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 3ag9_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFXXXXX XXXXXXXEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.643 174.600 0.071 0.000 1.055 14 S CA 0.000 58.226 58.200 0.043 0.000 1.107 14 S CB 0.000 63.217 63.200 0.027 0.000 0.593 15 V N 3.045 122.981 119.914 0.037 0.000 2.343 15 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 15 V C 2.419 178.593 176.094 0.133 0.000 1.051 15 V CA 2.509 64.846 62.300 0.061 0.000 1.036 15 V CB -0.551 31.264 31.823 -0.012 0.000 0.654 15 V HN 0.482 nan 8.190 nan 0.000 0.451 16 K N -0.295 120.149 120.400 0.073 0.000 2.074 16 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 16 K C 2.109 178.754 176.600 0.075 0.000 1.048 16 K CA 1.799 58.122 56.287 0.061 0.000 0.926 16 K CB -0.046 32.472 32.500 0.031 0.000 0.713 16 K HN 0.393 nan 8.250 nan 0.000 0.444 17 E N -0.226 120.027 120.200 0.088 0.000 2.170 17 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 17 E C 1.663 178.329 176.600 0.110 0.000 0.981 17 E CA 0.509 56.956 56.400 0.079 0.000 0.830 17 E CB -0.292 29.449 29.700 0.068 0.000 0.775 17 E HN 0.340 nan 8.360 nan 0.000 0.470 18 F N 1.681 121.644 119.950 0.022 0.000 2.069 18 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 18 F C 2.017 177.859 175.800 0.071 0.000 1.113 18 F CA 1.388 59.413 58.000 0.042 0.000 1.214 18 F CB -0.334 38.676 39.000 0.016 0.000 0.978 18 F HN -0.077 nan 8.300 nan 0.000 0.474 19 L N -0.057 121.197 121.223 0.051 0.000 2.131 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 19 L C 2.778 179.585 176.870 -0.106 0.000 1.092 19 L CA 1.030 55.834 54.840 -0.060 0.000 0.759 19 L CB -1.130 40.973 42.059 0.074 0.000 0.903 19 L HN 0.317 nan 8.230 nan 0.000 0.435 20 A N 0.072 122.862 122.820 -0.050 0.000 1.873 20 A HA -0.179 4.140 4.320 -0.000 0.000 0.215 20 A C 2.343 179.897 177.584 -0.051 0.000 1.186 20 A CA 1.392 53.406 52.037 -0.037 0.000 0.616 20 A CB -0.264 18.732 19.000 -0.007 0.000 0.823 20 A HN 0.274 nan 8.150 nan 0.000 0.442 21 K N -0.253 120.105 120.400 -0.070 0.000 2.057 21 K HA -0.071 4.248 4.320 -0.000 0.000 0.207 21 K C 2.308 178.856 176.600 -0.088 0.000 1.049 21 K CA 1.123 57.371 56.287 -0.064 0.000 0.931 21 K CB -0.375 32.092 32.500 -0.054 0.000 0.714 21 K HN 0.425 nan 8.250 nan 0.000 0.440 22 A N 2.003 124.702 122.820 -0.201 0.000 1.978 22 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 22 A C 2.084 179.655 177.584 -0.022 0.000 1.170 22 A CA 1.731 53.688 52.037 -0.132 0.000 0.636 22 A CB -0.364 18.496 19.000 -0.233 0.000 0.810 22 A HN 0.250 nan 8.150 nan 0.000 0.448 23 K N -0.268 120.097 120.400 -0.057 0.000 2.062 23 K HA -0.145 4.174 4.320 -0.000 0.000 0.205 23 K C 1.889 178.547 176.600 0.098 0.000 1.051 23 K CA 1.444 57.736 56.287 0.010 0.000 0.941 23 K CB -0.149 32.329 32.500 -0.036 0.000 0.719 23 K HN 0.635 nan 8.250 nan 0.000 0.440 24 E N 0.677 120.905 120.200 0.046 0.000 2.051 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 24 E C 1.672 178.308 176.600 0.059 0.000 0.991 24 E CA 1.539 57.966 56.400 0.046 0.000 0.799 24 E CB -0.070 29.643 29.700 0.022 0.000 0.748 24 E HN 0.361 nan 8.360 nan 0.000 0.449 25 D N 0.469 120.909 120.400 0.067 0.000 2.104 25 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 25 D C 1.714 178.083 176.300 0.115 0.000 0.994 25 D CA 0.868 54.915 54.000 0.079 0.000 0.830 25 D CB -0.465 40.386 40.800 0.085 0.000 0.959 25 D HN 0.115 nan 8.370 nan 0.000 0.452 26 F N 1.360 121.321 119.950 0.018 0.000 2.075 26 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 26 F C 2.175 178.024 175.800 0.081 0.000 1.113 26 F CA 1.141 59.159 58.000 0.029 0.000 1.218 26 F CB -0.427 38.535 39.000 -0.062 0.000 0.984 26 F HN -0.131 nan 8.300 nan 0.000 0.472 27 L N 0.254 121.433 121.223 -0.074 0.000 2.083 27 L HA -0.244 4.095 4.340 -0.000 0.000 0.209 27 L C 2.557 179.380 176.870 -0.079 0.000 1.083 27 L CA 1.809 56.580 54.840 -0.115 0.000 0.752 27 L CB -0.720 41.371 42.059 0.052 0.000 0.899 27 L HN 0.183 nan 8.230 nan 0.000 0.433 28 K N 0.696 121.070 120.400 -0.043 0.000 2.020 28 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 28 K C 2.088 178.652 176.600 -0.060 0.000 1.050 28 K CA 1.734 58.002 56.287 -0.032 0.000 0.929 28 K CB 0.031 32.525 32.500 -0.009 0.000 0.714 28 K HN 0.140 nan 8.250 nan 0.000 0.443 29 K N -0.572 119.781 120.400 -0.078 0.000 2.155 29 K HA -0.141 4.178 4.320 -0.000 0.000 0.203 29 K C 1.958 178.490 176.600 -0.113 0.000 1.052 29 K CA 1.171 57.411 56.287 -0.077 0.000 0.948 29 K CB -0.247 32.232 32.500 -0.035 0.000 0.728 29 K HN 0.435 nan 8.250 nan 0.000 0.448 30 W N 2.271 123.296 121.300 -0.459 0.000 2.388 30 W HA -0.156 4.504 4.660 -0.000 0.000 0.294 30 W C 0.965 177.330 176.519 -0.257 0.000 1.212 30 W CA 1.437 58.490 57.345 -0.487 0.000 1.271 30 W CB 0.215 29.104 29.460 -0.951 0.000 1.126 30 W HN 0.114 nan 8.180 nan 0.000 0.535 31 E N -0.290 119.810 120.200 -0.166 0.000 2.170 31 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 31 E C 0.407 176.898 176.600 -0.181 0.000 0.981 31 E CA 0.543 56.833 56.400 -0.183 0.000 0.830 31 E CB -0.103 29.568 29.700 -0.049 0.000 0.775 31 E HN -0.094 nan 8.360 nan 0.000 0.470 32 N N 0.833 119.447 118.700 -0.142 0.000 2.841 32 N HA 0.182 4.921 4.740 -0.000 0.000 0.257 32 N C -2.898 172.544 175.510 -0.113 0.000 1.396 32 N CA -2.132 50.850 53.050 -0.114 0.000 0.823 32 N CB 0.815 39.261 38.487 -0.068 0.000 1.162 32 N HN -0.203 nan 8.380 nan 0.000 0.503 33 P HA 0.160 nan 4.420 nan 0.000 0.268 33 P C -0.694 176.553 177.300 -0.089 0.000 1.204 33 P CA -0.265 62.754 63.100 -0.136 0.000 0.768 33 P CB 0.670 32.258 31.700 -0.186 0.000 0.842 34 A N 3.766 126.545 122.820 -0.069 0.000 2.440 34 A HA 0.244 4.563 4.320 -0.000 0.000 0.251 34 A C -0.031 177.530 177.584 -0.038 0.000 1.089 34 A CA 0.136 52.152 52.037 -0.035 0.000 0.779 34 A CB -0.131 18.859 19.000 -0.016 0.000 1.022 34 A HN 0.563 nan 8.150 nan 0.000 0.492 35 Q N 1.070 120.875 119.800 0.008 0.000 2.375 35 Q HA 0.357 4.697 4.340 -0.000 0.000 0.271 35 Q C -0.795 175.278 176.000 0.122 0.000 1.074 35 Q CA -1.148 54.679 55.803 0.040 0.000 0.808 35 Q CB 1.555 30.320 28.738 0.045 0.000 1.327 35 Q HN 0.778 nan 8.270 nan 0.000 0.441 36 N N 1.122 119.947 118.700 0.209 0.000 2.688 36 N HA -0.149 4.591 4.740 -0.000 0.000 0.258 36 N C 0.151 175.811 175.510 0.251 0.000 1.016 36 N CA 1.379 54.603 53.050 0.289 0.000 0.747 36 N CB -0.967 37.656 38.487 0.225 0.000 0.895 36 N HN 0.839 nan 8.380 nan 0.000 0.543 37 T N -3.677 111.057 114.554 0.300 0.000 3.107 37 T HA 0.585 4.935 4.350 -0.000 0.000 0.249 37 T C 0.656 175.557 174.700 0.336 0.000 1.096 37 T CA 0.554 62.833 62.100 0.299 0.000 1.012 37 T CB 0.452 69.504 68.868 0.306 0.000 0.977 37 T HN 0.555 nan 8.240 nan 0.000 0.527 38 A N 0.957 123.915 122.820 0.231 0.000 2.557 38 A HA 0.778 5.097 4.320 -0.000 0.000 0.292 38 A C -1.464 175.803 177.584 -0.529 0.000 1.139 38 A CA -1.288 50.648 52.037 -0.168 0.000 0.665 38 A CB 0.924 19.844 19.000 -0.134 0.000 1.285 38 A HN 0.755 nan 8.150 nan 0.000 0.433 39 H N -1.963 116.591 119.070 -0.861 0.000 2.980 39 H HA 0.632 5.187 4.556 -0.000 0.000 0.367 39 H C 0.239 174.968 175.328 -0.999 0.000 1.206 39 H CA -0.756 54.618 56.048 -1.124 0.000 1.126 39 H CB 0.867 30.327 29.762 -0.503 0.000 1.838 39 H HN 0.537 nan 8.280 nan 0.000 0.552 40 L N 0.915 121.728 121.223 -0.684 0.000 2.079 40 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 40 L C 1.392 178.194 176.870 -0.113 0.000 1.081 40 L CA 2.230 56.928 54.840 -0.236 0.000 0.752 40 L CB -0.753 41.221 42.059 -0.143 0.000 0.896 40 L HN 0.927 nan 8.230 nan 0.000 0.433 41 D N -1.833 118.489 120.400 -0.129 0.000 2.378 41 D HA -0.216 4.424 4.640 -0.000 0.000 0.222 41 D C 1.717 177.864 176.300 -0.255 0.000 0.980 41 D CA 0.839 54.771 54.000 -0.113 0.000 0.907 41 D CB -0.507 40.268 40.800 -0.042 0.000 0.899 41 D HN 0.533 nan 8.370 nan 0.000 0.527 42 Q N -1.079 118.406 119.800 -0.525 0.000 2.432 42 Q HA 0.116 4.456 4.340 -0.000 0.000 0.205 42 Q C -0.338 175.006 176.000 -1.094 0.000 0.945 42 Q CA 0.275 55.519 55.803 -0.932 0.000 0.924 42 Q CB 0.150 27.996 28.738 -1.487 0.000 1.016 42 Q HN 0.314 nan 8.270 nan 0.000 0.503 43 F N 0.648 120.351 119.950 -0.411 0.000 2.458 43 F HA 0.263 4.790 4.527 -0.000 0.000 0.336 43 F C 0.205 175.904 175.800 -0.170 0.000 1.114 43 F CA -1.087 56.742 58.000 -0.284 0.000 0.987 43 F CB 1.305 40.178 39.000 -0.211 0.000 1.130 43 F HN -0.167 nan 8.300 nan 0.000 0.458 44 E N 3.791 124.001 120.200 0.018 0.000 2.229 44 E HA 0.293 4.642 4.350 -0.000 0.000 0.283 44 E C -0.637 175.978 176.600 0.024 0.000 1.030 44 E CA -0.740 55.657 56.400 -0.005 0.000 0.836 44 E CB 0.678 30.350 29.700 -0.048 0.000 1.068 44 E HN 0.564 nan 8.360 nan 0.000 0.401 45 R N 4.716 125.230 120.500 0.025 0.000 2.216 45 R HA 0.232 4.572 4.340 -0.000 0.000 0.332 45 R C 0.603 176.912 176.300 0.014 0.000 1.056 45 R CA -0.000 56.116 56.100 0.027 0.000 0.901 45 R CB 0.672 30.991 30.300 0.032 0.000 1.039 45 R HN 0.642 nan 8.270 nan 0.000 0.456 46 I N 1.412 121.987 120.570 0.008 0.000 2.681 46 I HA 0.052 4.222 4.170 -0.000 0.000 0.247 46 I C 0.578 176.704 176.117 0.015 0.000 1.091 46 I CA 0.590 61.896 61.300 0.010 0.000 1.442 46 I CB 0.296 38.302 38.000 0.010 0.000 1.219 46 I HN 0.380 nan 8.210 nan 0.000 0.451 47 K N 0.244 120.650 120.400 0.010 0.000 2.557 47 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 47 K C -1.209 175.406 176.600 0.024 0.000 0.933 47 K CA -0.462 55.838 56.287 0.020 0.000 0.820 47 K CB 1.903 34.418 32.500 0.024 0.000 1.330 47 K HN -0.180 nan 8.250 nan 0.000 0.432 48 T N 4.909 119.483 114.554 0.032 0.000 2.779 48 T HA 0.180 4.530 4.350 -0.000 0.000 0.296 48 T C 1.292 176.020 174.700 0.046 0.000 0.938 48 T CA -0.136 61.986 62.100 0.037 0.000 1.119 48 T CB 0.319 69.207 68.868 0.034 0.000 0.891 48 T HN 0.478 nan 8.240 nan 0.000 0.526 49 L N 2.500 123.757 121.223 0.056 0.000 2.307 49 L HA 0.372 4.712 4.340 -0.000 0.000 0.211 49 L C 1.413 178.322 176.870 0.064 0.000 1.099 49 L CA 0.070 54.954 54.840 0.075 0.000 0.816 49 L CB -0.109 42.012 42.059 0.103 0.000 0.952 49 L HN 0.772 nan 8.230 nan 0.000 0.455 50 G N -1.299 107.530 108.800 0.049 0.000 2.356 50 G HA2 0.370 4.330 3.960 -0.000 0.000 0.294 50 G HA3 0.370 4.330 3.960 -0.000 0.000 0.294 50 G C -1.381 173.533 174.900 0.023 0.000 1.423 50 G CA -0.501 44.620 45.100 0.036 0.000 0.806 50 G HN -0.272 nan 8.290 nan 0.000 0.527 51 T N 0.839 115.398 114.554 0.008 0.000 2.864 51 T HA 0.645 4.994 4.350 -0.000 0.000 0.310 51 T C 0.824 175.505 174.700 -0.031 0.000 1.040 51 T CA 0.280 62.376 62.100 -0.007 0.000 0.977 51 T CB 1.139 70.002 68.868 -0.008 0.000 0.976 51 T HN 0.991 nan 8.240 nan 0.000 0.459 52 G N 1.278 110.054 108.800 -0.041 0.000 2.494 52 G HA2 0.319 4.279 3.960 -0.000 0.000 0.270 52 G HA3 0.319 4.279 3.960 -0.000 0.000 0.270 52 G C 1.182 175.979 174.900 -0.172 0.000 1.423 52 G CA -0.530 44.514 45.100 -0.094 0.000 1.055 52 G HN 0.565 nan 8.290 nan 0.000 0.536 53 S N -0.937 114.553 115.700 -0.351 0.000 2.368 53 S HA -0.027 4.442 4.470 -0.000 0.000 0.224 53 S C 1.717 176.008 174.600 -0.514 0.000 1.029 53 S CA 1.305 59.168 58.200 -0.562 0.000 0.988 53 S CB -0.269 62.338 63.200 -0.989 0.000 0.838 53 S HN 0.422 nan 8.310 nan 0.000 0.462 54 F N 0.445 120.373 119.950 -0.037 0.000 2.731 54 F HA 0.496 5.022 4.527 -0.001 0.000 0.298 54 F C 1.241 176.987 175.800 -0.090 0.000 1.106 54 F CA 0.109 58.069 58.000 -0.066 0.000 1.329 54 F CB 0.149 39.097 39.000 -0.087 0.000 1.100 54 F HN 0.261 nan 8.300 nan 0.000 0.592 55 G N -0.120 108.705 108.800 0.042 0.000 2.343 55 G HA2 0.248 4.208 3.960 -0.000 0.000 0.289 55 G HA3 0.248 4.208 3.960 -0.000 0.000 0.289 55 G C -1.221 173.678 174.900 -0.003 0.000 1.295 55 G CA -1.370 43.731 45.100 0.001 0.000 0.869 55 G HN -0.065 nan 8.290 nan 0.000 0.522 56 R N -1.210 119.289 120.500 -0.001 0.000 2.679 56 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 56 R C -0.280 176.034 176.300 0.023 0.000 1.076 56 R CA -0.332 55.776 56.100 0.013 0.000 1.160 56 R CB 1.133 31.446 30.300 0.021 0.000 1.054 56 R HN 0.298 nan 8.270 nan 0.000 0.507 57 V N 3.487 123.422 119.914 0.035 0.000 2.417 57 V HA 0.395 4.514 4.120 -0.000 0.000 0.291 57 V C -0.035 176.090 176.094 0.052 0.000 1.024 57 V CA -0.507 61.823 62.300 0.050 0.000 0.861 57 V CB 1.542 33.404 31.823 0.065 0.000 0.985 57 V HN 0.651 nan 8.190 nan 0.000 0.436 58 M N 4.687 124.316 119.600 0.048 0.000 2.395 58 M HA 0.495 4.975 4.480 -0.000 0.000 0.307 58 M C -1.070 175.241 176.300 0.019 0.000 1.091 58 M CA -0.875 54.446 55.300 0.034 0.000 0.919 58 M CB 2.338 34.958 32.600 0.033 0.000 1.662 58 M HN 0.503 nan 8.290 nan 0.000 0.440 59 L N 5.117 126.327 121.223 -0.020 0.000 2.410 59 L HA 0.529 4.868 4.340 -0.000 0.000 0.273 59 L C -0.672 176.175 176.870 -0.039 0.000 1.144 59 L CA 0.044 54.824 54.840 -0.101 0.000 0.863 59 L CB 0.538 42.464 42.059 -0.222 0.000 1.140 59 L HN 0.547 nan 8.230 nan 0.000 0.463 60 V N 2.233 122.143 119.914 -0.007 0.000 3.130 60 V HA 0.685 4.804 4.120 -0.000 0.000 0.310 60 V C -0.895 175.203 176.094 0.006 0.000 1.158 60 V CA -1.084 61.238 62.300 0.038 0.000 1.029 60 V CB 1.891 33.768 31.823 0.090 0.000 1.057 60 V HN 0.816 nan 8.190 nan 0.000 0.436 61 K N 1.145 121.526 120.400 -0.032 0.000 2.426 61 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 61 K C -1.033 175.607 176.600 0.067 0.000 0.936 61 K CA -0.715 55.462 56.287 -0.182 0.000 0.801 61 K CB 1.212 33.395 32.500 -0.527 0.000 1.139 61 K HN 1.068 nan 8.250 nan 0.000 0.424 62 H N 5.912 125.036 119.070 0.091 0.000 2.955 62 H HA 0.049 4.605 4.556 -0.000 0.000 0.290 62 H C 0.765 175.957 175.328 -0.227 0.000 1.047 62 H CA 0.752 56.680 56.048 -0.201 0.000 1.484 62 H CB 0.745 30.469 29.762 -0.063 0.000 1.501 62 H HN 0.717 nan 8.280 nan 0.000 0.521 63 M N 3.364 122.840 119.600 -0.208 0.000 2.557 63 M HA -0.071 4.408 4.480 -0.000 0.000 0.259 63 M C 1.109 177.402 176.300 -0.013 0.000 1.086 63 M CA 1.183 56.418 55.300 -0.108 0.000 1.096 63 M CB 0.217 32.710 32.600 -0.179 0.000 1.424 63 M HN 0.620 nan 8.290 nan 0.000 0.488 64 E N -0.861 119.421 120.200 0.137 0.000 2.472 64 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 64 E C 1.606 178.182 176.600 -0.039 0.000 1.033 64 E CA 1.090 57.506 56.400 0.027 0.000 0.886 64 E CB 0.403 30.111 29.700 0.014 0.000 0.944 64 E HN 0.530 nan 8.360 nan 0.000 0.492 65 T N -5.319 109.220 114.554 -0.026 0.000 3.010 65 T HA 0.297 4.647 4.350 -0.000 0.000 0.253 65 T C 1.575 176.286 174.700 0.020 0.000 0.939 65 T CA 0.471 62.549 62.100 -0.037 0.000 0.910 65 T CB 0.924 69.743 68.868 -0.082 0.000 1.226 65 T HN 0.149 nan 8.240 nan 0.000 0.508 66 G N 1.744 110.570 108.800 0.043 0.000 2.213 66 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 66 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 66 G C -0.105 174.849 174.900 0.090 0.000 0.991 66 G CA -0.111 45.020 45.100 0.051 0.000 0.629 66 G HN 0.707 nan 8.290 nan 0.000 0.517 67 N N 1.135 119.885 118.700 0.083 0.000 2.492 67 N HA 0.469 5.209 4.740 -0.000 0.000 0.262 67 N C 0.067 175.476 175.510 -0.168 0.000 1.202 67 N CA 0.167 53.206 53.050 -0.018 0.000 0.926 67 N CB 0.293 38.749 38.487 -0.053 0.000 1.078 67 N HN 0.469 nan 8.380 nan 0.000 0.454 68 H N 1.094 119.945 119.070 -0.364 0.000 2.481 68 H HA 0.464 5.019 4.556 -0.000 0.000 0.339 68 H C -0.757 174.257 175.328 -0.524 0.000 1.131 68 H CA 0.091 55.966 56.048 -0.288 0.000 1.301 68 H CB 0.511 30.171 29.762 -0.169 0.000 1.476 68 H HN 0.466 nan 8.280 nan 0.000 0.529 69 Y N -0.945 119.483 120.300 0.213 0.000 2.625 69 Y HA 0.554 5.103 4.550 -0.000 0.000 0.338 69 Y C -0.526 175.440 175.900 0.110 0.000 1.123 69 Y CA -1.394 56.831 58.100 0.208 0.000 1.046 69 Y CB 1.480 40.087 38.460 0.245 0.000 1.299 69 Y HN 0.721 nan 8.280 nan 0.000 0.464 70 A N 2.495 125.523 122.820 0.347 0.000 2.280 70 A HA 0.574 4.894 4.320 -0.000 0.000 0.320 70 A C -0.643 177.030 177.584 0.148 0.000 1.366 70 A CA -0.541 51.630 52.037 0.223 0.000 0.938 70 A CB -0.076 19.095 19.000 0.286 0.000 1.157 70 A HN 0.781 nan 8.150 nan 0.000 0.536 71 M N 4.020 123.660 119.600 0.066 0.000 2.084 71 M HA 0.272 4.751 4.480 -0.000 0.000 0.351 71 M C -0.518 175.803 176.300 0.034 0.000 1.240 71 M CA -0.103 55.196 55.300 -0.002 0.000 1.083 71 M CB 0.328 32.862 32.600 -0.109 0.000 1.593 71 M HN 0.550 nan 8.290 nan 0.000 0.463 72 K N 6.464 126.884 120.400 0.035 0.000 2.227 72 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 72 K C -1.012 175.564 176.600 -0.040 0.000 1.041 72 K CA -0.283 56.019 56.287 0.025 0.000 0.905 72 K CB 1.174 33.705 32.500 0.051 0.000 1.068 72 K HN 0.688 nan 8.250 nan 0.000 0.470 73 I N 4.159 124.688 120.570 -0.068 0.000 2.354 73 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 73 I C -0.841 175.143 176.117 -0.220 0.000 0.989 73 I CA -1.028 60.131 61.300 -0.236 0.000 1.188 73 I CB 0.875 38.795 38.000 -0.133 0.000 1.342 73 I HN 0.250 nan 8.210 nan 0.000 0.457 74 L N 5.855 126.851 121.223 -0.379 0.000 2.316 74 L HA 0.342 4.682 4.340 -0.000 0.000 0.280 74 L C 0.035 176.677 176.870 -0.381 0.000 1.006 74 L CA -0.347 54.329 54.840 -0.273 0.000 0.836 74 L CB 1.035 42.872 42.059 -0.370 0.000 1.221 74 L HN 0.478 nan 8.230 nan 0.000 0.418 75 D N 3.012 123.290 120.400 -0.202 0.000 2.401 75 D HA -0.002 4.638 4.640 -0.000 0.000 0.254 75 D C 0.860 177.014 176.300 -0.244 0.000 1.192 75 D CA 0.243 54.125 54.000 -0.195 0.000 0.885 75 D CB 1.128 41.887 40.800 -0.069 0.000 1.147 75 D HN 0.505 nan 8.370 nan 0.000 0.478 76 K N 2.645 122.842 120.400 -0.338 0.000 2.097 76 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 76 K C 1.969 178.541 176.600 -0.046 0.000 1.049 76 K CA 1.158 57.206 56.287 -0.400 0.000 0.933 76 K CB 0.159 32.397 32.500 -0.436 0.000 0.717 76 K HN 0.552 nan 8.250 nan 0.000 0.442 77 Q N 0.598 120.388 119.800 -0.017 0.000 2.119 77 Q HA -0.133 4.206 4.340 -0.000 0.000 0.201 77 Q C 1.841 177.877 176.000 0.061 0.000 0.972 77 Q CA 1.292 57.121 55.803 0.044 0.000 0.847 77 Q CB 0.041 28.794 28.738 0.024 0.000 0.903 77 Q HN 0.247 nan 8.270 nan 0.000 0.433 78 K N -0.032 120.403 120.400 0.058 0.000 2.097 78 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 78 K C 2.077 178.793 176.600 0.193 0.000 1.050 78 K CA 1.115 57.482 56.287 0.133 0.000 0.938 78 K CB -0.001 32.602 32.500 0.172 0.000 0.718 78 K HN 0.002 nan 8.250 nan 0.000 0.442 79 V N 1.094 121.044 119.914 0.061 0.000 2.343 79 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 79 V C 2.262 178.403 176.094 0.079 0.000 1.051 79 V CA 1.527 63.766 62.300 -0.101 0.000 1.036 79 V CB -0.390 31.253 31.823 -0.300 0.000 0.654 79 V HN 0.080 nan 8.190 nan 0.000 0.451 80 V N 0.001 119.996 119.914 0.136 0.000 2.261 80 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 80 V C 2.443 178.578 176.094 0.068 0.000 1.047 80 V CA 2.461 64.809 62.300 0.080 0.000 1.015 80 V CB -0.728 31.141 31.823 0.076 0.000 0.642 80 V HN 0.559 nan 8.190 nan 0.000 0.446 81 K N -0.028 120.422 120.400 0.084 0.000 2.074 81 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 81 K C 1.846 178.502 176.600 0.095 0.000 1.048 81 K CA 1.699 58.033 56.287 0.078 0.000 0.926 81 K CB -0.207 32.340 32.500 0.077 0.000 0.713 81 K HN 0.431 nan 8.250 nan 0.000 0.444 82 L N 0.774 122.085 121.223 0.147 0.000 2.591 82 L HA 0.075 4.414 4.340 -0.000 0.000 0.228 82 L C 0.048 177.012 176.870 0.156 0.000 1.133 82 L CA 0.199 55.146 54.840 0.178 0.000 0.880 82 L CB -0.144 42.096 42.059 0.302 0.000 1.033 82 L HN 0.181 nan 8.230 nan 0.000 0.450 83 K N 0.505 120.966 120.400 0.101 0.000 3.150 83 K HA -0.197 4.122 4.320 -0.000 0.000 0.267 83 K C 0.227 176.860 176.600 0.054 0.000 1.028 83 K CA 0.148 56.467 56.287 0.053 0.000 0.753 83 K CB -0.997 31.531 32.500 0.046 0.000 1.288 83 K HN 0.281 nan 8.250 nan 0.000 0.473 84 Q N -0.452 119.389 119.800 0.068 0.000 2.175 84 Q HA 0.238 4.577 4.340 -0.000 0.000 0.225 84 Q C 1.424 177.422 176.000 -0.003 0.000 0.837 84 Q CA 0.011 55.858 55.803 0.073 0.000 1.032 84 Q CB 0.324 29.163 28.738 0.168 0.000 1.137 84 Q HN 0.498 nan 8.270 nan 0.000 0.483 85 I N 0.263 120.808 120.570 -0.041 0.000 2.142 85 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 85 I C 1.672 177.771 176.117 -0.030 0.000 1.078 85 I CA 1.319 62.576 61.300 -0.072 0.000 1.343 85 I CB 0.048 37.880 38.000 -0.280 0.000 1.046 85 I HN 0.098 nan 8.210 nan 0.000 0.405 86 E N 0.185 120.335 120.200 -0.084 0.000 2.051 86 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 86 E C 2.086 178.729 176.600 0.071 0.000 0.991 86 E CA 1.488 57.862 56.400 -0.044 0.000 0.799 86 E CB -0.527 29.110 29.700 -0.105 0.000 0.748 86 E HN 0.584 nan 8.360 nan 0.000 0.449 87 H N -0.721 118.415 119.070 0.110 0.000 2.353 87 H HA -0.053 4.503 4.556 0.000 0.000 0.300 87 H C 1.944 177.340 175.328 0.114 0.000 1.090 87 H CA 1.458 57.577 56.048 0.118 0.000 1.327 87 H CB 0.046 29.863 29.762 0.091 0.000 1.383 87 H HN 0.090 nan 8.280 nan 0.000 0.508 88 T N 0.975 115.654 114.554 0.210 0.000 2.737 88 T HA -0.115 4.234 4.350 -0.000 0.000 0.265 88 T C 2.177 177.027 174.700 0.252 0.000 1.038 88 T CA 0.926 63.131 62.100 0.174 0.000 1.144 88 T CB -0.268 68.634 68.868 0.058 0.000 0.866 88 T HN 0.182 nan 8.240 nan 0.000 0.434 89 L N 1.116 122.487 121.223 0.246 0.000 2.012 89 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 89 L C 2.656 179.628 176.870 0.170 0.000 1.073 89 L CA 1.436 56.416 54.840 0.232 0.000 0.748 89 L CB -0.637 41.515 42.059 0.155 0.000 0.891 89 L HN 0.279 nan 8.230 nan 0.000 0.431 90 N N 0.181 118.995 118.700 0.191 0.000 2.084 90 N HA -0.266 4.473 4.740 -0.000 0.000 0.190 90 N C 1.815 177.485 175.510 0.267 0.000 1.030 90 N CA 1.698 54.888 53.050 0.233 0.000 0.849 90 N CB -0.021 38.634 38.487 0.281 0.000 1.012 90 N HN 0.301 nan 8.380 nan 0.000 0.423 91 E N 0.235 120.592 120.200 0.262 0.000 2.051 91 E HA -0.258 4.091 4.350 -0.000 0.000 0.192 91 E C 1.852 178.578 176.600 0.209 0.000 0.991 91 E CA 1.029 57.596 56.400 0.278 0.000 0.799 91 E CB -0.132 29.724 29.700 0.260 0.000 0.748 91 E HN 0.219 nan 8.360 nan 0.000 0.449 92 K N 1.170 121.666 120.400 0.160 0.000 2.032 92 K HA -0.228 4.091 4.320 -0.000 0.000 0.209 92 K C 2.290 178.889 176.600 -0.002 0.000 1.048 92 K CA 1.575 57.882 56.287 0.034 0.000 0.927 92 K CB -0.328 32.108 32.500 -0.107 0.000 0.712 92 K HN 0.078 nan 8.250 nan 0.000 0.441 93 R N 0.477 120.996 120.500 0.032 0.000 2.081 93 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 93 R C 2.492 178.934 176.300 0.237 0.000 1.131 93 R CA 1.497 57.607 56.100 0.017 0.000 0.960 93 R CB -0.233 30.004 30.300 -0.104 0.000 0.856 93 R HN 0.237 nan 8.270 nan 0.000 0.436 94 I N 0.723 121.515 120.570 0.370 0.000 2.142 94 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 94 I C 2.280 178.505 176.117 0.181 0.000 1.078 94 I CA 1.221 62.768 61.300 0.411 0.000 1.343 94 I CB -0.274 37.931 38.000 0.342 0.000 1.046 94 I HN 0.233 nan 8.210 nan 0.000 0.405 95 L N 0.564 121.820 121.223 0.056 0.000 2.083 95 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 95 L C 2.628 179.507 176.870 0.015 0.000 1.083 95 L CA 1.368 56.188 54.840 -0.032 0.000 0.752 95 L CB -0.604 41.446 42.059 -0.014 0.000 0.899 95 L HN 0.421 nan 8.230 nan 0.000 0.433 96 Q N -0.197 119.618 119.800 0.026 0.000 2.436 96 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 96 Q C 1.645 177.675 176.000 0.050 0.000 0.965 96 Q CA 1.375 57.181 55.803 0.004 0.000 0.910 96 Q CB -0.225 28.485 28.738 -0.047 0.000 0.980 96 Q HN 0.325 nan 8.270 nan 0.000 0.491 97 A N 0.404 123.306 122.820 0.137 0.000 2.197 97 A HA 0.399 4.718 4.320 -0.000 0.000 0.210 97 A C 0.747 178.552 177.584 0.367 0.000 1.180 97 A CA 0.268 52.423 52.037 0.198 0.000 0.846 97 A CB 0.262 19.371 19.000 0.181 0.000 0.884 97 A HN 0.318 nan 8.150 nan 0.000 0.487 98 V N -1.901 118.193 119.914 0.300 0.000 2.975 98 V HA 0.789 4.908 4.120 -0.000 0.000 0.318 98 V C -0.744 175.473 176.094 0.204 0.000 1.077 98 V CA -0.981 61.516 62.300 0.329 0.000 1.000 98 V CB 1.573 33.544 31.823 0.246 0.000 1.066 98 V HN 0.289 nan 8.190 nan 0.000 0.452 99 N N 1.002 119.828 118.700 0.210 0.000 2.752 99 N HA 0.554 5.294 4.740 -0.000 0.000 0.268 99 N C -1.878 173.575 175.510 -0.096 0.000 1.190 99 N CA -0.255 52.825 53.050 0.050 0.000 0.897 99 N CB 1.406 39.934 38.487 0.069 0.000 1.515 99 N HN 0.859 nan 8.380 nan 0.000 0.567 100 F N 3.803 123.538 119.950 -0.359 0.000 2.665 100 F HA 0.530 5.057 4.527 -0.000 0.000 0.308 100 F C -1.885 173.673 175.800 -0.403 0.000 1.112 100 F CA -1.726 55.991 58.000 -0.471 0.000 0.972 100 F CB 2.163 40.734 39.000 -0.715 0.000 1.295 100 F HN 0.291 nan 8.300 nan 0.000 0.440 101 P HA -0.065 nan 4.420 nan 0.000 0.222 101 P C 0.218 176.998 177.300 -0.867 0.000 1.147 101 P CA 1.497 63.921 63.100 -1.125 0.000 0.790 101 P CB -0.001 30.625 31.700 -1.790 0.000 0.780 102 F N -1.820 118.103 119.950 -0.045 0.000 2.708 102 F HA 0.306 4.833 4.527 -0.001 0.000 0.300 102 F C 0.559 176.448 175.800 0.149 0.000 1.118 102 F CA -0.525 57.523 58.000 0.080 0.000 1.307 102 F CB -0.403 38.673 39.000 0.126 0.000 0.986 102 F HN -0.237 nan 8.300 nan 0.000 0.522 103 L N 1.271 122.626 121.223 0.221 0.000 2.341 103 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 103 L C -0.066 176.894 176.870 0.150 0.000 1.005 103 L CA -1.515 53.467 54.840 0.236 0.000 0.818 103 L CB 2.081 44.251 42.059 0.184 0.000 1.259 103 L HN -0.107 nan 8.230 nan 0.000 0.418 104 V N 0.250 120.285 119.914 0.201 0.000 2.617 104 V HA 0.085 4.205 4.120 -0.000 0.000 0.304 104 V C 0.072 176.218 176.094 0.086 0.000 1.040 104 V CA -0.356 62.032 62.300 0.146 0.000 1.149 104 V CB 0.345 32.282 31.823 0.189 0.000 0.914 104 V HN 0.687 nan 8.190 nan 0.000 0.487 105 K N 4.612 125.052 120.400 0.067 0.000 2.253 105 K HA 0.522 4.841 4.320 -0.000 0.000 0.277 105 K C -0.812 175.816 176.600 0.046 0.000 1.053 105 K CA -0.792 55.517 56.287 0.037 0.000 0.892 105 K CB 1.108 33.621 32.500 0.023 0.000 1.102 105 K HN 0.846 nan 8.250 nan 0.000 0.469 106 L N 4.957 126.189 121.223 0.015 0.000 2.325 106 L HA 0.227 4.567 4.340 -0.000 0.000 0.284 106 L C 0.660 177.484 176.870 -0.077 0.000 1.089 106 L CA 0.815 55.656 54.840 0.002 0.000 0.836 106 L CB 0.571 42.630 42.059 0.001 0.000 1.184 106 L HN 0.751 nan 8.230 nan 0.000 0.444 107 E N 4.409 124.534 120.200 -0.125 0.000 2.102 107 E HA 0.110 4.460 4.350 -0.000 0.000 0.190 107 E C -0.444 175.685 176.600 -0.784 0.000 0.971 107 E CA 0.983 57.127 56.400 -0.427 0.000 0.821 107 E CB 0.204 29.652 29.700 -0.420 0.000 0.777 107 E HN 0.520 nan 8.360 nan 0.000 0.460 108 F N -0.385 119.545 119.950 -0.033 0.000 2.613 108 F HA 0.320 4.846 4.527 -0.001 0.000 0.310 108 F C -0.013 175.847 175.800 0.099 0.000 1.085 108 F CA -1.024 57.024 58.000 0.080 0.000 0.945 108 F CB 1.951 41.074 39.000 0.205 0.000 1.298 108 F HN -0.283 nan 8.300 nan 0.000 0.455 109 S N 1.427 117.338 115.700 0.351 0.000 2.588 109 S HA 0.949 5.419 4.470 -0.000 0.000 0.275 109 S C -1.310 173.579 174.600 0.481 0.000 1.130 109 S CA -0.667 57.692 58.200 0.265 0.000 0.855 109 S CB 2.477 65.675 63.200 -0.002 0.000 1.116 109 S HN 0.941 nan 8.310 nan 0.000 0.472 110 F N -1.473 118.737 119.950 0.433 0.000 2.858 110 F HA 0.812 5.339 4.527 -0.000 0.000 0.319 110 F C -1.640 174.463 175.800 0.504 0.000 1.166 110 F CA -1.102 57.138 58.000 0.400 0.000 0.899 110 F CB 0.932 40.084 39.000 0.253 0.000 1.332 110 F HN 0.920 nan 8.300 nan 0.000 0.461 111 K N -0.072 120.667 120.400 0.564 0.000 2.512 111 K HA 0.768 5.087 4.320 -0.000 0.000 0.263 111 K C -2.183 174.648 176.600 0.385 0.000 0.966 111 K CA -0.721 55.762 56.287 0.326 0.000 0.851 111 K CB 3.016 35.574 32.500 0.098 0.000 1.395 111 K HN 0.802 nan 8.250 nan 0.000 0.440 112 D N -0.163 120.416 120.400 0.298 0.000 2.904 112 D HA 0.226 4.865 4.640 -0.000 0.000 0.290 112 D C 0.268 176.631 176.300 0.105 0.000 1.180 112 D CA -0.603 53.533 54.000 0.225 0.000 1.065 112 D CB -0.035 40.938 40.800 0.290 0.000 1.386 112 D HN 0.436 nan 8.370 nan 0.000 0.599 113 N N -0.672 118.079 118.700 0.085 0.000 2.149 113 N HA -0.094 4.645 4.740 -0.000 0.000 0.188 113 N C 1.323 176.837 175.510 0.006 0.000 1.019 113 N CA 1.427 54.503 53.050 0.043 0.000 0.857 113 N CB -0.208 38.304 38.487 0.042 0.000 0.997 113 N HN 0.348 nan 8.380 nan 0.000 0.426 114 S N -0.371 115.328 115.700 -0.002 0.000 2.502 114 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 114 S C 0.359 174.849 174.600 -0.183 0.000 1.061 114 S CA -0.109 58.056 58.200 -0.060 0.000 0.935 114 S CB 0.502 63.687 63.200 -0.024 0.000 0.809 114 S HN 0.273 nan 8.310 nan 0.000 0.510 115 N N 0.633 119.185 118.700 -0.247 0.000 2.312 115 N HA 0.516 5.256 4.740 -0.000 0.000 0.296 115 N C -1.300 173.781 175.510 -0.714 0.000 1.193 115 N CA -0.452 52.261 53.050 -0.563 0.000 0.773 115 N CB 1.423 39.403 38.487 -0.845 0.000 1.435 115 N HN 0.073 nan 8.380 nan 0.000 0.484 116 L N 0.884 121.542 121.223 -0.943 0.000 2.360 116 L HA 0.522 4.861 4.340 -0.000 0.000 0.271 116 L C -0.915 175.346 176.870 -1.015 0.000 1.057 116 L CA -0.711 53.500 54.840 -1.048 0.000 0.803 116 L CB 0.499 41.682 42.059 -1.461 0.000 1.207 116 L HN 0.423 nan 8.230 nan 0.000 0.445 117 Y N 1.514 121.491 120.300 -0.538 0.000 2.373 117 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 117 Y C -0.255 175.484 175.900 -0.268 0.000 0.979 117 Y CA -0.861 56.904 58.100 -0.558 0.000 1.080 117 Y CB 2.018 39.725 38.460 -1.256 0.000 1.190 117 Y HN 0.318 nan 8.280 nan 0.000 0.446 118 M N 4.528 124.130 119.600 0.003 0.000 2.043 118 M HA 0.336 4.815 4.480 -0.000 0.000 0.322 118 M C -1.137 175.187 176.300 0.040 0.000 0.962 118 M CA -0.675 54.672 55.300 0.079 0.000 0.927 118 M CB 1.318 33.990 32.600 0.120 0.000 1.466 118 M HN 0.340 nan 8.290 nan 0.000 0.412 119 V N 5.483 125.423 119.914 0.045 0.000 2.353 119 V HA 0.351 4.470 4.120 -0.000 0.000 0.264 119 V C 0.368 176.513 176.094 0.085 0.000 1.049 119 V CA -0.236 62.082 62.300 0.030 0.000 0.896 119 V CB 0.710 32.536 31.823 0.004 0.000 1.025 119 V HN 0.743 nan 8.190 nan 0.000 0.475 120 M N 2.555 122.242 119.600 0.145 0.000 2.573 120 M HA 0.472 4.952 4.480 -0.000 0.000 0.309 120 M C 0.215 176.709 176.300 0.322 0.000 1.202 120 M CA -0.728 54.681 55.300 0.182 0.000 0.975 120 M CB 1.102 33.800 32.600 0.163 0.000 1.600 120 M HN 0.607 nan 8.290 nan 0.000 0.479 121 E N 0.893 121.264 120.200 0.287 0.000 2.413 121 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 121 E C -1.428 175.341 176.600 0.281 0.000 1.015 121 E CA 0.019 56.612 56.400 0.321 0.000 0.916 121 E CB 0.571 30.381 29.700 0.183 0.000 0.947 121 E HN 0.445 nan 8.360 nan 0.000 0.440 122 Y N 4.689 125.066 120.300 0.128 0.000 2.486 122 Y HA 0.270 4.820 4.550 -0.001 0.000 0.348 122 Y C -0.834 175.064 175.900 -0.004 0.000 1.000 122 Y CA -0.438 57.698 58.100 0.060 0.000 1.253 122 Y CB 0.516 39.004 38.460 0.047 0.000 1.140 122 Y HN 0.196 nan 8.280 nan 0.000 0.526 123 V N 9.958 129.664 119.914 -0.347 0.000 2.462 123 V HA 0.240 4.360 4.120 -0.000 0.000 0.257 123 V C -2.146 173.653 176.094 -0.493 0.000 0.944 123 V CA -1.438 60.644 62.300 -0.364 0.000 0.903 123 V CB 0.660 32.417 31.823 -0.111 0.000 1.128 123 V HN 0.719 nan 8.190 nan 0.000 0.486 124 P HA 0.434 nan 4.420 nan 0.000 0.272 124 P C 0.755 177.633 177.300 -0.702 0.000 1.230 124 P CA 0.792 63.350 63.100 -0.903 0.000 0.788 124 P CB 1.755 32.535 31.700 -1.534 0.000 0.949 125 G N -0.856 107.740 108.800 -0.341 0.000 3.511 125 G HA2 0.342 4.302 3.960 -0.000 0.000 0.218 125 G HA3 0.342 4.302 3.960 -0.000 0.000 0.218 125 G C 0.280 175.379 174.900 0.332 0.000 1.001 125 G CA 0.888 46.049 45.100 0.102 0.000 0.877 125 G HN 0.991 nan 8.290 nan 0.000 0.450 126 G N 0.156 109.081 108.800 0.208 0.000 2.663 126 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 126 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 126 G C -0.293 174.751 174.900 0.240 0.000 1.246 126 G CA 0.501 45.721 45.100 0.201 0.000 0.795 126 G HN 1.322 nan 8.290 nan 0.000 0.627 127 E N 1.927 122.214 120.200 0.145 0.000 2.314 127 E HA 0.412 4.762 4.350 -0.000 0.000 0.262 127 E C 1.512 178.277 176.600 0.276 0.000 1.093 127 E CA -0.407 56.100 56.400 0.179 0.000 0.908 127 E CB 1.094 30.868 29.700 0.124 0.000 1.091 127 E HN 0.690 nan 8.360 nan 0.000 0.425 128 M N 1.995 121.753 119.600 0.262 0.000 2.254 128 M HA -0.061 4.418 4.480 -0.000 0.000 0.265 128 M C 1.614 178.086 176.300 0.286 0.000 1.066 128 M CA 0.982 56.464 55.300 0.303 0.000 1.123 128 M CB -0.168 32.544 32.600 0.187 0.000 1.388 128 M HN 0.724 nan 8.290 nan 0.000 0.425 129 F N 0.889 120.903 119.950 0.106 0.000 2.043 129 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 129 F C 2.613 178.447 175.800 0.056 0.000 1.121 129 F CA 2.457 60.500 58.000 0.072 0.000 1.199 129 F CB -0.364 38.669 39.000 0.055 0.000 0.968 129 F HN 0.326 nan 8.300 nan 0.000 0.478 130 S N -0.970 114.948 115.700 0.364 0.000 2.383 130 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 130 S C 1.957 176.600 174.600 0.072 0.000 1.026 130 S CA 1.234 59.549 58.200 0.192 0.000 0.981 130 S CB -0.995 62.253 63.200 0.080 0.000 0.818 130 S HN 0.506 nan 8.310 nan 0.000 0.472 131 H N 1.087 120.271 119.070 0.190 0.000 2.321 131 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 131 H C 2.196 177.587 175.328 0.106 0.000 1.087 131 H CA 1.556 57.716 56.048 0.186 0.000 1.319 131 H CB -0.671 29.272 29.762 0.301 0.000 1.379 131 H HN 0.322 nan 8.280 nan 0.000 0.501 132 L N 1.364 122.676 121.223 0.148 0.000 2.046 132 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 132 L C 2.394 179.142 176.870 -0.204 0.000 1.077 132 L CA 1.425 56.140 54.840 -0.208 0.000 0.747 132 L CB -0.360 41.467 42.059 -0.386 0.000 0.896 132 L HN 0.027 nan 8.230 nan 0.000 0.432 133 R N -0.580 119.821 120.500 -0.164 0.000 2.091 133 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 133 R C 2.355 178.628 176.300 -0.045 0.000 1.136 133 R CA 1.531 57.557 56.100 -0.124 0.000 0.959 133 R CB -0.793 29.472 30.300 -0.059 0.000 0.856 133 R HN 0.445 nan 8.270 nan 0.000 0.437 134 R N 0.569 121.074 120.500 0.008 0.000 2.062 134 R HA 0.033 4.372 4.340 -0.000 0.000 0.229 134 R C 2.321 178.627 176.300 0.010 0.000 1.128 134 R CA 1.052 57.171 56.100 0.031 0.000 0.960 134 R CB -0.126 30.222 30.300 0.081 0.000 0.855 134 R HN 0.123 nan 8.270 nan 0.000 0.432 135 I N -0.356 120.219 120.570 0.007 0.000 2.546 135 I HA -0.050 4.119 4.170 -0.000 0.000 0.255 135 I C 1.737 177.824 176.117 -0.049 0.000 1.163 135 I CA 1.094 62.392 61.300 -0.005 0.000 1.457 135 I CB 0.022 38.058 38.000 0.060 0.000 1.092 135 I HN 0.638 nan 8.210 nan 0.000 0.434 136 G N 1.536 110.274 108.800 -0.103 0.000 4.391 136 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.210 136 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.210 136 G C 0.409 175.183 174.900 -0.209 0.000 1.547 136 G CA 0.093 45.121 45.100 -0.120 0.000 1.103 136 G HN 0.473 nan 8.290 nan 0.000 0.637 137 R N -0.801 119.570 120.500 -0.215 0.000 2.739 137 R HA 0.722 5.062 4.340 -0.000 0.000 0.271 137 R C -1.267 174.912 176.300 -0.202 0.000 1.010 137 R CA -1.031 54.878 56.100 -0.318 0.000 0.897 137 R CB 0.779 30.963 30.300 -0.194 0.000 1.236 137 R HN 0.266 nan 8.270 nan 0.000 0.466 138 F N 1.144 120.990 119.950 -0.174 0.000 2.385 138 F HA 0.367 4.893 4.527 -0.001 0.000 0.336 138 F C 1.156 176.886 175.800 -0.118 0.000 1.100 138 F CA -1.138 56.715 58.000 -0.245 0.000 1.116 138 F CB 1.556 40.261 39.000 -0.491 0.000 1.166 138 F HN 0.748 nan 8.300 nan 0.000 0.511 139 S N 1.374 117.162 115.700 0.146 0.000 2.572 139 S HA 0.021 4.491 4.470 -0.000 0.000 0.267 139 S C 1.000 175.647 174.600 0.079 0.000 1.361 139 S CA -0.370 57.869 58.200 0.066 0.000 1.009 139 S CB 0.491 63.711 63.200 0.034 0.000 0.888 139 S HN 0.701 nan 8.310 nan 0.000 0.553 140 E N 1.279 121.506 120.200 0.045 0.000 2.077 140 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 140 E C -0.738 175.828 176.600 -0.056 0.000 0.989 140 E CA 1.318 57.770 56.400 0.087 0.000 0.800 140 E CB -1.357 28.422 29.700 0.131 0.000 0.746 140 E HN 0.594 nan 8.360 nan 0.000 0.452 141 P HA -0.175 nan 4.420 nan 0.000 0.216 141 P C 1.102 178.310 177.300 -0.154 0.000 1.150 141 P CA 1.273 64.246 63.100 -0.210 0.000 0.837 141 P CB -0.056 31.528 31.700 -0.193 0.000 0.786 142 H N -0.724 118.211 119.070 -0.224 0.000 2.326 142 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 142 H C 1.876 177.006 175.328 -0.329 0.000 1.081 142 H CA 1.132 56.968 56.048 -0.353 0.000 1.334 142 H CB -0.110 29.468 29.762 -0.308 0.000 1.385 142 H HN -0.018 nan 8.280 nan 0.000 0.504 143 A N 1.279 124.156 122.820 0.094 0.000 1.902 143 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 143 A C 2.384 180.121 177.584 0.255 0.000 1.181 143 A CA 1.526 53.711 52.037 0.246 0.000 0.623 143 A CB -0.676 18.513 19.000 0.316 0.000 0.818 143 A HN 0.496 nan 8.150 nan 0.000 0.443 144 R N -1.554 118.981 120.500 0.058 0.000 2.081 144 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 144 R C 1.966 178.257 176.300 -0.016 0.000 1.131 144 R CA 1.895 57.863 56.100 -0.219 0.000 0.960 144 R CB -0.492 29.236 30.300 -0.953 0.000 0.856 144 R HN 0.497 nan 8.270 nan 0.000 0.436 145 F N 0.690 120.486 119.950 -0.256 0.000 2.095 145 F HA -0.262 4.264 4.527 -0.000 0.000 0.298 145 F C 1.516 177.215 175.800 -0.167 0.000 1.104 145 F CA 1.547 59.360 58.000 -0.311 0.000 1.232 145 F CB -0.489 38.214 39.000 -0.494 0.000 0.987 145 F HN 0.006 nan 8.300 nan 0.000 0.475 146 Y N 0.513 120.756 120.300 -0.095 0.000 2.200 146 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 146 Y C 2.689 178.531 175.900 -0.096 0.000 1.137 146 Y CA 0.621 58.612 58.100 -0.181 0.000 1.163 146 Y CB -1.723 36.756 38.460 0.031 0.000 0.988 146 Y HN 0.173 nan 8.280 nan 0.000 0.518 147 A N 0.250 123.236 122.820 0.277 0.000 1.908 147 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 147 A C 2.535 180.304 177.584 0.309 0.000 1.181 147 A CA 1.976 54.237 52.037 0.372 0.000 0.627 147 A CB -1.220 18.173 19.000 0.654 0.000 0.818 147 A HN 0.389 nan 8.150 nan 0.000 0.445 148 A N -0.520 122.431 122.820 0.219 0.000 1.908 148 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 148 A C 2.113 179.716 177.584 0.032 0.000 1.181 148 A CA 1.854 53.908 52.037 0.028 0.000 0.627 148 A CB -0.633 18.134 19.000 -0.389 0.000 0.818 148 A HN 0.682 nan 8.150 nan 0.000 0.445 149 Q N -0.653 118.983 119.800 -0.273 0.000 2.084 149 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 149 Q C 1.992 177.892 176.000 -0.167 0.000 0.978 149 Q CA 1.334 56.821 55.803 -0.527 0.000 0.844 149 Q CB -0.280 27.829 28.738 -1.048 0.000 0.898 149 Q HN 0.630 nan 8.270 nan 0.000 0.426 150 I N 0.192 120.673 120.570 -0.148 0.000 2.252 150 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 150 I C 2.319 178.274 176.117 -0.270 0.000 1.102 150 I CA 0.981 62.091 61.300 -0.317 0.000 1.385 150 I CB -1.162 36.623 38.000 -0.358 0.000 1.064 150 I HN 0.064 nan 8.210 nan 0.000 0.414 151 V N 1.421 121.382 119.914 0.078 0.000 2.252 151 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 151 V C 2.664 178.919 176.094 0.268 0.000 1.056 151 V CA 1.809 64.289 62.300 0.299 0.000 1.022 151 V CB -0.646 31.324 31.823 0.244 0.000 0.641 151 V HN 0.330 nan 8.190 nan 0.000 0.445 152 L N -0.552 120.851 121.223 0.301 0.000 2.093 152 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 152 L C 2.608 179.652 176.870 0.290 0.000 1.085 152 L CA 1.899 56.986 54.840 0.412 0.000 0.755 152 L CB -0.975 41.521 42.059 0.728 0.000 0.904 152 L HN 0.362 nan 8.230 nan 0.000 0.435 153 T N -0.369 114.354 114.554 0.282 0.000 2.777 153 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 153 T C 1.682 176.400 174.700 0.030 0.000 1.040 153 T CA 1.167 63.304 62.100 0.063 0.000 1.141 153 T CB -0.221 68.754 68.868 0.178 0.000 0.868 153 T HN 0.058 nan 8.240 nan 0.000 0.444 154 F N 1.596 121.422 119.950 -0.206 0.000 2.186 154 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 154 F C 2.469 177.984 175.800 -0.476 0.000 1.090 154 F CA 0.253 57.897 58.000 -0.594 0.000 1.307 154 F CB -1.103 37.270 39.000 -1.045 0.000 1.019 154 F HN 0.294 nan 8.300 nan 0.000 0.489 155 E N -0.467 119.814 120.200 0.136 0.000 2.070 155 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 155 E C 2.303 178.915 176.600 0.021 0.000 1.004 155 E CA 1.732 58.221 56.400 0.150 0.000 0.805 155 E CB -0.551 29.239 29.700 0.150 0.000 0.744 155 E HN 0.440 nan 8.360 nan 0.000 0.451 156 Y N 1.030 121.184 120.300 -0.243 0.000 2.089 156 Y HA -0.186 4.363 4.550 -0.001 0.000 0.282 156 Y C 2.051 177.785 175.900 -0.277 0.000 1.139 156 Y CA 1.908 59.791 58.100 -0.362 0.000 1.123 156 Y CB -0.415 37.442 38.460 -1.005 0.000 0.980 156 Y HN 0.019 nan 8.280 nan 0.000 0.493 157 L N -0.512 120.528 121.223 -0.304 0.000 2.042 157 L HA -0.290 4.049 4.340 -0.000 0.000 0.210 157 L C 2.453 179.183 176.870 -0.234 0.000 1.076 157 L CA 1.943 56.592 54.840 -0.318 0.000 0.749 157 L CB -0.873 41.165 42.059 -0.035 0.000 0.893 157 L HN 0.413 nan 8.230 nan 0.000 0.432 158 H N -0.984 117.966 119.070 -0.200 0.000 2.389 158 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 158 H C 2.563 177.784 175.328 -0.178 0.000 1.081 158 H CA 1.065 57.017 56.048 -0.159 0.000 1.345 158 H CB 0.105 29.847 29.762 -0.033 0.000 1.393 158 H HN 0.422 nan 8.280 nan 0.000 0.520 159 S N 1.083 116.732 115.700 -0.085 0.000 2.419 159 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 159 S C 1.715 176.160 174.600 -0.259 0.000 1.016 159 S CA 0.836 58.949 58.200 -0.146 0.000 0.974 159 S CB -0.393 62.719 63.200 -0.146 0.000 0.786 159 S HN 0.353 nan 8.310 nan 0.000 0.492 160 L N 1.128 122.088 121.223 -0.438 0.000 2.611 160 L HA 0.241 4.581 4.340 -0.000 0.000 0.229 160 L C -0.098 176.507 176.870 -0.443 0.000 1.137 160 L CA 0.051 54.532 54.840 -0.598 0.000 0.901 160 L CB -0.553 40.770 42.059 -1.226 0.000 1.098 160 L HN 0.166 nan 8.230 nan 0.000 0.456 161 D N 0.333 120.570 120.400 -0.273 0.000 2.981 161 D HA -0.164 4.476 4.640 -0.000 0.000 0.223 161 D C -0.037 176.138 176.300 -0.208 0.000 1.151 161 D CA 0.753 54.636 54.000 -0.195 0.000 0.827 161 D CB -1.291 39.421 40.800 -0.147 0.000 1.101 161 D HN 0.290 nan 8.370 nan 0.000 0.426 162 L N 0.648 121.734 121.223 -0.228 0.000 2.307 162 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 162 L C 0.879 177.734 176.870 -0.026 0.000 1.051 162 L CA -0.562 54.195 54.840 -0.139 0.000 0.804 162 L CB 1.371 43.333 42.059 -0.161 0.000 1.197 162 L HN -0.091 nan 8.230 nan 0.000 0.431 163 I N 2.154 122.715 120.570 -0.015 0.000 2.339 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 163 I C 0.132 176.282 176.117 0.057 0.000 0.994 163 I CA -0.486 60.803 61.300 -0.019 0.000 1.191 163 I CB 1.660 39.634 38.000 -0.043 0.000 1.343 163 I HN 0.626 nan 8.210 nan 0.000 0.458 164 Y N 7.763 127.996 120.300 -0.112 0.000 2.176 164 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 164 Y C 1.825 177.713 175.900 -0.019 0.000 1.122 164 Y CA 1.391 59.449 58.100 -0.071 0.000 1.128 164 Y CB 0.086 38.456 38.460 -0.150 0.000 1.005 164 Y HN 0.661 nan 8.280 nan 0.000 0.509 165 R N 0.319 120.711 120.500 -0.181 0.000 3.741 165 R HA -0.271 4.069 4.340 -0.000 0.000 0.292 165 R C -0.664 175.513 176.300 -0.204 0.000 1.176 165 R CA 1.325 57.336 56.100 -0.147 0.000 0.794 165 R CB -2.703 27.570 30.300 -0.046 0.000 1.213 165 R HN 0.456 nan 8.270 nan 0.000 0.494 166 D N -0.114 120.010 120.400 -0.460 0.000 2.785 166 D HA 0.174 4.814 4.640 -0.000 0.000 0.324 166 D C -0.714 175.587 176.300 0.002 0.000 1.523 166 D CA -0.596 53.255 54.000 -0.248 0.000 0.789 166 D CB 0.413 41.013 40.800 -0.333 0.000 1.171 166 D HN 0.252 nan 8.370 nan 0.000 0.447 167 L N 2.380 123.762 121.223 0.266 0.000 2.500 167 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 167 L C -0.114 176.742 176.870 -0.024 0.000 1.149 167 L CA 0.823 55.883 54.840 0.366 0.000 0.897 167 L CB -0.263 42.096 42.059 0.501 0.000 1.178 167 L HN 0.125 nan 8.230 nan 0.000 0.473 168 K N 3.740 124.057 120.400 -0.138 0.000 2.575 168 K HA 0.516 4.835 4.320 -0.000 0.000 0.279 168 K C -2.728 173.795 176.600 -0.128 0.000 0.969 168 K CA -1.519 54.458 56.287 -0.517 0.000 0.868 168 K CB 0.957 33.087 32.500 -0.618 0.000 1.457 168 K HN 0.021 nan 8.250 nan 0.000 0.426 169 P HA -0.186 nan 4.420 nan 0.000 0.218 169 P C 0.517 177.917 177.300 0.166 0.000 1.148 169 P CA 1.325 64.505 63.100 0.133 0.000 0.822 169 P CB 0.150 31.976 31.700 0.210 0.000 0.784 170 E N -0.863 119.432 120.200 0.160 0.000 2.333 170 E HA -0.112 4.237 4.350 -0.000 0.000 0.198 170 E C 0.988 177.626 176.600 0.064 0.000 1.007 170 E CA 0.525 56.984 56.400 0.098 0.000 0.845 170 E CB -0.438 29.260 29.700 -0.004 0.000 0.766 170 E HN 0.230 nan 8.360 nan 0.000 0.507 171 N N 0.024 118.758 118.700 0.058 0.000 2.268 171 N HA 0.100 4.840 4.740 -0.000 0.000 0.204 171 N C -0.723 174.827 175.510 0.067 0.000 1.124 171 N CA 0.318 53.409 53.050 0.068 0.000 0.838 171 N CB 0.498 39.049 38.487 0.106 0.000 0.994 171 N HN 0.059 nan 8.380 nan 0.000 0.489 172 L N 1.329 122.591 121.223 0.066 0.000 2.318 172 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 172 L C -0.351 176.559 176.870 0.067 0.000 1.008 172 L CA -0.525 54.341 54.840 0.043 0.000 0.846 172 L CB 1.495 43.559 42.059 0.009 0.000 1.220 172 L HN -0.219 nan 8.230 nan 0.000 0.423 173 L N 4.084 125.350 121.223 0.073 0.000 2.395 173 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 173 L C -0.095 176.817 176.870 0.070 0.000 1.133 173 L CA -0.429 54.467 54.840 0.092 0.000 0.812 173 L CB 1.369 43.478 42.059 0.083 0.000 1.125 173 L HN 0.471 nan 8.230 nan 0.000 0.452 174 I N 1.887 122.523 120.570 0.110 0.000 2.330 174 I HA 0.152 4.321 4.170 -0.000 0.000 0.289 174 I C -0.204 175.956 176.117 0.072 0.000 1.001 174 I CA -0.781 60.559 61.300 0.067 0.000 1.193 174 I CB 1.343 39.376 38.000 0.054 0.000 1.345 174 I HN 0.641 nan 8.210 nan 0.000 0.461 175 D N 5.692 126.137 120.400 0.074 0.000 2.447 175 D HA -0.010 4.630 4.640 -0.000 0.000 0.265 175 D C 1.072 177.390 176.300 0.029 0.000 1.250 175 D CA -0.486 53.529 54.000 0.025 0.000 1.046 175 D CB 0.513 41.336 40.800 0.037 0.000 1.095 175 D HN 0.538 nan 8.370 nan 0.000 0.555 176 Q N -0.910 118.880 119.800 -0.017 0.000 2.364 176 Q HA -0.261 4.078 4.340 -0.000 0.000 0.209 176 Q C 1.426 177.473 176.000 0.079 0.000 0.977 176 Q CA 1.367 57.217 55.803 0.077 0.000 0.885 176 Q CB -0.477 28.270 28.738 0.015 0.000 0.941 176 Q HN 0.777 nan 8.270 nan 0.000 0.464 177 Q N 0.029 119.885 119.800 0.094 0.000 2.360 177 Q HA 0.170 4.509 4.340 -0.000 0.000 0.202 177 Q C 0.330 176.465 176.000 0.225 0.000 0.915 177 Q CA 0.499 56.397 55.803 0.158 0.000 0.943 177 Q CB 0.176 29.028 28.738 0.189 0.000 1.064 177 Q HN 0.633 nan 8.270 nan 0.000 0.511 178 G N 0.103 108.983 108.800 0.134 0.000 2.143 178 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 178 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 178 G C -0.459 174.613 174.900 0.285 0.000 0.981 178 G CA 0.284 45.433 45.100 0.082 0.000 0.665 178 G HN 0.330 nan 8.290 nan 0.000 0.528 179 Y N -0.340 120.104 120.300 0.241 0.000 2.432 179 Y HA 0.670 5.220 4.550 -0.001 0.000 0.322 179 Y C 1.083 177.050 175.900 0.111 0.000 1.246 179 Y CA -1.305 56.936 58.100 0.235 0.000 1.268 179 Y CB 0.664 39.257 38.460 0.221 0.000 1.276 179 Y HN 0.021 nan 8.280 nan 0.000 0.499 180 I N 2.320 122.988 120.570 0.162 0.000 2.428 180 I HA 0.148 4.317 4.170 -0.000 0.000 0.289 180 I C -0.385 175.844 176.117 0.186 0.000 1.019 180 I CA -0.708 60.617 61.300 0.042 0.000 1.351 180 I CB 0.820 38.755 38.000 -0.108 0.000 1.412 180 I HN 0.481 nan 8.210 nan 0.000 0.513 181 Q N 5.403 125.284 119.800 0.134 0.000 2.309 181 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 181 Q C -0.913 175.167 176.000 0.134 0.000 1.023 181 Q CA -0.724 55.178 55.803 0.164 0.000 0.758 181 Q CB 2.756 31.575 28.738 0.134 0.000 1.247 181 Q HN 0.318 nan 8.270 nan 0.000 0.455 182 V N 2.430 122.438 119.914 0.157 0.000 2.508 182 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 182 V C 0.637 176.872 176.094 0.236 0.000 1.041 182 V CA 0.275 62.634 62.300 0.097 0.000 1.016 182 V CB 1.089 32.894 31.823 -0.029 0.000 0.984 182 V HN 0.714 nan 8.190 nan 0.000 0.478 183 T N 2.753 117.405 114.554 0.163 0.000 2.926 183 T HA 0.483 4.832 4.350 -0.000 0.000 0.289 183 T C -0.631 174.153 174.700 0.140 0.000 1.054 183 T CA -0.213 62.029 62.100 0.237 0.000 1.015 183 T CB 1.193 70.161 68.868 0.167 0.000 1.167 183 T HN 0.950 nan 8.240 nan 0.000 0.526 184 D N 0.824 121.350 120.400 0.210 0.000 4.161 184 D HA -0.158 4.481 4.640 -0.000 0.000 0.246 184 D C -0.642 175.633 176.300 -0.041 0.000 1.064 184 D CA 0.432 54.482 54.000 0.083 0.000 1.187 184 D CB -1.295 39.481 40.800 -0.038 0.000 0.871 184 D HN 0.495 nan 8.370 nan 0.000 0.413 185 F N 0.766 120.805 119.950 0.148 0.000 2.750 185 F HA 0.353 4.879 4.527 -0.001 0.000 0.297 185 F C 2.172 178.013 175.800 0.068 0.000 1.138 185 F CA 0.083 58.187 58.000 0.173 0.000 1.346 185 F CB 0.705 39.856 39.000 0.251 0.000 0.965 185 F HN 0.377 nan 8.300 nan 0.000 0.514 186 G N 0.249 109.045 108.800 -0.008 0.000 2.440 186 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 186 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 186 G C 1.353 176.208 174.900 -0.074 0.000 1.154 186 G CA 0.943 45.967 45.100 -0.125 0.000 0.767 186 G HN 0.266 nan 8.290 nan 0.000 0.552 187 F N 1.596 121.475 119.950 -0.119 0.000 2.664 187 F HA 0.509 5.036 4.527 -0.001 0.000 0.296 187 F C 1.955 177.749 175.800 -0.010 0.000 1.125 187 F CA -0.842 57.104 58.000 -0.090 0.000 1.444 187 F CB -0.704 38.185 39.000 -0.186 0.000 1.114 187 F HN 0.148 nan 8.300 nan 0.000 0.576 188 A N 1.409 124.325 122.820 0.161 0.000 2.561 188 A HA 0.203 4.523 4.320 -0.000 0.000 0.234 188 A C 0.457 178.177 177.584 0.226 0.000 1.055 188 A CA 0.185 52.335 52.037 0.188 0.000 0.756 188 A CB -0.107 19.125 19.000 0.386 0.000 0.986 188 A HN 0.295 nan 8.150 nan 0.000 0.505 189 K N 1.252 121.747 120.400 0.159 0.000 2.482 189 K HA 0.382 4.702 4.320 -0.000 0.000 0.251 189 K C -0.439 176.195 176.600 0.057 0.000 0.936 189 K CA -0.720 55.652 56.287 0.143 0.000 0.791 189 K CB 1.409 33.977 32.500 0.113 0.000 1.213 189 K HN 0.759 nan 8.250 nan 0.000 0.428 190 R N 3.186 123.713 120.500 0.045 0.000 2.288 190 R HA 0.216 4.556 4.340 -0.000 0.000 0.330 190 R C -1.361 174.935 176.300 -0.006 0.000 1.069 190 R CA -0.098 55.957 56.100 -0.075 0.000 0.941 190 R CB 0.359 30.515 30.300 -0.239 0.000 0.998 190 R HN 0.230 nan 8.270 nan 0.000 0.452 191 V N 5.866 125.746 119.914 -0.056 0.000 2.482 191 V HA 0.250 4.369 4.120 -0.000 0.000 0.295 191 V C -0.595 175.453 176.094 -0.078 0.000 1.026 191 V CA -0.854 61.410 62.300 -0.060 0.000 0.856 191 V CB 1.836 33.592 31.823 -0.112 0.000 1.001 191 V HN 0.726 nan 8.190 nan 0.000 0.424 192 K N 3.999 124.371 120.400 -0.048 0.000 2.266 192 K HA 0.676 4.996 4.320 -0.000 0.000 0.274 192 K C 0.763 177.327 176.600 -0.060 0.000 1.090 192 K CA 0.461 56.718 56.287 -0.051 0.000 0.925 192 K CB 1.281 33.769 32.500 -0.021 0.000 1.225 192 K HN 1.035 nan 8.250 nan 0.000 0.458 193 G N 2.742 111.487 108.800 -0.092 0.000 2.785 193 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 193 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 193 G C -0.841 173.942 174.900 -0.194 0.000 1.251 193 G CA -0.820 44.214 45.100 -0.110 0.000 1.129 193 G HN 0.488 nan 8.290 nan 0.000 0.573 194 R N -0.111 120.230 120.500 -0.264 0.000 2.832 194 R HA 0.786 5.125 4.340 -0.000 0.000 0.271 194 R C -0.697 175.184 176.300 -0.698 0.000 0.996 194 R CA -0.126 55.659 56.100 -0.525 0.000 0.977 194 R CB 1.987 31.905 30.300 -0.637 0.000 1.168 194 R HN 0.672 nan 8.270 nan 0.000 0.482 195 T N -0.357 113.580 114.554 -1.027 0.000 2.812 195 T HA 0.567 4.917 4.350 -0.000 0.000 0.294 195 T C -1.407 172.599 174.700 -1.156 0.000 1.159 195 T CA -0.574 61.024 62.100 -0.837 0.000 1.008 195 T CB 1.105 69.688 68.868 -0.475 0.000 1.289 195 T HN 0.418 nan 8.240 nan 0.000 0.514 199 C N 1.782 120.940 119.300 -0.237 0.000 3.318 199 C HA 1.078 5.538 4.460 -0.000 0.000 0.322 199 C C 0.516 175.276 174.990 -0.384 0.000 1.398 199 C CA -0.205 58.517 59.018 -0.493 0.000 1.339 199 C CB 1.087 28.241 27.740 -0.975 0.000 1.668 199 C HN 2.495 nan 8.230 nan 0.000 0.462 200 G N 0.702 109.275 108.800 -0.379 0.000 2.663 200 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 200 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 200 G C -0.716 174.240 174.900 0.094 0.000 1.288 200 G CA -0.289 44.797 45.100 -0.022 0.000 0.836 200 G HN 1.438 nan 8.290 nan 0.000 0.584 201 T N 3.047 117.726 114.554 0.208 0.000 2.780 201 T HA 0.494 4.844 4.350 -0.000 0.000 0.294 201 T C -0.860 174.030 174.700 0.317 0.000 0.949 201 T CA -0.335 61.933 62.100 0.281 0.000 1.074 201 T CB 1.628 70.720 68.868 0.374 0.000 0.910 201 T HN 0.361 nan 8.240 nan 0.000 0.501 202 P HA -0.173 nan 4.420 nan 0.000 0.217 202 P C 1.277 178.680 177.300 0.172 0.000 1.158 202 P CA 1.155 64.385 63.100 0.218 0.000 0.887 202 P CB 0.215 31.949 31.700 0.058 0.000 0.792 203 E N -2.066 118.178 120.200 0.074 0.000 2.219 203 E HA -0.193 4.156 4.350 -0.000 0.000 0.198 203 E C 1.333 177.824 176.600 -0.182 0.000 0.998 203 E CA 1.255 57.571 56.400 -0.140 0.000 0.818 203 E CB -0.778 28.644 29.700 -0.463 0.000 0.741 203 E HN 0.522 nan 8.360 nan 0.000 0.477 204 Y N -0.606 119.859 120.300 0.274 0.000 2.458 204 Y HA 0.244 4.794 4.550 -0.001 0.000 0.256 204 Y C 0.312 176.398 175.900 0.310 0.000 1.159 204 Y CA -0.369 57.921 58.100 0.316 0.000 1.261 204 Y CB 0.245 38.858 38.460 0.256 0.000 1.119 204 Y HN -0.130 nan 8.280 nan 0.000 0.524 205 L N 0.944 122.327 121.223 0.267 0.000 2.349 205 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 205 L C 0.658 177.382 176.870 -0.244 0.000 1.115 205 L CA -0.829 54.027 54.840 0.026 0.000 0.820 205 L CB 0.670 42.709 42.059 -0.033 0.000 1.135 205 L HN 0.095 nan 8.230 nan 0.000 0.445 206 A N 4.967 127.459 122.820 -0.545 0.000 2.386 206 A HA 0.344 4.663 4.320 -0.000 0.000 0.248 206 A C -1.605 175.444 177.584 -0.891 0.000 1.082 206 A CA -1.143 50.167 52.037 -1.211 0.000 0.789 206 A CB 0.072 18.629 19.000 -0.739 0.000 1.025 206 A HN 0.605 nan 8.150 nan 0.000 0.490 207 P HA -0.218 nan 4.420 nan 0.000 0.216 207 P C 1.293 178.352 177.300 -0.401 0.000 1.153 207 P CA 1.755 64.494 63.100 -0.602 0.000 0.858 207 P CB 0.098 31.473 31.700 -0.542 0.000 0.789 208 E N -0.066 119.916 120.200 -0.363 0.000 2.204 208 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 208 E C 1.949 178.429 176.600 -0.200 0.000 0.989 208 E CA 0.999 57.269 56.400 -0.217 0.000 0.824 208 E CB -1.125 28.492 29.700 -0.139 0.000 0.756 208 E HN 0.282 nan 8.360 nan 0.000 0.477 209 I N 1.235 121.599 120.570 -0.342 0.000 2.133 209 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 209 I C 2.738 178.689 176.117 -0.276 0.000 1.074 209 I CA 1.102 62.177 61.300 -0.375 0.000 1.342 209 I CB -0.334 37.314 38.000 -0.585 0.000 1.053 209 I HN -0.012 nan 8.210 nan 0.000 0.404 210 I N 0.616 120.975 120.570 -0.352 0.000 2.194 210 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 210 I C 2.011 177.947 176.117 -0.301 0.000 1.093 210 I CA 1.625 62.672 61.300 -0.423 0.000 1.355 210 I CB -0.254 37.462 38.000 -0.474 0.000 1.046 210 I HN 0.225 nan 8.210 nan 0.000 0.413 211 L N 0.273 121.366 121.223 -0.217 0.000 2.612 211 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 211 L C 0.630 177.458 176.870 -0.071 0.000 1.140 211 L CA -0.094 54.662 54.840 -0.140 0.000 0.896 211 L CB -0.256 41.728 42.059 -0.124 0.000 1.065 211 L HN 0.165 nan 8.230 nan 0.000 0.447 212 S N 0.144 115.814 115.700 -0.050 0.000 3.550 212 S HA -0.210 4.260 4.470 -0.000 0.000 0.372 212 S C 1.068 175.734 174.600 0.110 0.000 0.966 212 S CA 0.663 58.896 58.200 0.056 0.000 1.229 212 S CB -1.155 62.073 63.200 0.047 0.000 0.917 212 S HN 0.515 nan 8.310 nan 0.000 0.496 213 K N 0.815 121.256 120.400 0.068 0.000 2.374 213 K HA 0.334 4.654 4.320 -0.000 0.000 0.196 213 K C 1.203 177.835 176.600 0.054 0.000 1.023 213 K CA 0.429 56.755 56.287 0.066 0.000 1.103 213 K CB 0.468 32.965 32.500 -0.005 0.000 0.848 213 K HN 0.842 nan 8.250 nan 0.000 0.528 214 G N 1.643 110.409 108.800 -0.057 0.000 2.731 214 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.686 214 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.686 214 G C -0.877 173.799 174.900 -0.373 0.000 1.395 214 G CA -0.363 44.296 45.100 -0.735 0.000 0.870 214 G HN 0.303 nan 8.290 nan 0.000 0.591 215 Y N -0.426 119.539 120.300 -0.559 0.000 2.670 215 Y HA 0.824 5.374 4.550 -0.001 0.000 0.334 215 Y C -0.296 175.413 175.900 -0.319 0.000 1.185 215 Y CA -0.901 56.993 58.100 -0.343 0.000 1.053 215 Y CB 0.942 39.245 38.460 -0.262 0.000 1.298 215 Y HN 1.191 nan 8.280 nan 0.000 0.459 216 N N -0.030 118.654 118.700 -0.027 0.000 3.201 216 N HA 0.218 4.957 4.740 -0.000 0.000 0.344 216 N C 0.259 175.740 175.510 -0.049 0.000 1.465 216 N CA -0.508 52.477 53.050 -0.108 0.000 0.731 216 N CB 0.654 39.066 38.487 -0.124 0.000 1.677 216 N HN 0.862 nan 8.380 nan 0.000 0.631 217 K N -1.314 118.973 120.400 -0.188 0.000 2.281 217 K HA -0.028 4.291 4.320 -0.000 0.000 0.203 217 K C 1.327 177.758 176.600 -0.282 0.000 1.046 217 K CA 1.406 57.446 56.287 -0.412 0.000 0.938 217 K CB -0.505 31.506 32.500 -0.816 0.000 0.737 217 K HN 0.468 nan 8.250 nan 0.000 0.458 218 A N 2.046 124.863 122.820 -0.005 0.000 2.125 218 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 218 A C 2.330 180.044 177.584 0.218 0.000 1.156 218 A CA 1.315 53.499 52.037 0.245 0.000 0.671 218 A CB -0.716 18.438 19.000 0.256 0.000 0.794 218 A HN 0.351 nan 8.150 nan 0.000 0.459 219 V N -2.135 117.824 119.914 0.075 0.000 2.594 219 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 219 V C 1.605 177.763 176.094 0.107 0.000 1.069 219 V CA 2.394 64.722 62.300 0.047 0.000 1.082 219 V CB -0.741 30.994 31.823 -0.147 0.000 0.680 219 V HN 0.396 nan 8.190 nan 0.000 0.469 220 D N -0.211 120.157 120.400 -0.053 0.000 2.183 220 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 220 D C 1.812 178.162 176.300 0.083 0.000 0.969 220 D CA 1.642 55.522 54.000 -0.200 0.000 0.842 220 D CB -0.299 39.979 40.800 -0.870 0.000 0.957 220 D HN 0.734 nan 8.370 nan 0.000 0.484 221 W N 0.413 121.928 121.300 0.358 0.000 2.418 221 W HA -0.073 4.587 4.660 -0.000 0.000 0.292 221 W C 2.378 179.122 176.519 0.375 0.000 1.213 221 W CA -0.295 57.287 57.345 0.395 0.000 1.283 221 W CB -0.342 29.320 29.460 0.337 0.000 1.119 221 W HN 0.051 nan 8.180 nan 0.000 0.542 222 W N 1.419 122.956 121.300 0.395 0.000 2.355 222 W HA -0.224 4.436 4.660 -0.000 0.000 0.309 222 W C 2.086 178.789 176.519 0.307 0.000 1.206 222 W CA 2.489 60.010 57.345 0.294 0.000 1.284 222 W CB -0.911 28.663 29.460 0.190 0.000 1.145 222 W HN -0.094 nan 8.180 nan 0.000 0.502 223 A N 0.934 124.109 122.820 0.593 0.000 1.933 223 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 223 A C 1.991 179.838 177.584 0.438 0.000 1.175 223 A CA 1.804 54.158 52.037 0.528 0.000 0.628 223 A CB -1.145 18.134 19.000 0.466 0.000 0.814 223 A HN 0.361 nan 8.150 nan 0.000 0.444 224 L N 0.105 121.603 121.223 0.458 0.000 2.046 224 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 224 L C 2.357 179.401 176.870 0.290 0.000 1.077 224 L CA 2.271 57.356 54.840 0.408 0.000 0.747 224 L CB -1.039 41.350 42.059 0.549 0.000 0.896 224 L HN 0.285 nan 8.230 nan 0.000 0.432 225 G N -0.833 108.095 108.800 0.214 0.000 2.446 225 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 225 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 225 G C 1.507 176.426 174.900 0.033 0.000 1.168 225 G CA 1.247 46.371 45.100 0.039 0.000 0.771 225 G HN 0.344 nan 8.290 nan 0.000 0.551 226 V N 0.638 120.582 119.914 0.050 0.000 2.343 226 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 226 V C 2.690 178.925 176.094 0.234 0.000 1.051 226 V CA 1.648 64.006 62.300 0.097 0.000 1.036 226 V CB -0.526 31.426 31.823 0.215 0.000 0.654 226 V HN 0.338 nan 8.190 nan 0.000 0.451 227 L N -0.125 121.283 121.223 0.310 0.000 2.017 227 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 227 L C 2.185 179.184 176.870 0.215 0.000 1.073 227 L CA 1.906 56.923 54.840 0.295 0.000 0.745 227 L CB -0.436 41.783 42.059 0.266 0.000 0.894 227 L HN 0.214 nan 8.230 nan 0.000 0.432 228 I N -1.859 118.814 120.570 0.172 0.000 2.179 228 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 228 I C 2.375 178.500 176.117 0.014 0.000 1.088 228 I CA 1.608 62.950 61.300 0.071 0.000 1.357 228 I CB -0.546 37.422 38.000 -0.053 0.000 1.051 228 I HN 0.327 nan 8.210 nan 0.000 0.409 229 Y N 1.698 121.970 120.300 -0.047 0.000 2.128 229 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 229 Y C 2.602 178.517 175.900 0.025 0.000 1.154 229 Y CA 2.255 60.388 58.100 0.054 0.000 1.149 229 Y CB -0.359 38.130 38.460 0.050 0.000 0.976 229 Y HN 0.203 nan 8.280 nan 0.000 0.505 230 E N -0.471 119.898 120.200 0.282 0.000 2.077 230 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 230 E C 2.221 178.785 176.600 -0.060 0.000 0.989 230 E CA 1.542 58.016 56.400 0.124 0.000 0.800 230 E CB -0.226 29.573 29.700 0.164 0.000 0.746 230 E HN 0.545 nan 8.360 nan 0.000 0.452 231 M N 0.149 119.732 119.600 -0.028 0.000 2.080 231 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 231 M C 2.423 178.609 176.300 -0.190 0.000 1.068 231 M CA 1.736 56.954 55.300 -0.136 0.000 1.109 231 M CB -0.184 32.525 32.600 0.180 0.000 1.342 231 M HN 0.235 nan 8.290 nan 0.000 0.405 232 A N -0.464 122.287 122.820 -0.115 0.000 2.016 232 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 232 A C 2.203 179.816 177.584 0.049 0.000 1.162 232 A CA 1.463 53.420 52.037 -0.132 0.000 0.662 232 A CB -0.500 18.204 19.000 -0.494 0.000 0.812 232 A HN 0.489 nan 8.150 nan 0.000 0.450 233 A N -2.205 120.578 122.820 -0.062 0.000 1.997 233 A HA 0.427 4.747 4.320 -0.000 0.000 0.212 233 A C 1.926 179.263 177.584 -0.412 0.000 1.178 233 A CA 1.337 53.185 52.037 -0.316 0.000 0.698 233 A CB -0.491 17.912 19.000 -0.994 0.000 0.842 233 A HN 1.751 nan 8.150 nan 0.000 0.458 234 G N -2.360 106.241 108.800 -0.332 0.000 2.175 234 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 234 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 234 G C 0.057 174.881 174.900 -0.126 0.000 0.982 234 G CA 0.706 45.661 45.100 -0.242 0.000 0.641 234 G HN 1.678 nan 8.290 nan 0.000 0.527 235 Y N -2.106 118.151 120.300 -0.072 0.000 2.592 235 Y HA 0.778 5.328 4.550 -0.001 0.000 0.334 235 Y C -2.999 172.943 175.900 0.069 0.000 1.136 235 Y CA -2.812 55.224 58.100 -0.106 0.000 1.042 235 Y CB 0.674 38.965 38.460 -0.282 0.000 1.325 235 Y HN 0.083 nan 8.280 nan 0.000 0.457 236 P HA 0.252 nan 4.420 nan 0.000 0.279 236 P C -2.341 174.966 177.300 0.011 0.000 1.252 236 P CA -1.894 61.262 63.100 0.094 0.000 0.811 236 P CB 1.700 33.388 31.700 -0.020 0.000 1.035 237 P HA -0.019 nan 4.420 nan 0.000 0.219 237 P C -0.174 176.639 177.300 -0.812 0.000 1.150 237 P CA 1.357 63.639 63.100 -1.363 0.000 0.814 237 P CB 0.057 30.450 31.700 -2.179 0.000 0.787 238 F N 1.514 121.396 119.950 -0.113 0.000 2.382 238 F HA 0.432 4.958 4.527 -0.000 0.000 0.361 238 F C 0.076 175.873 175.800 -0.006 0.000 1.109 238 F CA -1.408 56.519 58.000 -0.122 0.000 1.031 238 F CB 0.505 39.459 39.000 -0.076 0.000 1.234 238 F HN -0.194 nan 8.300 nan 0.000 0.445 239 F N 0.734 120.707 119.950 0.038 0.000 2.588 239 F HA 1.009 5.536 4.527 -0.001 0.000 0.310 239 F C -0.772 175.017 175.800 -0.018 0.000 1.082 239 F CA -1.484 56.513 58.000 -0.005 0.000 0.929 239 F CB 1.509 40.497 39.000 -0.021 0.000 1.254 239 F HN 0.598 nan 8.300 nan 0.000 0.455 240 A N 1.834 124.711 122.820 0.096 0.000 2.586 240 A HA 0.514 4.834 4.320 -0.000 0.000 0.290 240 A C -0.612 176.997 177.584 0.043 0.000 1.086 240 A CA -0.670 51.378 52.037 0.019 0.000 0.665 240 A CB 0.898 19.853 19.000 -0.075 0.000 1.279 240 A HN 0.686 nan 8.150 nan 0.000 0.423 241 D N 0.313 120.725 120.400 0.020 0.000 2.194 241 D HA 0.030 4.670 4.640 -0.000 0.000 0.204 241 D C -0.010 176.282 176.300 -0.013 0.000 0.964 241 D CA 1.348 55.357 54.000 0.016 0.000 0.846 241 D CB 0.245 41.053 40.800 0.013 0.000 0.962 241 D HN 0.427 nan 8.370 nan 0.000 0.490 242 Q N 0.454 120.229 119.800 -0.042 0.000 2.316 242 Q HA 0.228 4.567 4.340 -0.000 0.000 0.264 242 Q C -1.838 174.077 176.000 -0.142 0.000 0.987 242 Q CA -1.991 53.771 55.803 -0.069 0.000 0.852 242 Q CB 2.034 30.739 28.738 -0.054 0.000 1.287 242 Q HN -0.016 nan 8.270 nan 0.000 0.448 243 P HA -0.177 nan 4.420 nan 0.000 0.218 243 P C 1.289 178.176 177.300 -0.688 0.000 1.148 243 P CA 1.253 64.075 63.100 -0.464 0.000 0.822 243 P CB 0.032 31.488 31.700 -0.407 0.000 0.784 244 I N -1.588 118.797 120.570 -0.307 0.000 2.286 244 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 244 I C 2.336 178.397 176.117 -0.093 0.000 1.115 244 I CA 1.575 62.810 61.300 -0.107 0.000 1.392 244 I CB -1.680 36.326 38.000 0.009 0.000 1.065 244 I HN -0.164 nan 8.210 nan 0.000 0.418 245 Q N 1.000 120.729 119.800 -0.118 0.000 2.167 245 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 245 Q C 2.344 178.274 176.000 -0.116 0.000 0.970 245 Q CA 1.563 57.309 55.803 -0.095 0.000 0.855 245 Q CB -0.215 28.473 28.738 -0.085 0.000 0.911 245 Q HN 0.614 nan 8.270 nan 0.000 0.438 246 I N -0.401 120.059 120.570 -0.182 0.000 2.142 246 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 246 I C 1.675 177.734 176.117 -0.097 0.000 1.078 246 I CA 1.123 62.328 61.300 -0.159 0.000 1.343 246 I CB -0.339 37.526 38.000 -0.224 0.000 1.046 246 I HN 0.210 nan 8.210 nan 0.000 0.405 247 Y N 1.384 121.638 120.300 -0.077 0.000 2.165 247 Y HA -0.247 4.303 4.550 -0.001 0.000 0.286 247 Y C 2.556 178.372 175.900 -0.140 0.000 1.155 247 Y CA 0.988 59.019 58.100 -0.116 0.000 1.164 247 Y CB -1.142 37.264 38.460 -0.091 0.000 0.978 247 Y HN 0.260 nan 8.280 nan 0.000 0.513 248 E N 0.110 120.334 120.200 0.041 0.000 2.085 248 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 248 E C 2.127 178.684 176.600 -0.072 0.000 0.994 248 E CA 1.530 57.917 56.400 -0.022 0.000 0.801 248 E CB -0.163 29.521 29.700 -0.027 0.000 0.743 248 E HN 0.432 nan 8.360 nan 0.000 0.453 249 K N 0.398 120.744 120.400 -0.091 0.000 2.025 249 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 249 K C 2.127 178.528 176.600 -0.332 0.000 1.049 249 K CA 1.006 57.228 56.287 -0.108 0.000 0.933 249 K CB -0.080 32.417 32.500 -0.006 0.000 0.714 249 K HN 0.079 nan 8.250 nan 0.000 0.438 250 I N 0.486 120.755 120.570 -0.502 0.000 2.163 250 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 250 I C 2.095 177.962 176.117 -0.418 0.000 1.085 250 I CA 1.120 61.962 61.300 -0.764 0.000 1.347 250 I CB -0.232 37.501 38.000 -0.445 0.000 1.044 250 I HN -0.044 nan 8.210 nan 0.000 0.408 251 V N 0.686 120.445 119.914 -0.258 0.000 2.626 251 V HA -0.223 3.896 4.120 -0.000 0.000 0.252 251 V C 2.621 178.647 176.094 -0.114 0.000 1.067 251 V CA 1.965 64.157 62.300 -0.182 0.000 1.081 251 V CB -0.517 31.226 31.823 -0.134 0.000 0.686 251 V HN 0.620 nan 8.190 nan 0.000 0.468 252 S N 0.004 115.644 115.700 -0.100 0.000 2.383 252 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 252 S C 1.915 176.512 174.600 -0.005 0.000 1.026 252 S CA 1.757 59.929 58.200 -0.046 0.000 0.981 252 S CB 0.061 63.239 63.200 -0.037 0.000 0.818 252 S HN 1.074 nan 8.310 nan 0.000 0.472 253 G N 1.465 110.273 108.800 0.013 0.000 2.358 253 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.224 253 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.224 253 G C 0.014 175.007 174.900 0.155 0.000 1.073 253 G CA 0.076 45.251 45.100 0.125 0.000 0.635 253 G HN 0.652 nan 8.290 nan 0.000 0.509 254 K N 1.493 121.946 120.400 0.087 0.000 2.405 254 K HA 0.353 4.672 4.320 -0.000 0.000 0.276 254 K C 0.439 177.076 176.600 0.060 0.000 1.099 254 K CA 0.662 56.975 56.287 0.045 0.000 1.120 254 K CB 0.946 33.450 32.500 0.006 0.000 0.877 254 K HN 0.810 nan 8.250 nan 0.000 0.472 255 V N 1.019 120.872 119.914 -0.101 0.000 2.459 255 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 255 V C -0.145 175.613 176.094 -0.559 0.000 1.029 255 V CA -1.125 60.952 62.300 -0.372 0.000 0.874 255 V CB 1.535 33.019 31.823 -0.565 0.000 0.985 255 V HN 0.622 nan 8.190 nan 0.000 0.438 256 R N 3.260 123.479 120.500 -0.468 0.000 2.346 256 R HA 0.659 4.999 4.340 -0.000 0.000 0.311 256 R C -1.424 174.648 176.300 -0.381 0.000 0.983 256 R CA -0.421 55.455 56.100 -0.375 0.000 0.880 256 R CB 1.525 31.728 30.300 -0.162 0.000 1.100 256 R HN 0.728 nan 8.270 nan 0.000 0.453 257 F N 3.208 123.095 119.950 -0.106 0.000 2.422 257 F HA 0.401 4.928 4.527 -0.000 0.000 0.333 257 F C -1.524 173.946 175.800 -0.549 0.000 1.095 257 F CA -2.727 55.038 58.000 -0.392 0.000 1.038 257 F CB 0.628 39.424 39.000 -0.341 0.000 1.156 257 F HN 0.329 nan 8.300 nan 0.000 0.483 258 P HA 0.056 nan 4.420 nan 0.000 0.268 258 P C 0.550 177.529 177.300 -0.534 0.000 1.208 258 P CA 0.028 62.711 63.100 -0.694 0.000 0.777 258 P CB 0.598 31.595 31.700 -1.171 0.000 0.875 259 S N 0.919 116.463 115.700 -0.260 0.000 2.447 259 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 259 S C 1.480 176.050 174.600 -0.050 0.000 1.006 259 S CA 1.273 59.410 58.200 -0.104 0.000 0.957 259 S CB -1.272 61.918 63.200 -0.017 0.000 0.773 259 S HN 0.701 nan 8.310 nan 0.000 0.507 260 H N -0.846 118.245 119.070 0.035 0.000 2.548 260 H HA 0.355 4.910 4.556 -0.001 0.000 0.268 260 H C -0.053 175.383 175.328 0.180 0.000 0.975 260 H CA -0.508 55.592 56.048 0.087 0.000 1.195 260 H CB -0.731 29.074 29.762 0.072 0.000 1.397 260 H HN 0.265 nan 8.280 nan 0.000 0.572 261 F N 3.278 123.035 119.950 -0.320 0.000 2.602 261 F HA 0.048 4.574 4.527 -0.001 0.000 0.385 261 F C 1.083 176.788 175.800 -0.159 0.000 1.063 261 F CA -0.422 57.424 58.000 -0.257 0.000 1.233 261 F CB 0.043 38.788 39.000 -0.425 0.000 1.067 261 F HN 0.328 nan 8.300 nan 0.000 0.564 262 S N 1.793 117.496 115.700 0.005 0.000 2.572 262 S HA 0.021 4.490 4.470 -0.000 0.000 0.267 262 S C 1.258 175.827 174.600 -0.051 0.000 1.361 262 S CA -0.217 57.986 58.200 0.005 0.000 1.009 262 S CB 0.748 63.981 63.200 0.056 0.000 0.888 262 S HN 0.567 nan 8.310 nan 0.000 0.553 263 S N 1.189 116.875 115.700 -0.023 0.000 2.368 263 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 263 S C 1.391 175.964 174.600 -0.046 0.000 1.029 263 S CA 1.276 59.450 58.200 -0.044 0.000 0.988 263 S CB -0.656 62.537 63.200 -0.011 0.000 0.838 263 S HN 0.800 nan 8.310 nan 0.000 0.462 264 D N 1.280 121.697 120.400 0.028 0.000 2.123 264 D HA -0.083 4.556 4.640 -0.000 0.000 0.196 264 D C 1.867 178.159 176.300 -0.013 0.000 0.992 264 D CA 0.644 54.722 54.000 0.130 0.000 0.833 264 D CB -0.404 40.554 40.800 0.265 0.000 0.954 264 D HN 0.232 nan 8.370 nan 0.000 0.455 265 L N 1.228 122.285 121.223 -0.277 0.000 2.056 265 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 265 L C 1.900 178.352 176.870 -0.697 0.000 1.078 265 L CA 1.713 56.035 54.840 -0.864 0.000 0.749 265 L CB -0.346 41.121 42.059 -0.987 0.000 0.901 265 L HN -0.151 nan 8.230 nan 0.000 0.433 266 K N -0.424 119.619 120.400 -0.596 0.000 2.044 266 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 266 K C 1.893 178.208 176.600 -0.475 0.000 1.049 266 K CA 2.045 57.814 56.287 -0.863 0.000 0.927 266 K CB -0.404 31.648 32.500 -0.748 0.000 0.713 266 K HN 0.490 nan 8.250 nan 0.000 0.443 267 D N 0.592 120.845 120.400 -0.246 0.000 2.097 267 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 267 D C 1.887 178.055 176.300 -0.220 0.000 0.984 267 D CA 0.620 54.562 54.000 -0.096 0.000 0.826 267 D CB 0.035 40.892 40.800 0.095 0.000 0.973 267 D HN 0.003 nan 8.370 nan 0.000 0.460 268 L N 0.369 121.341 121.223 -0.418 0.000 2.013 268 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 268 L C 2.045 178.655 176.870 -0.434 0.000 1.073 268 L CA 1.683 56.083 54.840 -0.734 0.000 0.753 268 L CB -0.603 40.984 42.059 -0.787 0.000 0.890 268 L HN 0.236 nan 8.230 nan 0.000 0.432 269 L N -1.102 119.914 121.223 -0.345 0.000 2.093 269 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 269 L C 2.728 179.577 176.870 -0.034 0.000 1.085 269 L CA 1.034 55.787 54.840 -0.144 0.000 0.755 269 L CB -0.531 41.538 42.059 0.017 0.000 0.904 269 L HN 0.236 nan 8.230 nan 0.000 0.435 270 R N 0.022 120.529 120.500 0.012 0.000 2.127 270 R HA -0.129 4.210 4.340 -0.000 0.000 0.238 270 R C 1.899 178.137 176.300 -0.104 0.000 1.134 270 R CA 1.189 57.307 56.100 0.030 0.000 0.975 270 R CB -0.336 30.004 30.300 0.066 0.000 0.865 270 R HN 0.469 nan 8.270 nan 0.000 0.447 271 N N 0.324 118.857 118.700 -0.279 0.000 2.376 271 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 271 N C 1.764 177.140 175.510 -0.223 0.000 1.024 271 N CA 0.789 53.555 53.050 -0.473 0.000 0.893 271 N CB 0.210 37.901 38.487 -1.327 0.000 0.980 271 N HN 0.214 nan 8.380 nan 0.000 0.439 272 L N 0.449 121.592 121.223 -0.135 0.000 2.102 272 L HA 0.098 4.438 4.340 -0.000 0.000 0.202 272 L C 1.055 177.893 176.870 -0.053 0.000 1.076 272 L CA 0.500 55.355 54.840 0.026 0.000 0.761 272 L CB -0.149 41.944 42.059 0.056 0.000 0.921 272 L HN -0.018 nan 8.230 nan 0.000 0.444 273 L N 1.230 122.293 121.223 -0.267 0.000 2.821 273 L HA 0.082 4.422 4.340 -0.000 0.000 0.239 273 L C 0.049 176.837 176.870 -0.137 0.000 1.391 273 L CA -0.230 54.191 54.840 -0.697 0.000 1.231 273 L CB -0.565 41.122 42.059 -0.620 0.000 1.598 273 L HN 0.175 nan 8.230 nan 0.000 0.428 274 Q N 0.110 120.031 119.800 0.202 0.000 2.368 274 Q HA 0.117 4.457 4.340 -0.000 0.000 0.256 274 Q C 0.549 176.839 176.000 0.483 0.000 0.980 274 Q CA 0.041 56.019 55.803 0.292 0.000 0.887 274 Q CB 1.874 30.717 28.738 0.176 0.000 1.221 274 Q HN 0.145 nan 8.270 nan 0.000 0.458 275 V N 3.463 123.619 119.914 0.404 0.000 2.407 275 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 275 V C 0.310 176.472 176.094 0.113 0.000 1.055 275 V CA 1.864 64.289 62.300 0.209 0.000 1.049 275 V CB -0.070 31.812 31.823 0.099 0.000 0.662 275 V HN 0.904 nan 8.190 nan 0.000 0.455 276 D N 0.167 120.639 120.400 0.120 0.000 2.346 276 D HA 0.068 4.708 4.640 -0.000 0.000 0.260 276 D C 1.128 177.493 176.300 0.108 0.000 1.252 276 D CA 0.275 54.327 54.000 0.088 0.000 0.895 276 D CB 1.012 41.859 40.800 0.078 0.000 1.097 276 D HN 0.365 nan 8.370 nan 0.000 0.489 277 L N 2.928 124.202 121.223 0.085 0.000 2.265 277 L HA -0.149 4.190 4.340 -0.000 0.000 0.215 277 L C 2.260 179.188 176.870 0.096 0.000 1.117 277 L CA 1.298 56.196 54.840 0.096 0.000 0.782 277 L CB -0.311 41.784 42.059 0.060 0.000 0.914 277 L HN 0.506 nan 8.230 nan 0.000 0.441 278 T N -4.519 110.082 114.554 0.080 0.000 3.148 278 T HA -0.001 4.348 4.350 -0.000 0.000 0.253 278 T C 1.334 176.092 174.700 0.097 0.000 1.134 278 T CA 0.350 62.494 62.100 0.074 0.000 1.051 278 T CB 0.071 68.972 68.868 0.055 0.000 0.959 278 T HN 0.245 nan 8.240 nan 0.000 0.525 279 K N -0.220 120.254 120.400 0.123 0.000 2.481 279 K HA 0.284 4.604 4.320 -0.000 0.000 0.210 279 K C 0.681 177.411 176.600 0.215 0.000 1.161 279 K CA -0.429 55.950 56.287 0.154 0.000 1.023 279 K CB 0.831 33.403 32.500 0.120 0.000 0.971 279 K HN 0.133 nan 8.250 nan 0.000 0.577 280 R N 1.514 122.142 120.500 0.213 0.000 2.316 280 R HA 0.093 4.433 4.340 -0.000 0.000 0.314 280 R C -0.786 175.715 176.300 0.334 0.000 1.069 280 R CA -0.375 55.882 56.100 0.262 0.000 0.959 280 R CB 0.204 30.672 30.300 0.280 0.000 0.987 280 R HN -0.197 nan 8.270 nan 0.000 0.446 281 F N 3.166 123.137 119.950 0.036 0.000 2.608 281 F HA 0.103 4.630 4.527 -0.001 0.000 0.380 281 F C 1.716 177.384 175.800 -0.221 0.000 1.083 281 F CA 1.457 59.415 58.000 -0.070 0.000 1.266 281 F CB 0.785 39.745 39.000 -0.066 0.000 1.076 281 F HN 0.905 nan 8.300 nan 0.000 0.574 282 G N 3.028 111.631 108.800 -0.328 0.000 2.213 282 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.236 282 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.236 282 G C 0.908 175.725 174.900 -0.138 0.000 0.991 282 G CA 0.364 45.006 45.100 -0.764 0.000 0.629 282 G HN 0.652 nan 8.290 nan 0.000 0.517 283 N N -0.231 118.486 118.700 0.028 0.000 2.184 283 N HA 0.405 5.145 4.740 -0.000 0.000 0.206 283 N C 0.932 176.469 175.510 0.045 0.000 1.151 283 N CA -0.010 53.102 53.050 0.104 0.000 0.878 283 N CB 0.111 38.691 38.487 0.155 0.000 1.014 283 N HN 0.528 nan 8.380 nan 0.000 0.512 284 L N 0.203 121.422 121.223 -0.007 0.000 2.492 284 L HA 0.363 4.702 4.340 -0.000 0.000 0.263 284 L C 1.712 178.559 176.870 -0.039 0.000 1.062 284 L CA -0.816 54.014 54.840 -0.017 0.000 0.817 284 L CB 0.594 42.637 42.059 -0.027 0.000 1.441 284 L HN 0.005 nan 8.230 nan 0.000 0.493 285 K N -0.629 119.750 120.400 -0.035 0.000 2.103 285 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 285 K C 0.967 177.535 176.600 -0.054 0.000 1.048 285 K CA 1.774 58.040 56.287 -0.034 0.000 0.930 285 K CB -0.247 32.238 32.500 -0.025 0.000 0.716 285 K HN 0.428 nan 8.250 nan 0.000 0.444 286 N N 0.822 119.469 118.700 -0.088 0.000 2.398 286 N HA 0.055 4.794 4.740 -0.000 0.000 0.188 286 N C 1.040 176.466 175.510 -0.140 0.000 1.122 286 N CA 0.849 53.832 53.050 -0.112 0.000 0.866 286 N CB 0.652 39.057 38.487 -0.136 0.000 0.970 286 N HN 0.502 nan 8.380 nan 0.000 0.462 287 G N 1.359 110.079 108.800 -0.133 0.000 2.651 287 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.315 287 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.315 287 G C 1.061 175.798 174.900 -0.270 0.000 1.258 287 G CA 0.591 45.611 45.100 -0.132 0.000 1.002 287 G HN 0.212 nan 8.290 nan 0.000 0.551 288 V N 1.734 121.513 119.914 -0.224 0.000 2.594 288 V HA -0.137 3.982 4.120 -0.000 0.000 0.253 288 V C 2.596 178.459 176.094 -0.384 0.000 1.069 288 V CA 2.929 65.011 62.300 -0.362 0.000 1.082 288 V CB -0.673 31.067 31.823 -0.139 0.000 0.680 288 V HN 0.634 nan 8.190 nan 0.000 0.469 289 N N 0.543 119.062 118.700 -0.302 0.000 2.289 289 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 289 N C 1.421 176.757 175.510 -0.290 0.000 1.016 289 N CA 1.534 54.411 53.050 -0.287 0.000 0.872 289 N CB -0.420 37.941 38.487 -0.209 0.000 0.973 289 N HN 0.552 nan 8.380 nan 0.000 0.433 290 D N 0.629 120.791 120.400 -0.397 0.000 2.144 290 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 290 D C 2.012 178.071 176.300 -0.402 0.000 0.984 290 D CA 0.590 54.236 54.000 -0.590 0.000 0.834 290 D CB -0.007 40.123 40.800 -1.116 0.000 0.955 290 D HN 0.342 nan 8.370 nan 0.000 0.465 291 I N 0.594 120.990 120.570 -0.291 0.000 2.277 291 I HA -0.156 4.013 4.170 -0.000 0.000 0.243 291 I C 2.257 178.427 176.117 0.088 0.000 1.094 291 I CA 0.763 62.077 61.300 0.023 0.000 1.393 291 I CB -0.036 37.881 38.000 -0.139 0.000 1.078 291 I HN -0.156 nan 8.210 nan 0.000 0.417 292 K N 0.766 121.022 120.400 -0.241 0.000 2.147 292 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 292 K C 1.389 178.044 176.600 0.092 0.000 1.049 292 K CA 1.191 57.267 56.287 -0.353 0.000 0.936 292 K CB -0.213 31.747 32.500 -0.900 0.000 0.722 292 K HN 0.283 nan 8.250 nan 0.000 0.446 293 N N 0.171 118.908 118.700 0.063 0.000 2.398 293 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 293 N C 0.214 175.870 175.510 0.244 0.000 1.122 293 N CA 0.295 53.423 53.050 0.131 0.000 0.866 293 N CB -0.100 38.401 38.487 0.022 0.000 0.970 293 N HN 0.252 nan 8.380 nan 0.000 0.462 294 H N 1.819 121.073 119.070 0.307 0.000 2.815 294 H HA 0.043 4.599 4.556 -0.000 0.000 0.350 294 H C 0.860 176.395 175.328 0.344 0.000 1.080 294 H CA 0.698 56.970 56.048 0.373 0.000 1.433 294 H CB 1.077 31.148 29.762 0.515 0.000 1.432 294 H HN -0.052 nan 8.280 nan 0.000 0.592 295 K N 3.042 123.305 120.400 -0.228 0.000 2.089 295 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 295 K C 1.939 178.648 176.600 0.181 0.000 1.048 295 K CA 1.876 58.142 56.287 -0.035 0.000 0.926 295 K CB -0.195 32.216 32.500 -0.147 0.000 0.714 295 K HN 0.624 nan 8.250 nan 0.000 0.448 296 W N 0.472 121.898 121.300 0.210 0.000 2.331 296 W HA -0.185 4.475 4.660 -0.000 0.000 0.291 296 W C 1.045 177.483 176.519 -0.136 0.000 1.214 296 W CA 1.415 58.764 57.345 0.005 0.000 1.228 296 W CB -0.163 29.228 29.460 -0.115 0.000 1.135 296 W HN -0.028 nan 8.180 nan 0.000 0.537 297 F N -0.137 119.972 119.950 0.266 0.000 2.692 297 F HA 0.273 4.799 4.527 -0.001 0.000 0.303 297 F C 2.095 177.918 175.800 0.038 0.000 1.114 297 F CA 0.426 58.481 58.000 0.092 0.000 1.361 297 F CB -1.029 38.220 39.000 0.415 0.000 1.063 297 F HN -0.080 nan 8.300 nan 0.000 0.550 298 A N 0.106 123.016 122.820 0.151 0.000 1.948 298 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 298 A C 2.322 179.919 177.584 0.023 0.000 1.177 298 A CA 2.451 54.545 52.037 0.095 0.000 0.636 298 A CB -1.226 17.798 19.000 0.040 0.000 0.815 298 A HN 0.385 nan 8.150 nan 0.000 0.449 299 T N -3.496 111.018 114.554 -0.067 0.000 3.129 299 T HA 0.115 4.464 4.350 -0.000 0.000 0.251 299 T C 0.598 175.210 174.700 -0.147 0.000 1.117 299 T CA 0.749 62.786 62.100 -0.106 0.000 1.034 299 T CB -0.613 68.164 68.868 -0.152 0.000 0.968 299 T HN 0.209 nan 8.240 nan 0.000 0.526 300 T N 3.637 118.079 114.554 -0.186 0.000 2.779 300 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 300 T C -0.313 174.136 174.700 -0.419 0.000 0.938 300 T CA -0.311 61.546 62.100 -0.406 0.000 1.119 300 T CB 0.755 69.192 68.868 -0.718 0.000 0.891 300 T HN 0.228 nan 8.240 nan 0.000 0.526 301 D N 2.640 122.863 120.400 -0.295 0.000 2.468 301 D HA 0.120 4.759 4.640 -0.000 0.000 0.218 301 D C 0.396 176.625 176.300 -0.118 0.000 1.155 301 D CA -0.744 53.176 54.000 -0.133 0.000 0.924 301 D CB 0.182 40.955 40.800 -0.045 0.000 1.029 301 D HN 0.596 nan 8.370 nan 0.000 0.515 302 W N 2.976 124.299 121.300 0.038 0.000 2.338 302 W HA -0.138 4.522 4.660 -0.001 0.000 0.304 302 W C 2.178 178.745 176.519 0.080 0.000 1.212 302 W CA 0.289 57.658 57.345 0.040 0.000 1.264 302 W CB -0.282 29.175 29.460 -0.004 0.000 1.142 302 W HN 0.417 nan 8.180 nan 0.000 0.512 303 I N 0.005 120.727 120.570 0.254 0.000 2.202 303 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 303 I C 2.595 178.829 176.117 0.195 0.000 1.091 303 I CA 1.375 62.787 61.300 0.187 0.000 1.368 303 I CB -0.993 37.072 38.000 0.108 0.000 1.058 303 I HN -0.025 nan 8.210 nan 0.000 0.410 304 A N 1.097 123.999 122.820 0.137 0.000 1.933 304 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 304 A C 2.270 179.961 177.584 0.178 0.000 1.175 304 A CA 1.267 53.375 52.037 0.120 0.000 0.628 304 A CB -0.551 18.495 19.000 0.076 0.000 0.814 304 A HN 0.297 nan 8.150 nan 0.000 0.444 305 I N -1.521 119.167 120.570 0.197 0.000 2.142 305 I HA -0.243 3.926 4.170 -0.000 0.000 0.240 305 I C 2.434 178.809 176.117 0.430 0.000 1.078 305 I CA 1.813 63.279 61.300 0.275 0.000 1.343 305 I CB -1.524 36.530 38.000 0.091 0.000 1.046 305 I HN 0.598 nan 8.210 nan 0.000 0.405 306 Y N 1.988 122.446 120.300 0.263 0.000 2.207 306 Y HA -0.255 4.295 4.550 -0.001 0.000 0.287 306 Y C 2.527 178.386 175.900 -0.069 0.000 1.156 306 Y CA 1.733 59.920 58.100 0.145 0.000 1.182 306 Y CB -0.170 38.302 38.460 0.020 0.000 0.979 306 Y HN 0.263 nan 8.280 nan 0.000 0.521 307 Q N 0.176 119.954 119.800 -0.038 0.000 2.444 307 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 307 Q C 0.016 175.895 176.000 -0.202 0.000 0.948 307 Q CA 0.256 55.953 55.803 -0.178 0.000 0.946 307 Q CB 0.191 28.924 28.738 -0.007 0.000 1.027 307 Q HN 0.409 nan 8.270 nan 0.000 0.513 308 R N -0.242 120.166 120.500 -0.154 0.000 3.531 308 R HA -0.214 4.126 4.340 -0.000 0.000 0.280 308 R C 0.248 176.508 176.300 -0.067 0.000 1.130 308 R CA 0.650 56.567 56.100 -0.305 0.000 0.757 308 R CB -1.306 28.631 30.300 -0.605 0.000 1.218 308 R HN 0.206 nan 8.270 nan 0.000 0.454 309 K N -0.106 120.339 120.400 0.075 0.000 2.354 309 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 309 K C 0.533 177.207 176.600 0.124 0.000 1.038 309 K CA 0.232 56.563 56.287 0.073 0.000 1.052 309 K CB 0.828 33.351 32.500 0.038 0.000 0.861 309 K HN -0.054 nan 8.250 nan 0.000 0.535 310 V N 3.920 123.973 119.914 0.231 0.000 2.614 310 V HA -0.025 4.095 4.120 -0.000 0.000 0.291 310 V C 0.304 176.475 176.094 0.128 0.000 1.049 310 V CA -0.415 61.984 62.300 0.164 0.000 1.038 310 V CB 0.770 32.721 31.823 0.214 0.000 0.980 310 V HN 0.308 nan 8.190 nan 0.000 0.481 311 E N 4.234 124.406 120.200 -0.048 0.000 2.316 311 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 311 E C 0.016 176.371 176.600 -0.408 0.000 1.029 311 E CA -0.548 55.776 56.400 -0.127 0.000 0.871 311 E CB 1.108 30.734 29.700 -0.123 0.000 1.022 311 E HN 0.736 nan 8.360 nan 0.000 0.418 312 A N 4.904 127.448 122.820 -0.459 0.000 2.445 312 A HA 0.177 4.496 4.320 -0.000 0.000 0.242 312 A C -1.201 175.935 177.584 -0.746 0.000 1.075 312 A CA -1.180 50.308 52.037 -0.915 0.000 0.777 312 A CB -0.052 18.656 19.000 -0.487 0.000 1.013 312 A HN 0.777 nan 8.150 nan 0.000 0.493 313 P HA 0.021 nan 4.420 nan 0.000 0.226 313 P C -0.279 176.756 177.300 -0.442 0.000 1.153 313 P CA 1.078 63.740 63.100 -0.730 0.000 0.777 313 P CB -0.046 30.999 31.700 -1.092 0.000 0.794 314 F N 0.146 119.780 119.950 -0.526 0.000 2.623 314 F HA 0.467 4.993 4.527 -0.001 0.000 0.323 314 F C -1.884 173.817 175.800 -0.165 0.000 1.158 314 F CA -1.535 56.283 58.000 -0.303 0.000 1.030 314 F CB 0.784 39.616 39.000 -0.280 0.000 1.280 314 F HN -0.406 nan 8.300 nan 0.000 0.474 315 I N 8.227 128.373 120.570 -0.707 0.000 2.339 315 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 315 I C -2.072 173.499 176.117 -0.911 0.000 0.994 315 I CA -1.883 59.014 61.300 -0.672 0.000 1.191 315 I CB 1.411 39.238 38.000 -0.289 0.000 1.343 315 I HN 0.392 nan 8.210 nan 0.000 0.458 316 P HA 0.202 nan 4.420 nan 0.000 0.274 316 P C -1.301 175.919 177.300 -0.133 0.000 1.231 316 P CA -0.628 62.207 63.100 -0.441 0.000 0.790 316 P CB 0.632 32.265 31.700 -0.112 0.000 0.951 317 K N 1.802 122.186 120.400 -0.027 0.000 2.118 317 K HA 0.709 5.029 4.320 -0.000 0.000 0.254 317 K C -0.315 176.255 176.600 -0.050 0.000 0.961 317 K CA -0.554 55.591 56.287 -0.236 0.000 0.876 317 K CB 0.962 33.379 32.500 -0.138 0.000 1.077 317 K HN 0.456 nan 8.250 nan 0.000 0.440 332 E N 2.710 122.923 120.200 0.022 0.000 2.283 332 E HA 0.290 4.640 4.350 -0.000 0.000 0.278 332 E C -0.598 176.016 176.600 0.022 0.000 1.027 332 E CA -0.072 56.342 56.400 0.023 0.000 0.843 332 E CB 1.464 31.178 29.700 0.024 0.000 1.062 332 E HN 0.425 nan 8.360 nan 0.000 0.401 333 E N 1.260 121.475 120.200 0.024 0.000 2.244 333 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 333 E C -0.392 176.225 176.600 0.028 0.000 0.914 333 E CA -0.792 55.623 56.400 0.024 0.000 0.794 333 E CB 1.539 31.252 29.700 0.022 0.000 1.210 333 E HN 0.425 nan 8.360 nan 0.000 0.414 334 E N 1.603 121.820 120.200 0.027 0.000 2.436 334 E HA 0.022 4.372 4.350 -0.000 0.000 0.262 334 E C -0.461 176.164 176.600 0.042 0.000 1.063 334 E CA 0.112 56.532 56.400 0.033 0.000 0.944 334 E CB 0.455 30.172 29.700 0.029 0.000 0.950 334 E HN 0.347 nan 8.360 nan 0.000 0.444 335 I N 2.523 123.127 120.570 0.057 0.000 2.281 335 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 335 I C 0.610 176.770 176.117 0.073 0.000 1.085 335 I CA -0.389 60.959 61.300 0.079 0.000 1.257 335 I CB 0.352 38.428 38.000 0.126 0.000 1.430 335 I HN 0.431 nan 8.210 nan 0.000 0.489 336 R N 6.252 126.785 120.500 0.054 0.000 2.248 336 R HA 0.387 4.727 4.340 -0.000 0.000 0.328 336 R C -0.652 175.680 176.300 0.053 0.000 1.067 336 R CA -0.133 55.993 56.100 0.045 0.000 0.924 336 R CB 1.127 31.445 30.300 0.030 0.000 1.013 336 R HN 0.491 nan 8.270 nan 0.000 0.454 340 N N 3.321 122.033 118.700 0.019 0.000 2.342 340 N HA 0.289 5.029 4.740 -0.000 0.000 0.293 340 N C -0.999 174.525 175.510 0.023 0.000 1.026 340 N CA -0.338 52.724 53.050 0.019 0.000 0.857 340 N CB 2.470 40.967 38.487 0.017 0.000 1.256 340 N HN 0.307 nan 8.380 nan 0.000 0.484 341 E N 2.070 122.286 120.200 0.026 0.000 2.351 341 E HA -0.007 4.343 4.350 -0.000 0.000 0.266 341 E C -0.635 175.984 176.600 0.032 0.000 1.031 341 E CA -0.088 56.331 56.400 0.032 0.000 0.911 341 E CB 0.405 30.128 29.700 0.038 0.000 0.986 341 E HN 0.144 nan 8.360 nan 0.000 0.446 342 K N 3.499 123.917 120.400 0.029 0.000 2.159 342 K HA 0.225 4.545 4.320 -0.000 0.000 0.266 342 K C -0.088 176.556 176.600 0.074 0.000 0.975 342 K CA -0.631 55.678 56.287 0.036 0.000 0.865 342 K CB 1.342 33.852 32.500 0.017 0.000 1.087 342 K HN 0.758 nan 8.250 nan 0.000 0.446 343 C N 2.001 121.355 119.300 0.090 0.000 4.268 343 C HA -0.133 4.327 4.460 -0.000 0.000 0.299 343 C C 1.925 177.030 174.990 0.191 0.000 1.429 343 C CA 0.644 59.750 59.018 0.147 0.000 2.018 343 C CB -2.427 25.481 27.740 0.280 0.000 1.277 343 C HN 1.084 nan 8.230 nan 0.000 0.767 344 G N 0.491 109.358 108.800 0.112 0.000 2.421 344 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.216 344 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.216 344 G C 1.408 176.361 174.900 0.088 0.000 1.171 344 G CA 1.371 46.536 45.100 0.109 0.000 0.775 344 G HN 0.630 nan 8.290 nan 0.000 0.543 345 K N 0.481 120.901 120.400 0.033 0.000 2.103 345 K HA 0.085 4.404 4.320 -0.000 0.000 0.204 345 K C 2.390 178.951 176.600 -0.065 0.000 1.052 345 K CA 1.015 57.298 56.287 -0.005 0.000 0.945 345 K CB -0.129 32.361 32.500 -0.017 0.000 0.722 345 K HN 0.243 nan 8.250 nan 0.000 0.443 346 E N -0.435 119.677 120.200 -0.146 0.000 2.160 346 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 346 E C 0.467 176.734 176.600 -0.556 0.000 0.991 346 E CA 1.109 57.267 56.400 -0.403 0.000 0.810 346 E CB -0.038 29.293 29.700 -0.615 0.000 0.742 346 E HN 0.246 nan 8.360 nan 0.000 0.466 347 F N -0.746 119.198 119.950 -0.011 0.000 2.708 347 F HA 0.282 4.809 4.527 -0.000 0.000 0.300 347 F C 1.827 177.667 175.800 0.067 0.000 1.118 347 F CA -0.262 57.748 58.000 0.016 0.000 1.307 347 F CB 0.162 39.132 39.000 -0.052 0.000 0.986 347 F HN -0.121 nan 8.300 nan 0.000 0.522 348 S N 0.659 116.440 115.700 0.135 0.000 2.380 348 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 348 S C 2.009 176.680 174.600 0.119 0.000 1.043 348 S CA 2.165 60.429 58.200 0.106 0.000 1.038 348 S CB -0.101 63.123 63.200 0.041 0.000 0.872 348 S HN 0.559 nan 8.310 nan 0.000 0.456 349 E N -0.894 119.370 120.200 0.107 0.000 2.274 349 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 349 E C 0.564 177.231 176.600 0.112 0.000 0.996 349 E CA -0.030 56.411 56.400 0.070 0.000 0.840 349 E CB -0.019 29.693 29.700 0.020 0.000 0.772 349 E HN 0.572 nan 8.360 nan 0.000 0.491 350 F N 0.000 120.000 119.950 0.084 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.066 39.000 0.109 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574