA 0.220 58.431 58.200 0.018 0.000 0.889 205 S CB 2.183 65.391 63.200 0.014 0.000 1.116 205 S HN 0.934 nan 8.310 nan 0.000 0.486 206 T N -0.250 114.329 114.554 0.042 0.000 3.014 206 T HA 0.246 4.596 4.350 -0.000 0.000 0.263 206 T C 1.855 176.610 174.700 0.091 0.000 1.078 206 T CA 0.735 62.873 62.100 0.063 0.000 1.135 206 T CB -0.717 68.174 68.868 0.039 0.000 0.895 206 T HN 0.898 nan 8.240 nan 0.000 0.480 207 A N 2.285 125.146 122.820 0.069 0.000 1.881 207 A HA 0.499 4.819 4.320 -0.000 0.000 0.208 207 A C 1.783 179.443 177.584 0.128 0.000 1.264 207 A CA 1.224 53.311 52.037 0.083 0.000 0.629 207 A CB -1.414 17.614 19.000 0.046 0.000 0.906 207 A HN 1.586 nan 8.150 nan 0.000 0.476 208 G N -3.103 105.721 108.800 0.041 0.000 2.587 208 G HA2 0.191 4.151 3.960 -0.000 0.000 0.212 208 G HA3 0.191 4.151 3.960 -0.000 0.000 0.212 208 G C -0.329 174.506 174.900 -0.109 0.000 1.327 208 G CA -0.099 44.967 45.100 -0.057 0.000 0.898 208 G HN 1.648 nan 8.290 nan 0.000 0.551 209 V N -1.224 118.522 119.914 -0.280 0.000 3.155 209 V HA 0.891 5.011 4.120 -0.000 0.000 0.313 209 V C -0.608 175.341 176.094 -0.243 0.000 1.162 209 V CA -0.979 61.205 62.300 -0.193 0.000 1.048 209 V CB 2.091 33.824 31.823 -0.151 0.000 1.092 209 V HN 0.818 nan 8.190 nan 0.000 0.447 210 E N 1.427 121.581 120.200 -0.077 0.000 2.460 210 E HA 0.320 4.670 4.350 -0.000 0.000 0.249 210 E C -1.369 175.223 176.600 -0.013 0.000 0.962 210 E CA -0.798 55.600 56.400 -0.004 0.000 0.787 210 E CB 1.798 31.545 29.700 0.079 0.000 1.341 210 E HN 0.488 nan 8.360 nan 0.000 0.407 211 K N 1.166 121.551 120.400 -0.026 0.000 2.349 211 K HA 0.455 4.775 4.320 -0.000 0.000 0.288 211 K C 0.045 176.647 176.600 0.003 0.000 1.058 211 K CA -0.316 55.955 56.287 -0.026 0.000 0.953 211 K CB 1.144 33.620 32.500 -0.040 0.000 0.997 211 K HN 0.398 nan 8.250 nan 0.000 0.477 212 A N 4.461 127.282 122.820 0.003 0.000 2.303 212 A HA 0.642 4.962 4.320 -0.000 0.000 0.317 212 A C -0.226 177.369 177.584 0.018 0.000 1.149 212 A CA -0.777 51.271 52.037 0.018 0.000 0.822 212 A CB 0.549 19.560 19.000 0.019 0.000 1.131 212 A HN 0.660 nan 8.150 nan 0.000 0.493 213 L N 1.708 122.951 121.223 0.033 0.000 2.331 213 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 213 L C 1.032 177.933 176.870 0.052 0.000 1.022 213 L CA -0.696 54.170 54.840 0.043 0.000 0.812 213 L CB 1.870 43.965 42.059 0.060 0.000 1.257 213 L HN 0.925 nan 8.230 nan 0.000 0.435 214 S N 1.215 116.953 115.700 0.065 0.000 2.596 214 S HA 0.208 4.678 4.470 -0.000 0.000 0.260 214 S C 1.107 175.751 174.600 0.074 0.000 1.336 214 S CA -0.559 57.684 58.200 0.072 0.000 0.993 214 S CB 0.725 63.982 63.200 0.096 0.000 0.923 214 S HN 0.574 nan 8.310 nan 0.000 0.567 215 L N 1.371 122.633 121.223 0.065 0.000 2.046 215 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 215 L C 2.892 179.804 176.870 0.070 0.000 1.077 215 L CA 1.627 56.502 54.840 0.059 0.000 0.747 215 L CB -1.300 40.787 42.059 0.047 0.000 0.896 215 L HN 1.000 nan 8.230 nan 0.000 0.432 216 G N -0.524 108.326 108.800 0.082 0.000 2.433 216 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 216 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 216 G C 1.550 176.527 174.900 0.127 0.000 1.186 216 G CA 0.999 46.155 45.100 0.093 0.000 0.779 216 G HN 0.211 nan 8.290 nan 0.000 0.543 217 V N 1.005 121.013 119.914 0.158 0.000 2.427 217 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 217 V C 3.107 179.283 176.094 0.137 0.000 1.051 217 V CA 2.214 64.620 62.300 0.177 0.000 1.048 217 V CB -0.993 30.924 31.823 0.156 0.000 0.666 217 V HN 0.374 nan 8.190 nan 0.000 0.456 218 T N -0.303 114.315 114.554 0.107 0.000 2.652 218 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 218 T C 1.996 176.753 174.700 0.095 0.000 1.039 218 T CA 1.997 64.152 62.100 0.092 0.000 1.153 218 T CB -0.244 68.667 68.868 0.070 0.000 0.863 218 T HN 0.316 nan 8.240 nan 0.000 0.428 219 K N 0.807 121.259 120.400 0.087 0.000 2.015 219 K HA -0.063 4.257 4.320 -0.000 0.000 0.216 219 K C 2.155 178.818 176.600 0.104 0.000 1.052 219 K CA 1.329 57.664 56.287 0.080 0.000 0.937 219 K CB -0.795 31.746 32.500 0.068 0.000 0.719 219 K HN 0.231 nan 8.250 nan 0.000 0.446 220 L N 0.009 121.307 121.223 0.126 0.000 1.997 220 L HA -0.306 4.034 4.340 -0.000 0.000 0.216 220 L C 2.219 179.203 176.870 0.191 0.000 1.074 220 L CA 1.552 56.487 54.840 0.157 0.000 0.763 220 L CB -0.646 41.526 42.059 0.189 0.000 0.890 220 L HN 0.095 nan 8.230 nan 0.000 0.434 221 V N -0.729 119.295 119.914 0.184 0.000 2.358 221 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 221 V C 2.285 178.494 176.094 0.191 0.000 1.047 221 V CA 1.766 64.195 62.300 0.214 0.000 1.035 221 V CB -0.605 31.321 31.823 0.172 0.000 0.658 221 V HN 0.442 nan 8.190 nan 0.000 0.452 222 E N 0.085 120.358 120.200 0.123 0.000 2.085 222 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 222 E C 2.444 179.084 176.600 0.067 0.000 0.994 222 E CA 1.468 57.912 56.400 0.073 0.000 0.801 222 E CB -0.230 29.503 29.700 0.054 0.000 0.743 222 E HN 0.455 nan 8.360 nan 0.000 0.453 223 R N 0.580 121.142 120.500 0.104 0.000 2.081 223 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 223 R C 2.256 178.633 176.300 0.127 0.000 1.131 223 R CA 1.592 57.751 56.100 0.099 0.000 0.960 223 R CB -0.354 30.015 30.300 0.115 0.000 0.856 223 R HN 0.443 nan 8.270 nan 0.000 0.436 224 W N 1.292 122.601 121.300 0.015 0.000 2.333 224 W HA -0.236 4.424 4.660 -0.000 0.000 0.316 224 W C 1.541 178.037 176.519 -0.038 0.000 1.215 224 W CA 1.272 58.615 57.345 -0.003 0.000 1.278 224 W CB -0.439 29.015 29.460 -0.009 0.000 1.154 224 W HN 0.092 nan 8.180 nan 0.000 0.486 225 I N 1.400 121.759 120.570 -0.351 0.000 2.151 225 I HA -0.417 3.753 4.170 -0.000 0.000 0.243 225 I C 2.935 178.815 176.117 -0.395 0.000 1.080 225 I CA 2.035 63.043 61.300 -0.486 0.000 1.339 225 I CB -0.970 36.919 38.000 -0.185 0.000 1.039 225 I HN 0.064 nan 8.210 nan 0.000 0.409 226 S N 0.469 116.041 115.700 -0.213 0.000 2.363 226 S HA -0.229 4.241 4.470 -0.000 0.000 0.218 226 S C 2.145 176.634 174.600 -0.185 0.000 1.035 226 S CA 2.015 60.123 58.200 -0.154 0.000 1.043 226 S CB -0.756 62.400 63.200 -0.072 0.000 0.986 226 S HN 0.287 nan 8.310 nan 0.000 0.423 227 V N 1.951 121.771 119.914 -0.156 0.000 2.688 227 V HA -0.102 4.018 4.120 -0.000 0.000 0.256 227 V C 2.457 178.415 176.094 -0.227 0.000 1.084 227 V CA 2.416 64.638 62.300 -0.129 0.000 1.103 227 V CB -0.676 31.134 31.823 -0.023 0.000 0.688 227 V HN 0.869 nan 8.190 nan 0.000 0.480 228 S N -1.038 114.380 115.700 -0.470 0.000 2.475 228 S HA 0.268 4.738 4.470 -0.000 0.000 0.224 228 S C 1.610 175.979 174.600 -0.386 0.000 1.042 228 S CA 0.694 58.537 58.200 -0.595 0.000 0.935 228 S CB 0.426 62.755 63.200 -1.452 0.000 0.801 228 S HN 1.564 nan 8.310 nan 0.000 0.509 229 G N 1.424 110.019 108.800 -0.342 0.000 2.272 229 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 229 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 229 G C 0.651 175.430 174.900 -0.201 0.000 1.067 229 G CA 0.431 45.400 45.100 -0.218 0.000 0.902 229 G HN 1.294 nan 8.290 nan 0.000 0.500 230 V N -3.038 116.716 119.914 -0.266 0.000 2.649 230 V HA 0.371 4.491 4.120 -0.000 0.000 0.248 230 V C 2.822 178.847 176.094 -0.114 0.000 1.054 230 V CA 1.876 64.075 62.300 -0.168 0.000 1.073 230 V CB -0.752 30.969 31.823 -0.170 0.000 0.699 230 V HN 1.380 nan 8.190 nan 0.000 0.463 231 A N 0.497 123.239 122.820 -0.131 0.000 2.234 231 A HA -0.218 4.103 4.320 -0.000 0.000 0.216 231 A C 1.667 179.208 177.584 -0.071 0.000 1.167 231 A CA 1.738 53.721 52.037 -0.089 0.000 0.698 231 A CB -1.011 17.934 19.000 -0.090 0.000 0.779 231 A HN 0.583 nan 8.150 nan 0.000 0.475 232 D N -0.248 120.106 120.400 -0.077 0.000 2.221 232 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 232 D C 0.161 176.432 176.300 -0.049 0.000 0.982 232 D CA 1.576 55.540 54.000 -0.061 0.000 0.857 232 D CB 0.110 40.873 40.800 -0.062 0.000 0.934 232 D HN 0.433 nan 8.370 nan 0.000 0.475 233 D N -2.321 118.049 120.400 -0.051 0.000 2.602 233 D HA 0.148 4.788 4.640 -0.000 0.000 0.245 233 D C -2.244 174.025 176.300 -0.052 0.000 1.325 233 D CA -1.993 51.978 54.000 -0.048 0.000 0.952 233 D CB 1.815 42.586 40.800 -0.048 0.000 1.317 233 D HN -0.223 nan 8.370 nan 0.000 0.577 234 P HA -0.023 nan 4.420 nan 0.000 0.225 234 P C 0.638 177.906 177.300 -0.054 0.000 1.148 234 P CA 0.611 63.686 63.100 -0.042 0.000 0.779 234 P CB 0.360 32.039 31.700 -0.035 0.000 0.780 235 N N -0.746 117.910 118.700 -0.074 0.000 2.322 235 N HA 0.031 4.771 4.740 -0.000 0.000 0.194 235 N C 0.236 175.636 175.510 -0.183 0.000 1.126 235 N CA 0.146 53.129 53.050 -0.113 0.000 0.845 235 N CB -0.243 38.185 38.487 -0.098 0.000 0.976 235 N HN 0.099 nan 8.380 nan 0.000 0.475 236 N N 0.349 118.973 118.700 -0.127 0.000 2.530 236 N HA 0.075 4.815 4.740 -0.000 0.000 0.277 236 N C -0.615 174.848 175.510 -0.078 0.000 1.168 236 N CA -0.075 52.906 53.050 -0.115 0.000 0.979 236 N CB 0.399 38.864 38.487 -0.037 0.000 1.141 236 N HN -0.027 nan 8.380 nan 0.000 0.459 237 Y N 1.762 122.101 120.300 0.066 0.000 2.442 237 Y HA 0.002 4.552 4.550 -0.000 0.000 0.330 237 Y C 1.434 177.402 175.900 0.113 0.000 1.129 237 Y CA -0.327 57.833 58.100 0.100 0.000 1.365 237 Y CB 0.534 39.066 38.460 0.120 0.000 1.233 237 Y HN 0.425 nan 8.280 nan 0.000 0.529 238 L N 3.235 124.626 121.223 0.280 0.000 2.089 238 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 238 L C -0.087 176.832 176.870 0.081 0.000 1.079 238 L CA 1.741 56.656 54.840 0.124 0.000 0.758 238 L CB -0.624 41.461 42.059 0.043 0.000 0.891 238 L HN 0.409 nan 8.230 nan 0.000 0.433 239 F N -0.695 119.447 119.950 0.320 0.000 2.469 239 F HA 0.485 5.012 4.527 -0.000 0.000 0.332 239 F C 0.585 176.513 175.800 0.213 0.000 1.103 239 F CA -0.568 57.559 58.000 0.211 0.000 0.979 239 F CB 0.972 39.941 39.000 -0.052 0.000 1.137 239 F HN 0.127 nan 8.300 nan 0.000 0.463 240 C N 0.891 120.452 119.300 0.434 0.000 3.285 240 C HA 0.821 5.281 4.460 -0.000 0.000 0.320 240 C C -0.423 174.709 174.990 0.238 0.000 1.411 240 C CA -1.751 57.447 59.018 0.299 0.000 1.429 240 C CB 1.655 29.569 27.740 0.290 0.000 1.812 240 C HN 0.929 nan 8.230 nan 0.000 0.454 241 R N 0.645 121.241 120.500 0.160 0.000 2.774 241 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 241 R C -1.062 175.335 176.300 0.162 0.000 1.068 241 R CA -0.395 55.776 56.100 0.118 0.000 1.180 241 R CB 0.055 30.401 30.300 0.077 0.000 1.077 241 R HN 0.573 nan 8.270 nan 0.000 0.513 242 V N 1.527 121.518 119.914 0.128 0.000 2.567 242 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 242 V C -0.104 176.041 176.094 0.086 0.000 1.047 242 V CA -0.852 61.531 62.300 0.138 0.000 0.880 242 V CB 1.538 33.475 31.823 0.190 0.000 1.009 242 V HN 0.664 nan 8.190 nan 0.000 0.429 243 R N 2.648 123.190 120.500 0.070 0.000 2.577 243 R HA 0.287 4.627 4.340 -0.000 0.000 0.269 243 R C 1.581 177.908 176.300 0.045 0.000 1.084 243 R CA -0.543 55.587 56.100 0.050 0.000 1.163 243 R CB 0.919 31.244 30.300 0.041 0.000 1.100 243 R HN 0.821 nan 8.270 nan 0.000 0.547 244 K N 1.062 121.483 120.400 0.035 0.000 2.189 244 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 244 K C 0.996 177.615 176.600 0.032 0.000 1.046 244 K CA 2.220 58.526 56.287 0.031 0.000 0.928 244 K CB -0.294 32.221 32.500 0.025 0.000 0.720 244 K HN 0.582 nan 8.250 nan 0.000 0.458 245 N N 0.689 119.408 118.700 0.032 0.000 2.461 245 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 245 N C 1.123 176.654 175.510 0.034 0.000 1.134 245 N CA 1.066 54.133 53.050 0.029 0.000 0.878 245 N CB 0.267 38.768 38.487 0.024 0.000 0.972 245 N HN 0.523 nan 8.380 nan 0.000 0.456 246 G N -0.357 108.471 108.800 0.045 0.000 2.179 246 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 246 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 246 G C -0.249 174.687 174.900 0.059 0.000 0.977 246 G CA 0.388 45.523 45.100 0.058 0.000 0.641 246 G HN 0.309 nan 8.290 nan 0.000 0.533 247 V N 1.695 121.638 119.914 0.047 0.000 2.455 247 V HA 0.637 4.757 4.120 -0.000 0.000 0.273 247 V C 1.257 177.385 176.094 0.057 0.000 1.045 247 V CA -0.157 62.165 62.300 0.038 0.000 0.976 247 V CB 0.671 32.508 31.823 0.023 0.000 0.993 247 V HN 0.970 nan 8.190 nan 0.000 0.475 248 A N 4.376 127.230 122.820 0.056 0.000 2.339 248 A HA 0.658 4.978 4.320 -0.000 0.000 0.272 248 A C 0.694 178.318 177.584 0.068 0.000 1.182 248 A CA 0.417 52.509 52.037 0.091 0.000 0.819 248 A CB 0.204 19.217 19.000 0.023 0.000 1.115 248 A HN 1.767 nan 8.150 nan 0.000 0.512 249 A N 0.110 122.985 122.820 0.091 0.000 3.422 249 A HA 0.586 4.906 4.320 -0.000 0.000 0.271 249 A C -2.731 174.904 177.584 0.084 0.000 1.104 249 A CA -0.964 51.115 52.037 0.071 0.000 0.899 249 A CB -0.181 18.862 19.000 0.072 0.000 1.309 249 A HN 0.519 nan 8.150 nan 0.000 0.580 250 P HA 0.286 nan 4.420 nan 0.000 0.267 250 P C 0.097 177.440 177.300 0.073 0.000 1.201 250 P CA 0.520 63.659 63.100 0.065 0.000 0.775 250 P CB 0.793 32.496 31.700 0.005 0.000 0.854 251 S N 0.315 116.074 115.700 0.098 0.000 2.548 251 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 251 S C -0.220 174.413 174.600 0.055 0.000 1.150 251 S CA -0.145 58.110 58.200 0.092 0.000 0.907 251 S CB 0.840 64.126 63.200 0.143 0.000 1.108 251 S HN 0.354 nan 8.310 nan 0.000 0.459 252 A N 3.063 125.864 122.820 -0.031 0.000 2.387 252 A HA 0.395 4.715 4.320 -0.000 0.000 0.234 252 A C 1.249 178.737 177.584 -0.160 0.000 1.253 252 A CA 0.584 52.514 52.037 -0.178 0.000 0.894 252 A CB -0.209 18.709 19.000 -0.135 0.000 0.963 252 A HN 0.750 nan 8.150 nan 0.000 0.508 253 T N -1.408 113.156 114.554 0.017 0.000 2.989 253 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 253 T C 0.429 175.269 174.700 0.233 0.000 0.981 253 T CA 0.457 62.609 62.100 0.088 0.000 0.980 253 T CB 0.280 69.179 68.868 0.053 0.000 1.133 253 T HN 0.183 nan 8.240 nan 0.000 0.489 254 S N 1.859 117.720 115.700 0.269 0.000 2.519 254 S HA 0.465 4.935 4.470 -0.000 0.000 0.309 254 S C -0.606 174.142 174.600 0.246 0.000 1.100 254 S CA -0.750 57.589 58.200 0.232 0.000 1.059 254 S CB 1.493 64.766 63.200 0.121 0.000 1.008 254 S HN 0.311 nan 8.310 nan 0.000 0.478 255 Q N 1.418 121.207 119.800 -0.018 0.000 2.318 255 Q HA 0.425 4.765 4.340 -0.000 0.000 0.222 255 Q C -0.414 175.531 176.000 -0.091 0.000 1.003 255 Q CA -0.841 54.776 55.803 -0.309 0.000 0.936 255 Q CB 0.506 28.840 28.738 -0.674 0.000 1.204 255 Q HN 0.482 nan 8.270 nan 0.000 0.524 256 L N 1.220 122.398 121.223 -0.076 0.000 2.380 256 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 256 L C -0.295 176.521 176.870 -0.090 0.000 1.138 256 L CA 0.342 55.154 54.840 -0.045 0.000 0.832 256 L CB 1.040 43.077 42.059 -0.036 0.000 1.124 256 L HN 0.750 nan 8.230 nan 0.000 0.454 257 S N 2.906 118.566 115.700 -0.067 0.000 2.549 257 S HA 0.056 4.526 4.470 -0.000 0.000 0.283 257 S C 1.052 175.608 174.600 -0.073 0.000 1.320 257 S CA -0.049 58.117 58.200 -0.057 0.000 1.058 257 S CB 0.153 63.335 63.200 -0.030 0.000 0.882 257 S HN 0.794 nan 8.310 nan 0.000 0.498 258 N N 2.608 121.280 118.700 -0.046 0.000 2.132 258 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 258 N C 1.927 177.415 175.510 -0.038 0.000 1.015 258 N CA 1.898 54.928 53.050 -0.035 0.000 0.864 258 N CB -0.396 38.098 38.487 0.010 0.000 1.006 258 N HN 0.871 nan 8.380 nan 0.000 0.430 259 S N -1.133 114.550 115.700 -0.028 0.000 2.481 259 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 259 S C 1.805 176.379 174.600 -0.043 0.000 0.996 259 S CA 0.805 58.991 58.200 -0.022 0.000 0.942 259 S CB -0.094 63.101 63.200 -0.009 0.000 0.768 259 S HN 0.346 nan 8.310 nan 0.000 0.520 260 A N 1.769 124.542 122.820 -0.080 0.000 1.887 260 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 260 A C 2.161 179.616 177.584 -0.216 0.000 1.198 260 A CA 0.678 52.643 52.037 -0.119 0.000 0.628 260 A CB -0.767 18.162 19.000 -0.120 0.000 0.847 260 A HN 0.504 nan 8.150 nan 0.000 0.449 261 L N -0.215 120.830 121.223 -0.296 0.000 2.263 261 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 261 L C 2.522 179.224 176.870 -0.279 0.000 1.111 261 L CA 1.045 55.543 54.840 -0.570 0.000 0.773 261 L CB -0.421 41.357 42.059 -0.468 0.000 0.906 261 L HN 0.519 nan 8.230 nan 0.000 0.439 262 G N -1.065 107.712 108.800 -0.039 0.000 2.492 262 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 262 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 262 G C 1.568 176.551 174.900 0.138 0.000 1.147 262 G CA 0.498 45.686 45.100 0.146 0.000 0.809 262 G HN 0.436 nan 8.290 nan 0.000 0.533 263 G N 1.243 110.060 108.800 0.028 0.000 2.422 263 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 263 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 263 G C 1.699 176.627 174.900 0.045 0.000 1.140 263 G CA 0.571 45.694 45.100 0.038 0.000 0.775 263 G HN 0.422 nan 8.290 nan 0.000 0.545 264 I N -0.295 120.244 120.570 -0.050 0.000 2.194 264 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 264 I C 2.396 178.523 176.117 0.016 0.000 1.093 264 I CA 1.014 62.255 61.300 -0.098 0.000 1.355 264 I CB -0.248 37.558 38.000 -0.324 0.000 1.046 264 I HN 0.074 nan 8.210 nan 0.000 0.413 265 F N 0.858 120.884 119.950 0.128 0.000 2.146 265 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 265 F C 2.501 178.471 175.800 0.282 0.000 1.096 265 F CA 1.616 59.731 58.000 0.193 0.000 1.275 265 F CB -1.088 38.006 39.000 0.156 0.000 1.008 265 F HN -0.001 nan 8.300 nan 0.000 0.480 266 G N -0.832 108.189 108.800 0.369 0.000 2.394 266 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 266 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 266 G C 1.893 176.945 174.900 0.252 0.000 1.165 266 G CA 0.754 46.008 45.100 0.257 0.000 0.784 266 G HN 0.449 nan 8.290 nan 0.000 0.535 267 A N 0.640 123.576 122.820 0.193 0.000 1.865 267 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 267 A C 2.523 180.233 177.584 0.209 0.000 1.191 267 A CA 2.626 54.755 52.037 0.154 0.000 0.623 267 A CB -1.243 17.812 19.000 0.091 0.000 0.826 267 A HN 0.283 nan 8.150 nan 0.000 0.444 268 T N -1.013 113.696 114.554 0.258 0.000 2.699 268 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 268 T C 1.893 176.881 174.700 0.480 0.000 1.036 268 T CA 1.657 63.959 62.100 0.338 0.000 1.147 268 T CB -0.508 68.581 68.868 0.368 0.000 0.862 268 T HN 0.652 nan 8.240 nan 0.000 0.446 269 H N 0.938 120.279 119.070 0.452 0.000 2.428 269 H HA 0.099 4.655 4.556 -0.000 0.000 0.296 269 H C 2.567 177.991 175.328 0.160 0.000 1.062 269 H CA 1.273 57.457 56.048 0.226 0.000 1.350 269 H CB -0.024 29.705 29.762 -0.055 0.000 1.403 269 H HN 0.257 nan 8.280 nan 0.000 0.533 270 R N 0.193 120.849 120.500 0.260 0.000 2.092 270 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 270 R C 2.560 178.907 176.300 0.079 0.000 1.119 270 R CA 1.045 57.241 56.100 0.160 0.000 0.970 270 R CB -0.171 30.209 30.300 0.134 0.000 0.864 270 R HN 0.278 nan 8.270 nan 0.000 0.440 271 L N 0.681 121.958 121.223 0.090 0.000 2.012 271 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 271 L C 1.875 178.720 176.870 -0.041 0.000 1.073 271 L CA 1.833 56.699 54.840 0.043 0.000 0.748 271 L CB -0.166 41.943 42.059 0.083 0.000 0.891 271 L HN 0.220 nan 8.230 nan 0.000 0.431 272 I N -2.073 118.430 120.570 -0.112 0.000 2.494 272 I HA -0.179 3.991 4.170 -0.000 0.000 0.250 272 I C 1.388 177.145 176.117 -0.600 0.000 1.112 272 I CA 0.948 62.016 61.300 -0.386 0.000 1.438 272 I CB -0.124 37.535 38.000 -0.568 0.000 1.111 272 I HN 0.223 nan 8.210 nan 0.000 0.431 273 Y N 0.924 121.074 120.300 -0.250 0.000 2.467 273 Y HA 0.436 4.986 4.550 -0.000 0.000 0.250 273 Y C 1.257 177.085 175.900 -0.121 0.000 1.155 273 Y CA 0.234 58.190 58.100 -0.241 0.000 1.249 273 Y CB 0.087 38.272 38.460 -0.459 0.000 1.146 273 Y HN 0.215 nan 8.280 nan 0.000 0.524 274 G N 0.842 109.657 108.800 0.025 0.000 2.698 274 G HA2 0.026 3.986 3.960 -0.000 0.000 0.225 274 G HA3 0.026 3.986 3.960 -0.000 0.000 0.225 274 G C -0.321 174.628 174.900 0.080 0.000 1.345 274 G CA -0.839 44.287 45.100 0.043 0.000 0.871 274 G HN 0.560 nan 8.290 nan 0.000 0.540 275 A N 0.033 122.889 122.820 0.061 0.000 2.425 275 A HA 0.620 4.940 4.320 -0.000 0.000 0.249 275 A C 0.887 178.507 177.584 0.060 0.000 1.084 275 A CA 1.034 53.108 52.037 0.061 0.000 0.781 275 A CB 0.271 19.295 19.000 0.040 0.000 1.019 275 A HN 1.555 nan 8.150 nan 0.000 0.490 276 K N 2.301 122.734 120.400 0.054 0.000 2.107 276 K HA 0.182 4.502 4.320 -0.000 0.000 0.251 276 K C -0.408 176.200 176.600 0.013 0.000 1.012 276 K CA -0.665 55.641 56.287 0.033 0.000 0.920 276 K CB 0.451 32.955 32.500 0.007 0.000 1.033 276 K HN 0.639 nan 8.250 nan 0.000 0.478 277 D N 0.820 121.222 120.400 0.003 0.000 2.328 277 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 277 D C 0.316 176.613 176.300 -0.005 0.000 1.328 277 D CA 0.875 54.873 54.000 -0.003 0.000 0.887 277 D CB 0.406 41.199 40.800 -0.012 0.000 1.250 277 D HN 0.753 nan 8.370 nan 0.000 0.527 278 D N -2.128 118.268 120.400 -0.006 0.000 2.433 278 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 278 D C 1.423 177.715 176.300 -0.012 0.000 1.114 278 D CA 0.114 54.110 54.000 -0.008 0.000 0.837 278 D CB -0.424 40.373 40.800 -0.004 0.000 0.984 278 D HN 0.219 nan 8.370 nan 0.000 0.505 279 S N 0.793 116.484 115.700 -0.015 0.000 2.387 279 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 279 S C 2.120 176.705 174.600 -0.025 0.000 1.035 279 S CA 1.342 59.531 58.200 -0.018 0.000 1.014 279 S CB -1.055 62.134 63.200 -0.019 0.000 0.836 279 S HN 0.633 nan 8.310 nan 0.000 0.466 280 G N 0.835 109.617 108.800 -0.030 0.000 2.159 280 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 280 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 280 G C 0.014 174.882 174.900 -0.054 0.000 0.977 280 G CA 0.270 45.347 45.100 -0.038 0.000 0.652 280 G HN 0.664 nan 8.290 nan 0.000 0.531 281 Q N -0.756 119.012 119.800 -0.053 0.000 2.697 281 Q HA 0.526 4.866 4.340 -0.000 0.000 0.196 281 Q C 0.661 176.595 176.000 -0.109 0.000 1.121 281 Q CA 0.038 55.802 55.803 -0.065 0.000 1.151 281 Q CB 0.647 29.361 28.738 -0.041 0.000 1.250 281 Q HN 0.392 nan 8.270 nan 0.000 0.658 282 R N -0.634 119.774 120.500 -0.154 0.000 2.637 282 R HA 0.233 4.573 4.340 -0.000 0.000 0.291 282 R C -1.370 174.794 176.300 -0.226 0.000 0.963 282 R CA -0.475 55.428 56.100 -0.329 0.000 0.901 282 R CB 0.791 30.760 30.300 -0.551 0.000 1.160 282 R HN 0.595 nan 8.270 nan 0.000 0.457 283 Y N 1.164 121.419 120.300 -0.074 0.000 3.994 283 Y HA -0.221 4.329 4.550 0.000 0.000 0.236 283 Y C 0.468 176.283 175.900 -0.143 0.000 1.272 283 Y CA -0.091 57.952 58.100 -0.094 0.000 1.940 283 Y CB -2.147 36.278 38.460 -0.059 0.000 1.599 283 Y HN 0.636 nan 8.280 nan 0.000 0.686 284 L N -1.420 119.770 121.223 -0.055 0.000 2.341 284 L HA 0.311 4.651 4.340 -0.000 0.000 0.214 284 L C 1.474 178.130 176.870 -0.358 0.000 1.115 284 L CA 1.050 55.812 54.840 -0.131 0.000 0.820 284 L CB -0.025 41.977 42.059 -0.095 0.000 0.944 284 L HN 0.419 nan 8.230 nan 0.000 0.452 285 A N -1.947 120.603 122.820 -0.450 0.000 2.530 285 A HA 0.515 4.835 4.320 -0.000 0.000 0.288 285 A C -1.346 175.956 177.584 -0.469 0.000 1.172 285 A CA -0.635 50.782 52.037 -1.033 0.000 0.733 285 A CB 0.700 19.300 19.000 -0.666 0.000 1.320 285 A HN 0.006 nan 8.150 nan 0.000 0.419 286 W N 1.110 122.255 121.300 -0.258 0.000 2.112 286 W HA 0.459 5.119 4.660 -0.000 0.000 0.349 286 W C 0.748 177.244 176.519 -0.039 0.000 1.289 286 W CA 0.583 57.916 57.345 -0.020 0.000 1.256 286 W CB 0.634 30.244 29.460 0.252 0.000 1.148 286 W HN 0.966 nan 8.180 nan 0.000 0.590 287 S N -1.073 114.623 115.700 -0.007 0.000 2.671 287 S HA 0.546 5.016 4.470 -0.000 0.000 0.277 287 S C 0.790 175.090 174.600 -0.500 0.000 1.165 287 S CA -0.308 57.846 58.200 -0.076 0.000 0.822 287 S CB 1.220 64.465 63.200 0.076 0.000 1.150 287 S HN 0.622 nan 8.310 nan 0.000 0.479 288 G N 0.291 108.987 108.800 -0.173 0.000 2.606 288 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 288 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 288 G C 0.947 175.765 174.900 -0.137 0.000 1.106 288 G CA 1.600 46.644 45.100 -0.094 0.000 0.745 288 G HN 0.840 nan 8.290 nan 0.000 0.597 289 H N -0.453 118.443 119.070 -0.289 0.000 2.551 289 H HA 0.332 4.888 4.556 0.000 0.000 0.271 289 H C 2.674 177.788 175.328 -0.356 0.000 0.984 289 H CA 0.290 56.188 56.048 -0.250 0.000 1.164 289 H CB 0.257 29.943 29.762 -0.127 0.000 1.437 289 H HN 0.261 nan 8.280 nan 0.000 0.550 290 S N 0.223 115.682 115.700 -0.402 0.000 2.365 290 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 290 S C 2.314 176.787 174.600 -0.211 0.000 1.039 290 S CA 1.337 59.340 58.200 -0.328 0.000 1.033 290 S CB -0.241 62.731 63.200 -0.381 0.000 0.887 290 S HN 0.606 nan 8.310 nan 0.000 0.447 291 A N 0.686 123.354 122.820 -0.253 0.000 2.119 291 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 291 A C 2.066 179.597 177.584 -0.089 0.000 1.152 291 A CA 0.608 52.672 52.037 0.046 0.000 0.708 291 A CB -0.241 18.842 19.000 0.139 0.000 0.805 291 A HN 0.348 nan 8.150 nan 0.000 0.460 292 R N -0.736 119.630 120.500 -0.225 0.000 2.057 292 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 292 R C 2.044 178.195 176.300 -0.249 0.000 1.136 292 R CA 1.439 57.398 56.100 -0.235 0.000 0.952 292 R CB -0.366 29.709 30.300 -0.374 0.000 0.848 292 R HN 0.342 nan 8.270 nan 0.000 0.430 293 V N 0.045 119.660 119.914 -0.499 0.000 2.255 293 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 293 V C 2.347 178.291 176.094 -0.251 0.000 1.051 293 V CA 2.233 64.110 62.300 -0.705 0.000 1.018 293 V CB -0.971 30.458 31.823 -0.656 0.000 0.641 293 V HN 0.610 nan 8.190 nan 0.000 0.445 294 G N -0.715 108.017 108.800 -0.114 0.000 2.446 294 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 294 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 294 G C 1.756 176.701 174.900 0.075 0.000 1.168 294 G CA 1.180 46.300 45.100 0.034 0.000 0.771 294 G HN 0.628 nan 8.290 nan 0.000 0.551 295 A N 1.204 124.005 122.820 -0.031 0.000 1.873 295 A HA 0.315 4.635 4.320 -0.000 0.000 0.215 295 A C 2.865 180.400 177.584 -0.081 0.000 1.186 295 A CA 2.246 54.142 52.037 -0.234 0.000 0.616 295 A CB -1.010 17.634 19.000 -0.594 0.000 0.823 295 A HN 0.883 nan 8.150 nan 0.000 0.442 296 A N 0.219 123.034 122.820 -0.009 0.000 1.881 296 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 296 A C 2.267 179.866 177.584 0.025 0.000 1.215 296 A CA 2.022 54.097 52.037 0.064 0.000 0.648 296 A CB -0.710 18.374 19.000 0.141 0.000 0.832 296 A HN 0.567 nan 8.150 nan 0.000 0.455 297 R N -0.650 119.865 120.500 0.024 0.000 2.103 297 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 297 R C 1.853 178.171 176.300 0.031 0.000 1.132 297 R CA 1.683 57.798 56.100 0.026 0.000 0.925 297 R CB -1.017 29.299 30.300 0.027 0.000 0.842 297 R HN 0.541 nan 8.270 nan 0.000 0.430 298 D N 0.546 120.977 120.400 0.051 0.000 2.200 298 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 298 D C 1.925 178.252 176.300 0.044 0.000 1.008 298 D CA 1.625 55.667 54.000 0.070 0.000 0.872 298 D CB -0.259 40.632 40.800 0.151 0.000 0.923 298 D HN 0.264 nan 8.370 nan 0.000 0.447 299 M N 0.259 119.873 119.600 0.023 0.000 2.117 299 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 299 M C 2.321 178.628 176.300 0.013 0.000 1.065 299 M CA 1.543 56.852 55.300 0.015 0.000 1.114 299 M CB -0.145 32.459 32.600 0.007 0.000 1.361 299 M HN 0.024 nan 8.290 nan 0.000 0.408 300 A N 0.382 123.207 122.820 0.008 0.000 1.851 300 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 300 A C 2.128 179.716 177.584 0.006 0.000 1.195 300 A CA 1.883 53.921 52.037 0.001 0.000 0.622 300 A CB -0.836 18.161 19.000 -0.005 0.000 0.831 300 A HN 0.410 nan 8.150 nan 0.000 0.444 301 R N -0.861 119.647 120.500 0.013 0.000 2.113 301 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 301 R C 2.390 178.699 176.300 0.015 0.000 1.142 301 R CA 1.515 57.624 56.100 0.014 0.000 0.953 301 R CB -0.579 29.733 30.300 0.021 0.000 0.860 301 R HN 0.546 nan 8.270 nan 0.000 0.438 302 A N -0.382 122.450 122.820 0.020 0.000 2.131 302 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 302 A C 1.467 179.059 177.584 0.014 0.000 1.158 302 A CA 1.502 53.551 52.037 0.020 0.000 0.665 302 A CB -0.371 18.645 19.000 0.026 0.000 0.795 302 A HN 0.591 nan 8.150 nan 0.000 0.460 303 G N -2.010 106.796 108.800 0.010 0.000 2.130 303 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 303 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 303 G C 0.104 175.007 174.900 0.005 0.000 0.999 303 G CA -0.045 45.059 45.100 0.006 0.000 0.686 303 G HN 0.851 nan 8.290 nan 0.000 0.515 304 V N 1.466 121.384 119.914 0.007 0.000 2.872 304 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 304 V C 1.499 177.595 176.094 0.003 0.000 1.072 304 V CA 0.471 62.775 62.300 0.007 0.000 1.148 304 V CB 1.393 33.222 31.823 0.010 0.000 0.954 304 V HN 1.210 nan 8.190 nan 0.000 0.490 305 S N 3.946 119.648 115.700 0.004 0.000 2.531 305 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 305 S C 0.937 175.537 174.600 -0.000 0.000 1.305 305 S CA -0.552 57.649 58.200 0.001 0.000 1.058 305 S CB 0.517 63.719 63.200 0.003 0.000 0.899 305 S HN 0.460 nan 8.310 nan 0.000 0.493 306 I N 4.273 124.836 120.570 -0.011 0.000 2.113 306 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 306 I C -0.733 175.383 176.117 -0.003 0.000 1.057 306 I CA 1.627 62.914 61.300 -0.021 0.000 1.314 306 I CB -1.288 36.690 38.000 -0.037 0.000 1.022 306 I HN 0.582 nan 8.210 nan 0.000 0.408 307 P HA -0.226 nan 4.420 nan 0.000 0.216 307 P C 1.603 178.921 177.300 0.030 0.000 1.154 307 P CA 1.745 64.855 63.100 0.015 0.000 0.865 307 P CB -0.026 31.680 31.700 0.010 0.000 0.789 308 E N -1.032 119.183 120.200 0.025 0.000 2.076 308 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 308 E C 2.120 178.752 176.600 0.053 0.000 0.979 308 E CA 0.383 56.803 56.400 0.032 0.000 0.807 308 E CB -0.357 29.355 29.700 0.021 0.000 0.761 308 E HN 0.129 nan 8.360 nan 0.000 0.454 309 I N 0.743 121.341 120.570 0.047 0.000 2.315 309 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 309 I C 2.343 178.567 176.117 0.178 0.000 1.125 309 I CA 1.177 62.521 61.300 0.073 0.000 1.392 309 I CB -0.185 37.825 38.000 0.016 0.000 1.065 309 I HN 0.261 nan 8.210 nan 0.000 0.424 310 M N -0.429 119.265 119.600 0.157 0.000 2.254 310 M HA -0.211 4.269 4.480 -0.000 0.000 0.265 310 M C 2.339 178.816 176.300 0.294 0.000 1.066 310 M CA 1.511 56.992 55.300 0.301 0.000 1.123 310 M CB -0.262 32.435 32.600 0.160 0.000 1.388 310 M HN 0.200 nan 8.290 nan 0.000 0.425 311 Q N 0.575 120.461 119.800 0.143 0.000 2.079 311 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 311 Q C 2.042 178.060 176.000 0.030 0.000 0.974 311 Q CA 1.809 57.652 55.803 0.068 0.000 0.840 311 Q CB -0.124 28.636 28.738 0.037 0.000 0.898 311 Q HN 0.483 nan 8.270 nan 0.000 0.430 312 A N 0.406 123.259 122.820 0.054 0.000 1.903 312 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 312 A C 2.181 179.708 177.584 -0.096 0.000 1.191 312 A CA 1.897 53.933 52.037 -0.001 0.000 0.638 312 A CB -1.360 17.660 19.000 0.033 0.000 0.823 312 A HN 0.602 nan 8.150 nan 0.000 0.451 313 G N -2.685 106.066 108.800 -0.082 0.000 2.985 313 G HA2 0.366 4.326 3.960 -0.000 0.000 0.209 313 G HA3 0.366 4.326 3.960 -0.000 0.000 0.209 313 G C 1.223 175.566 174.900 -0.928 0.000 1.165 313 G CA 0.649 45.226 45.100 -0.871 0.000 0.776 313 G HN 1.718 nan 8.290 nan 0.000 0.541 314 G N -1.138 107.449 108.800 -0.355 0.000 2.155 314 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 314 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 314 G C 0.542 175.334 174.900 -0.180 0.000 0.983 314 G CA 0.085 45.035 45.100 -0.251 0.000 0.676 314 G HN 0.289 nan 8.290 nan 0.000 0.528 315 W N 0.052 121.336 121.300 -0.026 0.000 2.112 315 W HA 0.403 5.063 4.660 0.000 0.000 0.349 315 W C 1.313 177.819 176.519 -0.023 0.000 1.289 315 W CA 0.916 58.247 57.345 -0.025 0.000 1.256 315 W CB 0.237 29.678 29.460 -0.033 0.000 1.148 315 W HN 0.192 nan 8.180 nan 0.000 0.590 316 T N -0.922 113.761 114.554 0.214 0.000 3.084 316 T HA 0.058 4.408 4.350 -0.000 0.000 0.270 316 T C 0.089 174.844 174.700 0.092 0.000 1.008 316 T CA -0.164 62.005 62.100 0.115 0.000 0.900 316 T CB 0.142 69.051 68.868 0.069 0.000 1.084 316 T HN 0.217 nan 8.240 nan 0.000 0.538 317 N N 0.500 119.266 118.700 0.109 0.000 3.038 317 N HA 0.510 5.250 4.740 -0.000 0.000 0.307 317 N C 0.500 175.981 175.510 -0.047 0.000 1.441 317 N CA -0.484 52.581 53.050 0.026 0.000 0.772 317 N CB 1.947 40.444 38.487 0.017 0.000 1.651 317 N HN -0.074 nan 8.380 nan 0.000 0.593 318 V N -1.552 118.303 119.914 -0.099 0.000 3.556 318 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 318 V C 0.593 176.548 176.094 -0.232 0.000 1.422 318 V CA 0.131 62.332 62.300 -0.164 0.000 1.038 318 V CB -0.114 31.644 31.823 -0.110 0.000 0.850 318 V HN 0.449 nan 8.190 nan 0.000 0.437 319 N N 2.171 120.739 118.700 -0.220 0.000 2.173 319 N HA 0.055 4.795 4.740 -0.000 0.000 0.184 319 N C 1.817 177.116 175.510 -0.351 0.000 1.025 319 N CA 1.924 54.835 53.050 -0.231 0.000 0.852 319 N CB -0.417 37.978 38.487 -0.152 0.000 0.998 319 N HN 0.426 nan 8.380 nan 0.000 0.427 320 I N 1.205 121.502 120.570 -0.455 0.000 2.091 320 I HA -0.234 3.936 4.170 -0.000 0.000 0.239 320 I C 2.086 177.649 176.117 -0.922 0.000 1.061 320 I CA 1.158 62.044 61.300 -0.691 0.000 1.317 320 I CB -1.272 36.306 38.000 -0.704 0.000 1.031 320 I HN -0.076 nan 8.210 nan 0.000 0.401 321 V N 0.684 120.011 119.914 -0.979 0.000 2.277 321 V HA -0.354 3.766 4.120 -0.000 0.000 0.253 321 V C 2.664 178.493 176.094 -0.443 0.000 1.067 321 V CA 2.086 63.904 62.300 -0.802 0.000 1.047 321 V CB -0.915 30.471 31.823 -0.728 0.000 0.649 321 V HN 0.335 nan 8.190 nan 0.000 0.447 322 M N 0.248 119.630 119.600 -0.363 0.000 2.080 322 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 322 M C 2.066 178.247 176.300 -0.199 0.000 1.068 322 M CA 1.569 56.733 55.300 -0.226 0.000 1.109 322 M CB -1.902 30.587 32.600 -0.186 0.000 1.342 322 M HN 0.434 nan 8.290 nan 0.000 0.405 323 N N -0.072 118.463 118.700 -0.275 0.000 2.069 323 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 323 N C 1.396 176.859 175.510 -0.079 0.000 1.031 323 N CA 1.329 54.255 53.050 -0.206 0.000 0.852 323 N CB -0.365 37.950 38.487 -0.287 0.000 1.018 323 N HN 0.321 nan 8.380 nan 0.000 0.423 324 Y N 0.318 120.541 120.300 -0.127 0.000 2.736 324 Y HA 0.035 4.585 4.550 -0.000 0.000 0.298 324 Y C 0.314 176.165 175.900 -0.081 0.000 1.156 324 Y CA 0.115 58.154 58.100 -0.102 0.000 1.384 324 Y CB -0.793 37.596 38.460 -0.118 0.000 0.976 324 Y HN 0.072 nan 8.280 nan 0.000 0.556 325 I N -0.986 119.607 120.570 0.037 0.000 2.447 325 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 325 I C 0.421 176.534 176.117 -0.007 0.000 1.023 325 I CA -0.579 60.726 61.300 0.008 0.000 1.083 325 I CB 2.341 40.330 38.000 -0.018 0.000 1.245 325 I HN -0.220 nan 8.210 nan 0.000 0.434 326 R N 3.441 123.942 120.500 0.001 0.000 4.485 326 R HA 0.222 4.562 4.340 -0.000 0.000 0.062 326 R C -0.394 175.904 176.300 -0.003 0.000 0.733 326 R CA 0.024 56.121 56.100 -0.005 0.000 1.826 326 R CB 0.481 30.776 30.300 -0.008 0.000 1.459 326 R HN 0.855 nan 8.270 nan 0.000 0.422 333 G N 0.842 109.641 108.800 -0.001 0.000 2.356 333 G HA2 0.217 4.177 3.960 -0.000 0.000 0.233 333 G HA3 0.217 4.177 3.960 -0.000 0.000 0.233 333 G C 0.875 175.774 174.900 -0.002 0.000 1.105 333 G CA 0.821 45.921 45.100 -0.001 0.000 0.861 333 G HN 1.436 nan 8.290 nan 0.000 0.493 334 A N -0.378 122.441 122.820 -0.002 0.000 2.019 334 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 334 A C 2.458 180.041 177.584 -0.003 0.000 1.164 334 A CA 2.214 54.249 52.037 -0.003 0.000 0.644 334 A CB -0.222 18.776 19.000 -0.003 0.000 0.805 334 A HN 0.537 nan 8.150 nan 0.000 0.449 335 M N -0.252 119.347 119.600 -0.003 0.000 2.081 335 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 335 M C 2.291 178.589 176.300 -0.002 0.000 1.075 335 M CA 1.562 56.860 55.300 -0.003 0.000 1.133 335 M CB -1.402 31.196 32.600 -0.003 0.000 1.330 335 M HN 0.300 nan 8.290 nan 0.000 0.414 336 V N 0.320 120.233 119.914 -0.002 0.000 2.324 336 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 336 V C 2.237 178.331 176.094 -0.001 0.000 1.060 336 V CA 1.493 63.792 62.300 -0.001 0.000 1.042 336 V CB -1.261 30.562 31.823 -0.001 0.000 0.650 336 V HN 0.359 nan 8.190 nan 0.000 0.450 337 R N -0.321 120.178 120.500 -0.001 0.000 2.316 337 R HA 0.129 4.469 4.340 -0.000 0.000 0.202 337 R C 1.769 178.068 176.300 -0.001 0.000 1.029 337 R CA 0.566 56.665 56.100 -0.001 0.000 1.018 337 R CB -0.704 29.596 30.300 -0.001 0.000 0.888 337 R HN 0.418 nan 8.270 nan 0.000 0.471 338 L N -0.055 121.167 121.223 -0.002 0.000 2.515 338 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 338 L C 1.099 177.968 176.870 -0.002 0.000 1.079 338 L CA 1.052 55.891 54.840 -0.002 0.000 0.857 338 L CB 0.056 42.113 42.059 -0.002 0.000 1.050 338 L HN -0.018 nan 8.230 nan 0.000 0.476 339 L N -2.011 119.211 121.223 -0.002 0.000 2.848 339 L HA 0.348 4.688 4.340 -0.000 0.000 0.240 339 L C 0.360 177.230 176.870 -0.001 0.000 1.232 339 L CA 0.167 55.007 54.840 -0.001 0.000 1.031 339 L CB -0.194 41.864 42.059 -0.002 0.000 1.338 339 L HN 0.028 nan 8.230 nan 0.000 0.509 340 E N 0.572 120.772 120.200 -0.001 0.000 3.105 340 E HA 0.031 4.381 4.350 -0.000 0.000 0.198 340 E C -0.254 176.345 176.600 -0.001 0.000 0.976 340 E CA -0.353 56.047 56.400 -0.001 0.000 1.219 340 E CB 0.484 30.184 29.700 -0.001 0.000 1.081 340 E HN 0.461 nan 8.360 nan 0.000 0.464 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683