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 1iu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSDDRVTPPA EPLDRMPDPY RPSYGRAETV VNNYIRKWQQ VYSHRDGRKQ DATA SEQUENCE QMTEEQREWL SYGCVGVTWV NSGQYPTNRL AFASFDEDRF KNELKNGRPR DATA SEQUENCE SGETRAEFEG RVAKESFDEE KGFQRAREVA SVMNRALENA HDESAYLDNL DATA SEQUENCE KKELANGNDA LRNEDARSPF YSALRNTPSF KERNGGNHDP SRMKAVIYSK DATA SEQUENCE HFWSGQDRSS SADKRKYGDP DAFRPAPGTG LVDMSRDRNI PRSPTSPGEG DATA SEQUENCE FVNFDYGWFG AQTEADADKT VWTHGNHYHA PNGSLGAMHV YESKFRNWSE DATA SEQUENCE GYSDFDRGAY VITFIPKSWN TAPDKVKQGW P 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 0.000 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 S N -0.065 115.629 115.700 -0.009 0.000 2.382 2 S HA -0.136 4.061 4.470 -0.455 0.000 0.228 2 S C 1.280 175.868 174.600 -0.021 0.000 1.027 2 S CA 0.879 59.066 58.200 -0.022 0.000 0.991 2 S CB 0.206 63.386 63.200 -0.033 0.000 0.823 2 S HN 0.285 nan 8.310 nan 0.000 0.469 3 D N 1.378 121.780 120.400 0.003 0.000 2.319 3 D HA 0.101 4.467 4.640 -0.455 0.000 0.230 3 D C -0.558 175.842 176.300 0.167 0.000 1.094 3 D CA 0.051 54.080 54.000 0.049 0.000 0.856 3 D CB -0.303 40.527 40.800 0.050 0.000 0.915 3 D HN 0.226 nan 8.370 nan 0.000 0.517 4 D N 0.957 121.409 120.400 0.086 0.000 2.487 4 D HA -0.072 4.295 4.640 -0.455 0.000 0.243 4 D C 0.775 177.159 176.300 0.141 0.000 1.154 4 D CA 0.166 54.220 54.000 0.091 0.000 0.876 4 D CB 0.494 41.314 40.800 0.034 0.000 1.161 4 D HN 0.044 nan 8.370 nan 0.000 0.478 5 R N 2.210 122.823 120.500 0.188 0.000 2.522 5 R HA 0.169 4.235 4.340 -0.455 0.000 0.284 5 R C -0.578 175.774 176.300 0.088 0.000 1.032 5 R CA -0.228 55.993 56.100 0.201 0.000 1.049 5 R CB 0.378 30.707 30.300 0.048 0.000 0.956 5 R HN 0.307 nan 8.270 nan 0.000 0.422 6 V N 2.181 122.167 119.914 0.120 0.000 2.715 6 V HA 0.460 4.307 4.120 -0.455 0.000 0.310 6 V C -0.198 175.997 176.094 0.168 0.000 1.054 6 V CA -0.543 61.824 62.300 0.111 0.000 0.928 6 V CB 1.863 33.727 31.823 0.069 0.000 1.007 6 V HN 0.916 nan 8.190 nan 0.000 0.437 7 T N 4.585 119.185 114.554 0.076 0.000 2.832 7 T HA 0.568 4.645 4.350 -0.455 0.000 0.296 7 T C -2.370 172.342 174.700 0.020 0.000 0.968 7 T CA -1.409 60.708 62.100 0.029 0.000 1.107 7 T CB 0.932 69.783 68.868 -0.029 0.000 0.916 7 T HN 0.817 nan 8.240 nan 0.000 0.517 8 P HA 0.185 nan 4.420 nan 0.000 0.264 8 P C -2.338 174.911 177.300 -0.085 0.000 1.183 8 P CA -1.051 61.990 63.100 -0.098 0.000 0.763 8 P CB -0.359 31.196 31.700 -0.241 0.000 0.807 9 P HA 0.054 nan 4.420 nan 0.000 0.272 9 P C -0.633 176.614 177.300 -0.089 0.000 1.230 9 P CA -0.217 62.846 63.100 -0.063 0.000 0.788 9 P CB 0.503 32.179 31.700 -0.039 0.000 0.949 10 A N 2.627 125.394 122.820 -0.089 0.000 2.484 10 A HA 0.105 4.152 4.320 -0.455 0.000 0.268 10 A C 0.617 178.146 177.584 -0.092 0.000 1.114 10 A CA -0.230 51.746 52.037 -0.102 0.000 0.780 10 A CB -0.496 18.447 19.000 -0.094 0.000 1.061 10 A HN 0.426 nan 8.150 nan 0.000 0.505 11 E N 3.394 123.532 120.200 -0.104 0.000 2.344 11 E HA 0.193 4.270 4.350 -0.455 0.000 0.270 11 E C -2.418 174.131 176.600 -0.085 0.000 1.021 11 E CA -1.912 54.432 56.400 -0.094 0.000 0.887 11 E CB -0.090 29.546 29.700 -0.107 0.000 0.997 11 E HN 0.382 nan 8.360 nan 0.000 0.429 12 P HA -0.123 nan 4.420 nan 0.000 0.261 12 P C 0.828 178.083 177.300 -0.075 0.000 1.165 12 P CA 0.317 63.376 63.100 -0.069 0.000 0.759 12 P CB 0.261 31.925 31.700 -0.060 0.000 0.772 13 L N 2.454 123.635 121.223 -0.071 0.000 2.552 13 L HA -0.028 4.038 4.340 -0.455 0.000 0.227 13 L C 1.455 178.277 176.870 -0.080 0.000 1.146 13 L CA 1.275 56.068 54.840 -0.079 0.000 0.858 13 L CB -1.026 40.983 42.059 -0.082 0.000 0.969 13 L HN 0.245 nan 8.230 nan 0.000 0.451 14 D N 1.543 121.904 120.400 -0.065 0.000 2.144 14 D HA -0.226 4.141 4.640 -0.455 0.000 0.200 14 D C 0.914 177.180 176.300 -0.057 0.000 0.978 14 D CA 0.831 54.799 54.000 -0.053 0.000 0.833 14 D CB -0.432 40.344 40.800 -0.041 0.000 0.961 14 D HN 0.654 nan 8.370 nan 0.000 0.470 15 R N 0.716 121.174 120.500 -0.071 0.000 2.347 15 R HA 0.223 4.290 4.340 -0.455 0.000 0.304 15 R C 0.560 176.785 176.300 -0.125 0.000 1.072 15 R CA -0.747 55.306 56.100 -0.079 0.000 0.980 15 R CB 0.625 30.879 30.300 -0.076 0.000 0.986 15 R HN -0.137 nan 8.270 nan 0.000 0.448 16 M N 3.417 122.952 119.600 -0.107 0.000 2.245 16 M HA 0.140 4.347 4.480 -0.455 0.000 0.312 16 M C -1.858 174.247 176.300 -0.326 0.000 1.070 16 M CA -2.248 52.929 55.300 -0.204 0.000 1.162 16 M CB -0.645 31.938 32.600 -0.028 0.000 1.448 16 M HN 0.576 nan 8.290 nan 0.000 0.446 17 P HA 0.217 nan 4.420 nan 0.000 0.276 17 P C -0.912 176.172 177.300 -0.360 0.000 1.261 17 P CA -0.360 62.398 63.100 -0.569 0.000 0.800 17 P CB 0.555 31.777 31.700 -0.795 0.000 1.066 18 D N 0.317 120.652 120.400 -0.108 0.000 2.312 18 D HA 0.268 4.634 4.640 -0.455 0.000 0.248 18 D C -2.152 174.306 176.300 0.263 0.000 1.086 18 D CA -1.500 52.543 54.000 0.072 0.000 0.948 18 D CB -0.760 40.079 40.800 0.065 0.000 1.162 18 D HN 0.167 nan 8.370 nan 0.000 0.446 19 P HA 0.033 nan 4.420 nan 0.000 0.258 19 P C -1.015 176.502 177.300 0.361 0.000 1.187 19 P CA 0.554 63.843 63.100 0.315 0.000 0.767 19 P CB -0.374 31.442 31.700 0.193 0.000 0.770 20 Y N 1.804 122.218 120.300 0.190 0.000 2.605 20 Y HA 0.848 5.116 4.550 -0.471 0.000 0.343 20 Y C -0.377 175.599 175.900 0.126 0.000 1.036 20 Y CA -1.507 56.672 58.100 0.133 0.000 1.065 20 Y CB 2.007 40.532 38.460 0.110 0.000 1.288 20 Y HN 0.249 nan 8.280 nan 0.000 0.481 21 R N 1.182 121.820 120.500 0.230 0.000 2.626 21 R HA 0.482 4.549 4.340 -0.455 0.000 0.274 21 R C -3.571 172.815 176.300 0.142 0.000 1.031 21 R CA -1.803 54.355 56.100 0.097 0.000 0.898 21 R CB 1.829 32.158 30.300 0.049 0.000 1.222 21 R HN 0.609 nan 8.270 nan 0.000 0.455 22 P HA 0.061 nan 4.420 nan 0.000 0.268 22 P C -0.618 176.707 177.300 0.041 0.000 1.204 22 P CA -0.082 63.091 63.100 0.123 0.000 0.768 22 P CB 1.035 32.814 31.700 0.130 0.000 0.842 23 S N 2.743 118.477 115.700 0.056 0.000 2.456 23 S HA 0.363 4.560 4.470 -0.455 0.000 0.316 23 S C -0.589 174.020 174.600 0.015 0.000 1.089 23 S CA -0.438 57.726 58.200 -0.060 0.000 1.101 23 S CB -0.400 62.803 63.200 0.005 0.000 0.995 23 S HN 0.343 nan 8.310 nan 0.000 0.468 24 Y N 2.760 123.129 120.300 0.116 0.000 3.054 24 Y HA -0.288 3.990 4.550 -0.453 0.000 0.210 24 Y C 1.599 177.580 175.900 0.134 0.000 1.212 24 Y CA 1.287 59.454 58.100 0.113 0.000 1.118 24 Y CB -1.815 36.702 38.460 0.095 0.000 1.292 24 Y HN 1.207 nan 8.280 nan 0.000 0.533 25 G N -1.210 107.729 108.800 0.231 0.000 2.284 25 G HA2 -0.342 3.345 3.960 -0.455 0.000 0.247 25 G HA3 -0.342 3.345 3.960 -0.455 0.000 0.247 25 G C 0.534 175.598 174.900 0.274 0.000 1.012 25 G CA 0.192 45.439 45.100 0.245 0.000 0.618 25 G HN 0.513 nan 8.290 nan 0.000 0.521 26 R N 0.711 121.380 120.500 0.282 0.000 2.540 26 R HA 0.771 4.838 4.340 -0.455 0.000 0.287 26 R C 0.149 176.609 176.300 0.267 0.000 0.980 26 R CA 0.210 56.505 56.100 0.325 0.000 0.966 26 R CB 1.747 32.283 30.300 0.394 0.000 1.106 26 R HN 0.605 nan 8.270 nan 0.000 0.480 27 A N 1.576 124.567 122.820 0.285 0.000 2.435 27 A HA 0.715 4.762 4.320 -0.455 0.000 0.296 27 A C -1.345 176.288 177.584 0.082 0.000 1.147 27 A CA -0.638 51.559 52.037 0.268 0.000 0.775 27 A CB 1.719 20.986 19.000 0.444 0.000 1.340 27 A HN 0.768 nan 8.150 nan 0.000 0.427 28 E N -0.915 119.223 120.200 -0.102 0.000 2.388 28 E HA 0.678 4.755 4.350 -0.455 0.000 0.281 28 E C -0.873 175.268 176.600 -0.765 0.000 1.046 28 E CA -0.285 55.774 56.400 -0.569 0.000 0.825 28 E CB 1.377 30.368 29.700 -1.182 0.000 1.243 28 E HN 0.831 nan 8.360 nan 0.000 0.438 29 T N 0.386 114.514 114.554 -0.710 0.000 2.840 29 T HA 0.492 4.569 4.350 -0.455 0.000 0.317 29 T C -0.790 173.593 174.700 -0.527 0.000 1.401 29 T CA -0.296 61.413 62.100 -0.651 0.000 1.028 29 T CB 1.059 69.392 68.868 -0.892 0.000 1.317 29 T HN 0.952 nan 8.240 nan 0.000 0.495 30 V N 2.954 122.486 119.914 -0.638 0.000 3.139 30 V HA 0.156 4.002 4.120 -0.455 0.000 0.307 30 V C 2.272 178.175 176.094 -0.318 0.000 1.095 30 V CA 0.270 62.105 62.300 -0.774 0.000 1.160 30 V CB -0.107 31.416 31.823 -0.501 0.000 1.003 30 V HN 0.850 nan 8.190 nan 0.000 0.489 31 V N 0.643 120.433 119.914 -0.206 0.000 2.546 31 V HA -0.249 3.598 4.120 -0.455 0.000 0.254 31 V C 2.111 178.141 176.094 -0.107 0.000 1.076 31 V CA 2.238 64.458 62.300 -0.133 0.000 1.087 31 V CB -1.530 30.126 31.823 -0.278 0.000 0.674 31 V HN 0.958 nan 8.190 nan 0.000 0.470 32 N N 1.119 119.741 118.700 -0.129 0.000 2.058 32 N HA -0.210 4.257 4.740 -0.455 0.000 0.191 32 N C 1.937 177.384 175.510 -0.106 0.000 1.037 32 N CA 1.768 54.751 53.050 -0.112 0.000 0.848 32 N CB -0.630 37.807 38.487 -0.084 0.000 1.021 32 N HN 0.639 nan 8.380 nan 0.000 0.422 33 N N 0.385 119.020 118.700 -0.108 0.000 2.149 33 N HA -0.208 4.259 4.740 -0.455 0.000 0.188 33 N C 1.726 177.196 175.510 -0.068 0.000 1.019 33 N CA 0.908 53.894 53.050 -0.106 0.000 0.857 33 N CB -0.092 38.326 38.487 -0.115 0.000 0.997 33 N HN 0.244 nan 8.380 nan 0.000 0.426 34 Y N 1.865 122.098 120.300 -0.112 0.000 2.163 34 Y HA -0.065 4.238 4.550 -0.412 0.000 0.288 34 Y C 2.246 178.160 175.900 0.024 0.000 1.136 34 Y CA 1.221 59.317 58.100 -0.007 0.000 1.147 34 Y CB -0.387 38.069 38.460 -0.006 0.000 0.987 34 Y HN 0.024 nan 8.280 nan 0.000 0.509 35 I N 0.175 120.670 120.570 -0.125 0.000 2.145 35 I HA -0.439 3.458 4.170 -0.455 0.000 0.244 35 I C 2.434 178.459 176.117 -0.154 0.000 1.075 35 I CA 1.892 63.081 61.300 -0.185 0.000 1.332 35 I CB -0.548 37.343 38.000 -0.182 0.000 1.033 35 I HN 0.214 nan 8.210 nan 0.000 0.410 36 R N 0.832 121.221 120.500 -0.185 0.000 2.112 36 R HA -0.264 3.803 4.340 -0.455 0.000 0.242 36 R C 2.358 178.464 176.300 -0.323 0.000 1.137 36 R CA 1.952 57.911 56.100 -0.235 0.000 0.944 36 R CB -0.566 29.574 30.300 -0.268 0.000 0.857 36 R HN 0.390 nan 8.270 nan 0.000 0.435 37 K N 0.220 120.374 120.400 -0.409 0.000 2.002 37 K HA -0.231 3.816 4.320 -0.455 0.000 0.209 37 K C 1.984 178.357 176.600 -0.378 0.000 1.048 37 K CA 1.712 57.700 56.287 -0.498 0.000 0.930 37 K CB -0.340 31.963 32.500 -0.328 0.000 0.714 37 K HN 0.215 nan 8.250 nan 0.000 0.438 38 W N 2.045 122.986 121.300 -0.598 0.000 2.277 38 W HA -0.336 4.036 4.660 -0.480 0.000 0.327 38 W C 2.119 178.462 176.519 -0.292 0.000 1.284 38 W CA 2.570 59.683 57.345 -0.387 0.000 1.277 38 W CB -0.238 28.971 29.460 -0.418 0.000 1.141 38 W HN 0.304 nan 8.180 nan 0.000 0.482 39 Q N -1.002 118.895 119.800 0.161 0.000 2.234 39 Q HA -0.265 3.802 4.340 -0.455 0.000 0.206 39 Q C 2.055 177.897 176.000 -0.263 0.000 0.980 39 Q CA 1.322 57.097 55.803 -0.046 0.000 0.869 39 Q CB -0.375 28.361 28.738 -0.002 0.000 0.912 39 Q HN 0.403 nan 8.270 nan 0.000 0.436 40 Q N -0.505 119.136 119.800 -0.264 0.000 2.269 40 Q HA -0.035 4.032 4.340 -0.455 0.000 0.201 40 Q C 2.050 177.941 176.000 -0.183 0.000 0.946 40 Q CA 1.282 56.965 55.803 -0.201 0.000 0.877 40 Q CB 0.443 29.133 28.738 -0.080 0.000 0.963 40 Q HN 0.470 nan 8.270 nan 0.000 0.472 41 V N -4.861 114.835 119.914 -0.364 0.000 3.350 41 V HA 0.163 4.010 4.120 -0.455 0.000 0.246 41 V C 1.204 177.087 176.094 -0.353 0.000 1.363 41 V CA 0.078 62.170 62.300 -0.347 0.000 1.162 41 V CB -0.508 30.972 31.823 -0.572 0.000 0.947 41 V HN 0.131 nan 8.190 nan 0.000 0.454 42 Y N 1.864 121.940 120.300 -0.375 0.000 2.467 42 Y HA 0.298 4.613 4.550 -0.392 0.000 0.250 42 Y C 2.442 177.851 175.900 -0.819 0.000 1.155 42 Y CA 0.390 58.150 58.100 -0.567 0.000 1.249 42 Y CB 0.602 38.577 38.460 -0.809 0.000 1.146 42 Y HN 0.352 nan 8.280 nan 0.000 0.524 43 S N -1.326 113.915 115.700 -0.766 0.000 2.575 43 S HA 0.016 4.213 4.470 -0.455 0.000 0.215 43 S C 0.207 174.563 174.600 -0.406 0.000 0.966 43 S CA -0.357 57.300 58.200 -0.903 0.000 0.911 43 S CB -0.691 62.065 63.200 -0.740 0.000 0.780 43 S HN 0.326 nan 8.310 nan 0.000 0.514 44 H N 1.905 120.816 119.070 -0.265 0.000 2.886 44 H HA 0.277 4.559 4.556 -0.456 0.000 0.329 44 H C -0.223 175.059 175.328 -0.076 0.000 1.044 44 H CA 0.083 56.053 56.048 -0.130 0.000 1.456 44 H CB 0.381 30.097 29.762 -0.077 0.000 1.464 44 H HN 0.225 nan 8.280 nan 0.000 0.573 45 R N 2.524 123.057 120.500 0.056 0.000 2.310 45 R HA 0.099 4.165 4.340 -0.455 0.000 0.324 45 R C -0.456 175.911 176.300 0.111 0.000 0.955 45 R CA -0.557 55.599 56.100 0.093 0.000 0.830 45 R CB 0.771 31.089 30.300 0.029 0.000 1.154 45 R HN 0.717 nan 8.270 nan 0.000 0.458 46 D N 2.842 123.324 120.400 0.137 0.000 2.718 46 D HA -0.164 4.203 4.640 -0.455 0.000 0.242 46 D C 0.794 177.143 176.300 0.082 0.000 1.123 46 D CA 1.480 55.539 54.000 0.098 0.000 0.690 46 D CB -0.859 39.988 40.800 0.079 0.000 1.059 46 D HN 1.045 nan 8.370 nan 0.000 0.429 47 G N -0.023 108.829 108.800 0.087 0.000 2.196 47 G HA2 -0.384 3.303 3.960 -0.455 0.000 0.268 47 G HA3 -0.384 3.303 3.960 -0.455 0.000 0.268 47 G C 0.262 175.270 174.900 0.180 0.000 0.975 47 G CA 0.668 45.812 45.100 0.074 0.000 0.648 47 G HN 0.397 nan 8.290 nan 0.000 0.538 48 R N 0.746 121.339 120.500 0.155 0.000 2.288 48 R HA 0.346 4.413 4.340 -0.455 0.000 0.326 48 R C 0.718 177.006 176.300 -0.020 0.000 0.959 48 R CA -0.518 55.630 56.100 0.081 0.000 0.834 48 R CB 1.083 31.404 30.300 0.034 0.000 1.157 48 R HN 0.723 nan 8.270 nan 0.000 0.470 49 K N 2.787 123.099 120.400 -0.145 0.000 2.319 49 K HA 0.153 4.200 4.320 -0.455 0.000 0.265 49 K C -0.299 176.157 176.600 -0.240 0.000 1.000 49 K CA -0.189 55.847 56.287 -0.418 0.000 0.943 49 K CB 1.013 33.137 32.500 -0.627 0.000 0.950 49 K HN 0.619 nan 8.250 nan 0.000 0.485 50 Q N 0.749 120.401 119.800 -0.246 0.000 2.630 50 Q HA 0.186 4.252 4.340 -0.455 0.000 0.295 50 Q C -1.194 174.774 176.000 -0.053 0.000 0.944 50 Q CA -1.164 54.564 55.803 -0.124 0.000 0.766 50 Q CB 0.921 29.606 28.738 -0.090 0.000 1.471 50 Q HN 0.624 nan 8.270 nan 0.000 0.416 51 Q N 0.637 120.416 119.800 -0.035 0.000 2.392 51 Q HA 0.220 4.287 4.340 -0.455 0.000 0.262 51 Q C -0.460 175.552 176.000 0.020 0.000 1.003 51 Q CA 0.099 55.895 55.803 -0.012 0.000 0.888 51 Q CB 0.858 29.558 28.738 -0.062 0.000 1.260 51 Q HN 0.495 nan 8.270 nan 0.000 0.435 52 M N 2.347 121.932 119.600 -0.025 0.000 2.251 52 M HA 0.026 4.233 4.480 -0.455 0.000 0.346 52 M C -0.478 175.676 176.300 -0.245 0.000 1.499 52 M CA 0.143 55.304 55.300 -0.231 0.000 1.128 52 M CB 0.397 32.710 32.600 -0.478 0.000 1.809 52 M HN 0.579 nan 8.290 nan 0.000 0.464 53 T N 3.760 118.152 114.554 -0.270 0.000 2.906 53 T HA -0.100 3.977 4.350 -0.455 0.000 0.329 53 T C 1.101 175.605 174.700 -0.326 0.000 1.091 53 T CA -0.097 61.831 62.100 -0.287 0.000 1.127 53 T CB 0.605 69.269 68.868 -0.341 0.000 1.035 53 T HN 0.739 nan 8.240 nan 0.000 0.547 54 E N 1.503 121.544 120.200 -0.265 0.000 2.045 54 E HA -0.242 3.835 4.350 -0.455 0.000 0.212 54 E C 2.073 178.446 176.600 -0.378 0.000 1.039 54 E CA 2.273 58.516 56.400 -0.263 0.000 0.860 54 E CB -0.209 29.376 29.700 -0.191 0.000 0.776 54 E HN 0.824 nan 8.360 nan 0.000 0.467 55 E N -0.262 119.662 120.200 -0.460 0.000 2.065 55 E HA -0.333 3.743 4.350 -0.455 0.000 0.201 55 E C 2.282 178.132 176.600 -1.251 0.000 1.016 55 E CA 1.763 57.703 56.400 -0.767 0.000 0.818 55 E CB -0.186 29.062 29.700 -0.753 0.000 0.749 55 E HN 0.341 nan 8.360 nan 0.000 0.453 56 Q N -0.107 119.041 119.800 -1.086 0.000 2.077 56 Q HA -0.234 3.833 4.340 -0.455 0.000 0.206 56 Q C 2.333 177.940 176.000 -0.655 0.000 0.989 56 Q CA 1.694 56.914 55.803 -0.972 0.000 0.853 56 Q CB -0.043 28.274 28.738 -0.702 0.000 0.907 56 Q HN 0.203 nan 8.270 nan 0.000 0.418 57 R N 0.133 120.322 120.500 -0.519 0.000 2.091 57 R HA -0.176 3.891 4.340 -0.455 0.000 0.238 57 R C 2.076 178.218 176.300 -0.264 0.000 1.136 57 R CA 1.731 57.610 56.100 -0.369 0.000 0.959 57 R CB -0.090 30.033 30.300 -0.296 0.000 0.856 57 R HN 0.407 nan 8.270 nan 0.000 0.437 58 E N -0.664 119.369 120.200 -0.278 0.000 2.077 58 E HA -0.220 3.856 4.350 -0.455 0.000 0.193 58 E C 1.757 178.417 176.600 0.100 0.000 0.989 58 E CA 1.097 57.438 56.400 -0.098 0.000 0.800 58 E CB -0.137 29.497 29.700 -0.109 0.000 0.746 58 E HN 0.406 nan 8.360 nan 0.000 0.452 59 W N 0.932 122.019 121.300 -0.356 0.000 2.379 59 W HA -0.080 4.307 4.660 -0.455 0.000 0.307 59 W C 2.209 178.655 176.519 -0.122 0.000 1.200 59 W CA 0.068 57.026 57.345 -0.645 0.000 1.297 59 W CB -1.313 27.297 29.460 -1.417 0.000 1.140 59 W HN 0.143 nan 8.180 nan 0.000 0.507 60 L N 1.743 122.982 121.223 0.027 0.000 2.021 60 L HA -0.271 3.796 4.340 -0.455 0.000 0.215 60 L C 2.527 179.468 176.870 0.118 0.000 1.074 60 L CA 2.773 57.620 54.840 0.012 0.000 0.760 60 L CB -1.495 40.469 42.059 -0.158 0.000 0.889 60 L HN 0.063 nan 8.230 nan 0.000 0.433 61 S N -2.292 113.466 115.700 0.096 0.000 2.571 61 S HA -0.208 3.988 4.470 -0.455 0.000 0.245 61 S C 1.694 176.395 174.600 0.169 0.000 0.976 61 S CA 0.822 59.080 58.200 0.096 0.000 0.954 61 S CB -1.074 62.140 63.200 0.022 0.000 0.756 61 S HN 0.625 nan 8.310 nan 0.000 0.535 62 Y N 2.121 122.586 120.300 0.274 0.000 2.529 62 Y HA 0.363 4.639 4.550 -0.458 0.000 0.290 62 Y C 1.897 178.026 175.900 0.382 0.000 1.177 62 Y CA 0.210 58.528 58.100 0.363 0.000 1.305 62 Y CB -0.061 38.667 38.460 0.447 0.000 1.047 62 Y HN 0.600 nan 8.280 nan 0.000 0.522 63 G N -0.558 108.489 108.800 0.412 0.000 2.501 63 G HA2 -0.301 3.386 3.960 -0.455 0.000 0.213 63 G HA3 -0.301 3.386 3.960 -0.455 0.000 0.213 63 G C 1.091 176.193 174.900 0.336 0.000 1.158 63 G CA -0.494 44.823 45.100 0.361 0.000 1.079 63 G HN 0.233 nan 8.290 nan 0.000 0.586 64 C N -0.459 119.078 119.300 0.396 0.000 2.347 64 C HA -0.057 4.130 4.460 -0.455 0.000 0.270 64 C C 2.822 178.075 174.990 0.439 0.000 1.145 64 C CA 2.050 61.362 59.018 0.489 0.000 1.802 64 C CB -1.806 26.311 27.740 0.628 0.000 2.084 64 C HN 1.240 nan 8.230 nan 0.000 0.446 65 V N 2.006 122.146 119.914 0.378 0.000 2.515 65 V HA 0.042 3.889 4.120 -0.455 0.000 0.250 65 V C 2.534 178.604 176.094 -0.041 0.000 1.058 65 V CA 2.326 64.584 62.300 -0.070 0.000 1.064 65 V CB -1.066 30.544 31.823 -0.355 0.000 0.675 65 V HN 0.627 nan 8.190 nan 0.000 0.461 66 G N -0.671 108.240 108.800 0.184 0.000 2.479 66 G HA2 -0.220 3.466 3.960 -0.455 0.000 0.220 66 G HA3 -0.220 3.466 3.960 -0.455 0.000 0.220 66 G C 1.684 176.626 174.900 0.071 0.000 1.115 66 G CA 1.341 46.571 45.100 0.216 0.000 0.757 66 G HN 0.616 nan 8.290 nan 0.000 0.560 67 V N -0.196 119.724 119.914 0.011 0.000 2.599 67 V HA -0.031 3.816 4.120 -0.455 0.000 0.245 67 V C 2.658 178.583 176.094 -0.282 0.000 1.046 67 V CA 2.530 64.779 62.300 -0.084 0.000 1.065 67 V CB -0.643 31.176 31.823 -0.007 0.000 0.703 67 V HN 0.291 nan 8.190 nan 0.000 0.464 68 T N -0.033 114.405 114.554 -0.192 0.000 2.580 68 T HA -0.256 3.820 4.350 -0.455 0.000 0.265 68 T C 1.343 175.856 174.700 -0.312 0.000 1.063 68 T CA 2.328 64.240 62.100 -0.313 0.000 1.170 68 T CB -0.641 67.998 68.868 -0.382 0.000 0.863 68 T HN 0.723 nan 8.240 nan 0.000 0.418 69 W N 2.601 123.578 121.300 -0.538 0.000 2.284 69 W HA -0.280 4.109 4.660 -0.452 0.000 0.337 69 W C 2.649 179.064 176.519 -0.174 0.000 1.322 69 W CA 2.015 59.092 57.345 -0.446 0.000 1.245 69 W CB -1.482 27.682 29.460 -0.493 0.000 1.141 69 W HN 0.208 nan 8.180 nan 0.000 0.465 70 V N 0.814 120.798 119.914 0.116 0.000 2.317 70 V HA -0.344 3.503 4.120 -0.455 0.000 0.251 70 V C 2.030 178.126 176.094 0.004 0.000 1.065 70 V CA 2.839 65.183 62.300 0.073 0.000 1.049 70 V CB -1.151 30.564 31.823 -0.179 0.000 0.651 70 V HN 0.209 nan 8.190 nan 0.000 0.450 71 N N 1.031 119.586 118.700 -0.242 0.000 2.300 71 N HA -0.059 4.408 4.740 -0.455 0.000 0.179 71 N C 2.033 177.468 175.510 -0.124 0.000 1.016 71 N CA 1.826 54.625 53.050 -0.419 0.000 0.876 71 N CB -0.276 37.374 38.487 -1.393 0.000 0.979 71 N HN 0.845 nan 8.380 nan 0.000 0.432 72 S N -1.346 114.290 115.700 -0.106 0.000 2.501 72 S HA 0.187 4.384 4.470 -0.455 0.000 0.220 72 S C 1.550 176.417 174.600 0.445 0.000 0.997 72 S CA 0.896 59.278 58.200 0.304 0.000 0.919 72 S CB 0.144 63.502 63.200 0.262 0.000 0.778 72 S HN 0.390 nan 8.310 nan 0.000 0.523 73 G N 0.253 109.279 108.800 0.377 0.000 2.205 73 G HA2 -0.183 3.503 3.960 -0.455 0.000 0.261 73 G HA3 -0.183 3.503 3.960 -0.455 0.000 0.261 73 G C -0.117 174.958 174.900 0.292 0.000 0.980 73 G CA 0.424 45.794 45.100 0.450 0.000 0.632 73 G HN 0.630 nan 8.290 nan 0.000 0.533 74 Q N -1.276 118.636 119.800 0.186 0.000 2.456 74 Q HA 0.471 4.537 4.340 -0.455 0.000 0.283 74 Q C -1.017 174.792 176.000 -0.319 0.000 1.084 74 Q CA -1.076 54.735 55.803 0.013 0.000 0.801 74 Q CB 1.477 30.222 28.738 0.013 0.000 1.434 74 Q HN 0.256 nan 8.270 nan 0.000 0.419 75 Y N 2.509 122.251 120.300 -0.929 0.000 2.620 75 Y HA 0.089 4.367 4.550 -0.454 0.000 0.330 75 Y C -1.796 173.712 175.900 -0.653 0.000 1.186 75 Y CA -0.956 56.372 58.100 -1.287 0.000 1.467 75 Y CB 0.497 38.068 38.460 -1.482 0.000 1.262 75 Y HN 0.281 nan 8.280 nan 0.000 0.550 76 P HA -0.072 nan 4.420 nan 0.000 0.257 76 P C 0.597 177.861 177.300 -0.060 0.000 1.189 76 P CA 0.657 63.528 63.100 -0.382 0.000 0.780 76 P CB 0.400 31.726 31.700 -0.623 0.000 0.772 77 T N -0.477 114.096 114.554 0.031 0.000 2.942 77 T HA -0.128 3.949 4.350 -0.455 0.000 0.265 77 T C 0.983 175.717 174.700 0.056 0.000 1.062 77 T CA 0.507 62.635 62.100 0.046 0.000 1.139 77 T CB -0.666 68.228 68.868 0.043 0.000 0.883 77 T HN 0.385 nan 8.240 nan 0.000 0.468 78 N N 0.605 119.381 118.700 0.126 0.000 2.753 78 N HA -0.200 4.267 4.740 -0.455 0.000 0.251 78 N C 0.901 176.396 175.510 -0.025 0.000 1.097 78 N CA 0.998 54.072 53.050 0.041 0.000 0.786 78 N CB -1.151 37.319 38.487 -0.028 0.000 1.137 78 N HN 0.571 nan 8.380 nan 0.000 0.566 79 R N 0.162 120.665 120.500 0.005 0.000 2.096 79 R HA -0.008 4.059 4.340 -0.455 0.000 0.235 79 R C 0.745 177.023 176.300 -0.037 0.000 1.127 79 R CA 0.894 56.990 56.100 -0.006 0.000 0.968 79 R CB -0.003 30.310 30.300 0.022 0.000 0.861 79 R HN 0.175 nan 8.270 nan 0.000 0.440 80 L N 0.761 121.963 121.223 -0.035 0.000 2.297 80 L HA 0.476 4.543 4.340 -0.455 0.000 0.277 80 L C -1.293 175.474 176.870 -0.171 0.000 1.040 80 L CA -0.308 54.480 54.840 -0.087 0.000 0.867 80 L CB 1.143 43.227 42.059 0.041 0.000 1.244 80 L HN 0.016 nan 8.230 nan 0.000 0.433 81 A N 4.266 126.900 122.820 -0.310 0.000 2.393 81 A HA 0.824 4.870 4.320 -0.455 0.000 0.306 81 A C -1.365 175.978 177.584 -0.401 0.000 1.050 81 A CA -0.405 51.491 52.037 -0.234 0.000 0.724 81 A CB 0.733 19.653 19.000 -0.133 0.000 1.248 81 A HN 0.489 nan 8.150 nan 0.000 0.424 82 F N 0.753 120.763 119.950 0.100 0.000 2.541 82 F HA 0.878 5.131 4.527 -0.456 0.000 0.331 82 F C 0.665 176.617 175.800 0.253 0.000 1.057 82 F CA 0.026 58.107 58.000 0.136 0.000 0.975 82 F CB 2.301 41.354 39.000 0.089 0.000 1.246 82 F HN 0.882 nan 8.300 nan 0.000 0.484 83 A N 0.355 123.442 122.820 0.446 0.000 2.599 83 A HA 0.662 4.708 4.320 -0.455 0.000 0.290 83 A C -1.499 176.293 177.584 0.347 0.000 1.101 83 A CA -0.686 51.631 52.037 0.467 0.000 0.674 83 A CB 1.412 20.755 19.000 0.572 0.000 1.277 83 A HN 0.596 nan 8.150 nan 0.000 0.419 84 S N -0.061 115.831 115.700 0.321 0.000 2.449 84 S HA 0.757 4.953 4.470 -0.455 0.000 0.310 84 S C -1.426 173.241 174.600 0.112 0.000 1.096 84 S CA -0.342 57.964 58.200 0.176 0.000 1.095 84 S CB 0.372 63.637 63.200 0.108 0.000 1.007 84 S HN 1.415 nan 8.310 nan 0.000 0.474 85 F N 3.898 123.727 119.950 -0.202 0.000 2.569 85 F HA 0.469 4.723 4.527 -0.456 0.000 0.312 85 F C -0.884 174.769 175.800 -0.246 0.000 1.109 85 F CA -1.044 56.699 58.000 -0.428 0.000 0.919 85 F CB 1.663 40.170 39.000 -0.822 0.000 1.211 85 F HN 0.496 nan 8.300 nan 0.000 0.446 86 D N 4.872 124.859 120.400 -0.689 0.000 2.441 86 D HA 0.111 4.478 4.640 -0.455 0.000 0.221 86 D C 0.818 176.948 176.300 -0.283 0.000 1.156 86 D CA 0.267 54.053 54.000 -0.357 0.000 0.896 86 D CB 0.767 41.396 40.800 -0.285 0.000 1.028 86 D HN 0.597 nan 8.370 nan 0.000 0.509 87 E N 2.314 122.572 120.200 0.096 0.000 2.204 87 E HA -0.155 3.921 4.350 -0.455 0.000 0.194 87 E C 0.780 177.501 176.600 0.202 0.000 0.989 87 E CA 0.734 57.313 56.400 0.298 0.000 0.824 87 E CB 0.336 30.160 29.700 0.207 0.000 0.756 87 E HN 0.577 nan 8.360 nan 0.000 0.477 88 D N 0.161 120.608 120.400 0.078 0.000 2.120 88 D HA -0.039 4.328 4.640 -0.455 0.000 0.202 88 D C 2.032 178.349 176.300 0.028 0.000 0.972 88 D CA 0.602 54.632 54.000 0.050 0.000 0.837 88 D CB 0.138 40.949 40.800 0.018 0.000 0.989 88 D HN -0.045 nan 8.370 nan 0.000 0.469 89 R N -0.647 119.842 120.500 -0.018 0.000 2.133 89 R HA -0.215 3.852 4.340 -0.455 0.000 0.245 89 R C 2.303 178.613 176.300 0.016 0.000 1.137 89 R CA 1.615 57.693 56.100 -0.037 0.000 0.947 89 R CB -0.675 29.557 30.300 -0.115 0.000 0.865 89 R HN 0.276 nan 8.270 nan 0.000 0.437 90 F N 1.936 121.813 119.950 -0.122 0.000 2.095 90 F HA -0.292 3.962 4.527 -0.455 0.000 0.298 90 F C 2.306 178.117 175.800 0.018 0.000 1.104 90 F CA 2.163 60.149 58.000 -0.024 0.000 1.232 90 F CB -0.025 39.086 39.000 0.185 0.000 0.987 90 F HN 0.012 nan 8.300 nan 0.000 0.475 91 K N -0.457 119.987 120.400 0.074 0.000 2.228 91 K HA -0.049 3.998 4.320 -0.455 0.000 0.202 91 K C 1.535 178.080 176.600 -0.092 0.000 1.051 91 K CA 1.692 57.936 56.287 -0.073 0.000 0.960 91 K CB -0.667 31.865 32.500 0.054 0.000 0.743 91 K HN 0.332 nan 8.250 nan 0.000 0.458 92 N N 0.463 119.136 118.700 -0.045 0.000 2.207 92 N HA -0.091 4.376 4.740 -0.455 0.000 0.182 92 N C 1.421 176.911 175.510 -0.033 0.000 1.020 92 N CA 0.558 53.587 53.050 -0.035 0.000 0.858 92 N CB 0.069 38.547 38.487 -0.015 0.000 0.991 92 N HN 0.174 nan 8.380 nan 0.000 0.427 93 E N 1.631 121.807 120.200 -0.040 0.000 2.035 93 E HA -0.201 3.876 4.350 -0.455 0.000 0.204 93 E C 2.072 178.680 176.600 0.015 0.000 1.025 93 E CA 0.885 57.285 56.400 0.001 0.000 0.835 93 E CB -0.703 28.974 29.700 -0.039 0.000 0.764 93 E HN 0.172 nan 8.360 nan 0.000 0.457 94 L N 0.257 121.352 121.223 -0.212 0.000 2.064 94 L HA -0.233 3.834 4.340 -0.455 0.000 0.216 94 L C 1.614 178.469 176.870 -0.026 0.000 1.077 94 L CA 1.928 56.640 54.840 -0.212 0.000 0.766 94 L CB -0.115 41.623 42.059 -0.534 0.000 0.890 94 L HN -0.013 nan 8.230 nan 0.000 0.435 95 K N -1.921 118.450 120.400 -0.048 0.000 2.536 95 K HA 0.282 4.329 4.320 -0.455 0.000 0.203 95 K C 0.631 177.221 176.600 -0.017 0.000 1.063 95 K CA 0.108 56.382 56.287 -0.022 0.000 1.063 95 K CB 0.319 32.799 32.500 -0.033 0.000 0.843 95 K HN 0.257 nan 8.250 nan 0.000 0.521 96 N N -0.952 117.743 118.700 -0.009 0.000 2.168 96 N HA 0.095 4.562 4.740 -0.455 0.000 0.216 96 N C 0.536 176.041 175.510 -0.008 0.000 1.259 96 N CA 0.051 53.094 53.050 -0.012 0.000 0.902 96 N CB 1.759 40.239 38.487 -0.012 0.000 1.079 96 N HN 0.104 nan 8.380 nan 0.000 0.507 97 G N 0.644 109.458 108.800 0.024 0.000 2.613 97 G HA2 0.509 4.195 3.960 -0.455 0.000 0.303 97 G HA3 0.509 4.195 3.960 -0.455 0.000 0.303 97 G C -0.536 174.320 174.900 -0.073 0.000 1.312 97 G CA -0.178 44.942 45.100 0.034 0.000 1.036 97 G HN -0.014 nan 8.290 nan 0.000 0.513 98 R N 0.297 120.702 120.500 -0.159 0.000 2.522 98 R HA 0.357 4.424 4.340 -0.455 0.000 0.283 98 R C -2.887 173.079 176.300 -0.557 0.000 1.074 98 R CA -1.341 54.519 56.100 -0.399 0.000 0.925 98 R CB 1.549 31.729 30.300 -0.201 0.000 1.205 98 R HN 0.351 nan 8.270 nan 0.000 0.436 99 P HA 0.113 nan 4.420 nan 0.000 0.271 99 P C -0.859 176.305 177.300 -0.226 0.000 1.233 99 P CA -0.024 62.675 63.100 -0.668 0.000 0.795 99 P CB 0.368 31.721 31.700 -0.579 0.000 0.936 100 R N -0.605 119.844 120.500 -0.085 0.000 2.513 100 R HA 0.461 4.527 4.340 -0.455 0.000 0.301 100 R C -0.654 175.626 176.300 -0.033 0.000 0.968 100 R CA -0.752 55.321 56.100 -0.046 0.000 0.872 100 R CB 0.877 31.174 30.300 -0.006 0.000 1.177 100 R HN 0.323 nan 8.270 nan 0.000 0.444 101 S N 1.862 117.539 115.700 -0.038 0.000 4.454 101 S HA -0.124 4.073 4.470 -0.455 0.000 0.400 101 S C 1.370 175.953 174.600 -0.028 0.000 0.563 101 S CA 1.869 60.049 58.200 -0.033 0.000 1.318 101 S CB -1.014 62.172 63.200 -0.023 0.000 1.958 101 S HN 1.198 nan 8.310 nan 0.000 0.349 102 G N 2.956 111.735 108.800 -0.035 0.000 2.213 102 G HA2 -0.249 3.438 3.960 -0.455 0.000 0.236 102 G HA3 -0.249 3.438 3.960 -0.455 0.000 0.236 102 G C -0.122 174.759 174.900 -0.031 0.000 0.991 102 G CA 0.232 45.317 45.100 -0.025 0.000 0.629 102 G HN 0.767 nan 8.290 nan 0.000 0.517 103 E N 2.205 122.379 120.200 -0.044 0.000 2.351 103 E HA 0.410 4.487 4.350 -0.455 0.000 0.266 103 E C 1.320 177.886 176.600 -0.057 0.000 1.031 103 E CA 0.486 56.850 56.400 -0.060 0.000 0.911 103 E CB 0.344 30.033 29.700 -0.018 0.000 0.986 103 E HN 0.452 nan 8.360 nan 0.000 0.446 104 T N 2.474 116.977 114.554 -0.086 0.000 2.754 104 T HA 0.147 4.223 4.350 -0.455 0.000 0.286 104 T C 1.389 176.109 174.700 0.034 0.000 0.997 104 T CA -0.590 61.493 62.100 -0.029 0.000 0.982 104 T CB 1.137 70.005 68.868 -0.001 0.000 1.027 104 T HN 0.448 nan 8.240 nan 0.000 0.529 105 R N 0.685 121.222 120.500 0.061 0.000 2.097 105 R HA -0.105 3.962 4.340 -0.455 0.000 0.236 105 R C 2.790 179.180 176.300 0.150 0.000 1.135 105 R CA 1.986 58.166 56.100 0.133 0.000 0.934 105 R CB -1.740 28.622 30.300 0.104 0.000 0.846 105 R HN 0.889 nan 8.270 nan 0.000 0.431 106 A N 0.989 123.885 122.820 0.128 0.000 1.903 106 A HA -0.291 3.756 4.320 -0.455 0.000 0.219 106 A C 2.149 179.801 177.584 0.113 0.000 1.191 106 A CA 2.127 54.258 52.037 0.156 0.000 0.638 106 A CB -0.699 18.468 19.000 0.279 0.000 0.823 106 A HN 0.529 nan 8.150 nan 0.000 0.451 107 E N -1.261 118.904 120.200 -0.058 0.000 2.055 107 E HA -0.275 3.802 4.350 -0.455 0.000 0.209 107 E C 1.770 178.346 176.600 -0.040 0.000 1.036 107 E CA 1.921 58.155 56.400 -0.277 0.000 0.849 107 E CB -0.386 28.953 29.700 -0.602 0.000 0.767 107 E HN 0.636 nan 8.360 nan 0.000 0.461 108 F N 1.219 121.105 119.950 -0.106 0.000 2.063 108 F HA -0.305 3.949 4.527 -0.455 0.000 0.298 108 F C 2.199 177.999 175.800 -0.001 0.000 1.109 108 F CA 2.127 60.096 58.000 -0.052 0.000 1.212 108 F CB -0.031 38.936 39.000 -0.056 0.000 0.973 108 F HN 0.108 nan 8.300 nan 0.000 0.480 109 E N -0.053 119.999 120.200 -0.246 0.000 2.017 109 E HA -0.166 3.911 4.350 -0.455 0.000 0.193 109 E C 2.485 179.070 176.600 -0.026 0.000 0.997 109 E CA 0.998 57.284 56.400 -0.190 0.000 0.804 109 E CB -0.903 28.809 29.700 0.021 0.000 0.757 109 E HN 0.589 nan 8.360 nan 0.000 0.448 110 G N 1.676 110.493 108.800 0.027 0.000 2.574 110 G HA2 -0.394 3.293 3.960 -0.455 0.000 0.220 110 G HA3 -0.394 3.293 3.960 -0.455 0.000 0.220 110 G C 1.501 176.406 174.900 0.008 0.000 1.173 110 G CA 1.319 46.438 45.100 0.032 0.000 0.772 110 G HN 0.151 nan 8.290 nan 0.000 0.585 111 R N 0.326 120.810 120.500 -0.027 0.000 2.097 111 R HA -0.132 3.935 4.340 -0.455 0.000 0.236 111 R C 2.909 179.168 176.300 -0.068 0.000 1.135 111 R CA 2.642 58.717 56.100 -0.041 0.000 0.934 111 R CB -0.696 29.579 30.300 -0.041 0.000 0.846 111 R HN 0.431 nan 8.270 nan 0.000 0.431 112 V N -1.206 118.580 119.914 -0.214 0.000 2.469 112 V HA -0.144 3.703 4.120 -0.455 0.000 0.251 112 V C 2.339 178.530 176.094 0.161 0.000 1.064 112 V CA 1.830 64.052 62.300 -0.129 0.000 1.066 112 V CB -1.258 30.337 31.823 -0.379 0.000 0.667 112 V HN 0.446 nan 8.190 nan 0.000 0.461 113 A N 0.603 123.601 122.820 0.296 0.000 1.930 113 A HA -0.170 3.877 4.320 -0.455 0.000 0.217 113 A C 2.404 180.199 177.584 0.352 0.000 1.175 113 A CA 1.984 54.222 52.037 0.336 0.000 0.627 113 A CB -0.630 18.473 19.000 0.172 0.000 0.815 113 A HN 0.628 nan 8.150 nan 0.000 0.443 114 K N 0.246 120.773 120.400 0.211 0.000 2.103 114 K HA -0.221 3.826 4.320 -0.455 0.000 0.207 114 K C 1.487 178.186 176.600 0.165 0.000 1.048 114 K CA 1.916 58.302 56.287 0.165 0.000 0.930 114 K CB -0.171 32.339 32.500 0.017 0.000 0.716 114 K HN 0.696 nan 8.250 nan 0.000 0.444 115 E N -0.459 119.787 120.200 0.077 0.000 2.447 115 E HA 0.027 4.103 4.350 -0.455 0.000 0.195 115 E C 1.565 178.127 176.600 -0.063 0.000 1.028 115 E CA 0.263 56.670 56.400 0.011 0.000 0.876 115 E CB 0.466 30.154 29.700 -0.020 0.000 0.885 115 E HN 0.146 nan 8.360 nan 0.000 0.500 116 S N 0.686 116.293 115.700 -0.155 0.000 2.489 116 S HA 0.035 4.231 4.470 -0.455 0.000 0.228 116 S C 0.369 174.536 174.600 -0.722 0.000 0.995 116 S CA 0.192 58.062 58.200 -0.550 0.000 0.934 116 S CB -0.160 62.462 63.200 -0.964 0.000 0.771 116 S HN 0.120 nan 8.310 nan 0.000 0.522 117 F N 2.623 122.396 119.950 -0.296 0.000 2.563 117 F HA 0.183 4.437 4.527 -0.455 0.000 0.363 117 F C 0.715 176.471 175.800 -0.074 0.000 1.123 117 F CA -0.071 57.879 58.000 -0.085 0.000 1.307 117 F CB 0.360 39.381 39.000 0.035 0.000 1.115 117 F HN -0.029 nan 8.300 nan 0.000 0.592 118 D N 2.954 123.457 120.400 0.171 0.000 2.481 118 D HA 0.170 4.537 4.640 -0.455 0.000 0.246 118 D C 0.298 176.705 176.300 0.179 0.000 1.109 118 D CA -0.332 53.740 54.000 0.121 0.000 0.845 118 D CB 1.045 41.865 40.800 0.033 0.000 1.160 118 D HN 0.593 nan 8.370 nan 0.000 0.534 119 E N 2.230 122.535 120.200 0.176 0.000 2.230 119 E HA -0.081 3.996 4.350 -0.455 0.000 0.192 119 E C 1.073 177.799 176.600 0.210 0.000 0.987 119 E CA 0.224 56.772 56.400 0.246 0.000 0.841 119 E CB 0.641 30.518 29.700 0.296 0.000 0.783 119 E HN 0.605 nan 8.360 nan 0.000 0.481 120 E N 1.811 122.154 120.200 0.238 0.000 2.031 120 E HA -0.183 3.894 4.350 -0.455 0.000 0.193 120 E C 1.927 178.537 176.600 0.015 0.000 0.994 120 E CA 1.025 57.571 56.400 0.242 0.000 0.800 120 E CB 0.133 29.979 29.700 0.243 0.000 0.752 120 E HN 0.133 nan 8.360 nan 0.000 0.447 121 K N -0.449 119.954 120.400 0.005 0.000 2.044 121 K HA -0.163 3.884 4.320 -0.455 0.000 0.210 121 K C 2.199 178.761 176.600 -0.064 0.000 1.049 121 K CA 1.280 57.539 56.287 -0.045 0.000 0.927 121 K CB -0.483 32.008 32.500 -0.014 0.000 0.713 121 K HN 0.178 nan 8.250 nan 0.000 0.443 122 G N 0.934 109.737 108.800 0.004 0.000 2.462 122 G HA2 -0.269 3.418 3.960 -0.455 0.000 0.220 122 G HA3 -0.269 3.418 3.960 -0.455 0.000 0.220 122 G C 1.268 176.029 174.900 -0.233 0.000 1.121 122 G CA 0.546 45.656 45.100 0.017 0.000 0.758 122 G HN 0.271 nan 8.290 nan 0.000 0.559 123 F N 1.654 121.186 119.950 -0.698 0.000 2.179 123 F HA 0.011 4.265 4.527 -0.456 0.000 0.292 123 F C 2.851 178.350 175.800 -0.503 0.000 1.089 123 F CA 1.377 58.849 58.000 -0.880 0.000 1.295 123 F CB -0.787 37.537 39.000 -1.127 0.000 1.041 123 F HN 0.383 nan 8.300 nan 0.000 0.487 124 Q N 0.478 119.870 119.800 -0.681 0.000 2.135 124 Q HA -0.284 3.782 4.340 -0.455 0.000 0.204 124 Q C 2.250 177.977 176.000 -0.455 0.000 0.981 124 Q CA 1.768 57.175 55.803 -0.660 0.000 0.856 124 Q CB -0.583 27.871 28.738 -0.472 0.000 0.902 124 Q HN 0.300 nan 8.270 nan 0.000 0.425 125 R N 1.208 121.504 120.500 -0.340 0.000 2.115 125 R HA -0.152 3.915 4.340 -0.455 0.000 0.239 125 R C 2.271 178.239 176.300 -0.553 0.000 1.133 125 R CA 2.451 58.327 56.100 -0.373 0.000 0.935 125 R CB -1.256 28.897 30.300 -0.245 0.000 0.853 125 R HN 0.453 nan 8.270 nan 0.000 0.433 126 A N 0.099 122.679 122.820 -0.400 0.000 2.070 126 A HA -0.121 3.926 4.320 -0.455 0.000 0.220 126 A C 2.245 179.657 177.584 -0.286 0.000 1.159 126 A CA 1.474 53.290 52.037 -0.368 0.000 0.656 126 A CB -0.531 18.544 19.000 0.124 0.000 0.800 126 A HN 0.375 nan 8.150 nan 0.000 0.453 127 R N -0.389 119.897 120.500 -0.357 0.000 2.080 127 R HA -0.058 4.009 4.340 -0.455 0.000 0.222 127 R C 1.900 178.034 176.300 -0.277 0.000 1.107 127 R CA 1.254 57.145 56.100 -0.349 0.000 0.980 127 R CB -0.157 29.737 30.300 -0.676 0.000 0.879 127 R HN 0.685 nan 8.270 nan 0.000 0.439 128 E N -0.111 119.903 120.200 -0.311 0.000 2.077 128 E HA -0.168 3.909 4.350 -0.455 0.000 0.193 128 E C 1.954 178.427 176.600 -0.211 0.000 0.989 128 E CA 1.556 57.813 56.400 -0.239 0.000 0.800 128 E CB 0.018 29.569 29.700 -0.249 0.000 0.746 128 E HN 0.119 nan 8.360 nan 0.000 0.452 129 V N 1.515 121.240 119.914 -0.315 0.000 2.343 129 V HA -0.295 3.552 4.120 -0.455 0.000 0.247 129 V C 2.371 178.417 176.094 -0.080 0.000 1.051 129 V CA 1.872 64.020 62.300 -0.254 0.000 1.036 129 V CB -0.837 30.671 31.823 -0.525 0.000 0.654 129 V HN 0.326 nan 8.190 nan 0.000 0.451 130 A N 0.626 123.382 122.820 -0.107 0.000 1.902 130 A HA -0.251 3.795 4.320 -0.455 0.000 0.217 130 A C 2.608 180.195 177.584 0.005 0.000 1.181 130 A CA 2.446 54.460 52.037 -0.037 0.000 0.623 130 A CB -0.953 18.007 19.000 -0.066 0.000 0.818 130 A HN 0.665 nan 8.150 nan 0.000 0.443 131 S N -0.026 115.655 115.700 -0.032 0.000 2.368 131 S HA -0.207 3.990 4.470 -0.455 0.000 0.226 131 S C 1.837 176.453 174.600 0.027 0.000 1.044 131 S CA 2.139 60.333 58.200 -0.010 0.000 1.062 131 S CB -1.127 62.046 63.200 -0.044 0.000 0.931 131 S HN 0.388 nan 8.310 nan 0.000 0.440 132 V N 2.505 122.433 119.914 0.023 0.000 2.287 132 V HA -0.226 3.620 4.120 -0.455 0.000 0.248 132 V C 2.741 178.918 176.094 0.137 0.000 1.053 132 V CA 2.452 64.790 62.300 0.064 0.000 1.027 132 V CB -0.903 30.954 31.823 0.056 0.000 0.646 132 V HN 0.556 nan 8.190 nan 0.000 0.447 133 M N -0.179 119.539 119.600 0.197 0.000 2.202 133 M HA -0.207 4.000 4.480 -0.455 0.000 0.262 133 M C 1.988 178.495 176.300 0.344 0.000 1.063 133 M CA 1.982 57.480 55.300 0.330 0.000 1.097 133 M CB -0.693 32.149 32.600 0.403 0.000 1.382 133 M HN 0.411 nan 8.290 nan 0.000 0.413 134 N N 0.174 119.005 118.700 0.218 0.000 2.173 134 N HA -0.031 4.436 4.740 -0.455 0.000 0.184 134 N C 1.627 177.213 175.510 0.126 0.000 1.025 134 N CA 0.892 54.045 53.050 0.171 0.000 0.852 134 N CB 0.071 38.624 38.487 0.109 0.000 0.998 134 N HN 0.164 nan 8.380 nan 0.000 0.427 135 R N 0.200 120.758 120.500 0.096 0.000 2.127 135 R HA -0.029 4.037 4.340 -0.455 0.000 0.238 135 R C 1.744 178.099 176.300 0.091 0.000 1.134 135 R CA 1.185 57.329 56.100 0.073 0.000 0.975 135 R CB -0.248 30.079 30.300 0.046 0.000 0.865 135 R HN 0.187 nan 8.270 nan 0.000 0.447 136 A N 1.225 124.126 122.820 0.135 0.000 2.239 136 A HA -0.024 4.022 4.320 -0.455 0.000 0.209 136 A C 1.821 179.583 177.584 0.297 0.000 1.171 136 A CA 0.720 52.851 52.037 0.158 0.000 0.768 136 A CB -0.353 18.697 19.000 0.084 0.000 0.790 136 A HN 0.436 nan 8.150 nan 0.000 0.478 137 L N -4.431 116.931 121.223 0.231 0.000 2.858 137 L HA 0.426 4.493 4.340 -0.455 0.000 0.251 137 L C 1.346 178.227 176.870 0.017 0.000 1.149 137 L CA 0.510 55.437 54.840 0.146 0.000 0.955 137 L CB 0.067 42.135 42.059 0.015 0.000 1.289 137 L HN 0.054 nan 8.230 nan 0.000 0.542 138 E N 2.545 122.763 120.200 0.030 0.000 2.118 138 E HA -0.180 3.896 4.350 -0.455 0.000 0.195 138 E C 1.476 178.039 176.600 -0.061 0.000 0.992 138 E CA 1.975 58.371 56.400 -0.006 0.000 0.804 138 E CB 0.051 29.761 29.700 0.018 0.000 0.741 138 E HN 0.852 nan 8.360 nan 0.000 0.458 139 N N -1.312 117.348 118.700 -0.068 0.000 2.170 139 N HA 0.136 4.603 4.740 -0.455 0.000 0.222 139 N C -0.656 174.738 175.510 -0.194 0.000 1.218 139 N CA 0.231 53.219 53.050 -0.104 0.000 0.889 139 N CB 0.745 39.233 38.487 0.002 0.000 1.083 139 N HN 0.014 nan 8.380 nan 0.000 0.520 140 A N 1.264 123.973 122.820 -0.184 0.000 2.444 140 A HA 0.302 4.349 4.320 -0.455 0.000 0.332 140 A C 0.187 177.697 177.584 -0.123 0.000 1.430 140 A CA -0.619 51.375 52.037 -0.071 0.000 0.975 140 A CB -0.297 18.748 19.000 0.076 0.000 1.147 140 A HN 0.310 nan 8.150 nan 0.000 0.524 141 H N 1.244 120.352 119.070 0.064 0.000 2.556 141 H HA 0.011 4.294 4.556 -0.456 0.000 0.268 141 H C -0.406 174.958 175.328 0.060 0.000 0.996 141 H CA 1.182 57.261 56.048 0.050 0.000 1.157 141 H CB 0.206 29.985 29.762 0.029 0.000 1.355 141 H HN 0.920 nan 8.280 nan 0.000 0.597 142 D N -1.513 118.991 120.400 0.174 0.000 2.579 142 D HA 0.055 4.422 4.640 -0.455 0.000 0.257 142 D C 1.025 177.446 176.300 0.201 0.000 1.176 142 D CA -0.788 53.311 54.000 0.165 0.000 0.914 142 D CB 0.821 41.691 40.800 0.118 0.000 1.431 142 D HN 0.057 nan 8.370 nan 0.000 0.454 143 E N 0.389 120.738 120.200 0.249 0.000 2.077 143 E HA -0.214 3.863 4.350 -0.455 0.000 0.193 143 E C 1.170 177.893 176.600 0.205 0.000 0.989 143 E CA 1.489 58.036 56.400 0.246 0.000 0.800 143 E CB -0.238 29.590 29.700 0.213 0.000 0.746 143 E HN 0.288 nan 8.360 nan 0.000 0.452 144 S N 1.306 117.077 115.700 0.117 0.000 2.401 144 S HA -0.353 3.844 4.470 -0.455 0.000 0.236 144 S C 2.195 176.829 174.600 0.056 0.000 1.058 144 S CA 1.956 60.191 58.200 0.058 0.000 1.151 144 S CB -0.917 62.308 63.200 0.042 0.000 1.049 144 S HN 0.612 nan 8.310 nan 0.000 0.432 145 A N 0.380 123.251 122.820 0.085 0.000 1.948 145 A HA -0.191 3.856 4.320 -0.455 0.000 0.220 145 A C 1.919 179.549 177.584 0.077 0.000 1.177 145 A CA 2.179 54.261 52.037 0.074 0.000 0.636 145 A CB -1.067 17.989 19.000 0.094 0.000 0.815 145 A HN 0.666 nan 8.150 nan 0.000 0.449 146 Y N 0.663 120.957 120.300 -0.010 0.000 2.036 146 Y HA -0.224 4.054 4.550 -0.455 0.000 0.273 146 Y C 1.966 177.853 175.900 -0.021 0.000 1.135 146 Y CA 2.092 60.175 58.100 -0.030 0.000 1.106 146 Y CB -0.727 37.692 38.460 -0.069 0.000 0.976 146 Y HN 0.196 nan 8.280 nan 0.000 0.483 147 L N 0.292 121.310 121.223 -0.342 0.000 2.129 147 L HA -0.268 3.799 4.340 -0.455 0.000 0.212 147 L C 2.116 178.838 176.870 -0.246 0.000 1.087 147 L CA 1.549 56.142 54.840 -0.412 0.000 0.757 147 L CB -0.776 41.134 42.059 -0.249 0.000 0.896 147 L HN 0.300 nan 8.230 nan 0.000 0.434 148 D N -0.078 120.237 120.400 -0.140 0.000 2.084 148 D HA -0.157 4.209 4.640 -0.455 0.000 0.194 148 D C 2.002 178.263 176.300 -0.065 0.000 0.990 148 D CA 1.031 54.981 54.000 -0.083 0.000 0.826 148 D CB -0.378 40.399 40.800 -0.039 0.000 0.971 148 D HN 0.239 nan 8.370 nan 0.000 0.453 149 N N 0.654 119.317 118.700 -0.062 0.000 2.021 149 N HA -0.161 4.306 4.740 -0.455 0.000 0.198 149 N C 1.838 177.321 175.510 -0.046 0.000 1.041 149 N CA 0.447 53.474 53.050 -0.039 0.000 0.862 149 N CB -0.796 37.684 38.487 -0.013 0.000 1.048 149 N HN 0.104 nan 8.380 nan 0.000 0.427 150 L N 1.802 122.946 121.223 -0.131 0.000 1.987 150 L HA -0.274 3.792 4.340 -0.455 0.000 0.230 150 L C 1.949 178.849 176.870 0.051 0.000 1.089 150 L CA 1.960 56.753 54.840 -0.078 0.000 0.802 150 L CB -1.028 40.867 42.059 -0.274 0.000 0.905 150 L HN 0.175 nan 8.230 nan 0.000 0.441 151 K N -0.777 119.648 120.400 0.042 0.000 2.144 151 K HA -0.277 3.769 4.320 -0.455 0.000 0.209 151 K C 2.185 178.817 176.600 0.053 0.000 1.047 151 K CA 2.046 58.382 56.287 0.082 0.000 0.927 151 K CB -0.349 32.155 32.500 0.006 0.000 0.716 151 K HN 0.358 nan 8.250 nan 0.000 0.454 152 K N 1.413 121.825 120.400 0.021 0.000 2.025 152 K HA -0.219 3.828 4.320 -0.455 0.000 0.207 152 K C 2.144 178.758 176.600 0.022 0.000 1.049 152 K CA 1.645 57.943 56.287 0.017 0.000 0.933 152 K CB 0.021 32.526 32.500 0.007 0.000 0.714 152 K HN 0.176 nan 8.250 nan 0.000 0.438 153 E N 0.267 120.482 120.200 0.026 0.000 2.058 153 E HA -0.210 3.867 4.350 -0.455 0.000 0.194 153 E C 2.070 178.685 176.600 0.026 0.000 0.997 153 E CA 0.972 57.387 56.400 0.024 0.000 0.801 153 E CB 0.025 29.742 29.700 0.028 0.000 0.746 153 E HN 0.124 nan 8.360 nan 0.000 0.450 154 L N 0.971 122.224 121.223 0.050 0.000 1.955 154 L HA -0.191 3.875 4.340 -0.455 0.000 0.213 154 L C 2.491 179.379 176.870 0.029 0.000 1.072 154 L CA 2.239 57.107 54.840 0.047 0.000 0.755 154 L CB -1.359 40.767 42.059 0.112 0.000 0.888 154 L HN 0.246 nan 8.230 nan 0.000 0.432 155 A N -0.902 121.943 122.820 0.042 0.000 1.927 155 A HA -0.342 3.704 4.320 -0.455 0.000 0.220 155 A C 2.226 179.817 177.584 0.013 0.000 1.185 155 A CA 2.532 54.585 52.037 0.027 0.000 0.639 155 A CB -1.096 17.921 19.000 0.028 0.000 0.820 155 A HN 0.627 nan 8.150 nan 0.000 0.451 156 N N -0.960 117.747 118.700 0.011 0.000 2.142 156 N HA -0.050 4.417 4.740 -0.455 0.000 0.186 156 N C 1.602 177.110 175.510 -0.004 0.000 1.023 156 N CA 1.036 54.088 53.050 0.003 0.000 0.852 156 N CB -0.262 38.228 38.487 0.004 0.000 0.998 156 N HN 0.451 nan 8.380 nan 0.000 0.424 157 G N -0.463 108.332 108.800 -0.008 0.000 2.848 157 G HA2 -0.103 3.584 3.960 -0.455 0.000 0.208 157 G HA3 -0.103 3.584 3.960 -0.455 0.000 0.208 157 G C 0.012 174.899 174.900 -0.022 0.000 1.152 157 G CA -0.086 45.002 45.100 -0.019 0.000 0.789 157 G HN 0.327 nan 8.290 nan 0.000 0.531 158 N N 0.831 119.523 118.700 -0.012 0.000 2.740 158 N HA -0.139 4.327 4.740 -0.455 0.000 0.248 158 N C -0.714 174.784 175.510 -0.021 0.000 1.062 158 N CA 1.090 54.133 53.050 -0.012 0.000 0.704 158 N CB -0.834 37.646 38.487 -0.011 0.000 0.968 158 N HN 0.501 nan 8.380 nan 0.000 0.547 159 D N -0.177 120.208 120.400 -0.025 0.000 2.264 159 D HA 0.355 4.721 4.640 -0.455 0.000 0.250 159 D C 1.144 177.415 176.300 -0.048 0.000 1.113 159 D CA 0.226 54.196 54.000 -0.049 0.000 0.871 159 D CB 1.215 41.971 40.800 -0.074 0.000 1.167 159 D HN 0.258 nan 8.370 nan 0.000 0.447 160 A N 4.310 127.095 122.820 -0.057 0.000 2.024 160 A HA -0.180 3.867 4.320 -0.455 0.000 0.220 160 A C 1.959 179.499 177.584 -0.073 0.000 1.164 160 A CA 0.731 52.739 52.037 -0.048 0.000 0.643 160 A CB -0.228 18.748 19.000 -0.041 0.000 0.806 160 A HN 0.591 nan 8.150 nan 0.000 0.451 161 L N -0.390 120.741 121.223 -0.153 0.000 2.187 161 L HA -0.135 3.932 4.340 -0.455 0.000 0.213 161 L C 2.364 179.172 176.870 -0.105 0.000 1.100 161 L CA 1.812 56.471 54.840 -0.302 0.000 0.765 161 L CB -1.078 40.610 42.059 -0.617 0.000 0.904 161 L HN 0.458 nan 8.230 nan 0.000 0.437 162 R N 0.605 121.115 120.500 0.016 0.000 2.133 162 R HA -0.185 3.882 4.340 -0.455 0.000 0.247 162 R C 1.544 177.981 176.300 0.227 0.000 1.151 162 R CA 1.728 57.925 56.100 0.162 0.000 0.971 162 R CB -0.553 29.805 30.300 0.095 0.000 0.866 162 R HN 0.469 nan 8.270 nan 0.000 0.447 163 N N 0.976 119.754 118.700 0.131 0.000 2.383 163 N HA -0.031 4.435 4.740 -0.455 0.000 0.192 163 N C -0.562 175.051 175.510 0.171 0.000 1.141 163 N CA 0.135 53.264 53.050 0.132 0.000 0.851 163 N CB 0.176 38.704 38.487 0.068 0.000 0.976 163 N HN 0.220 nan 8.380 nan 0.000 0.465 164 E N 1.835 122.172 120.200 0.228 0.000 2.417 164 E HA -0.027 4.049 4.350 -0.455 0.000 0.261 164 E C 0.249 177.082 176.600 0.388 0.000 1.000 164 E CA 0.171 56.718 56.400 0.244 0.000 0.919 164 E CB 0.654 30.448 29.700 0.157 0.000 0.955 164 E HN 0.175 nan 8.360 nan 0.000 0.455 165 D N 1.405 121.944 120.400 0.232 0.000 2.622 165 D HA -0.182 4.185 4.640 -0.455 0.000 0.222 165 D C 0.413 176.880 176.300 0.279 0.000 1.226 165 D CA 0.903 55.023 54.000 0.201 0.000 0.874 165 D CB 0.642 41.520 40.800 0.130 0.000 1.236 165 D HN 0.536 nan 8.370 nan 0.000 0.531 166 A N 2.972 125.870 122.820 0.131 0.000 2.343 166 A HA 0.055 4.102 4.320 -0.455 0.000 0.223 166 A C 1.618 179.245 177.584 0.071 0.000 1.214 166 A CA -0.039 52.033 52.037 0.058 0.000 0.900 166 A CB 0.454 19.404 19.000 -0.084 0.000 0.942 166 A HN 0.310 nan 8.150 nan 0.000 0.507 167 R N 1.269 121.819 120.500 0.083 0.000 2.334 167 R HA 0.086 4.152 4.340 -0.455 0.000 0.220 167 R C 0.668 177.030 176.300 0.103 0.000 0.917 167 R CA 0.593 56.742 56.100 0.082 0.000 1.073 167 R CB -0.663 29.668 30.300 0.053 0.000 1.056 167 R HN 0.623 nan 8.270 nan 0.000 0.506 168 S N 0.491 116.285 115.700 0.156 0.000 2.573 168 S HA 0.102 4.299 4.470 -0.455 0.000 0.277 168 S C -1.647 173.030 174.600 0.128 0.000 1.346 168 S CA -0.959 57.330 58.200 0.147 0.000 1.034 168 S CB 1.225 64.548 63.200 0.205 0.000 0.879 168 S HN -0.114 nan 8.310 nan 0.000 0.528 169 P HA -0.176 nan 4.420 nan 0.000 0.218 169 P C 1.122 178.488 177.300 0.110 0.000 1.154 169 P CA 1.376 64.521 63.100 0.075 0.000 0.872 169 P CB -0.101 31.618 31.700 0.031 0.000 0.790 170 F N -1.962 117.965 119.950 -0.039 0.000 2.146 170 F HA -0.196 4.057 4.527 -0.456 0.000 0.298 170 F C 2.118 177.903 175.800 -0.026 0.000 1.096 170 F CA 1.376 59.328 58.000 -0.080 0.000 1.275 170 F CB -0.403 38.451 39.000 -0.243 0.000 1.008 170 F HN -0.109 nan 8.300 nan 0.000 0.480 171 Y N -0.227 119.967 120.300 -0.176 0.000 2.314 171 Y HA -0.123 4.154 4.550 -0.455 0.000 0.294 171 Y C 2.574 178.389 175.900 -0.141 0.000 1.119 171 Y CA 0.662 58.587 58.100 -0.291 0.000 1.179 171 Y CB -0.291 38.097 38.460 -0.120 0.000 1.025 171 Y HN -0.059 nan 8.280 nan 0.000 0.541 172 S N 0.401 116.164 115.700 0.105 0.000 2.500 172 S HA -0.200 3.996 4.470 -0.455 0.000 0.239 172 S C 2.093 176.703 174.600 0.016 0.000 0.989 172 S CA 0.667 58.898 58.200 0.052 0.000 0.951 172 S CB -0.427 62.807 63.200 0.056 0.000 0.759 172 S HN 0.489 nan 8.310 nan 0.000 0.523 173 A N 1.821 124.664 122.820 0.037 0.000 1.902 173 A HA -0.042 4.005 4.320 -0.455 0.000 0.217 173 A C 2.110 179.719 177.584 0.041 0.000 1.181 173 A CA 1.424 53.529 52.037 0.115 0.000 0.623 173 A CB -0.658 18.480 19.000 0.232 0.000 0.818 173 A HN 0.462 nan 8.150 nan 0.000 0.443 174 L N 0.680 121.769 121.223 -0.223 0.000 2.027 174 L HA -0.136 3.930 4.340 -0.455 0.000 0.206 174 L C 2.623 179.015 176.870 -0.797 0.000 1.074 174 L CA 2.373 56.718 54.840 -0.824 0.000 0.745 174 L CB -0.502 40.690 42.059 -1.444 0.000 0.898 174 L HN 0.556 nan 8.230 nan 0.000 0.433 175 R N -1.082 119.084 120.500 -0.558 0.000 2.293 175 R HA -0.101 3.966 4.340 -0.455 0.000 0.219 175 R C 1.095 177.381 176.300 -0.024 0.000 1.091 175 R CA 1.564 57.536 56.100 -0.213 0.000 1.004 175 R CB -0.734 29.548 30.300 -0.030 0.000 0.865 175 R HN 0.369 nan 8.270 nan 0.000 0.469 176 N N 0.473 119.141 118.700 -0.054 0.000 2.325 176 N HA -0.050 4.417 4.740 -0.455 0.000 0.182 176 N C -0.112 175.431 175.510 0.054 0.000 1.088 176 N CA 0.894 53.959 53.050 0.025 0.000 0.879 176 N CB 0.711 39.221 38.487 0.039 0.000 0.983 176 N HN 0.257 nan 8.380 nan 0.000 0.471 177 T N 1.593 116.172 114.554 0.042 0.000 2.769 177 T HA 0.135 4.211 4.350 -0.455 0.000 0.293 177 T C -1.679 173.084 174.700 0.105 0.000 0.931 177 T CA -1.481 60.678 62.100 0.099 0.000 1.139 177 T CB 1.089 70.050 68.868 0.156 0.000 0.881 177 T HN -0.064 nan 8.240 nan 0.000 0.532 178 P HA -0.194 nan 4.420 nan 0.000 0.216 178 P C 1.859 179.213 177.300 0.090 0.000 1.154 178 P CA 1.704 64.864 63.100 0.100 0.000 0.865 178 P CB -0.090 31.676 31.700 0.110 0.000 0.789 179 S N -1.587 114.178 115.700 0.108 0.000 2.420 179 S HA -0.251 3.946 4.470 -0.455 0.000 0.237 179 S C 1.846 176.450 174.600 0.007 0.000 1.023 179 S CA 0.925 59.163 58.200 0.064 0.000 0.991 179 S CB -1.808 61.404 63.200 0.020 0.000 0.792 179 S HN -0.008 nan 8.310 nan 0.000 0.488 180 F N 3.173 123.026 119.950 -0.163 0.000 2.045 180 F HA -0.152 4.101 4.527 -0.457 0.000 0.297 180 F C 2.030 177.598 175.800 -0.387 0.000 1.114 180 F CA 1.905 59.751 58.000 -0.258 0.000 1.207 180 F CB -0.720 38.119 39.000 -0.269 0.000 0.964 180 F HN 0.157 nan 8.300 nan 0.000 0.486 181 K N 0.163 120.291 120.400 -0.454 0.000 2.585 181 K HA -0.107 3.940 4.320 -0.455 0.000 0.194 181 K C 0.233 176.553 176.600 -0.467 0.000 1.037 181 K CA 0.411 56.219 56.287 -0.798 0.000 0.964 181 K CB -0.257 32.071 32.500 -0.287 0.000 0.787 181 K HN 0.181 nan 8.250 nan 0.000 0.488 182 E N 0.585 120.612 120.200 -0.288 0.000 2.249 182 E HA 0.098 4.174 4.350 -0.455 0.000 0.280 182 E C 0.617 177.172 176.600 -0.075 0.000 1.016 182 E CA -0.098 56.237 56.400 -0.108 0.000 0.830 182 E CB 1.175 30.864 29.700 -0.019 0.000 1.081 182 E HN 0.117 nan 8.360 nan 0.000 0.395 183 R N 2.387 122.878 120.500 -0.014 0.000 2.088 183 R HA -0.253 3.814 4.340 -0.455 0.000 0.232 183 R C 1.855 178.162 176.300 0.011 0.000 1.136 183 R CA 2.049 58.150 56.100 0.002 0.000 0.926 183 R CB -0.737 29.574 30.300 0.019 0.000 0.837 183 R HN 0.617 nan 8.270 nan 0.000 0.429 184 N N 0.458 119.181 118.700 0.037 0.000 2.112 184 N HA -0.183 4.283 4.740 -0.455 0.000 0.200 184 N C 0.523 176.086 175.510 0.087 0.000 1.011 184 N CA 1.581 54.674 53.050 0.072 0.000 0.891 184 N CB -0.275 38.270 38.487 0.097 0.000 1.060 184 N HN 0.322 nan 8.380 nan 0.000 0.478 185 G N -3.033 105.803 108.800 0.060 0.000 2.711 185 G HA2 0.564 4.251 3.960 -0.455 0.000 0.288 185 G HA3 0.564 4.251 3.960 -0.455 0.000 0.288 185 G C 0.297 175.158 174.900 -0.066 0.000 1.451 185 G CA -0.316 44.804 45.100 0.033 0.000 1.186 185 G HN 0.747 nan 8.290 nan 0.000 0.560 186 G N 2.404 111.152 108.800 -0.087 0.000 5.005 186 G HA2 -0.277 3.409 3.960 -0.455 0.000 0.251 186 G HA3 -0.277 3.409 3.960 -0.455 0.000 0.251 186 G C 0.812 175.567 174.900 -0.241 0.000 1.536 186 G CA 0.758 45.770 45.100 -0.146 0.000 1.060 186 G HN 2.068 nan 8.290 nan 0.000 0.683 187 N N 0.276 118.781 118.700 -0.325 0.000 2.776 187 N HA -0.255 4.211 4.740 -0.455 0.000 0.249 187 N C 0.569 175.919 175.510 -0.267 0.000 1.111 187 N CA 1.435 54.338 53.050 -0.246 0.000 0.711 187 N CB -1.259 37.173 38.487 -0.091 0.000 1.065 187 N HN 1.485 nan 8.380 nan 0.000 0.556 188 H N -2.250 116.307 119.070 -0.855 0.000 3.237 188 H HA -0.166 4.117 4.556 -0.455 0.000 0.231 188 H C -0.651 174.286 175.328 -0.651 0.000 1.148 188 H CA 1.387 56.717 56.048 -1.197 0.000 1.155 188 H CB -1.227 28.214 29.762 -0.534 0.000 1.210 188 H HN 0.438 nan 8.280 nan 0.000 0.317 189 D N 0.217 120.409 120.400 -0.346 0.000 2.427 189 D HA 0.180 4.547 4.640 -0.455 0.000 0.226 189 D C -1.567 174.796 176.300 0.105 0.000 1.076 189 D CA -2.614 51.373 54.000 -0.021 0.000 0.849 189 D CB 1.328 42.142 40.800 0.023 0.000 1.052 189 D HN -0.065 nan 8.370 nan 0.000 0.515 190 P HA -0.263 nan 4.420 nan 0.000 0.219 190 P C 1.448 178.694 177.300 -0.090 0.000 1.161 190 P CA 1.937 65.017 63.100 -0.032 0.000 0.909 190 P CB 0.005 31.616 31.700 -0.150 0.000 0.793 191 S N -0.685 114.945 115.700 -0.116 0.000 2.440 191 S HA -0.188 4.008 4.470 -0.455 0.000 0.240 191 S C 1.763 176.324 174.600 -0.065 0.000 1.014 191 S CA 0.939 59.056 58.200 -0.138 0.000 0.980 191 S CB -0.971 62.036 63.200 -0.320 0.000 0.775 191 S HN 0.123 nan 8.310 nan 0.000 0.499 192 R N 0.168 120.646 120.500 -0.038 0.000 2.328 192 R HA 0.248 4.315 4.340 -0.455 0.000 0.200 192 R C 0.183 176.458 176.300 -0.041 0.000 0.983 192 R CA 0.349 56.434 56.100 -0.026 0.000 1.062 192 R CB -0.200 30.084 30.300 -0.027 0.000 0.956 192 R HN 0.495 nan 8.270 nan 0.000 0.479 193 M N -0.257 119.319 119.600 -0.041 0.000 2.821 193 M HA 0.394 4.601 4.480 -0.455 0.000 0.304 193 M C -0.385 175.941 176.300 0.044 0.000 1.233 193 M CA -0.653 54.630 55.300 -0.027 0.000 0.851 193 M CB 2.024 34.578 32.600 -0.077 0.000 1.723 193 M HN -0.298 nan 8.290 nan 0.000 0.493 194 K N 0.432 120.910 120.400 0.130 0.000 2.513 194 K HA 0.634 4.681 4.320 -0.455 0.000 0.251 194 K C -1.211 175.534 176.600 0.242 0.000 0.939 194 K CA -0.422 55.953 56.287 0.147 0.000 0.793 194 K CB 2.570 35.106 32.500 0.061 0.000 1.241 194 K HN 0.859 nan 8.250 nan 0.000 0.431 195 A N 2.523 125.424 122.820 0.135 0.000 2.450 195 A HA 0.384 4.430 4.320 -0.455 0.000 0.255 195 A C -0.096 177.379 177.584 -0.180 0.000 1.096 195 A CA -0.321 51.552 52.037 -0.274 0.000 0.778 195 A CB -0.012 18.802 19.000 -0.310 0.000 1.031 195 A HN 0.460 nan 8.150 nan 0.000 0.494 196 V N 1.022 120.786 119.914 -0.249 0.000 2.735 196 V HA 0.804 4.651 4.120 -0.455 0.000 0.310 196 V C -0.510 175.471 176.094 -0.189 0.000 1.061 196 V CA -0.856 61.335 62.300 -0.182 0.000 0.913 196 V CB 1.445 33.211 31.823 -0.096 0.000 1.005 196 V HN 0.651 nan 8.190 nan 0.000 0.428 197 I N 4.970 125.422 120.570 -0.197 0.000 2.441 197 I HA 0.679 4.576 4.170 -0.455 0.000 0.295 197 I C -0.426 175.524 176.117 -0.278 0.000 0.994 197 I CA -0.602 60.606 61.300 -0.154 0.000 1.144 197 I CB 1.731 39.749 38.000 0.029 0.000 1.314 197 I HN 0.907 nan 8.210 nan 0.000 0.445 198 Y N 2.928 123.126 120.300 -0.171 0.000 2.686 198 Y HA 0.826 5.103 4.550 -0.455 0.000 0.330 198 Y C -0.399 175.529 175.900 0.046 0.000 1.082 198 Y CA -1.499 56.541 58.100 -0.100 0.000 1.158 198 Y CB 1.134 39.655 38.460 0.102 0.000 1.333 198 Y HN 0.405 nan 8.280 nan 0.000 0.519 199 S N 0.311 116.112 115.700 0.169 0.000 2.542 199 S HA 0.531 4.728 4.470 -0.455 0.000 0.293 199 S C -1.494 173.104 174.600 -0.002 0.000 1.089 199 S CA -0.912 57.196 58.200 -0.154 0.000 0.961 199 S CB 1.165 64.099 63.200 -0.444 0.000 1.062 199 S HN 0.670 nan 8.310 nan 0.000 0.483 200 K N 2.089 122.410 120.400 -0.131 0.000 2.270 200 K HA 0.419 4.466 4.320 -0.455 0.000 0.255 200 K C -1.283 175.300 176.600 -0.029 0.000 0.936 200 K CA -0.564 55.563 56.287 -0.266 0.000 0.809 200 K CB 0.930 33.124 32.500 -0.510 0.000 1.131 200 K HN 0.798 nan 8.250 nan 0.000 0.427 201 H N 2.890 121.841 119.070 -0.199 0.000 2.472 201 H HA 0.463 4.746 4.556 -0.454 0.000 0.338 201 H C -0.736 174.298 175.328 -0.489 0.000 1.133 201 H CA -0.845 54.911 56.048 -0.487 0.000 1.216 201 H CB 1.022 30.183 29.762 -1.002 0.000 1.497 201 H HN 0.480 nan 8.280 nan 0.000 0.500 202 F N -0.548 119.246 119.950 -0.260 0.000 2.817 202 F HA 0.283 4.537 4.527 -0.456 0.000 0.317 202 F C -2.145 173.781 175.800 0.210 0.000 1.168 202 F CA -1.524 56.478 58.000 0.003 0.000 0.911 202 F CB 1.172 40.083 39.000 -0.149 0.000 1.337 202 F HN 0.513 nan 8.300 nan 0.000 0.464 203 W N 3.058 124.362 121.300 0.005 0.000 2.469 203 W HA 0.385 4.771 4.660 -0.456 0.000 0.320 203 W C 0.926 177.411 176.519 -0.058 0.000 1.086 203 W CA -0.062 57.226 57.345 -0.095 0.000 1.211 203 W CB 2.400 31.866 29.460 0.010 0.000 1.298 203 W HN 0.964 nan 8.180 nan 0.000 0.525 204 S N 3.316 118.495 115.700 -0.870 0.000 2.371 204 S HA -0.037 4.160 4.470 -0.455 0.000 0.224 204 S C 1.140 175.599 174.600 -0.234 0.000 1.029 204 S CA 1.126 59.074 58.200 -0.420 0.000 0.978 204 S CB -0.549 62.341 63.200 -0.518 0.000 0.833 204 S HN 0.570 nan 8.310 nan 0.000 0.466 205 G N 1.322 109.765 108.800 -0.595 0.000 2.621 205 G HA2 0.408 4.095 3.960 -0.455 0.000 0.306 205 G HA3 0.408 4.095 3.960 -0.455 0.000 0.306 205 G C 0.188 175.266 174.900 0.296 0.000 0.893 205 G CA -0.579 44.534 45.100 0.022 0.000 1.486 205 G HN 0.639 nan 8.290 nan 0.000 0.477 206 Q N 1.018 120.970 119.800 0.253 0.000 2.219 206 Q HA 0.056 4.123 4.340 -0.455 0.000 0.209 206 Q C -0.150 175.965 176.000 0.193 0.000 0.854 206 Q CA -0.446 55.530 55.803 0.287 0.000 0.960 206 Q CB 1.006 29.939 28.738 0.324 0.000 1.116 206 Q HN 0.524 nan 8.270 nan 0.000 0.500 207 D N 0.480 120.968 120.400 0.146 0.000 2.312 207 D HA 0.071 4.438 4.640 -0.455 0.000 0.252 207 D C 0.738 177.089 176.300 0.084 0.000 1.150 207 D CA -0.062 53.997 54.000 0.098 0.000 0.870 207 D CB 1.149 41.989 40.800 0.067 0.000 1.153 207 D HN -0.158 nan 8.370 nan 0.000 0.457 208 R N 1.386 121.928 120.500 0.070 0.000 2.105 208 R HA -0.053 4.014 4.340 -0.455 0.000 0.239 208 R C 1.816 178.143 176.300 0.045 0.000 1.135 208 R CA 1.132 57.265 56.100 0.055 0.000 0.967 208 R CB -0.297 30.030 30.300 0.045 0.000 0.861 208 R HN 0.275 nan 8.270 nan 0.000 0.442 209 S N -0.107 115.618 115.700 0.041 0.000 2.650 209 S HA 0.095 4.291 4.470 -0.455 0.000 0.219 209 S C 0.450 175.072 174.600 0.037 0.000 0.960 209 S CA -0.172 58.048 58.200 0.034 0.000 0.925 209 S CB 0.065 63.281 63.200 0.027 0.000 0.775 209 S HN 0.197 nan 8.310 nan 0.000 0.525 210 S N 3.065 118.793 115.700 0.048 0.000 2.549 210 S HA 0.177 4.373 4.470 -0.455 0.000 0.283 210 S C 0.632 175.261 174.600 0.047 0.000 1.320 210 S CA -0.585 57.646 58.200 0.053 0.000 1.058 210 S CB 0.280 63.526 63.200 0.077 0.000 0.882 210 S HN 0.574 nan 8.310 nan 0.000 0.498 211 S N 4.500 120.228 115.700 0.046 0.000 2.558 211 S HA 0.197 4.394 4.470 -0.455 0.000 0.291 211 S C 1.535 176.162 174.600 0.044 0.000 1.306 211 S CA -0.187 58.040 58.200 0.045 0.000 1.056 211 S CB 0.627 63.858 63.200 0.053 0.000 0.836 211 S HN 1.051 nan 8.310 nan 0.000 0.504 212 A N 2.936 125.772 122.820 0.027 0.000 1.927 212 A HA -0.193 3.854 4.320 -0.455 0.000 0.220 212 A C 1.816 179.382 177.584 -0.030 0.000 1.185 212 A CA 2.162 54.197 52.037 -0.002 0.000 0.639 212 A CB -1.264 17.723 19.000 -0.022 0.000 0.820 212 A HN 0.918 nan 8.150 nan 0.000 0.451 213 D N -0.356 120.046 120.400 0.003 0.000 2.158 213 D HA -0.134 4.232 4.640 -0.455 0.000 0.197 213 D C 1.968 178.336 176.300 0.112 0.000 0.995 213 D CA 1.266 55.287 54.000 0.033 0.000 0.846 213 D CB -0.063 40.855 40.800 0.196 0.000 0.941 213 D HN 0.310 nan 8.370 nan 0.000 0.456 214 K N 0.343 120.817 120.400 0.123 0.000 2.057 214 K HA 0.009 4.056 4.320 -0.455 0.000 0.206 214 K C 2.048 178.798 176.600 0.251 0.000 1.050 214 K CA 0.487 56.864 56.287 0.150 0.000 0.935 214 K CB -0.242 32.315 32.500 0.096 0.000 0.715 214 K HN 0.096 nan 8.250 nan 0.000 0.439 215 R N 1.560 122.192 120.500 0.219 0.000 2.127 215 R HA -0.125 3.942 4.340 -0.455 0.000 0.238 215 R C 2.083 178.531 176.300 0.248 0.000 1.134 215 R CA 1.427 57.703 56.100 0.292 0.000 0.975 215 R CB -0.051 30.320 30.300 0.119 0.000 0.865 215 R HN 0.479 nan 8.270 nan 0.000 0.447 216 K N -1.983 118.462 120.400 0.076 0.000 2.350 216 K HA 0.048 4.095 4.320 -0.455 0.000 0.196 216 K C 1.406 178.067 176.600 0.103 0.000 1.084 216 K CA 0.442 56.645 56.287 -0.139 0.000 0.967 216 K CB 0.008 32.236 32.500 -0.453 0.000 0.950 216 K HN 0.170 nan 8.250 nan 0.000 0.512 217 Y N 1.569 122.057 120.300 0.312 0.000 2.478 217 Y HA 0.280 4.556 4.550 -0.456 0.000 0.261 217 Y C 0.638 176.688 175.900 0.250 0.000 1.127 217 Y CA -0.230 58.042 58.100 0.286 0.000 1.288 217 Y CB 1.238 39.793 38.460 0.158 0.000 1.084 217 Y HN 0.314 nan 8.280 nan 0.000 0.530 218 G N 1.270 110.264 108.800 0.324 0.000 2.770 218 G HA2 -0.188 3.499 3.960 -0.455 0.000 0.686 218 G HA3 -0.188 3.499 3.960 -0.455 0.000 0.686 218 G C -1.721 173.113 174.900 -0.110 0.000 1.180 218 G CA -1.035 43.904 45.100 -0.268 0.000 0.767 218 G HN 0.057 nan 8.290 nan 0.000 0.646 219 D N 2.820 123.085 120.400 -0.225 0.000 2.393 219 D HA 0.418 4.785 4.640 -0.455 0.000 0.232 219 D C -0.286 175.956 176.300 -0.097 0.000 1.192 219 D CA -1.957 51.979 54.000 -0.106 0.000 0.882 219 D CB 1.447 42.192 40.800 -0.090 0.000 1.038 219 D HN 0.121 nan 8.370 nan 0.000 0.499 220 P HA -0.082 nan 4.420 nan 0.000 0.225 220 P C 0.228 177.426 177.300 -0.169 0.000 1.148 220 P CA 0.867 63.954 63.100 -0.022 0.000 0.779 220 P CB 0.595 32.407 31.700 0.187 0.000 0.780 221 D N -0.828 119.496 120.400 -0.127 0.000 2.379 221 D HA 0.169 4.535 4.640 -0.455 0.000 0.208 221 D C 0.865 177.041 176.300 -0.208 0.000 1.065 221 D CA 0.048 53.935 54.000 -0.188 0.000 0.848 221 D CB 0.376 41.105 40.800 -0.120 0.000 0.949 221 D HN 0.120 nan 8.370 nan 0.000 0.509 222 A N 0.119 122.832 122.820 -0.178 0.000 2.327 222 A HA 0.413 4.460 4.320 -0.455 0.000 0.283 222 A C 0.030 177.526 177.584 -0.147 0.000 1.127 222 A CA -0.382 51.490 52.037 -0.276 0.000 0.810 222 A CB -0.119 18.738 19.000 -0.238 0.000 1.066 222 A HN 0.183 nan 8.150 nan 0.000 0.492 223 F N -0.624 119.320 119.950 -0.010 0.000 3.100 223 F HA -0.211 4.043 4.527 -0.454 0.000 0.283 223 F C 1.126 176.983 175.800 0.096 0.000 0.900 223 F CA 0.932 58.973 58.000 0.068 0.000 1.010 223 F CB -1.391 37.709 39.000 0.166 0.000 1.029 223 F HN 0.657 nan 8.300 nan 0.000 0.637 224 R N 1.843 122.332 120.500 -0.018 0.000 2.489 224 R HA 0.141 4.208 4.340 -0.455 0.000 0.287 224 R C -1.823 174.423 176.300 -0.089 0.000 1.053 224 R CA -1.140 54.833 56.100 -0.212 0.000 1.036 224 R CB 0.283 30.254 30.300 -0.549 0.000 0.966 224 R HN -0.055 nan 8.270 nan 0.000 0.432 225 P HA 0.019 nan 4.420 nan 0.000 0.272 225 P C -0.930 176.335 177.300 -0.060 0.000 1.223 225 P CA -0.262 62.849 63.100 0.019 0.000 0.784 225 P CB 0.623 32.391 31.700 0.112 0.000 0.923 226 A N 4.271 127.067 122.820 -0.041 0.000 2.515 226 A HA 0.219 4.266 4.320 -0.455 0.000 0.263 226 A C -1.265 176.305 177.584 -0.023 0.000 1.096 226 A CA -0.773 51.236 52.037 -0.046 0.000 0.769 226 A CB -0.975 18.000 19.000 -0.042 0.000 1.040 226 A HN 0.385 nan 8.150 nan 0.000 0.505 227 P HA -0.095 nan 4.420 nan 0.000 0.222 227 P C 1.577 178.876 177.300 -0.000 0.000 1.147 227 P CA 1.649 64.745 63.100 -0.006 0.000 0.790 227 P CB 0.269 31.963 31.700 -0.008 0.000 0.780 228 G N -0.344 108.451 108.800 -0.008 0.000 2.404 228 G HA2 -0.171 3.516 3.960 -0.455 0.000 0.213 228 G HA3 -0.171 3.516 3.960 -0.455 0.000 0.213 228 G C 1.480 176.377 174.900 -0.005 0.000 1.189 228 G CA 1.391 46.486 45.100 -0.010 0.000 0.796 228 G HN 0.313 nan 8.290 nan 0.000 0.532 229 T N -1.732 112.821 114.554 -0.002 0.000 2.857 229 T HA 0.276 4.352 4.350 -0.455 0.000 0.266 229 T C 2.141 176.922 174.700 0.135 0.000 1.048 229 T CA 1.311 63.424 62.100 0.021 0.000 1.139 229 T CB -0.323 68.533 68.868 -0.020 0.000 0.874 229 T HN 1.399 nan 8.240 nan 0.000 0.455 230 G N 1.236 110.110 108.800 0.123 0.000 2.179 230 G HA2 -0.229 3.458 3.960 -0.455 0.000 0.260 230 G HA3 -0.229 3.458 3.960 -0.455 0.000 0.260 230 G C 0.018 175.000 174.900 0.136 0.000 0.977 230 G CA 0.152 45.376 45.100 0.206 0.000 0.641 230 G HN 0.629 nan 8.290 nan 0.000 0.533 231 L N 0.577 121.770 121.223 -0.049 0.000 2.453 231 L HA 0.496 4.563 4.340 -0.455 0.000 0.272 231 L C 0.994 177.790 176.870 -0.124 0.000 1.182 231 L CA -0.120 54.542 54.840 -0.297 0.000 0.858 231 L CB 1.377 43.259 42.059 -0.296 0.000 1.120 231 L HN 0.187 nan 8.230 nan 0.000 0.474 232 V N 2.496 122.342 119.914 -0.112 0.000 2.483 232 V HA 0.330 4.176 4.120 -0.455 0.000 0.295 232 V C -0.570 175.528 176.094 0.007 0.000 1.035 232 V CA -0.718 61.594 62.300 0.020 0.000 0.896 232 V CB 1.900 33.833 31.823 0.182 0.000 0.986 232 V HN 0.787 nan 8.190 nan 0.000 0.447 233 D N 6.199 126.618 120.400 0.031 0.000 2.339 233 D HA 0.237 4.604 4.640 -0.455 0.000 0.241 233 D C 0.715 177.090 176.300 0.125 0.000 1.183 233 D CA -0.242 53.770 54.000 0.019 0.000 0.859 233 D CB 1.144 41.925 40.800 -0.032 0.000 1.067 233 D HN 0.520 nan 8.370 nan 0.000 0.484 234 M N 2.599 122.256 119.600 0.096 0.000 2.561 234 M HA -0.046 4.160 4.480 -0.455 0.000 0.238 234 M C 1.873 178.253 176.300 0.134 0.000 1.131 234 M CA 0.239 55.619 55.300 0.132 0.000 1.046 234 M CB -0.763 31.795 32.600 -0.070 0.000 1.532 234 M HN 0.545 nan 8.290 nan 0.000 0.497 235 S N 0.612 116.359 115.700 0.078 0.000 2.400 235 S HA -0.141 4.056 4.470 -0.455 0.000 0.232 235 S C 1.961 176.609 174.600 0.080 0.000 1.025 235 S CA 0.938 59.169 58.200 0.052 0.000 0.993 235 S CB -0.412 62.798 63.200 0.016 0.000 0.808 235 S HN 0.488 nan 8.310 nan 0.000 0.478 236 R N 1.118 121.673 120.500 0.093 0.000 2.316 236 R HA 0.090 4.157 4.340 -0.455 0.000 0.202 236 R C -0.114 176.399 176.300 0.355 0.000 1.029 236 R CA 0.641 56.804 56.100 0.105 0.000 1.018 236 R CB -0.360 29.842 30.300 -0.164 0.000 0.888 236 R HN 0.462 nan 8.270 nan 0.000 0.471 237 D N 0.861 121.513 120.400 0.419 0.000 2.348 237 D HA -0.027 4.340 4.640 -0.455 0.000 0.259 237 D C 0.165 176.550 176.300 0.142 0.000 1.296 237 D CA 0.268 54.407 54.000 0.231 0.000 0.931 237 D CB 0.519 41.226 40.800 -0.156 0.000 1.067 237 D HN 0.021 nan 8.370 nan 0.000 0.503 238 R N 2.920 123.536 120.500 0.193 0.000 2.426 238 R HA 0.166 4.232 4.340 -0.455 0.000 0.263 238 R C 0.109 176.520 176.300 0.185 0.000 0.961 238 R CA -0.385 55.809 56.100 0.156 0.000 1.086 238 R CB -0.269 30.121 30.300 0.150 0.000 1.186 238 R HN 0.431 nan 8.270 nan 0.000 0.537 239 N N 1.267 120.109 118.700 0.236 0.000 2.714 239 N HA -0.223 4.244 4.740 -0.455 0.000 0.252 239 N C -0.685 175.012 175.510 0.312 0.000 1.014 239 N CA 0.992 54.268 53.050 0.377 0.000 0.735 239 N CB -1.065 37.737 38.487 0.524 0.000 0.924 239 N HN 0.372 nan 8.380 nan 0.000 0.540 240 I N 1.402 122.144 120.570 0.287 0.000 2.336 240 I HA 0.265 4.162 4.170 -0.455 0.000 0.292 240 I C -1.673 174.590 176.117 0.243 0.000 0.991 240 I CA -1.936 59.502 61.300 0.230 0.000 1.227 240 I CB 1.546 39.674 38.000 0.212 0.000 1.366 240 I HN -0.119 nan 8.210 nan 0.000 0.466 241 P HA -0.004 nan 4.420 nan 0.000 0.271 241 P C -0.489 176.743 177.300 -0.114 0.000 1.233 241 P CA -0.491 62.646 63.100 0.061 0.000 0.789 241 P CB 0.532 32.252 31.700 0.033 0.000 0.951 242 R N 1.202 121.394 120.500 -0.512 0.000 2.485 242 R HA 0.052 4.119 4.340 -0.455 0.000 0.304 242 R C -0.077 175.922 176.300 -0.502 0.000 0.934 242 R CA 0.365 55.762 56.100 -1.171 0.000 1.102 242 R CB -0.241 28.790 30.300 -2.115 0.000 0.906 242 R HN 0.439 nan 8.270 nan 0.000 0.407 243 S N 6.755 122.202 115.700 -0.422 0.000 2.549 243 S HA 0.128 4.324 4.470 -0.455 0.000 0.283 243 S C -2.065 172.479 174.600 -0.094 0.000 1.320 243 S CA -0.959 57.144 58.200 -0.162 0.000 1.058 243 S CB 0.877 64.010 63.200 -0.112 0.000 0.882 243 S HN 0.570 nan 8.310 nan 0.000 0.498 244 P HA -0.017 nan 4.420 nan 0.000 0.264 244 P C 0.337 177.670 177.300 0.055 0.000 1.173 244 P CA 0.223 63.394 63.100 0.117 0.000 0.761 244 P CB 0.346 32.055 31.700 0.014 0.000 0.794 245 T N 0.723 115.355 114.554 0.129 0.000 3.065 245 T HA 0.014 4.091 4.350 -0.455 0.000 0.234 245 T C 1.134 175.865 174.700 0.052 0.000 1.017 245 T CA 0.880 63.029 62.100 0.081 0.000 1.292 245 T CB -0.693 68.269 68.868 0.156 0.000 1.005 245 T HN 0.654 nan 8.240 nan 0.000 0.423 246 S N 2.141 117.868 115.700 0.045 0.000 2.641 246 S HA 0.184 4.381 4.470 -0.455 0.000 0.261 246 S C -1.877 172.711 174.600 -0.020 0.000 1.257 246 S CA -0.981 57.225 58.200 0.011 0.000 0.983 246 S CB 0.236 63.440 63.200 0.006 0.000 0.990 246 S HN 0.051 nan 8.310 nan 0.000 0.572 247 P HA 0.160 nan 4.420 nan 0.000 0.226 247 P C 1.525 178.776 177.300 -0.080 0.000 1.153 247 P CA 0.990 64.059 63.100 -0.052 0.000 0.777 247 P CB -0.516 31.161 31.700 -0.039 0.000 0.794 248 G N 0.286 109.040 108.800 -0.077 0.000 2.432 248 G HA2 -0.205 3.482 3.960 -0.455 0.000 0.219 248 G HA3 -0.205 3.482 3.960 -0.455 0.000 0.219 248 G C 0.507 175.303 174.900 -0.173 0.000 1.135 248 G CA 0.268 45.307 45.100 -0.102 0.000 0.767 248 G HN 0.295 nan 8.290 nan 0.000 0.550 249 E N 0.915 120.991 120.200 -0.206 0.000 1.944 249 E HA 0.440 4.517 4.350 -0.455 0.000 0.272 249 E C 0.512 176.733 176.600 -0.631 0.000 1.195 249 E CA -0.273 55.870 56.400 -0.428 0.000 0.926 249 E CB 0.718 30.257 29.700 -0.267 0.000 1.051 249 E HN 0.227 nan 8.360 nan 0.000 0.404 250 G N 2.506 110.897 108.800 -0.683 0.000 2.371 250 G HA2 0.530 4.217 3.960 -0.455 0.000 0.326 250 G HA3 0.530 4.217 3.960 -0.455 0.000 0.326 250 G C -0.981 173.351 174.900 -0.947 0.000 1.127 250 G CA -0.480 44.239 45.100 -0.634 0.000 0.885 250 G HN 0.341 nan 8.290 nan 0.000 0.477 251 F N 1.207 121.045 119.950 -0.188 0.000 2.529 251 F HA 0.401 4.654 4.527 -0.456 0.000 0.320 251 F C 0.589 176.270 175.800 -0.197 0.000 1.118 251 F CA -1.034 56.817 58.000 -0.248 0.000 0.915 251 F CB 2.469 41.275 39.000 -0.324 0.000 1.161 251 F HN 0.477 nan 8.300 nan 0.000 0.445 252 V N 0.444 120.350 119.914 -0.014 0.000 2.881 252 V HA 0.177 4.023 4.120 -0.455 0.000 0.303 252 V C 0.740 176.884 176.094 0.084 0.000 1.070 252 V CA -0.646 61.657 62.300 0.006 0.000 1.074 252 V CB 0.954 32.791 31.823 0.023 0.000 1.012 252 V HN 0.877 nan 8.190 nan 0.000 0.482 253 N N 1.702 120.387 118.700 -0.026 0.000 2.270 253 N HA 0.060 4.527 4.740 -0.455 0.000 0.181 253 N C 0.051 175.711 175.510 0.249 0.000 1.016 253 N CA 1.482 54.549 53.050 0.028 0.000 0.870 253 N CB -0.403 38.044 38.487 -0.067 0.000 0.979 253 N HN 0.879 nan 8.380 nan 0.000 0.431 254 F N -3.499 116.716 119.950 0.442 0.000 2.858 254 F HA 0.648 4.901 4.527 -0.457 0.000 0.319 254 F C -1.725 174.137 175.800 0.104 0.000 1.166 254 F CA -1.724 56.406 58.000 0.217 0.000 0.899 254 F CB 0.516 39.525 39.000 0.015 0.000 1.332 254 F HN -0.232 nan 8.300 nan 0.000 0.461 255 D N -0.633 119.788 120.400 0.034 0.000 2.601 255 D HA 0.559 4.926 4.640 -0.455 0.000 0.230 255 D C -2.106 174.299 176.300 0.176 0.000 1.106 255 D CA -0.426 53.727 54.000 0.255 0.000 0.873 255 D CB 2.218 43.087 40.800 0.115 0.000 1.515 255 D HN 0.571 nan 8.370 nan 0.000 0.468 256 Y N -0.204 120.348 120.300 0.420 0.000 2.421 256 Y HA 0.589 4.866 4.550 -0.455 0.000 0.339 256 Y C 0.539 176.504 175.900 0.108 0.000 0.996 256 Y CA -0.852 57.391 58.100 0.239 0.000 1.046 256 Y CB 2.784 41.292 38.460 0.081 0.000 1.226 256 Y HN 0.397 nan 8.280 nan 0.000 0.445 257 G N 2.844 111.484 108.800 -0.267 0.000 2.626 257 G HA2 0.211 3.898 3.960 -0.455 0.000 0.304 257 G HA3 0.211 3.898 3.960 -0.455 0.000 0.304 257 G C -1.819 173.056 174.900 -0.041 0.000 1.385 257 G CA -0.581 44.212 45.100 -0.510 0.000 0.957 257 G HN 0.649 nan 8.290 nan 0.000 0.504 258 W N 5.703 126.956 121.300 -0.078 0.000 2.388 258 W HA 0.305 4.691 4.660 -0.457 0.000 0.308 258 W C -0.507 175.803 176.519 -0.348 0.000 1.263 258 W CA -0.849 56.432 57.345 -0.107 0.000 1.286 258 W CB 0.876 30.314 29.460 -0.037 0.000 1.294 258 W HN 0.531 nan 8.180 nan 0.000 0.493 259 F N 4.851 124.015 119.950 -1.310 0.000 2.419 259 F HA 0.243 4.500 4.527 -0.450 0.000 0.283 259 F C 1.645 176.724 175.800 -1.203 0.000 1.044 259 F CA 1.869 58.952 58.000 -1.529 0.000 1.376 259 F CB 0.083 37.922 39.000 -1.934 0.000 1.131 259 F HN 0.551 nan 8.300 nan 0.000 0.585 260 G N 1.078 108.930 108.800 -1.579 0.000 2.779 260 G HA2 -0.159 3.528 3.960 -0.455 0.000 0.284 260 G HA3 -0.159 3.528 3.960 -0.455 0.000 0.284 260 G C 0.432 174.875 174.900 -0.762 0.000 1.326 260 G CA 0.168 44.522 45.100 -1.243 0.000 0.983 260 G HN 1.387 nan 8.290 nan 0.000 0.555 261 A N -0.578 121.744 122.820 -0.831 0.000 2.816 261 A HA 0.621 4.667 4.320 -0.455 0.000 0.208 261 A C 0.207 177.542 177.584 -0.415 0.000 0.896 261 A CA 0.816 52.579 52.037 -0.455 0.000 1.183 261 A CB 0.069 18.965 19.000 -0.173 0.000 1.249 261 A HN 0.711 nan 8.150 nan 0.000 0.484 262 Q N 0.076 119.392 119.800 -0.807 0.000 2.428 262 Q HA 0.242 4.309 4.340 -0.455 0.000 0.276 262 Q C 1.538 177.520 176.000 -0.031 0.000 1.059 262 Q CA 0.854 56.451 55.803 -0.344 0.000 0.923 262 Q CB 0.682 29.205 28.738 -0.358 0.000 1.283 262 Q HN 0.587 nan 8.270 nan 0.000 0.447 263 T N -2.676 111.873 114.554 -0.009 0.000 3.037 263 T HA -0.009 4.068 4.350 -0.455 0.000 0.251 263 T C 0.509 175.240 174.700 0.051 0.000 1.079 263 T CA -0.074 62.041 62.100 0.025 0.000 1.067 263 T CB 0.181 69.052 68.868 0.005 0.000 0.948 263 T HN 0.554 nan 8.240 nan 0.000 0.496 264 E N 1.927 122.171 120.200 0.073 0.000 3.484 264 E HA 0.027 4.104 4.350 -0.455 0.000 0.226 264 E C 1.170 177.828 176.600 0.096 0.000 0.976 264 E CA 0.379 56.840 56.400 0.102 0.000 0.922 264 E CB -0.566 29.224 29.700 0.149 0.000 0.897 264 E HN 0.510 nan 8.360 nan 0.000 0.572 265 A N 4.352 127.205 122.820 0.055 0.000 2.121 265 A HA -0.120 3.926 4.320 -0.455 0.000 0.218 265 A C 0.975 178.575 177.584 0.028 0.000 1.154 265 A CA 1.024 53.075 52.037 0.023 0.000 0.679 265 A CB -0.010 18.996 19.000 0.010 0.000 0.795 265 A HN 0.556 nan 8.150 nan 0.000 0.458 266 D N -0.248 120.196 120.400 0.074 0.000 2.456 266 D HA 0.554 4.921 4.640 -0.455 0.000 0.219 266 D C 1.149 177.542 176.300 0.156 0.000 1.126 266 D CA 0.386 54.444 54.000 0.096 0.000 0.890 266 D CB 1.018 41.882 40.800 0.106 0.000 1.025 266 D HN 0.104 nan 8.370 nan 0.000 0.511 267 A N 4.191 127.085 122.820 0.123 0.000 1.873 267 A HA -0.252 3.795 4.320 -0.455 0.000 0.218 267 A C 1.793 179.595 177.584 0.363 0.000 1.193 267 A CA 1.604 53.771 52.037 0.216 0.000 0.629 267 A CB -0.420 18.613 19.000 0.055 0.000 0.826 267 A HN 0.579 nan 8.150 nan 0.000 0.447 268 D N -0.438 120.178 120.400 0.360 0.000 2.263 268 D HA -0.193 4.174 4.640 -0.455 0.000 0.193 268 D C 1.608 178.135 176.300 0.379 0.000 1.013 268 D CA 1.812 56.052 54.000 0.401 0.000 0.892 268 D CB -0.184 40.775 40.800 0.265 0.000 0.909 268 D HN 0.597 nan 8.370 nan 0.000 0.449 269 K N -0.675 119.916 120.400 0.318 0.000 2.404 269 K HA 0.088 4.135 4.320 -0.455 0.000 0.194 269 K C 0.529 177.329 176.600 0.334 0.000 1.023 269 K CA -0.049 56.413 56.287 0.291 0.000 1.094 269 K CB 0.583 33.210 32.500 0.212 0.000 0.841 269 K HN -0.047 nan 8.250 nan 0.000 0.523 270 T N 1.177 115.994 114.554 0.439 0.000 2.918 270 T HA 0.095 4.172 4.350 -0.455 0.000 0.302 270 T C -0.697 174.331 174.700 0.546 0.000 1.045 270 T CA -0.239 62.157 62.100 0.492 0.000 1.114 270 T CB 1.116 70.372 68.868 0.645 0.000 0.965 270 T HN -0.042 nan 8.240 nan 0.000 0.540 271 V N 5.006 125.112 119.914 0.321 0.000 2.394 271 V HA 0.615 4.461 4.120 -0.455 0.000 0.282 271 V C -1.595 174.555 176.094 0.093 0.000 1.031 271 V CA -0.897 61.596 62.300 0.321 0.000 0.881 271 V CB 0.764 32.753 31.823 0.277 0.000 0.982 271 V HN 0.889 nan 8.190 nan 0.000 0.451 272 W N 4.244 125.689 121.300 0.242 0.000 2.299 272 W HA 0.584 4.973 4.660 -0.452 0.000 0.319 272 W C 0.370 177.049 176.519 0.266 0.000 1.008 272 W CA -0.521 56.896 57.345 0.120 0.000 1.384 272 W CB 1.347 30.750 29.460 -0.095 0.000 1.220 272 W HN 0.566 nan 8.180 nan 0.000 0.402 273 T N 3.314 118.094 114.554 0.377 0.000 2.817 273 T HA 0.375 4.452 4.350 -0.455 0.000 0.293 273 T C -0.532 174.465 174.700 0.495 0.000 0.964 273 T CA -0.102 62.259 62.100 0.435 0.000 1.085 273 T CB 0.164 69.220 68.868 0.314 0.000 0.921 273 T HN 0.500 nan 8.240 nan 0.000 0.502 274 H N -0.779 118.446 119.070 0.259 0.000 3.087 274 H HA 0.608 4.891 4.556 -0.456 0.000 0.348 274 H C 0.086 175.544 175.328 0.216 0.000 1.092 274 H CA -1.514 54.686 56.048 0.252 0.000 1.285 274 H CB 0.480 30.465 29.762 0.372 0.000 1.875 274 H HN 0.740 nan 8.280 nan 0.000 0.512 275 G N 1.191 110.087 108.800 0.160 0.000 2.554 275 G HA2 -0.006 3.680 3.960 -0.455 0.000 0.238 275 G HA3 -0.006 3.680 3.960 -0.455 0.000 0.238 275 G C 0.661 175.568 174.900 0.011 0.000 1.259 275 G CA -0.077 45.071 45.100 0.079 0.000 0.843 275 G HN 0.902 nan 8.290 nan 0.000 0.582 276 N N 0.046 118.678 118.700 -0.113 0.000 2.166 276 N HA -0.039 4.428 4.740 -0.455 0.000 0.186 276 N C 0.712 176.109 175.510 -0.188 0.000 1.019 276 N CA 1.966 54.844 53.050 -0.286 0.000 0.856 276 N CB -0.291 37.935 38.487 -0.436 0.000 0.993 276 N HN 0.867 nan 8.380 nan 0.000 0.426 277 H N -4.748 114.385 119.070 0.106 0.000 2.849 277 H HA 0.308 4.592 4.556 -0.454 0.000 0.271 277 H C -0.823 174.611 175.328 0.177 0.000 1.461 277 H CA -1.574 54.553 56.048 0.131 0.000 1.146 277 H CB -0.399 29.367 29.762 0.007 0.000 1.834 277 H HN 0.024 nan 8.280 nan 0.000 0.555 278 Y N -0.841 119.681 120.300 0.369 0.000 2.394 278 Y HA 0.208 4.484 4.550 -0.456 0.000 0.351 278 Y C 0.613 176.722 175.900 0.349 0.000 1.272 278 Y CA -0.456 57.798 58.100 0.255 0.000 1.508 278 Y CB 0.378 38.898 38.460 0.100 0.000 1.369 278 Y HN 0.813 nan 8.280 nan 0.000 0.639 279 H N 1.912 121.095 119.070 0.188 0.000 3.089 279 H HA 0.440 4.725 4.556 -0.452 0.000 0.262 279 H C -0.913 174.402 175.328 -0.021 0.000 1.160 279 H CA -0.023 56.066 56.048 0.067 0.000 1.482 279 H CB 0.281 30.084 29.762 0.069 0.000 1.511 279 H HN 0.835 nan 8.280 nan 0.000 0.483 280 A N 7.757 130.381 122.820 -0.327 0.000 3.150 280 A HA 0.228 4.275 4.320 -0.455 0.000 0.328 280 A C -1.884 175.514 177.584 -0.309 0.000 1.104 280 A CA -1.230 50.620 52.037 -0.311 0.000 0.937 280 A CB 0.311 19.067 19.000 -0.407 0.000 1.073 280 A HN 0.591 nan 8.150 nan 0.000 0.497 281 P HA -0.123 nan 4.420 nan 0.000 0.226 281 P C 0.536 177.739 177.300 -0.162 0.000 1.153 281 P CA 0.972 63.894 63.100 -0.297 0.000 0.777 281 P CB -0.026 31.442 31.700 -0.386 0.000 0.794 282 N N -0.387 118.226 118.700 -0.144 0.000 2.571 282 N HA 0.092 4.559 4.740 -0.455 0.000 0.189 282 N C 1.048 176.511 175.510 -0.079 0.000 1.154 282 N CA 0.382 53.379 53.050 -0.088 0.000 0.907 282 N CB -0.001 38.448 38.487 -0.063 0.000 0.977 282 N HN 0.196 nan 8.380 nan 0.000 0.449 283 G N -1.544 107.193 108.800 -0.105 0.000 2.866 283 G HA2 0.287 3.973 3.960 -0.455 0.000 0.289 283 G HA3 0.287 3.973 3.960 -0.455 0.000 0.289 283 G C 0.167 174.989 174.900 -0.130 0.000 1.396 283 G CA -0.551 44.486 45.100 -0.105 0.000 0.848 283 G HN 0.013 nan 8.290 nan 0.000 0.515 284 S N -0.449 115.173 115.700 -0.130 0.000 2.368 284 S HA -0.053 4.143 4.470 -0.455 0.000 0.224 284 S C 2.377 176.870 174.600 -0.178 0.000 1.029 284 S CA 0.600 58.724 58.200 -0.126 0.000 0.988 284 S CB -0.362 62.774 63.200 -0.106 0.000 0.838 284 S HN 0.370 nan 8.310 nan 0.000 0.462 285 L N 1.144 122.196 121.223 -0.285 0.000 2.012 285 L HA 0.009 4.075 4.340 -0.455 0.000 0.210 285 L C 1.498 178.111 176.870 -0.428 0.000 1.073 285 L CA 1.287 55.826 54.840 -0.502 0.000 0.748 285 L CB -1.255 40.297 42.059 -0.844 0.000 0.891 285 L HN 0.627 nan 8.230 nan 0.000 0.431 286 G N -1.885 106.734 108.800 -0.302 0.000 2.592 286 G HA2 -0.021 3.666 3.960 -0.455 0.000 0.684 286 G HA3 -0.021 3.666 3.960 -0.455 0.000 0.684 286 G C -0.406 174.470 174.900 -0.040 0.000 1.291 286 G CA -0.539 44.495 45.100 -0.109 0.000 0.891 286 G HN 0.498 nan 8.290 nan 0.000 0.544 287 A N 0.191 123.040 122.820 0.049 0.000 2.498 287 A HA 0.535 4.582 4.320 -0.455 0.000 0.239 287 A C 1.093 178.968 177.584 0.486 0.000 1.068 287 A CA 1.054 53.194 52.037 0.171 0.000 0.766 287 A CB 0.215 19.355 19.000 0.234 0.000 1.003 287 A HN 1.983 nan 8.150 nan 0.000 0.497 288 M N 3.526 123.472 119.600 0.578 0.000 2.290 288 M HA 0.020 4.227 4.480 -0.455 0.000 0.356 288 M C -0.379 176.091 176.300 0.283 0.000 1.448 288 M CA 1.161 56.646 55.300 0.308 0.000 0.993 288 M CB -0.168 32.580 32.600 0.248 0.000 1.934 288 M HN 0.765 nan 8.290 nan 0.000 0.461 289 H N 3.257 122.302 119.070 -0.041 0.000 2.529 289 H HA 0.546 4.833 4.556 -0.449 0.000 0.348 289 H C -0.970 174.366 175.328 0.013 0.000 1.152 289 H CA -1.079 54.956 56.048 -0.021 0.000 1.202 289 H CB 2.217 31.971 29.762 -0.014 0.000 1.562 289 H HN 0.612 nan 8.280 nan 0.000 0.515 290 V N 3.865 123.757 119.914 -0.036 0.000 2.459 290 V HA 0.304 4.151 4.120 -0.455 0.000 0.295 290 V C -1.468 174.564 176.094 -0.103 0.000 1.029 290 V CA -0.499 61.757 62.300 -0.074 0.000 0.874 290 V CB 0.637 32.237 31.823 -0.371 0.000 0.985 290 V HN 0.510 nan 8.190 nan 0.000 0.438 291 Y N 3.951 124.188 120.300 -0.105 0.000 2.328 291 Y HA 0.539 4.819 4.550 -0.450 0.000 0.337 291 Y C 0.608 176.627 175.900 0.198 0.000 1.008 291 Y CA -0.795 57.326 58.100 0.035 0.000 1.129 291 Y CB 1.473 39.903 38.460 -0.051 0.000 1.185 291 Y HN 0.666 nan 8.280 nan 0.000 0.476 292 E N 1.995 122.423 120.200 0.380 0.000 2.070 292 E HA 0.370 4.447 4.350 -0.455 0.000 0.261 292 E C -0.782 176.089 176.600 0.452 0.000 0.926 292 E CA -0.434 56.225 56.400 0.433 0.000 0.760 292 E CB 0.796 30.747 29.700 0.418 0.000 1.133 292 E HN 0.373 nan 8.360 nan 0.000 0.420 293 S N 2.840 118.868 115.700 0.546 0.000 2.462 293 S HA 0.185 4.382 4.470 -0.455 0.000 0.294 293 S C 0.090 175.004 174.600 0.524 0.000 1.144 293 S CA -0.854 57.664 58.200 0.530 0.000 1.088 293 S CB 0.880 64.466 63.200 0.644 0.000 1.009 293 S HN 0.330 nan 8.310 nan 0.000 0.484 294 K N 1.567 122.224 120.400 0.428 0.000 2.591 294 K HA -0.081 3.966 4.320 -0.455 0.000 0.280 294 K C 0.854 177.739 176.600 0.475 0.000 0.964 294 K CA 0.193 56.743 56.287 0.438 0.000 1.014 294 K CB 0.182 32.880 32.500 0.330 0.000 0.877 294 K HN 0.656 nan 8.250 nan 0.000 0.502 295 F N 3.317 123.501 119.950 0.390 0.000 2.091 295 F HA -0.274 3.978 4.527 -0.457 0.000 0.299 295 F C 2.408 178.258 175.800 0.084 0.000 1.103 295 F CA 1.692 59.774 58.000 0.136 0.000 1.228 295 F CB 0.036 39.124 39.000 0.147 0.000 0.984 295 F HN 0.561 nan 8.300 nan 0.000 0.477 296 R N 0.000 120.535 120.500 0.058 0.000 2.170 296 R HA -0.203 3.864 4.340 -0.455 0.000 0.242 296 R C 1.509 177.736 176.300 -0.122 0.000 1.145 296 R CA 1.857 57.908 56.100 -0.082 0.000 0.984 296 R CB -1.021 29.320 30.300 0.069 0.000 0.869 296 R HN 0.310 nan 8.270 nan 0.000 0.455 297 N N 0.648 119.343 118.700 -0.007 0.000 2.132 297 N HA -0.144 4.323 4.740 -0.455 0.000 0.187 297 N C 1.202 176.677 175.510 -0.058 0.000 1.038 297 N CA 1.316 54.380 53.050 0.024 0.000 0.846 297 N CB -0.671 37.933 38.487 0.194 0.000 1.012 297 N HN 0.315 nan 8.380 nan 0.000 0.429 298 W N 2.341 123.536 121.300 -0.175 0.000 2.290 298 W HA -0.279 4.109 4.660 -0.454 0.000 0.323 298 W C 1.545 177.877 176.519 -0.311 0.000 1.260 298 W CA 2.506 59.678 57.345 -0.287 0.000 1.266 298 W CB -0.702 28.436 29.460 -0.537 0.000 1.149 298 W HN 0.181 nan 8.180 nan 0.000 0.482 299 S N -0.092 115.124 115.700 -0.806 0.000 2.561 299 S HA -0.140 4.056 4.470 -0.455 0.000 0.225 299 S C 1.355 175.656 174.600 -0.499 0.000 0.977 299 S CA 1.206 58.986 58.200 -0.701 0.000 0.926 299 S CB -0.082 62.690 63.200 -0.712 0.000 0.769 299 S HN 0.285 nan 8.310 nan 0.000 0.533 300 E N 2.514 122.451 120.200 -0.437 0.000 2.051 300 E HA -0.010 4.066 4.350 -0.455 0.000 0.192 300 E C 1.966 178.304 176.600 -0.437 0.000 0.991 300 E CA 1.714 57.895 56.400 -0.365 0.000 0.799 300 E CB -1.118 28.405 29.700 -0.295 0.000 0.748 300 E HN 0.517 nan 8.360 nan 0.000 0.449 301 G N -1.212 107.223 108.800 -0.609 0.000 2.496 301 G HA2 -0.096 3.591 3.960 -0.455 0.000 0.214 301 G HA3 -0.096 3.591 3.960 -0.455 0.000 0.214 301 G C 0.303 174.760 174.900 -0.737 0.000 1.234 301 G CA 0.957 45.524 45.100 -0.888 0.000 0.807 301 G HN 0.258 nan 8.290 nan 0.000 0.543 302 Y N -0.773 119.487 120.300 -0.066 0.000 2.612 302 Y HA 0.545 4.821 4.550 -0.457 0.000 0.334 302 Y C 1.765 177.574 175.900 -0.152 0.000 1.227 302 Y CA -0.482 57.556 58.100 -0.104 0.000 1.356 302 Y CB 1.385 39.734 38.460 -0.185 0.000 1.534 302 Y HN 0.041 nan 8.280 nan 0.000 0.576 303 S N -1.153 114.543 115.700 -0.007 0.000 2.670 303 S HA -0.004 4.193 4.470 -0.455 0.000 0.241 303 S C 0.902 175.382 174.600 -0.199 0.000 1.077 303 S CA 0.213 58.401 58.200 -0.019 0.000 0.899 303 S CB -0.107 63.153 63.200 0.100 0.000 0.835 303 S HN 0.713 nan 8.310 nan 0.000 0.481 304 D N 1.743 121.956 120.400 -0.312 0.000 2.286 304 D HA -0.165 4.202 4.640 -0.455 0.000 0.195 304 D C -0.124 175.880 176.300 -0.493 0.000 1.012 304 D CA 1.408 55.008 54.000 -0.667 0.000 0.901 304 D CB -0.279 39.852 40.800 -1.114 0.000 0.903 304 D HN 0.464 nan 8.370 nan 0.000 0.451 305 F N 0.182 120.162 119.950 0.050 0.000 2.445 305 F HA 0.241 4.494 4.527 -0.456 0.000 0.348 305 F C 0.299 176.051 175.800 -0.079 0.000 1.125 305 F CA -1.047 56.956 58.000 0.005 0.000 0.983 305 F CB 1.534 40.460 39.000 -0.124 0.000 1.198 305 F HN -0.209 nan 8.300 nan 0.000 0.436 306 D N 0.728 121.171 120.400 0.072 0.000 2.433 306 D HA 0.100 4.467 4.640 -0.455 0.000 0.211 306 D C 0.346 176.317 176.300 -0.548 0.000 1.114 306 D CA 0.028 53.891 54.000 -0.228 0.000 0.837 306 D CB 0.403 41.009 40.800 -0.324 0.000 0.984 306 D HN 0.179 nan 8.370 nan 0.000 0.505 307 R N -0.014 120.022 120.500 -0.774 0.000 2.725 307 R HA 0.729 4.796 4.340 -0.455 0.000 0.277 307 R C -0.231 175.526 176.300 -0.904 0.000 0.987 307 R CA -0.734 54.692 56.100 -1.124 0.000 0.901 307 R CB 2.175 31.595 30.300 -1.467 0.000 1.207 307 R HN 0.071 nan 8.270 nan 0.000 0.463 308 G N 0.155 108.614 108.800 -0.568 0.000 2.590 308 G HA2 0.637 4.324 3.960 -0.455 0.000 0.310 308 G HA3 0.637 4.324 3.960 -0.455 0.000 0.310 308 G C -1.187 173.769 174.900 0.093 0.000 1.347 308 G CA -0.399 44.661 45.100 -0.067 0.000 0.963 308 G HN 0.595 nan 8.290 nan 0.000 0.494 309 A N 1.765 124.640 122.820 0.090 0.000 2.330 309 A HA 0.754 4.801 4.320 -0.455 0.000 0.327 309 A C -1.505 175.919 177.584 -0.267 0.000 1.155 309 A CA -0.640 51.417 52.037 0.034 0.000 0.803 309 A CB 0.914 19.913 19.000 -0.002 0.000 1.208 309 A HN 0.657 nan 8.150 nan 0.000 0.477 310 Y N 1.660 122.054 120.300 0.157 0.000 2.417 310 Y HA 0.444 4.720 4.550 -0.457 0.000 0.336 310 Y C 0.405 176.330 175.900 0.042 0.000 0.961 310 Y CA -0.375 57.805 58.100 0.133 0.000 1.215 310 Y CB 1.818 40.422 38.460 0.241 0.000 1.120 310 Y HN 0.591 nan 8.280 nan 0.000 0.499 311 V N 5.110 124.904 119.914 -0.199 0.000 2.630 311 V HA 0.660 4.506 4.120 -0.455 0.000 0.305 311 V C -0.570 175.343 176.094 -0.303 0.000 1.046 311 V CA -0.754 61.353 62.300 -0.321 0.000 0.934 311 V CB 1.339 32.858 31.823 -0.507 0.000 1.003 311 V HN 0.643 nan 8.190 nan 0.000 0.451 312 I N 5.187 125.693 120.570 -0.107 0.000 2.460 312 I HA 0.623 4.520 4.170 -0.455 0.000 0.298 312 I C 0.335 176.372 176.117 -0.133 0.000 0.989 312 I CA -0.055 61.169 61.300 -0.127 0.000 1.173 312 I CB 1.970 39.945 38.000 -0.040 0.000 1.338 312 I HN 0.867 nan 8.210 nan 0.000 0.456 313 T N 4.467 118.913 114.554 -0.179 0.000 2.654 313 T HA 0.696 4.772 4.350 -0.455 0.000 0.289 313 T C -1.621 172.873 174.700 -0.343 0.000 1.062 313 T CA -0.407 61.645 62.100 -0.081 0.000 1.041 313 T CB 1.069 70.060 68.868 0.206 0.000 1.417 313 T HN 0.230 nan 8.240 nan 0.000 0.510 314 F N 1.052 121.033 119.950 0.052 0.000 2.588 314 F HA 0.723 4.976 4.527 -0.456 0.000 0.310 314 F C -0.070 175.696 175.800 -0.057 0.000 1.082 314 F CA -1.022 56.968 58.000 -0.016 0.000 0.929 314 F CB 1.687 40.630 39.000 -0.094 0.000 1.254 314 F HN 0.593 nan 8.300 nan 0.000 0.455 315 I N -0.496 120.114 120.570 0.067 0.000 2.846 315 I HA 0.763 4.659 4.170 -0.455 0.000 0.307 315 I C -2.935 172.911 176.117 -0.453 0.000 1.053 315 I CA -3.004 58.096 61.300 -0.335 0.000 1.050 315 I CB 2.031 39.865 38.000 -0.276 0.000 1.239 315 I HN 0.189 nan 8.210 nan 0.000 0.439 316 P HA -0.008 nan 4.420 nan 0.000 0.264 316 P C -0.193 176.895 177.300 -0.353 0.000 1.179 316 P CA 0.038 62.772 63.100 -0.610 0.000 0.763 316 P CB 0.516 31.742 31.700 -0.791 0.000 0.806 317 K N 1.667 121.987 120.400 -0.133 0.000 2.432 317 K HA -0.062 3.985 4.320 -0.455 0.000 0.196 317 K C 1.502 178.130 176.600 0.046 0.000 1.038 317 K CA 0.994 57.266 56.287 -0.026 0.000 0.986 317 K CB -0.064 32.432 32.500 -0.007 0.000 0.782 317 K HN 0.485 nan 8.250 nan 0.000 0.485 318 S N -0.606 115.142 115.700 0.079 0.000 2.436 318 S HA -0.030 4.166 4.470 -0.455 0.000 0.228 318 S C 0.338 175.134 174.600 0.325 0.000 1.014 318 S CA -0.327 57.983 58.200 0.183 0.000 0.950 318 S CB -0.290 63.033 63.200 0.206 0.000 0.784 318 S HN 0.168 nan 8.310 nan 0.000 0.504 319 W N 2.615 123.954 121.300 0.065 0.000 2.112 319 W HA 0.454 4.844 4.660 -0.450 0.000 0.349 319 W C 1.139 177.692 176.519 0.057 0.000 1.289 319 W CA -1.032 56.356 57.345 0.072 0.000 1.256 319 W CB -0.162 29.357 29.460 0.099 0.000 1.148 319 W HN 0.160 nan 8.180 nan 0.000 0.590 320 N N -0.327 118.539 118.700 0.276 0.000 2.234 320 N HA -0.050 4.417 4.740 -0.455 0.000 0.227 320 N C 1.364 176.987 175.510 0.189 0.000 1.151 320 N CA 0.479 53.632 53.050 0.171 0.000 0.865 320 N CB 0.040 38.570 38.487 0.071 0.000 1.066 320 N HN 0.400 nan 8.380 nan 0.000 0.515 321 T N -3.540 111.165 114.554 0.253 0.000 3.085 321 T HA 0.210 4.286 4.350 -0.455 0.000 0.263 321 T C 0.843 175.748 174.700 0.340 0.000 1.127 321 T CA 0.325 62.558 62.100 0.222 0.000 1.103 321 T CB 0.098 69.103 68.868 0.229 0.000 0.921 321 T HN 0.078 nan 8.240 nan 0.000 0.510 322 A N 2.837 125.848 122.820 0.319 0.000 3.218 322 A HA 0.584 4.630 4.320 -0.455 0.000 0.321 322 A C -2.497 175.106 177.584 0.032 0.000 1.012 322 A CA -1.552 50.604 52.037 0.197 0.000 0.948 322 A CB 0.492 19.612 19.000 0.199 0.000 1.050 322 A HN 0.383 nan 8.150 nan 0.000 0.492 323 P HA 0.155 nan 4.420 nan 0.000 0.274 323 P C -0.275 176.995 177.300 -0.050 0.000 1.260 323 P CA -0.040 63.071 63.100 0.018 0.000 0.793 323 P CB 1.064 32.815 31.700 0.086 0.000 1.048 324 D N -0.845 119.535 120.400 -0.033 0.000 2.144 324 D HA -0.035 4.331 4.640 -0.455 0.000 0.200 324 D C 0.685 176.955 176.300 -0.051 0.000 0.978 324 D CA 1.697 55.666 54.000 -0.050 0.000 0.833 324 D CB 0.145 40.929 40.800 -0.026 0.000 0.961 324 D HN 0.282 nan 8.370 nan 0.000 0.470 325 K N 0.533 120.922 120.400 -0.018 0.000 2.324 325 K HA 0.395 4.442 4.320 -0.455 0.000 0.253 325 K C -1.175 175.452 176.600 0.045 0.000 0.932 325 K CA -0.669 55.617 56.287 -0.001 0.000 0.799 325 K CB 3.032 35.542 32.500 0.017 0.000 1.154 325 K HN -0.136 nan 8.250 nan 0.000 0.425 326 V N 2.679 122.612 119.914 0.032 0.000 2.435 326 V HA 0.555 4.401 4.120 -0.455 0.000 0.290 326 V C -1.133 175.045 176.094 0.139 0.000 1.030 326 V CA -0.725 61.650 62.300 0.125 0.000 0.881 326 V CB 1.244 33.128 31.823 0.102 0.000 0.983 326 V HN 0.697 nan 8.190 nan 0.000 0.445 327 K N 3.944 124.452 120.400 0.181 0.000 2.156 327 K HA 0.507 4.554 4.320 -0.455 0.000 0.271 327 K C -0.282 176.436 176.600 0.197 0.000 0.995 327 K CA -0.478 55.897 56.287 0.147 0.000 0.890 327 K CB 1.025 33.564 32.500 0.064 0.000 1.073 327 K HN 0.758 nan 8.250 nan 0.000 0.454 328 Q N 1.584 121.485 119.800 0.170 0.000 2.264 328 Q HA 0.316 4.383 4.340 -0.455 0.000 0.296 328 Q C 0.285 176.297 176.000 0.019 0.000 1.103 328 Q CA 1.469 57.369 55.803 0.162 0.000 0.967 328 Q CB 0.023 28.863 28.738 0.169 0.000 1.090 328 Q HN 0.945 nan 8.270 nan 0.000 0.379 329 G N 2.453 111.198 108.800 -0.092 0.000 2.592 329 G HA2 -0.181 3.505 3.960 -0.455 0.000 0.684 329 G HA3 -0.181 3.505 3.960 -0.455 0.000 0.684 329 G C -1.980 172.603 174.900 -0.527 0.000 1.291 329 G CA -0.736 43.971 45.100 -0.654 0.000 0.891 329 G HN 0.588 nan 8.290 nan 0.000 0.544 330 W N 1.653 122.396 121.300 -0.928 0.000 2.900 330 W HA 0.520 5.124 4.660 -0.093 0.000 0.336 330 W C -2.213 174.194 176.519 -0.186 0.000 1.064 330 W CA -1.596 55.515 57.345 -0.391 0.000 1.237 330 W CB 2.108 31.424 29.460 -0.241 0.000 1.391 330 W HN 0.660 nan 8.180 nan 0.000 0.468 331 P HA 0.000 nan 4.420 nan 0.000 0.216 331 P CA 0.000 62.363 63.100 -1.229 0.000 0.800 331 P CB 0.000 31.179 31.700 -0.869 0.000 0.726