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 2wkx_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKGIVEKEGY QLDTRRQAQA AYPRIKVLVI HYTADDFDSS LATLTDKQVS DATA SEQUENCE SHYLVPAVPP RYNGKPRIWQ LVPEQELAWH AGISAWRGAT RLNDTSIGIE DATA SEQUENCE LENRGWQKSA GVKYFAPFEP AQIQALIPLA KDIIARYHIK PENVVAHADI DATA SEQUENCE APQRKDDPGP LFPWQQLAQQ GIGAWPDAQR VNFYLAGRAP HTPVDTASLL DATA SEQUENCE ELLARYGYDV KPDMTPREQR RVIMAFQMHF RPTLYNGEAD AETQAIAEAL DATA SEQUENCE LEKYGQD 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.598 176.600 -0.003 0.000 1.382 5 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 5 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 6 K N 0.695 121.094 120.400 -0.001 0.000 2.412 6 K HA 0.203 4.523 4.320 0.000 0.000 0.281 6 K C 0.644 177.245 176.600 0.001 0.000 1.027 6 K CA 1.460 57.747 56.287 -0.001 0.000 0.989 6 K CB 0.124 32.624 32.500 -0.000 0.000 0.935 6 K HN 0.756 nan 8.250 nan 0.000 0.475 7 G N 3.717 112.518 108.800 0.002 0.000 2.159 7 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 7 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 7 G C -0.112 174.792 174.900 0.007 0.000 0.977 7 G CA 0.021 45.123 45.100 0.005 0.000 0.652 7 G HN 0.501 nan 8.290 nan 0.000 0.531 8 I N 1.109 121.680 120.570 0.003 0.000 2.389 8 I HA 0.519 4.689 4.170 0.000 0.000 0.288 8 I C 0.191 176.303 176.117 -0.008 0.000 0.999 8 I CA -1.378 59.923 61.300 0.001 0.000 1.129 8 I CB 1.544 39.543 38.000 -0.001 0.000 1.288 8 I HN -0.120 nan 8.210 nan 0.000 0.444 9 V N 5.989 125.897 119.914 -0.010 0.000 2.384 9 V HA 0.316 4.437 4.120 0.000 0.000 0.287 9 V C 0.263 176.317 176.094 -0.066 0.000 1.020 9 V CA -0.830 61.453 62.300 -0.028 0.000 0.850 9 V CB 1.719 33.534 31.823 -0.014 0.000 0.987 9 V HN 0.558 nan 8.190 nan 0.000 0.436 10 E N 4.808 124.959 120.200 -0.081 0.000 2.259 10 E HA 0.425 4.776 4.350 0.000 0.000 0.281 10 E C -0.401 176.081 176.600 -0.198 0.000 1.037 10 E CA -0.336 55.991 56.400 -0.123 0.000 0.854 10 E CB 1.451 31.100 29.700 -0.085 0.000 1.051 10 E HN 0.434 nan 8.360 nan 0.000 0.409 11 K N 1.260 121.448 120.400 -0.352 0.000 2.349 11 K HA 0.301 4.622 4.320 0.000 0.000 0.243 11 K C -0.408 175.954 176.600 -0.398 0.000 1.058 11 K CA -0.906 55.082 56.287 -0.498 0.000 0.871 11 K CB 1.364 33.194 32.500 -1.117 0.000 1.337 11 K HN 0.410 nan 8.250 nan 0.000 0.469 12 E N -0.002 120.020 120.200 -0.296 0.000 2.105 12 E HA 0.312 4.662 4.350 0.000 0.000 0.285 12 E C 0.405 176.987 176.600 -0.030 0.000 1.055 12 E CA 0.423 56.752 56.400 -0.118 0.000 0.843 12 E CB -0.164 29.514 29.700 -0.036 0.000 1.067 12 E HN 0.724 nan 8.360 nan 0.000 0.398 13 G N 3.662 112.463 108.800 0.002 0.000 2.175 13 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 13 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 13 G C -0.497 174.544 174.900 0.235 0.000 0.982 13 G CA 0.537 45.711 45.100 0.123 0.000 0.641 13 G HN 0.742 nan 8.290 nan 0.000 0.527 14 Y N -1.924 118.377 120.300 0.003 0.000 2.741 14 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 14 Y C -0.715 175.187 175.900 0.003 0.000 1.226 14 Y CA -0.872 57.230 58.100 0.003 0.000 1.072 14 Y CB 0.425 38.887 38.460 0.004 0.000 1.331 14 Y HN 0.531 nan 8.280 nan 0.000 0.453 15 Q N 1.907 121.748 119.800 0.069 0.000 2.433 15 Q HA 0.800 5.140 4.340 0.000 0.000 0.279 15 Q C -1.975 174.104 176.000 0.131 0.000 1.105 15 Q CA -1.158 54.638 55.803 -0.013 0.000 0.815 15 Q CB 3.209 31.936 28.738 -0.018 0.000 1.403 15 Q HN 0.788 nan 8.270 nan 0.000 0.435 16 L N 1.593 122.863 121.223 0.079 0.000 2.322 16 L HA 0.428 4.768 4.340 0.000 0.000 0.281 16 L C -0.750 176.153 176.870 0.056 0.000 1.014 16 L CA -0.910 53.995 54.840 0.109 0.000 0.815 16 L CB 1.725 43.858 42.059 0.124 0.000 1.247 16 L HN 0.723 nan 8.230 nan 0.000 0.421 17 D N 1.681 122.112 120.400 0.053 0.000 2.373 17 D HA 0.143 4.783 4.640 0.000 0.000 0.227 17 D C 0.709 177.026 176.300 0.029 0.000 1.091 17 D CA -0.222 53.797 54.000 0.033 0.000 0.840 17 D CB 1.564 42.382 40.800 0.029 0.000 1.060 17 D HN 0.618 nan 8.370 nan 0.000 0.502 18 T N 0.780 115.347 114.554 0.022 0.000 3.145 18 T HA 0.195 4.545 4.350 0.000 0.000 0.255 18 T C 1.437 176.144 174.700 0.012 0.000 1.039 18 T CA -0.263 61.848 62.100 0.019 0.000 0.928 18 T CB 0.105 68.983 68.868 0.018 0.000 1.029 18 T HN 0.235 nan 8.240 nan 0.000 0.554 19 R N 0.777 121.283 120.500 0.011 0.000 2.148 19 R HA 0.155 4.495 4.340 0.000 0.000 0.223 19 R C 0.478 176.781 176.300 0.005 0.000 1.088 19 R CA 0.571 56.675 56.100 0.007 0.000 0.985 19 R CB 0.093 30.397 30.300 0.007 0.000 0.880 19 R HN 0.133 nan 8.270 nan 0.000 0.451 20 R N 1.809 122.312 120.500 0.006 0.000 2.215 20 R HA 0.205 4.545 4.340 0.000 0.000 0.336 20 R C -0.723 175.577 176.300 0.001 0.000 0.996 20 R CA -0.128 55.974 56.100 0.003 0.000 0.847 20 R CB 1.367 31.670 30.300 0.005 0.000 1.127 20 R HN 0.215 nan 8.270 nan 0.000 0.465 21 Q N 1.208 121.006 119.800 -0.004 0.000 2.271 21 Q HA 0.513 4.854 4.340 0.000 0.000 0.258 21 Q C -0.295 175.695 176.000 -0.017 0.000 0.936 21 Q CA -0.640 55.157 55.803 -0.010 0.000 0.909 21 Q CB 2.144 30.873 28.738 -0.015 0.000 1.253 21 Q HN 0.599 nan 8.270 nan 0.000 0.440 22 A N 2.330 125.137 122.820 -0.021 0.000 2.445 22 A HA 0.010 4.330 4.320 0.000 0.000 0.242 22 A C 0.672 178.224 177.584 -0.053 0.000 1.075 22 A CA -0.043 51.978 52.037 -0.026 0.000 0.777 22 A CB 0.450 19.438 19.000 -0.020 0.000 1.013 22 A HN 0.931 nan 8.150 nan 0.000 0.493 23 Q N 1.306 121.079 119.800 -0.045 0.000 2.123 23 Q HA -0.011 4.329 4.340 0.000 0.000 0.199 23 Q C 1.013 176.926 176.000 -0.144 0.000 0.966 23 Q CA 1.195 56.956 55.803 -0.071 0.000 0.845 23 Q CB -0.115 28.608 28.738 -0.024 0.000 0.907 23 Q HN 0.844 nan 8.270 nan 0.000 0.439 24 A N 1.091 123.864 122.820 -0.079 0.000 2.915 24 A HA 0.544 4.864 4.320 0.000 0.000 0.292 24 A C -0.479 176.993 177.584 -0.186 0.000 1.632 24 A CA 0.005 52.010 52.037 -0.053 0.000 1.337 24 A CB -0.323 18.760 19.000 0.138 0.000 1.111 24 A HN 0.215 nan 8.150 nan 0.000 0.569 25 A N 2.249 124.713 122.820 -0.594 0.000 2.402 25 A HA 0.741 5.061 4.320 0.000 0.000 0.291 25 A C -1.233 175.949 177.584 -0.669 0.000 1.051 25 A CA -0.355 51.454 52.037 -0.381 0.000 0.716 25 A CB 0.840 19.716 19.000 -0.206 0.000 1.223 25 A HN 0.626 nan 8.150 nan 0.000 0.425 26 Y N 1.028 121.370 120.300 0.070 0.000 2.581 26 Y HA 0.603 5.153 4.550 0.000 0.000 0.345 26 Y C -2.100 173.866 175.900 0.109 0.000 1.036 26 Y CA -2.051 56.106 58.100 0.095 0.000 1.042 26 Y CB 1.175 39.682 38.460 0.079 0.000 1.289 26 Y HN 0.566 nan 8.280 nan 0.000 0.471 27 P HA 0.229 nan 4.420 nan 0.000 0.266 27 P C 0.134 177.528 177.300 0.157 0.000 1.195 27 P CA -0.254 62.991 63.100 0.242 0.000 0.768 27 P CB 0.883 32.776 31.700 0.322 0.000 0.838 28 R N 1.200 121.750 120.500 0.084 0.000 2.193 28 R HA 0.113 4.453 4.340 0.000 0.000 0.213 28 R C 0.463 176.751 176.300 -0.020 0.000 1.055 28 R CA 0.429 56.553 56.100 0.039 0.000 0.995 28 R CB -0.182 30.134 30.300 0.027 0.000 0.893 28 R HN 0.471 nan 8.270 nan 0.000 0.459 29 I N 1.608 122.106 120.570 -0.119 0.000 2.337 29 I HA 0.036 4.207 4.170 0.000 0.000 0.291 29 I C 0.781 176.848 176.117 -0.083 0.000 1.046 29 I CA 0.346 61.506 61.300 -0.234 0.000 1.324 29 I CB 1.249 38.818 38.000 -0.718 0.000 1.409 29 I HN -0.003 nan 8.210 nan 0.000 0.494 30 K N 4.291 124.683 120.400 -0.013 0.000 2.450 30 K HA 0.338 4.658 4.320 0.000 0.000 0.206 30 K C -0.508 176.135 176.600 0.072 0.000 1.148 30 K CA 0.097 56.417 56.287 0.055 0.000 1.014 30 K CB 1.293 33.831 32.500 0.064 0.000 0.966 30 K HN 0.322 nan 8.250 nan 0.000 0.566 31 V N 1.928 121.870 119.914 0.047 0.000 2.841 31 V HA 0.351 4.472 4.120 0.000 0.000 0.310 31 V C -1.585 174.527 176.094 0.030 0.000 1.090 31 V CA -1.045 61.284 62.300 0.050 0.000 0.930 31 V CB 2.313 34.167 31.823 0.052 0.000 1.014 31 V HN 0.001 nan 8.190 nan 0.000 0.425 32 L N 5.334 126.573 121.223 0.026 0.000 2.325 32 L HA 0.747 5.087 4.340 0.000 0.000 0.281 32 L C -0.682 176.185 176.870 -0.006 0.000 1.004 32 L CA -0.079 54.777 54.840 0.027 0.000 0.823 32 L CB 1.711 43.802 42.059 0.053 0.000 1.236 32 L HN 0.458 nan 8.230 nan 0.000 0.415 33 V N 6.108 126.015 119.914 -0.011 0.000 2.435 33 V HA 0.509 4.629 4.120 0.000 0.000 0.290 33 V C 0.003 175.980 176.094 -0.194 0.000 1.030 33 V CA -0.663 61.569 62.300 -0.113 0.000 0.881 33 V CB 1.582 33.376 31.823 -0.048 0.000 0.983 33 V HN 0.491 nan 8.190 nan 0.000 0.445 34 I N 4.671 125.065 120.570 -0.294 0.000 2.359 34 I HA 0.530 4.700 4.170 0.000 0.000 0.294 34 I C 0.054 175.868 176.117 -0.505 0.000 0.987 34 I CA -0.226 60.856 61.300 -0.364 0.000 1.225 34 I CB 1.036 38.687 38.000 -0.582 0.000 1.366 34 I HN 0.625 nan 8.210 nan 0.000 0.466 35 H N 5.241 124.210 119.070 -0.169 0.000 2.797 35 H HA 0.470 5.027 4.556 0.000 0.000 0.372 35 H C -1.045 174.270 175.328 -0.022 0.000 1.168 35 H CA -0.449 55.531 56.048 -0.113 0.000 1.163 35 H CB 2.524 32.272 29.762 -0.024 0.000 1.778 35 H HN 0.467 nan 8.280 nan 0.000 0.551 36 Y N -1.417 119.025 120.300 0.237 0.000 2.528 36 Y HA 0.311 4.861 4.550 0.000 0.000 0.335 36 Y C 1.264 177.250 175.900 0.142 0.000 1.093 36 Y CA -1.184 57.042 58.100 0.210 0.000 1.134 36 Y CB 0.368 38.968 38.460 0.232 0.000 1.253 36 Y HN 0.601 nan 8.280 nan 0.000 0.478 37 T N -2.023 112.737 114.554 0.343 0.000 3.054 37 T HA 0.284 4.634 4.350 0.000 0.000 0.259 37 T C 1.278 176.060 174.700 0.137 0.000 1.092 37 T CA 0.386 62.589 62.100 0.173 0.000 1.121 37 T CB -0.752 68.154 68.868 0.064 0.000 0.912 37 T HN 1.739 nan 8.240 nan 0.000 0.489 38 A N 0.825 123.715 122.820 0.117 0.000 2.783 38 A HA -0.101 4.219 4.320 0.000 0.000 0.292 38 A C 0.131 177.660 177.584 -0.092 0.000 1.495 38 A CA 1.158 53.144 52.037 -0.084 0.000 0.787 38 A CB -2.171 16.782 19.000 -0.078 0.000 1.017 38 A HN 0.717 nan 8.150 nan 0.000 0.516 39 D N -1.524 118.838 120.400 -0.063 0.000 2.683 39 D HA 0.451 5.091 4.640 0.000 0.000 0.246 39 D C -0.550 175.721 176.300 -0.048 0.000 1.238 39 D CA 0.267 54.228 54.000 -0.065 0.000 0.759 39 D CB 0.942 41.704 40.800 -0.063 0.000 1.349 39 D HN 0.372 nan 8.370 nan 0.000 0.426 40 D N -0.348 120.026 120.400 -0.044 0.000 2.384 40 D HA 0.091 4.731 4.640 0.000 0.000 0.244 40 D C 1.311 177.610 176.300 -0.002 0.000 1.251 40 D CA -0.431 53.564 54.000 -0.008 0.000 0.961 40 D CB 0.489 41.286 40.800 -0.006 0.000 1.116 40 D HN 0.256 nan 8.370 nan 0.000 0.484 41 F N 0.197 120.088 119.950 -0.098 0.000 2.075 41 F HA -0.165 4.363 4.527 0.000 0.000 0.297 41 F C 1.773 177.476 175.800 -0.162 0.000 1.113 41 F CA 1.707 59.620 58.000 -0.144 0.000 1.218 41 F CB -0.174 38.713 39.000 -0.189 0.000 0.984 41 F HN 0.252 nan 8.300 nan 0.000 0.472 42 D N -0.251 120.132 120.400 -0.029 0.000 2.117 42 D HA -0.147 4.493 4.640 0.000 0.000 0.197 42 D C 2.461 178.647 176.300 -0.190 0.000 0.987 42 D CA 1.647 55.574 54.000 -0.122 0.000 0.829 42 D CB -0.470 40.331 40.800 0.002 0.000 0.961 42 D HN 0.271 nan 8.370 nan 0.000 0.460 43 S N 0.306 115.924 115.700 -0.136 0.000 2.368 43 S HA -0.095 4.375 4.470 0.000 0.000 0.224 43 S C 2.227 176.730 174.600 -0.162 0.000 1.029 43 S CA 0.847 58.975 58.200 -0.120 0.000 0.988 43 S CB -0.142 63.009 63.200 -0.082 0.000 0.838 43 S HN 0.156 nan 8.310 nan 0.000 0.462 44 S N 1.766 117.339 115.700 -0.211 0.000 2.370 44 S HA -0.069 4.401 4.470 0.000 0.000 0.226 44 S C 1.832 176.248 174.600 -0.306 0.000 1.033 44 S CA 1.057 59.118 58.200 -0.232 0.000 1.011 44 S CB -0.491 62.563 63.200 -0.243 0.000 0.852 44 S HN 0.345 nan 8.310 nan 0.000 0.457 45 L N 1.874 122.805 121.223 -0.487 0.000 2.046 45 L HA -0.019 4.321 4.340 0.000 0.000 0.208 45 L C 2.340 179.063 176.870 -0.245 0.000 1.077 45 L CA 1.880 56.443 54.840 -0.461 0.000 0.747 45 L CB -1.056 40.599 42.059 -0.672 0.000 0.896 45 L HN 0.242 nan 8.230 nan 0.000 0.432 46 A N -1.581 121.120 122.820 -0.198 0.000 1.877 46 A HA -0.210 4.110 4.320 0.000 0.000 0.216 46 A C 2.279 179.804 177.584 -0.098 0.000 1.186 46 A CA 2.370 54.335 52.037 -0.120 0.000 0.620 46 A CB -1.268 17.675 19.000 -0.095 0.000 0.822 46 A HN 0.501 nan 8.150 nan 0.000 0.443 47 T N 0.378 114.871 114.554 -0.102 0.000 2.708 47 T HA -0.085 4.266 4.350 0.000 0.000 0.266 47 T C 1.643 176.301 174.700 -0.070 0.000 1.037 47 T CA 1.544 63.600 62.100 -0.073 0.000 1.146 47 T CB -0.356 68.471 68.868 -0.068 0.000 0.865 47 T HN 0.340 nan 8.240 nan 0.000 0.435 48 L N 1.396 122.558 121.223 -0.101 0.000 2.552 48 L HA 0.047 4.387 4.340 0.000 0.000 0.227 48 L C 2.195 179.009 176.870 -0.093 0.000 1.146 48 L CA 0.876 55.659 54.840 -0.096 0.000 0.858 48 L CB -0.402 41.585 42.059 -0.121 0.000 0.969 48 L HN 0.408 nan 8.230 nan 0.000 0.451 49 T N -5.075 109.425 114.554 -0.090 0.000 3.085 49 T HA 0.091 4.441 4.350 0.000 0.000 0.264 49 T C 0.410 175.071 174.700 -0.066 0.000 1.019 49 T CA -0.508 61.544 62.100 -0.081 0.000 0.910 49 T CB -0.243 68.582 68.868 -0.071 0.000 1.059 49 T HN 0.228 nan 8.240 nan 0.000 0.542 50 D N 1.616 121.986 120.400 -0.050 0.000 2.425 50 D HA 0.207 4.847 4.640 0.000 0.000 0.274 50 D C 1.045 177.335 176.300 -0.017 0.000 1.242 50 D CA -0.726 53.257 54.000 -0.029 0.000 1.060 50 D CB 0.749 41.540 40.800 -0.015 0.000 1.112 50 D HN 0.019 nan 8.370 nan 0.000 0.561 51 K N -1.400 119.007 120.400 0.013 0.000 2.418 51 K HA 0.016 4.336 4.320 0.000 0.000 0.195 51 K C 1.699 178.396 176.600 0.163 0.000 1.035 51 K CA 0.647 56.957 56.287 0.039 0.000 1.003 51 K CB 0.173 32.700 32.500 0.045 0.000 0.793 51 K HN 0.404 nan 8.250 nan 0.000 0.494 52 Q N -0.129 119.775 119.800 0.174 0.000 2.378 52 Q HA 0.067 4.407 4.340 0.000 0.000 0.229 52 Q C 0.090 176.294 176.000 0.340 0.000 0.882 52 Q CA 0.077 56.040 55.803 0.267 0.000 0.936 52 Q CB 1.322 30.132 28.738 0.120 0.000 1.092 52 Q HN 0.080 nan 8.270 nan 0.000 0.535 53 V N -2.420 117.629 119.914 0.225 0.000 3.178 53 V HA 0.884 5.005 4.120 0.000 0.000 0.302 53 V C -0.887 175.253 176.094 0.077 0.000 1.262 53 V CA -0.724 61.687 62.300 0.185 0.000 1.030 53 V CB 1.958 33.829 31.823 0.081 0.000 1.074 53 V HN 0.134 nan 8.190 nan 0.000 0.438 54 S N 0.679 116.409 115.700 0.049 0.000 2.636 54 S HA 0.950 5.420 4.470 0.000 0.000 0.268 54 S C -0.642 173.906 174.600 -0.086 0.000 1.159 54 S CA -0.087 58.077 58.200 -0.061 0.000 0.815 54 S CB 1.444 64.563 63.200 -0.135 0.000 1.130 54 S HN 2.601 nan 8.310 nan 0.000 0.471 55 S N -0.838 114.762 115.700 -0.167 0.000 2.618 55 S HA 0.609 5.079 4.470 0.000 0.000 0.277 55 S C -0.103 174.312 174.600 -0.308 0.000 1.138 55 S CA -0.736 57.327 58.200 -0.228 0.000 0.844 55 S CB 0.776 63.878 63.200 -0.162 0.000 1.127 55 S HN 0.828 nan 8.310 nan 0.000 0.474 56 H N -0.356 118.588 119.070 -0.209 0.000 2.363 56 H HA 0.270 4.826 4.556 0.000 0.000 0.301 56 H C -0.512 174.477 175.328 -0.565 0.000 1.074 56 H CA 1.832 57.654 56.048 -0.376 0.000 1.354 56 H CB -0.025 29.507 29.762 -0.384 0.000 1.397 56 H HN 0.543 nan 8.280 nan 0.000 0.516 57 Y N -0.728 119.642 120.300 0.116 0.000 2.545 57 Y HA 0.422 4.972 4.550 0.000 0.000 0.348 57 Y C -1.044 174.927 175.900 0.118 0.000 1.002 57 Y CA -1.391 56.786 58.100 0.129 0.000 1.039 57 Y CB 2.110 40.645 38.460 0.125 0.000 1.271 57 Y HN -0.116 nan 8.280 nan 0.000 0.467 58 L N 2.707 124.146 121.223 0.361 0.000 2.404 58 L HA 0.730 5.071 4.340 0.000 0.000 0.272 58 L C -1.762 175.357 176.870 0.414 0.000 0.980 58 L CA -0.657 54.353 54.840 0.283 0.000 0.836 58 L CB 1.502 43.639 42.059 0.131 0.000 1.238 58 L HN 0.412 nan 8.230 nan 0.000 0.408 59 V N 7.094 127.207 119.914 0.331 0.000 2.347 59 V HA 0.500 4.620 4.120 0.000 0.000 0.280 59 V C -2.016 174.260 176.094 0.303 0.000 1.021 59 V CA -1.640 60.851 62.300 0.319 0.000 0.847 59 V CB 1.091 33.047 31.823 0.223 0.000 0.990 59 V HN 0.672 nan 8.190 nan 0.000 0.444 60 P HA 0.088 nan 4.420 nan 0.000 0.269 60 P C 0.795 178.175 177.300 0.133 0.000 1.217 60 P CA 0.134 63.332 63.100 0.163 0.000 0.783 60 P CB 0.762 32.414 31.700 -0.081 0.000 0.898 61 A N 2.050 124.930 122.820 0.100 0.000 1.908 61 A HA -0.075 4.245 4.320 0.000 0.000 0.218 61 A C 0.776 178.391 177.584 0.051 0.000 1.181 61 A CA 1.792 53.874 52.037 0.075 0.000 0.627 61 A CB -0.701 18.317 19.000 0.031 0.000 0.818 61 A HN 0.423 nan 8.150 nan 0.000 0.445 62 V N 1.211 121.137 119.914 0.019 0.000 2.385 62 V HA 0.274 4.394 4.120 0.000 0.000 0.277 62 V C -2.795 173.296 176.094 -0.004 0.000 1.012 62 V CA -1.550 60.754 62.300 0.006 0.000 0.832 62 V CB 1.284 33.099 31.823 -0.013 0.000 1.028 62 V HN 0.164 nan 8.190 nan 0.000 0.436 63 P HA 0.194 nan 4.420 nan 0.000 0.265 63 P C -2.411 174.893 177.300 0.007 0.000 1.193 63 P CA -0.765 62.368 63.100 0.054 0.000 0.765 63 P CB 0.011 31.768 31.700 0.095 0.000 0.823 64 P HA 0.162 nan 4.420 nan 0.000 0.271 64 P C -0.588 176.587 177.300 -0.208 0.000 1.218 64 P CA 0.002 63.033 63.100 -0.114 0.000 0.780 64 P CB 0.953 32.639 31.700 -0.023 0.000 0.901 65 R N 2.325 122.602 120.500 -0.373 0.000 2.338 65 R HA 0.533 4.873 4.340 0.000 0.000 0.317 65 R C -0.718 175.253 176.300 -0.548 0.000 0.968 65 R CA -0.439 55.479 56.100 -0.305 0.000 0.849 65 R CB 0.929 31.130 30.300 -0.166 0.000 1.128 65 R HN 0.504 nan 8.270 nan 0.000 0.448 66 Y N 0.942 121.228 120.300 -0.022 0.000 2.442 66 Y HA 0.214 4.764 4.550 0.000 0.000 0.344 66 Y C 0.450 176.333 175.900 -0.028 0.000 0.976 66 Y CA -1.220 56.864 58.100 -0.026 0.000 1.040 66 Y CB 1.830 40.267 38.460 -0.038 0.000 1.228 66 Y HN 0.623 nan 8.280 nan 0.000 0.451 67 N N 1.839 120.611 118.700 0.120 0.000 2.747 67 N HA -0.186 4.554 4.740 0.000 0.000 0.249 67 N C 0.873 176.400 175.510 0.028 0.000 1.107 67 N CA 1.508 54.594 53.050 0.059 0.000 0.707 67 N CB -0.965 37.553 38.487 0.052 0.000 1.054 67 N HN 1.285 nan 8.380 nan 0.000 0.555 68 G N -1.036 107.771 108.800 0.011 0.000 2.168 68 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 68 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 68 G C -0.101 174.796 174.900 -0.006 0.000 0.997 68 G CA 1.135 46.231 45.100 -0.007 0.000 0.708 68 G HN 0.587 nan 8.290 nan 0.000 0.520 69 K N 0.434 120.838 120.400 0.006 0.000 2.422 69 K HA 0.509 4.829 4.320 0.000 0.000 0.251 69 K C -2.772 173.837 176.600 0.015 0.000 0.933 69 K CA -2.208 54.084 56.287 0.009 0.000 0.798 69 K CB 3.107 35.618 32.500 0.017 0.000 1.238 69 K HN -0.026 nan 8.250 nan 0.000 0.428 70 P HA 0.054 nan 4.420 nan 0.000 0.271 70 P C -1.016 176.319 177.300 0.059 0.000 1.216 70 P CA -0.208 62.909 63.100 0.028 0.000 0.771 70 P CB 0.738 32.455 31.700 0.027 0.000 0.864 71 R N 3.440 124.001 120.500 0.102 0.000 2.312 71 R HA 0.541 4.881 4.340 0.000 0.000 0.311 71 R C -0.519 175.859 176.300 0.129 0.000 1.004 71 R CA -0.594 55.538 56.100 0.053 0.000 0.902 71 R CB 0.217 30.536 30.300 0.031 0.000 1.073 71 R HN 0.465 nan 8.270 nan 0.000 0.457 72 I N 3.463 124.077 120.570 0.072 0.000 2.569 72 I HA 0.330 4.500 4.170 0.000 0.000 0.296 72 I C -0.262 176.004 176.117 0.248 0.000 1.028 72 I CA -0.802 60.667 61.300 0.282 0.000 1.082 72 I CB 1.812 39.931 38.000 0.197 0.000 1.264 72 I HN 0.463 nan 8.210 nan 0.000 0.429 73 W N 4.999 126.449 121.300 0.250 0.000 2.351 73 W HA 0.347 5.007 4.660 0.000 0.000 0.311 73 W C -0.097 176.548 176.519 0.210 0.000 1.168 73 W CA -0.365 57.114 57.345 0.223 0.000 1.200 73 W CB 1.568 31.181 29.460 0.255 0.000 1.221 73 W HN 0.416 nan 8.180 nan 0.000 0.519 74 Q N 3.289 123.231 119.800 0.236 0.000 2.333 74 Q HA 0.273 4.613 4.340 0.000 0.000 0.265 74 Q C 0.114 176.110 176.000 -0.006 0.000 0.989 74 Q CA -0.213 55.605 55.803 0.026 0.000 0.842 74 Q CB 1.228 29.948 28.738 -0.029 0.000 1.262 74 Q HN 0.627 nan 8.270 nan 0.000 0.451 75 L N 2.735 123.908 121.223 -0.084 0.000 2.575 75 L HA 0.334 4.675 4.340 0.000 0.000 0.228 75 L C -0.238 176.556 176.870 -0.127 0.000 1.075 75 L CA 0.057 54.856 54.840 -0.069 0.000 0.867 75 L CB 1.036 43.050 42.059 -0.075 0.000 1.097 75 L HN 0.324 nan 8.230 nan 0.000 0.485 76 V N -0.014 119.791 119.914 -0.182 0.000 2.686 76 V HA 0.374 4.494 4.120 0.000 0.000 0.306 76 V C -2.463 173.603 176.094 -0.047 0.000 1.065 76 V CA -1.620 60.586 62.300 -0.157 0.000 0.894 76 V CB 2.135 33.761 31.823 -0.328 0.000 1.004 76 V HN -0.120 nan 8.190 nan 0.000 0.424 77 P HA 0.164 nan 4.420 nan 0.000 0.266 77 P C 0.646 178.010 177.300 0.106 0.000 1.195 77 P CA 0.124 63.241 63.100 0.029 0.000 0.768 77 P CB 0.731 32.442 31.700 0.017 0.000 0.838 78 E N 1.698 121.941 120.200 0.073 0.000 2.204 78 E HA -0.244 4.106 4.350 0.000 0.000 0.195 78 E C 1.797 178.399 176.600 0.004 0.000 0.990 78 E CA 0.819 57.216 56.400 -0.005 0.000 0.821 78 E CB -0.034 29.707 29.700 0.069 0.000 0.750 78 E HN 0.628 nan 8.360 nan 0.000 0.477 79 Q N 1.187 121.020 119.800 0.055 0.000 2.226 79 Q HA -0.094 4.247 4.340 0.000 0.000 0.204 79 Q C 0.259 176.288 176.000 0.048 0.000 0.975 79 Q CA 0.954 56.785 55.803 0.046 0.000 0.866 79 Q CB -0.053 28.717 28.738 0.053 0.000 0.915 79 Q HN 0.225 nan 8.270 nan 0.000 0.440 80 E N 1.307 121.551 120.200 0.073 0.000 2.248 80 E HA 0.340 4.690 4.350 0.000 0.000 0.272 80 E C -0.617 176.083 176.600 0.167 0.000 1.008 80 E CA -0.862 55.579 56.400 0.069 0.000 0.856 80 E CB 1.162 30.867 29.700 0.008 0.000 1.120 80 E HN 0.246 nan 8.360 nan 0.000 0.397 81 L N -0.319 120.970 121.223 0.110 0.000 2.417 81 L HA 0.606 4.946 4.340 0.000 0.000 0.268 81 L C -0.180 176.683 176.870 -0.012 0.000 1.158 81 L CA -0.229 54.706 54.840 0.159 0.000 0.819 81 L CB 0.648 42.801 42.059 0.158 0.000 1.112 81 L HN 0.430 nan 8.230 nan 0.000 0.458 82 A N 1.952 124.742 122.820 -0.049 0.000 2.299 82 A HA 0.668 4.988 4.320 0.000 0.000 0.332 82 A C -1.080 176.635 177.584 0.219 0.000 1.131 82 A CA -0.535 51.407 52.037 -0.159 0.000 0.844 82 A CB 0.617 19.311 19.000 -0.508 0.000 1.251 82 A HN 0.780 nan 8.150 nan 0.000 0.486 83 W N 1.894 123.168 121.300 -0.043 0.000 1.978 83 W HA 0.386 5.046 4.660 0.000 0.000 0.373 83 W C 0.684 177.168 176.519 -0.058 0.000 0.813 83 W CA -0.196 57.115 57.345 -0.057 0.000 1.571 83 W CB -0.316 29.111 29.460 -0.056 0.000 1.746 83 W HN 1.063 nan 8.180 nan 0.000 0.302 84 H N -1.258 117.840 119.070 0.046 0.000 2.927 84 H HA 0.454 5.010 4.556 0.000 0.000 0.255 84 H C 1.593 176.829 175.328 -0.154 0.000 0.974 84 H CA 0.773 56.732 56.048 -0.148 0.000 1.199 84 H CB 0.105 29.713 29.762 -0.256 0.000 1.447 84 H HN 0.034 nan 8.280 nan 0.000 0.467 85 A N 1.302 123.774 122.820 -0.580 0.000 2.044 85 A HA 0.522 4.842 4.320 0.000 0.000 0.213 85 A C 1.828 179.421 177.584 0.015 0.000 1.169 85 A CA 0.631 52.455 52.037 -0.355 0.000 0.724 85 A CB -0.846 17.921 19.000 -0.388 0.000 0.840 85 A HN 0.826 nan 8.150 nan 0.000 0.463 86 G N -0.170 108.588 108.800 -0.070 0.000 2.578 86 G HA2 -0.269 3.691 3.960 0.000 0.000 0.275 86 G HA3 -0.269 3.691 3.960 0.000 0.000 0.275 86 G C 0.074 174.956 174.900 -0.030 0.000 1.271 86 G CA 0.036 45.104 45.100 -0.053 0.000 0.941 86 G HN 0.703 nan 8.290 nan 0.000 0.564 87 I N 2.068 122.628 120.570 -0.017 0.000 2.662 87 I HA 0.369 4.539 4.170 0.000 0.000 0.285 87 I C 0.915 177.054 176.117 0.037 0.000 1.161 87 I CA 1.169 62.467 61.300 -0.004 0.000 1.415 87 I CB 0.129 38.125 38.000 -0.007 0.000 1.385 87 I HN 0.903 nan 8.210 nan 0.000 0.552 88 S N 4.561 120.285 115.700 0.040 0.000 2.587 88 S HA 0.914 5.385 4.470 0.000 0.000 0.269 88 S C -1.035 173.613 174.600 0.080 0.000 1.154 88 S CA -0.860 57.385 58.200 0.075 0.000 0.824 88 S CB 2.211 65.457 63.200 0.076 0.000 1.118 88 S HN 0.870 nan 8.310 nan 0.000 0.462 89 A N 0.879 123.773 122.820 0.123 0.000 2.540 89 A HA 0.745 5.065 4.320 0.000 0.000 0.297 89 A C -1.940 175.793 177.584 0.249 0.000 1.056 89 A CA -0.443 51.672 52.037 0.131 0.000 0.700 89 A CB 1.157 20.210 19.000 0.088 0.000 1.280 89 A HN 1.273 nan 8.150 nan 0.000 0.398 90 W N 3.408 124.672 121.300 -0.061 0.000 3.544 90 W HA 0.386 5.046 4.660 0.000 0.000 0.326 90 W C -0.219 176.235 176.519 -0.109 0.000 1.137 90 W CA -0.512 56.767 57.345 -0.108 0.000 1.252 90 W CB 1.070 30.464 29.460 -0.109 0.000 1.302 90 W HN 1.033 nan 8.180 nan 0.000 0.467 91 R N 3.400 123.414 120.500 -0.810 0.000 3.416 91 R HA -0.231 4.110 4.340 0.000 0.000 0.263 91 R C 0.961 177.079 176.300 -0.304 0.000 1.053 91 R CA 1.525 57.225 56.100 -0.667 0.000 0.705 91 R CB -1.665 28.155 30.300 -0.800 0.000 1.124 91 R HN 1.138 nan 8.270 nan 0.000 0.444 92 G N -2.166 106.513 108.800 -0.201 0.000 2.241 92 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 92 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 92 G C 0.277 175.143 174.900 -0.055 0.000 0.998 92 G CA 0.191 45.225 45.100 -0.110 0.000 0.621 92 G HN 0.882 nan 8.290 nan 0.000 0.519 93 A N 0.190 122.990 122.820 -0.033 0.000 2.304 93 A HA 0.869 5.189 4.320 0.000 0.000 0.271 93 A C 0.718 178.323 177.584 0.034 0.000 1.091 93 A CA 1.188 53.232 52.037 0.012 0.000 0.812 93 A CB 0.691 19.715 19.000 0.041 0.000 1.056 93 A HN 1.772 nan 8.150 nan 0.000 0.489 94 T N -1.963 112.610 114.554 0.031 0.000 2.858 94 T HA 0.658 5.008 4.350 0.000 0.000 0.285 94 T C -0.188 174.530 174.700 0.030 0.000 1.052 94 T CA -0.849 61.272 62.100 0.034 0.000 1.009 94 T CB 0.828 69.707 68.868 0.019 0.000 1.241 94 T HN 0.821 nan 8.240 nan 0.000 0.542 95 R N 0.406 120.918 120.500 0.018 0.000 3.205 95 R HA -0.112 4.228 4.340 0.000 0.000 0.249 95 R C 0.768 177.075 176.300 0.012 0.000 0.937 95 R CA -0.005 56.098 56.100 0.005 0.000 0.641 95 R CB -1.618 28.687 30.300 0.008 0.000 1.114 95 R HN 0.500 nan 8.270 nan 0.000 0.451 96 L N 0.335 121.563 121.223 0.009 0.000 2.353 96 L HA -0.163 4.177 4.340 0.000 0.000 0.220 96 L C 1.923 178.792 176.870 -0.002 0.000 1.133 96 L CA 1.572 56.423 54.840 0.018 0.000 0.798 96 L CB -0.699 41.374 42.059 0.024 0.000 0.922 96 L HN 0.394 nan 8.230 nan 0.000 0.445 97 N N 0.607 119.271 118.700 -0.059 0.000 2.132 97 N HA -0.213 4.527 4.740 0.000 0.000 0.191 97 N C 1.359 176.936 175.510 0.112 0.000 1.015 97 N CA 1.481 54.532 53.050 0.001 0.000 0.864 97 N CB -0.184 38.329 38.487 0.044 0.000 1.006 97 N HN 0.361 nan 8.380 nan 0.000 0.430 98 D N -0.791 119.656 120.400 0.078 0.000 2.144 98 D HA -0.070 4.570 4.640 0.000 0.000 0.199 98 D C 1.433 177.773 176.300 0.067 0.000 0.984 98 D CA 1.442 55.490 54.000 0.079 0.000 0.834 98 D CB -0.271 40.564 40.800 0.058 0.000 0.955 98 D HN 0.468 nan 8.370 nan 0.000 0.465 99 T N -2.679 111.912 114.554 0.061 0.000 3.200 99 T HA 0.290 4.640 4.350 0.000 0.000 0.284 99 T C 0.393 175.113 174.700 0.033 0.000 1.009 99 T CA -0.484 61.638 62.100 0.036 0.000 0.907 99 T CB 0.029 68.921 68.868 0.041 0.000 1.120 99 T HN 0.034 nan 8.240 nan 0.000 0.534 100 S N 0.560 116.311 115.700 0.086 0.000 2.634 100 S HA 0.814 5.284 4.470 0.000 0.000 0.296 100 S C -0.753 173.905 174.600 0.097 0.000 1.104 100 S CA -1.029 57.237 58.200 0.110 0.000 0.920 100 S CB 1.424 64.752 63.200 0.214 0.000 1.111 100 S HN 0.319 nan 8.310 nan 0.000 0.493 101 I N 1.105 121.662 120.570 -0.023 0.000 2.412 101 I HA 0.569 4.739 4.170 0.000 0.000 0.296 101 I C 0.517 176.595 176.117 -0.064 0.000 0.987 101 I CA -0.668 60.528 61.300 -0.172 0.000 1.180 101 I CB 1.868 39.731 38.000 -0.228 0.000 1.340 101 I HN 0.922 nan 8.210 nan 0.000 0.455 102 G N 6.932 115.635 108.800 -0.161 0.000 2.417 102 G HA2 0.697 4.657 3.960 0.000 0.000 0.320 102 G HA3 0.697 4.657 3.960 0.000 0.000 0.320 102 G C -0.811 174.083 174.900 -0.011 0.000 1.204 102 G CA -0.386 44.399 45.100 -0.525 0.000 0.923 102 G HN 0.463 nan 8.290 nan 0.000 0.466 103 I N 2.087 122.728 120.570 0.119 0.000 2.362 103 I HA 0.252 4.422 4.170 0.000 0.000 0.289 103 I C -0.311 175.917 176.117 0.186 0.000 0.994 103 I CA -0.658 60.749 61.300 0.178 0.000 1.158 103 I CB 1.864 39.933 38.000 0.116 0.000 1.315 103 I HN 0.266 nan 8.210 nan 0.000 0.451 104 E N 7.323 127.617 120.200 0.157 0.000 2.174 104 E HA 0.434 4.784 4.350 0.000 0.000 0.282 104 E C -0.861 175.846 176.600 0.178 0.000 0.992 104 E CA -0.591 55.897 56.400 0.146 0.000 0.803 104 E CB 2.210 31.943 29.700 0.055 0.000 1.090 104 E HN 0.466 nan 8.360 nan 0.000 0.396 105 L N 2.583 123.934 121.223 0.213 0.000 2.265 105 L HA 0.252 4.592 4.340 0.000 0.000 0.289 105 L C 0.778 177.806 176.870 0.264 0.000 1.033 105 L CA -0.524 54.476 54.840 0.266 0.000 0.814 105 L CB 1.008 43.282 42.059 0.357 0.000 1.203 105 L HN 0.414 nan 8.230 nan 0.000 0.423 106 E N 5.605 125.934 120.200 0.214 0.000 2.406 106 E HA -0.004 4.346 4.350 0.000 0.000 0.258 106 E C -0.838 175.825 176.600 0.105 0.000 1.043 106 E CA 0.336 56.828 56.400 0.153 0.000 0.929 106 E CB 0.434 30.239 29.700 0.176 0.000 0.969 106 E HN 0.624 nan 8.360 nan 0.000 0.462 107 N N 3.991 122.710 118.700 0.032 0.000 2.710 107 N HA -0.015 4.725 4.740 0.000 0.000 0.257 107 N C 0.070 175.442 175.510 -0.230 0.000 1.140 107 N CA -0.466 52.498 53.050 -0.144 0.000 0.953 107 N CB 1.164 39.501 38.487 -0.250 0.000 1.664 107 N HN 0.553 nan 8.380 nan 0.000 0.497 108 R N 2.306 122.630 120.500 -0.293 0.000 2.193 108 R HA 0.026 4.366 4.340 0.000 0.000 0.229 108 R C 1.201 177.182 176.300 -0.532 0.000 1.110 108 R CA 2.049 57.959 56.100 -0.315 0.000 0.988 108 R CB -0.559 29.600 30.300 -0.235 0.000 0.871 108 R HN 0.820 nan 8.270 nan 0.000 0.458 109 G N 0.271 108.587 108.800 -0.808 0.000 2.527 109 G HA2 -0.325 3.635 3.960 0.000 0.000 0.268 109 G HA3 -0.325 3.635 3.960 0.000 0.000 0.268 109 G C -0.395 174.181 174.900 -0.539 0.000 1.175 109 G CA 0.113 44.474 45.100 -1.232 0.000 0.962 109 G HN 0.464 nan 8.290 nan 0.000 0.560 110 W N 0.983 121.911 121.300 -0.620 0.000 2.449 110 W HA 0.793 5.453 4.660 0.000 0.000 0.331 110 W C -0.200 176.106 176.519 -0.355 0.000 1.119 110 W CA -0.440 56.458 57.345 -0.744 0.000 1.240 110 W CB 1.186 29.956 29.460 -1.149 0.000 1.251 110 W HN 0.901 nan 8.180 nan 0.000 0.576 111 Q N 2.386 122.277 119.800 0.152 0.000 2.289 111 Q HA 0.269 4.609 4.340 0.000 0.000 0.270 111 Q C -1.162 174.996 176.000 0.262 0.000 1.038 111 Q CA -0.668 55.246 55.803 0.184 0.000 0.812 111 Q CB 2.427 31.179 28.738 0.023 0.000 1.300 111 Q HN 0.507 nan 8.270 nan 0.000 0.427 112 K N 1.712 122.280 120.400 0.280 0.000 2.298 112 K HA 0.307 4.627 4.320 0.000 0.000 0.280 112 K C -0.676 176.029 176.600 0.175 0.000 1.032 112 K CA -0.149 56.253 56.287 0.192 0.000 0.958 112 K CB 1.404 33.987 32.500 0.138 0.000 0.978 112 K HN 0.443 nan 8.250 nan 0.000 0.472 113 S N 1.613 117.454 115.700 0.234 0.000 2.789 113 S HA 0.438 4.909 4.470 0.000 0.000 0.286 113 S C -0.333 174.384 174.600 0.196 0.000 1.153 113 S CA 0.124 58.435 58.200 0.184 0.000 1.084 113 S CB 0.820 64.091 63.200 0.119 0.000 1.036 113 S HN 0.775 nan 8.310 nan 0.000 0.484 114 A N 3.000 125.885 122.820 0.108 0.000 2.745 114 A HA 0.041 4.361 4.320 0.000 0.000 0.296 114 A C 1.794 179.423 177.584 0.075 0.000 1.500 114 A CA 1.380 53.467 52.037 0.083 0.000 0.766 114 A CB -2.188 16.862 19.000 0.083 0.000 1.030 114 A HN 2.685 nan 8.150 nan 0.000 0.489 115 G N -3.528 105.311 108.800 0.065 0.000 2.304 115 G HA2 -0.111 3.849 3.960 0.000 0.000 0.252 115 G HA3 -0.111 3.849 3.960 0.000 0.000 0.252 115 G C 0.548 175.442 174.900 -0.010 0.000 1.014 115 G CA 0.461 45.576 45.100 0.025 0.000 0.619 115 G HN 1.946 nan 8.290 nan 0.000 0.525 116 V N 1.494 121.417 119.914 0.015 0.000 2.508 116 V HA 0.344 4.465 4.120 0.000 0.000 0.281 116 V C 0.998 177.005 176.094 -0.145 0.000 1.041 116 V CA -0.147 62.076 62.300 -0.128 0.000 1.016 116 V CB 1.494 33.157 31.823 -0.268 0.000 0.984 116 V HN 0.367 nan 8.190 nan 0.000 0.478 117 K N 4.183 124.447 120.400 -0.226 0.000 2.336 117 K HA 0.215 4.535 4.320 0.000 0.000 0.290 117 K C -1.283 175.201 176.600 -0.193 0.000 1.067 117 K CA -0.031 56.121 56.287 -0.224 0.000 0.962 117 K CB 0.030 32.287 32.500 -0.404 0.000 1.008 117 K HN 0.620 nan 8.250 nan 0.000 0.467 118 Y N 3.530 123.823 120.300 -0.012 0.000 2.352 118 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 118 Y C -0.140 175.746 175.900 -0.023 0.000 0.992 118 Y CA -0.639 57.505 58.100 0.074 0.000 1.100 118 Y CB 0.921 39.423 38.460 0.070 0.000 1.192 118 Y HN 0.389 nan 8.280 nan 0.000 0.458 119 F N 1.548 121.673 119.950 0.292 0.000 2.378 119 F HA 0.629 5.156 4.527 0.000 0.000 0.325 119 F C 0.430 176.281 175.800 0.085 0.000 1.097 119 F CA -0.850 57.260 58.000 0.183 0.000 1.079 119 F CB 0.946 40.060 39.000 0.191 0.000 1.240 119 F HN 0.478 nan 8.300 nan 0.000 0.519 120 A N 3.113 126.003 122.820 0.118 0.000 2.260 120 A HA 0.598 4.918 4.320 0.000 0.000 0.308 120 A C -2.541 174.963 177.584 -0.134 0.000 1.254 120 A CA -1.743 50.260 52.037 -0.057 0.000 0.874 120 A CB -0.168 18.714 19.000 -0.197 0.000 1.153 120 A HN 0.385 nan 8.150 nan 0.000 0.527 121 P HA 0.182 nan 4.420 nan 0.000 0.269 121 P C -0.792 176.412 177.300 -0.159 0.000 1.215 121 P CA 0.224 63.317 63.100 -0.011 0.000 0.780 121 P CB 0.197 31.919 31.700 0.037 0.000 0.898 122 F N 0.695 120.667 119.950 0.038 0.000 2.420 122 F HA 0.168 4.695 4.527 0.000 0.000 0.352 122 F C 1.482 177.277 175.800 -0.008 0.000 1.108 122 F CA -0.092 57.925 58.000 0.028 0.000 1.162 122 F CB 0.357 39.372 39.000 0.024 0.000 1.118 122 F HN 0.187 nan 8.300 nan 0.000 0.510 123 E N 5.061 125.333 120.200 0.119 0.000 2.384 123 E HA 0.026 4.376 4.350 0.000 0.000 0.266 123 E C -1.585 175.052 176.600 0.061 0.000 1.012 123 E CA -1.306 55.132 56.400 0.063 0.000 0.901 123 E CB 0.866 30.585 29.700 0.032 0.000 0.967 123 E HN 0.362 nan 8.360 nan 0.000 0.435 124 P HA -0.223 nan 4.420 nan 0.000 0.216 124 P C 0.999 178.299 177.300 -0.001 0.000 1.150 124 P CA 1.586 64.684 63.100 -0.004 0.000 0.843 124 P CB 0.191 31.882 31.700 -0.014 0.000 0.787 125 A N -0.281 122.544 122.820 0.008 0.000 1.908 125 A HA -0.305 4.015 4.320 0.000 0.000 0.218 125 A C 2.402 180.002 177.584 0.027 0.000 1.181 125 A CA 2.010 54.052 52.037 0.009 0.000 0.627 125 A CB -1.447 17.557 19.000 0.006 0.000 0.818 125 A HN 0.229 nan 8.150 nan 0.000 0.445 126 Q N -0.719 119.115 119.800 0.055 0.000 2.079 126 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 126 Q C 1.895 177.932 176.000 0.062 0.000 0.974 126 Q CA 1.546 57.403 55.803 0.090 0.000 0.840 126 Q CB -0.155 28.680 28.738 0.162 0.000 0.898 126 Q HN 0.576 nan 8.270 nan 0.000 0.430 127 I N 0.911 121.494 120.570 0.022 0.000 2.252 127 I HA -0.253 3.917 4.170 0.000 0.000 0.245 127 I C 2.260 178.343 176.117 -0.057 0.000 1.102 127 I CA 1.444 62.707 61.300 -0.062 0.000 1.385 127 I CB -1.276 36.633 38.000 -0.152 0.000 1.064 127 I HN 0.377 nan 8.210 nan 0.000 0.414 128 Q N 0.512 120.290 119.800 -0.037 0.000 2.124 128 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 128 Q C 2.418 178.406 176.000 -0.020 0.000 0.977 128 Q CA 1.926 57.709 55.803 -0.033 0.000 0.850 128 Q CB -0.180 28.543 28.738 -0.025 0.000 0.901 128 Q HN 0.560 nan 8.270 nan 0.000 0.429 129 A N 0.607 123.426 122.820 -0.001 0.000 1.897 129 A HA -0.148 4.172 4.320 0.000 0.000 0.215 129 A C 2.007 179.589 177.584 -0.004 0.000 1.181 129 A CA 0.974 53.016 52.037 0.008 0.000 0.620 129 A CB -0.567 18.457 19.000 0.039 0.000 0.821 129 A HN 0.357 nan 8.150 nan 0.000 0.443 130 L N 0.190 121.413 121.223 -0.000 0.000 2.042 130 L HA -0.146 4.194 4.340 0.000 0.000 0.210 130 L C 2.182 179.029 176.870 -0.038 0.000 1.076 130 L CA 1.721 56.553 54.840 -0.014 0.000 0.749 130 L CB -0.530 41.531 42.059 0.005 0.000 0.893 130 L HN 0.442 nan 8.230 nan 0.000 0.432 131 I N 0.507 121.052 120.570 -0.042 0.000 2.087 131 I HA -0.272 3.899 4.170 0.000 0.000 0.240 131 I C -0.274 175.822 176.117 -0.036 0.000 1.054 131 I CA 2.077 63.352 61.300 -0.042 0.000 1.311 131 I CB -1.737 36.233 38.000 -0.049 0.000 1.024 131 I HN 0.301 nan 8.210 nan 0.000 0.402 132 P HA -0.180 nan 4.420 nan 0.000 0.218 132 P C 1.874 179.140 177.300 -0.058 0.000 1.149 132 P CA 1.349 64.427 63.100 -0.038 0.000 0.817 132 P CB -0.093 31.587 31.700 -0.033 0.000 0.785 133 L N 0.422 121.595 121.223 -0.083 0.000 2.017 133 L HA -0.056 4.284 4.340 0.000 0.000 0.208 133 L C 2.524 179.314 176.870 -0.133 0.000 1.073 133 L CA 2.221 56.971 54.840 -0.150 0.000 0.745 133 L CB -1.650 40.270 42.059 -0.231 0.000 0.894 133 L HN -0.083 nan 8.230 nan 0.000 0.432 134 A N -0.399 122.369 122.820 -0.087 0.000 1.883 134 A HA -0.256 4.065 4.320 0.000 0.000 0.217 134 A C 2.324 179.902 177.584 -0.010 0.000 1.186 134 A CA 2.150 54.164 52.037 -0.038 0.000 0.624 134 A CB -0.600 18.397 19.000 -0.006 0.000 0.822 134 A HN 0.547 nan 8.150 nan 0.000 0.444 135 K N -0.501 119.892 120.400 -0.012 0.000 2.063 135 K HA -0.170 4.150 4.320 0.000 0.000 0.208 135 K C 1.590 178.181 176.600 -0.016 0.000 1.048 135 K CA 1.530 57.817 56.287 0.001 0.000 0.928 135 K CB -0.285 32.214 32.500 -0.001 0.000 0.713 135 K HN 0.410 nan 8.250 nan 0.000 0.442 136 D N 0.910 121.287 120.400 -0.039 0.000 2.097 136 D HA -0.120 4.520 4.640 0.000 0.000 0.195 136 D C 1.906 178.167 176.300 -0.065 0.000 0.989 136 D CA 1.031 54.996 54.000 -0.057 0.000 0.827 136 D CB -0.206 40.555 40.800 -0.065 0.000 0.966 136 D HN 0.153 nan 8.370 nan 0.000 0.456 137 I N 0.602 121.155 120.570 -0.029 0.000 2.142 137 I HA -0.240 3.930 4.170 0.000 0.000 0.240 137 I C 2.394 178.557 176.117 0.075 0.000 1.078 137 I CA 0.774 62.107 61.300 0.054 0.000 1.343 137 I CB -0.202 37.851 38.000 0.088 0.000 1.046 137 I HN -0.045 nan 8.210 nan 0.000 0.405 138 I N 0.841 121.446 120.570 0.059 0.000 2.151 138 I HA -0.345 3.825 4.170 0.000 0.000 0.243 138 I C 2.794 178.920 176.117 0.016 0.000 1.080 138 I CA 1.613 62.958 61.300 0.074 0.000 1.339 138 I CB -0.538 37.512 38.000 0.083 0.000 1.039 138 I HN 0.219 nan 8.210 nan 0.000 0.409 139 A N 0.523 123.324 122.820 -0.032 0.000 1.902 139 A HA -0.252 4.068 4.320 0.000 0.000 0.217 139 A C 2.440 179.852 177.584 -0.287 0.000 1.181 139 A CA 1.848 53.836 52.037 -0.082 0.000 0.623 139 A CB -0.671 18.299 19.000 -0.049 0.000 0.818 139 A HN 0.376 nan 8.150 nan 0.000 0.443 140 R N -1.930 118.357 120.500 -0.354 0.000 2.081 140 R HA -0.160 4.180 4.340 0.000 0.000 0.235 140 R C 0.947 176.722 176.300 -0.874 0.000 1.131 140 R CA 1.910 57.628 56.100 -0.637 0.000 0.960 140 R CB -0.239 29.589 30.300 -0.786 0.000 0.856 140 R HN 0.603 nan 8.270 nan 0.000 0.436 141 Y N -0.727 119.425 120.300 -0.248 0.000 2.481 141 Y HA 0.229 4.779 4.550 0.000 0.000 0.247 141 Y C -0.341 175.497 175.900 -0.103 0.000 1.151 141 Y CA -0.388 57.612 58.100 -0.167 0.000 1.238 141 Y CB 0.300 38.740 38.460 -0.033 0.000 1.179 141 Y HN 0.118 nan 8.280 nan 0.000 0.524 142 H N -0.706 118.451 119.070 0.145 0.000 2.692 142 H HA -0.181 4.375 4.556 0.000 0.000 0.316 142 H C 0.088 175.503 175.328 0.145 0.000 1.176 142 H CA 0.611 56.736 56.048 0.129 0.000 1.142 142 H CB -2.013 27.825 29.762 0.126 0.000 1.475 142 H HN 0.357 nan 8.280 nan 0.000 0.423 143 I N 1.273 121.968 120.570 0.209 0.000 2.618 143 I HA -0.033 4.137 4.170 0.000 0.000 0.284 143 I C 1.216 177.433 176.117 0.167 0.000 1.146 143 I CA 0.432 61.839 61.300 0.178 0.000 1.425 143 I CB 0.574 38.667 38.000 0.155 0.000 1.383 143 I HN 0.014 nan 8.210 nan 0.000 0.562 144 K N 7.431 127.922 120.400 0.153 0.000 2.202 144 K HA 0.175 4.495 4.320 0.000 0.000 0.264 144 K C -1.659 175.026 176.600 0.142 0.000 1.010 144 K CA -1.309 55.070 56.287 0.153 0.000 0.940 144 K CB 0.441 33.023 32.500 0.136 0.000 0.983 144 K HN 0.269 nan 8.250 nan 0.000 0.475 145 P HA -0.238 nan 4.420 nan 0.000 0.216 145 P C 0.902 178.211 177.300 0.014 0.000 1.150 145 P CA 1.250 64.413 63.100 0.105 0.000 0.837 145 P CB 0.143 31.928 31.700 0.143 0.000 0.786 146 E N -0.909 119.254 120.200 -0.061 0.000 2.409 146 E HA -0.130 4.221 4.350 0.000 0.000 0.198 146 E C 0.627 177.327 176.600 0.166 0.000 1.024 146 E CA 0.971 57.359 56.400 -0.020 0.000 0.861 146 E CB -0.932 28.689 29.700 -0.131 0.000 0.788 146 E HN 0.259 nan 8.360 nan 0.000 0.521 147 N N 0.880 119.669 118.700 0.148 0.000 2.235 147 N HA 0.095 4.835 4.740 0.000 0.000 0.209 147 N C -0.636 174.904 175.510 0.051 0.000 1.122 147 N CA 0.024 53.167 53.050 0.155 0.000 0.845 147 N CB 1.250 39.840 38.487 0.171 0.000 1.004 147 N HN -0.022 nan 8.380 nan 0.000 0.499 148 V N 2.066 122.023 119.914 0.073 0.000 2.334 148 V HA 0.326 4.446 4.120 0.000 0.000 0.267 148 V C 0.341 176.453 176.094 0.031 0.000 1.040 148 V CA -0.722 61.642 62.300 0.106 0.000 0.866 148 V CB 0.935 32.895 31.823 0.228 0.000 1.019 148 V HN -0.018 nan 8.190 nan 0.000 0.468 149 V N 2.363 122.228 119.914 -0.082 0.000 3.040 149 V HA 1.010 5.131 4.120 0.000 0.000 0.312 149 V C 0.187 176.190 176.094 -0.151 0.000 1.115 149 V CA -1.022 61.095 62.300 -0.306 0.000 0.998 149 V CB 1.872 33.227 31.823 -0.780 0.000 1.042 149 V HN 0.876 nan 8.190 nan 0.000 0.433 150 A N 0.590 123.286 122.820 -0.207 0.000 2.371 150 A HA 0.376 4.696 4.320 0.000 0.000 0.257 150 A C 1.001 178.488 177.584 -0.162 0.000 1.089 150 A CA 0.415 52.391 52.037 -0.103 0.000 0.794 150 A CB -0.484 18.488 19.000 -0.048 0.000 1.029 150 A HN 1.245 nan 8.150 nan 0.000 0.488 151 H N 1.821 120.688 119.070 -0.339 0.000 2.390 151 H HA -0.215 4.341 4.556 0.000 0.000 0.298 151 H C 2.094 177.353 175.328 -0.114 0.000 1.106 151 H CA 1.487 57.375 56.048 -0.266 0.000 1.297 151 H CB 0.210 29.811 29.762 -0.268 0.000 1.375 151 H HN 0.780 nan 8.280 nan 0.000 0.509 152 A N 0.595 123.407 122.820 -0.014 0.000 1.972 152 A HA -0.181 4.139 4.320 0.000 0.000 0.219 152 A C 1.928 179.582 177.584 0.116 0.000 1.169 152 A CA 1.758 53.808 52.037 0.023 0.000 0.635 152 A CB -0.217 18.816 19.000 0.055 0.000 0.810 152 A HN 0.502 nan 8.150 nan 0.000 0.446 153 D N 0.095 120.523 120.400 0.046 0.000 2.144 153 D HA -0.123 4.518 4.640 0.000 0.000 0.200 153 D C 1.844 178.111 176.300 -0.056 0.000 0.978 153 D CA 1.681 55.669 54.000 -0.020 0.000 0.833 153 D CB -0.278 40.225 40.800 -0.495 0.000 0.961 153 D HN 0.769 nan 8.370 nan 0.000 0.470 154 I N -2.911 117.624 120.570 -0.058 0.000 3.783 154 I HA 0.319 4.489 4.170 0.000 0.000 0.310 154 I C 0.693 176.892 176.117 0.137 0.000 1.274 154 I CA 0.097 61.441 61.300 0.075 0.000 1.294 154 I CB 0.434 38.442 38.000 0.014 0.000 1.051 154 I HN -0.178 nan 8.210 nan 0.000 0.435 155 A N 2.484 125.369 122.820 0.108 0.000 3.355 155 A HA 0.504 4.824 4.320 0.000 0.000 0.290 155 A C -1.858 175.760 177.584 0.056 0.000 0.973 155 A CA -0.817 51.258 52.037 0.065 0.000 0.933 155 A CB -0.241 18.752 19.000 -0.011 0.000 1.138 155 A HN 0.135 nan 8.150 nan 0.000 0.490 156 P HA -0.181 nan 4.420 nan 0.000 0.220 156 P C 0.847 178.212 177.300 0.108 0.000 1.148 156 P CA 1.158 64.354 63.100 0.160 0.000 0.803 156 P CB 0.314 32.170 31.700 0.260 0.000 0.782 157 Q N -0.455 119.397 119.800 0.087 0.000 2.378 157 Q HA 0.007 4.347 4.340 0.000 0.000 0.205 157 Q C 2.002 178.035 176.000 0.055 0.000 0.954 157 Q CA 0.942 56.785 55.803 0.067 0.000 0.901 157 Q CB -0.096 28.677 28.738 0.057 0.000 0.981 157 Q HN 0.458 nan 8.270 nan 0.000 0.483 158 R N -0.716 119.805 120.500 0.035 0.000 2.342 158 R HA 0.181 4.521 4.340 0.000 0.000 0.204 158 R C 0.173 176.478 176.300 0.008 0.000 0.882 158 R CA 0.178 56.289 56.100 0.018 0.000 1.041 158 R CB 0.842 31.134 30.300 -0.014 0.000 1.188 158 R HN -0.119 nan 8.270 nan 0.000 0.598 159 K N 0.385 120.765 120.400 -0.034 0.000 2.435 159 K HA 0.231 4.551 4.320 0.000 0.000 0.251 159 K C -0.665 175.957 176.600 0.037 0.000 0.954 159 K CA -0.500 55.744 56.287 -0.072 0.000 0.820 159 K CB 2.043 34.289 32.500 -0.422 0.000 1.292 159 K HN -0.207 nan 8.250 nan 0.000 0.436 160 D N -0.000 120.476 120.400 0.127 0.000 2.454 160 D HA -0.038 4.602 4.640 0.000 0.000 0.214 160 D C -0.253 176.089 176.300 0.069 0.000 1.088 160 D CA 0.361 54.485 54.000 0.206 0.000 0.855 160 D CB 0.435 41.562 40.800 0.546 0.000 1.025 160 D HN 0.542 nan 8.370 nan 0.000 0.502 161 D N 1.226 121.509 120.400 -0.195 0.000 2.372 161 D HA 0.009 4.649 4.640 0.000 0.000 0.243 161 D C -1.863 174.264 176.300 -0.289 0.000 1.121 161 D CA -1.237 52.394 54.000 -0.615 0.000 0.898 161 D CB 1.571 41.590 40.800 -1.301 0.000 1.202 161 D HN 0.023 nan 8.370 nan 0.000 0.428 162 P HA 0.120 nan 4.420 nan 0.000 0.253 162 P C 0.803 178.297 177.300 0.322 0.000 1.260 162 P CA 0.449 63.487 63.100 -0.104 0.000 0.800 162 P CB 0.186 31.554 31.700 -0.554 0.000 1.162 163 G N 2.010 110.876 108.800 0.109 0.000 2.796 163 G HA2 -0.162 3.798 3.960 0.000 0.000 0.571 163 G HA3 -0.162 3.798 3.960 0.000 0.000 0.571 163 G C -2.208 172.565 174.900 -0.212 0.000 1.370 163 G CA -0.186 44.835 45.100 -0.132 0.000 0.856 163 G HN -0.017 nan 8.290 nan 0.000 0.538 164 P HA 0.107 nan 4.420 nan 0.000 0.245 164 P C 1.510 178.779 177.300 -0.052 0.000 1.212 164 P CA 0.705 63.586 63.100 -0.366 0.000 0.774 164 P CB 0.064 31.310 31.700 -0.757 0.000 0.999 165 L N -2.049 119.219 121.223 0.075 0.000 2.640 165 L HA 0.253 4.593 4.340 0.000 0.000 0.230 165 L C 0.974 177.995 176.870 0.252 0.000 1.123 165 L CA -0.417 54.558 54.840 0.225 0.000 0.900 165 L CB -0.277 41.968 42.059 0.311 0.000 1.146 165 L HN -0.103 nan 8.230 nan 0.000 0.484 166 F N 4.489 124.411 119.950 -0.046 0.000 2.504 166 F HA 0.203 4.731 4.527 0.000 0.000 0.369 166 F C -1.500 173.988 175.800 -0.520 0.000 1.082 166 F CA -1.980 55.669 58.000 -0.585 0.000 1.216 166 F CB 0.784 39.229 39.000 -0.925 0.000 1.108 166 F HN -0.133 nan 8.300 nan 0.000 0.554 167 P HA 0.012 nan 4.420 nan 0.000 0.230 167 P C 0.105 176.966 177.300 -0.731 0.000 1.791 167 P CA 0.155 62.802 63.100 -0.755 0.000 1.020 167 P CB -0.424 30.907 31.700 -0.615 0.000 1.977 168 W N 0.895 121.928 121.300 -0.445 0.000 2.338 168 W HA -0.151 4.509 4.660 0.000 0.000 0.304 168 W C 2.672 178.926 176.519 -0.442 0.000 1.212 168 W CA 0.938 58.123 57.345 -0.267 0.000 1.264 168 W CB -0.687 28.770 29.460 -0.004 0.000 1.142 168 W HN 0.255 nan 8.180 nan 0.000 0.512 169 Q N 0.515 119.939 119.800 -0.627 0.000 2.084 169 Q HA -0.306 4.034 4.340 0.000 0.000 0.202 169 Q C 2.363 178.056 176.000 -0.511 0.000 0.978 169 Q CA 1.888 57.035 55.803 -1.094 0.000 0.844 169 Q CB -0.435 27.489 28.738 -1.356 0.000 0.898 169 Q HN 0.374 nan 8.270 nan 0.000 0.426 170 Q N 0.057 119.631 119.800 -0.375 0.000 2.077 170 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 170 Q C 2.134 178.015 176.000 -0.198 0.000 0.989 170 Q CA 1.540 57.187 55.803 -0.260 0.000 0.853 170 Q CB -0.124 28.455 28.738 -0.265 0.000 0.907 170 Q HN 0.485 nan 8.270 nan 0.000 0.418 171 L N -0.065 121.032 121.223 -0.210 0.000 2.046 171 L HA -0.162 4.178 4.340 0.000 0.000 0.208 171 L C 2.606 179.481 176.870 0.008 0.000 1.077 171 L CA 0.980 55.758 54.840 -0.104 0.000 0.747 171 L CB -0.741 41.261 42.059 -0.096 0.000 0.896 171 L HN 0.293 nan 8.230 nan 0.000 0.432 172 A N -0.237 122.605 122.820 0.037 0.000 1.902 172 A HA -0.257 4.063 4.320 0.000 0.000 0.217 172 A C 2.174 179.804 177.584 0.077 0.000 1.181 172 A CA 1.528 53.642 52.037 0.128 0.000 0.623 172 A CB -0.502 18.626 19.000 0.213 0.000 0.818 172 A HN 0.473 nan 8.150 nan 0.000 0.443 173 Q N -0.773 119.020 119.800 -0.012 0.000 2.291 173 Q HA -0.137 4.204 4.340 0.000 0.000 0.206 173 Q C 1.295 177.300 176.000 0.009 0.000 0.976 173 Q CA 1.179 56.978 55.803 -0.006 0.000 0.875 173 Q CB -0.024 28.680 28.738 -0.056 0.000 0.927 173 Q HN 0.639 nan 8.270 nan 0.000 0.450 174 Q N -1.160 118.642 119.800 0.004 0.000 2.246 174 Q HA 0.135 4.475 4.340 0.000 0.000 0.202 174 Q C 0.610 176.633 176.000 0.039 0.000 0.883 174 Q CA 0.594 56.402 55.803 0.009 0.000 0.952 174 Q CB 1.408 30.135 28.738 -0.018 0.000 1.078 174 Q HN 0.503 nan 8.270 nan 0.000 0.493 175 G N 1.589 110.433 108.800 0.073 0.000 2.132 175 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 175 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 175 G C 0.084 175.056 174.900 0.121 0.000 0.989 175 G CA -0.158 45.003 45.100 0.102 0.000 0.676 175 G HN 0.339 nan 8.290 nan 0.000 0.522 176 I N 1.154 121.799 120.570 0.126 0.000 2.390 176 I HA 0.592 4.762 4.170 0.000 0.000 0.283 176 I C 0.861 177.124 176.117 0.243 0.000 1.016 176 I CA 0.103 61.496 61.300 0.155 0.000 1.151 176 I CB 1.211 39.276 38.000 0.109 0.000 1.293 176 I HN 0.914 nan 8.210 nan 0.000 0.458 177 G N 4.302 113.256 108.800 0.258 0.000 2.730 177 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 177 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 177 G C -0.538 174.534 174.900 0.286 0.000 1.343 177 G CA -0.465 44.820 45.100 0.308 0.000 0.826 177 G HN 0.939 nan 8.290 nan 0.000 0.582 178 A N 0.973 123.912 122.820 0.199 0.000 2.340 178 A HA 0.747 5.067 4.320 0.000 0.000 0.268 178 A C -0.062 177.844 177.584 0.538 0.000 1.100 178 A CA 0.201 52.241 52.037 0.006 0.000 0.803 178 A CB 0.829 19.481 19.000 -0.580 0.000 1.043 178 A HN 1.770 nan 8.150 nan 0.000 0.488 179 W N 3.416 124.938 121.300 0.369 0.000 3.425 179 W HA 0.368 5.028 4.660 0.000 0.000 0.318 179 W C -2.960 173.770 176.519 0.353 0.000 1.201 179 W CA -1.693 55.870 57.345 0.363 0.000 1.212 179 W CB 2.250 31.888 29.460 0.296 0.000 1.355 179 W HN 0.580 nan 8.180 nan 0.000 0.515 180 P HA 0.080 nan 4.420 nan 0.000 0.274 180 P C -0.475 176.886 177.300 0.101 0.000 1.237 180 P CA 0.126 63.209 63.100 -0.028 0.000 0.793 180 P CB 1.260 32.828 31.700 -0.221 0.000 0.977 181 D N 0.643 121.103 120.400 0.100 0.000 2.348 181 D HA 0.198 4.838 4.640 0.000 0.000 0.253 181 D C 1.429 177.797 176.300 0.113 0.000 1.161 181 D CA -0.064 54.008 54.000 0.121 0.000 0.876 181 D CB 1.113 41.956 40.800 0.071 0.000 1.160 181 D HN 0.302 nan 8.370 nan 0.000 0.459 182 A N 3.457 126.361 122.820 0.140 0.000 1.917 182 A HA -0.277 4.043 4.320 0.000 0.000 0.219 182 A C 1.851 179.493 177.584 0.097 0.000 1.182 182 A CA 1.531 53.644 52.037 0.126 0.000 0.633 182 A CB -0.418 18.664 19.000 0.137 0.000 0.819 182 A HN 0.654 nan 8.150 nan 0.000 0.448 183 Q N -1.260 118.587 119.800 0.079 0.000 2.170 183 Q HA -0.156 4.185 4.340 0.000 0.000 0.203 183 Q C 2.239 178.288 176.000 0.082 0.000 0.976 183 Q CA 1.080 56.921 55.803 0.062 0.000 0.858 183 Q CB -0.116 28.638 28.738 0.027 0.000 0.907 183 Q HN 0.466 nan 8.270 nan 0.000 0.433 184 R N -0.119 120.435 120.500 0.090 0.000 2.093 184 R HA -0.027 4.313 4.340 0.000 0.000 0.224 184 R C 2.276 178.738 176.300 0.270 0.000 1.101 184 R CA 0.623 56.816 56.100 0.155 0.000 0.979 184 R CB -0.936 29.456 30.300 0.153 0.000 0.877 184 R HN 0.141 nan 8.270 nan 0.000 0.441 185 V N 2.247 122.271 119.914 0.183 0.000 2.287 185 V HA -0.290 3.830 4.120 0.000 0.000 0.248 185 V C 2.208 178.387 176.094 0.141 0.000 1.053 185 V CA 2.174 64.567 62.300 0.156 0.000 1.027 185 V CB -0.736 31.131 31.823 0.073 0.000 0.646 185 V HN 0.323 nan 8.190 nan 0.000 0.447 186 N N -0.024 118.743 118.700 0.112 0.000 2.104 186 N HA -0.235 4.505 4.740 0.000 0.000 0.190 186 N C 1.671 177.225 175.510 0.073 0.000 1.024 186 N CA 1.831 54.929 53.050 0.080 0.000 0.853 186 N CB -0.382 38.148 38.487 0.073 0.000 1.008 186 N HN 0.443 nan 8.380 nan 0.000 0.424 187 F N 0.016 119.921 119.950 -0.075 0.000 2.069 187 F HA -0.170 4.357 4.527 0.000 0.000 0.298 187 F C 1.537 177.196 175.800 -0.234 0.000 1.113 187 F CA 1.532 59.416 58.000 -0.194 0.000 1.214 187 F CB -0.669 38.145 39.000 -0.309 0.000 0.978 187 F HN 0.102 nan 8.300 nan 0.000 0.474 188 Y N 0.063 120.336 120.300 -0.045 0.000 2.439 188 Y HA -0.077 4.473 4.550 0.000 0.000 0.292 188 Y C 2.321 178.138 175.900 -0.138 0.000 1.130 188 Y CA 0.789 58.803 58.100 -0.144 0.000 1.254 188 Y CB -0.692 37.757 38.460 -0.017 0.000 1.000 188 Y HN 0.097 nan 8.280 nan 0.000 0.554 189 L N -0.338 120.900 121.223 0.025 0.000 2.127 189 L HA -0.213 4.127 4.340 0.000 0.000 0.211 189 L C 1.600 178.429 176.870 -0.069 0.000 1.089 189 L CA 1.064 55.897 54.840 -0.013 0.000 0.757 189 L CB -0.673 41.381 42.059 -0.008 0.000 0.899 189 L HN 0.295 nan 8.230 nan 0.000 0.434 190 A N -0.145 122.586 122.820 -0.149 0.000 2.745 190 A HA -0.147 4.173 4.320 0.000 0.000 0.296 190 A C 1.309 178.829 177.584 -0.108 0.000 1.500 190 A CA 0.889 52.813 52.037 -0.188 0.000 0.766 190 A CB -1.995 16.890 19.000 -0.192 0.000 1.030 190 A HN 1.021 nan 8.150 nan 0.000 0.489 191 G N -2.179 106.574 108.800 -0.079 0.000 2.179 191 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 191 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 191 G C 0.230 175.108 174.900 -0.038 0.000 0.977 191 G CA 0.875 45.945 45.100 -0.051 0.000 0.641 191 G HN 1.241 nan 8.290 nan 0.000 0.533 192 R N 0.699 121.176 120.500 -0.038 0.000 2.490 192 R HA 0.636 4.977 4.340 0.000 0.000 0.278 192 R C 0.867 177.151 176.300 -0.027 0.000 1.069 192 R CA 0.059 56.142 56.100 -0.027 0.000 1.080 192 R CB 0.864 31.150 30.300 -0.023 0.000 1.030 192 R HN 0.507 nan 8.270 nan 0.000 0.491 193 A N 4.049 126.855 122.820 -0.023 0.000 2.498 193 A HA 0.155 4.475 4.320 0.000 0.000 0.239 193 A C -1.533 176.016 177.584 -0.058 0.000 1.068 193 A CA -1.199 50.816 52.037 -0.037 0.000 0.766 193 A CB -0.008 18.980 19.000 -0.020 0.000 1.003 193 A HN 0.543 nan 8.150 nan 0.000 0.497 194 P HA -0.165 nan 4.420 nan 0.000 0.216 194 P C 0.605 177.830 177.300 -0.126 0.000 1.150 194 P CA 1.547 64.538 63.100 -0.182 0.000 0.843 194 P CB 0.017 31.503 31.700 -0.355 0.000 0.787 195 H N -2.379 116.699 119.070 0.013 0.000 2.524 195 H HA 0.195 4.752 4.556 0.000 0.000 0.280 195 H C 0.161 175.491 175.328 0.003 0.000 1.018 195 H CA 0.157 56.211 56.048 0.009 0.000 1.165 195 H CB -0.979 28.788 29.762 0.007 0.000 1.411 195 H HN 0.045 nan 8.280 nan 0.000 0.569 196 T N 4.305 118.911 114.554 0.088 0.000 2.871 196 T HA 0.051 4.401 4.350 0.000 0.000 0.296 196 T C -2.213 172.514 174.700 0.045 0.000 0.998 196 T CA -0.807 61.323 62.100 0.049 0.000 1.162 196 T CB 0.808 69.688 68.868 0.020 0.000 0.947 196 T HN 0.141 nan 8.240 nan 0.000 0.536 197 P HA 0.244 nan 4.420 nan 0.000 0.267 197 P C -0.761 176.544 177.300 0.009 0.000 1.200 197 P CA -0.281 62.831 63.100 0.019 0.000 0.772 197 P CB 0.541 32.246 31.700 0.009 0.000 0.855 198 V N 2.120 122.036 119.914 0.003 0.000 2.823 198 V HA 0.200 4.320 4.120 0.000 0.000 0.312 198 V C -0.087 175.998 176.094 -0.015 0.000 1.072 198 V CA -0.746 61.549 62.300 -0.008 0.000 0.937 198 V CB 2.089 33.906 31.823 -0.010 0.000 1.013 198 V HN 0.529 nan 8.190 nan 0.000 0.430 199 D N 2.337 122.725 120.400 -0.020 0.000 2.502 199 D HA -0.039 4.601 4.640 0.000 0.000 0.249 199 D C 1.252 177.534 176.300 -0.030 0.000 1.188 199 D CA 0.666 54.652 54.000 -0.024 0.000 0.890 199 D CB 1.493 42.278 40.800 -0.026 0.000 1.140 199 D HN 0.665 nan 8.370 nan 0.000 0.505 200 T N 3.607 118.145 114.554 -0.027 0.000 2.720 200 T HA -0.159 4.192 4.350 0.000 0.000 0.268 200 T C 1.830 176.504 174.700 -0.043 0.000 1.037 200 T CA 1.687 63.768 62.100 -0.032 0.000 1.144 200 T CB -0.136 68.718 68.868 -0.024 0.000 0.864 200 T HN 0.610 nan 8.240 nan 0.000 0.444 201 A N 1.423 124.220 122.820 -0.037 0.000 1.908 201 A HA -0.130 4.190 4.320 0.000 0.000 0.218 201 A C 2.623 180.175 177.584 -0.053 0.000 1.181 201 A CA 2.070 54.082 52.037 -0.041 0.000 0.627 201 A CB -0.961 18.020 19.000 -0.032 0.000 0.818 201 A HN 0.449 nan 8.150 nan 0.000 0.445 202 S N -0.576 115.093 115.700 -0.052 0.000 2.359 202 S HA -0.173 4.297 4.470 0.000 0.000 0.224 202 S C 1.880 176.426 174.600 -0.089 0.000 1.035 202 S CA 1.576 59.738 58.200 -0.063 0.000 1.018 202 S CB -0.462 62.706 63.200 -0.054 0.000 0.876 202 S HN 0.516 nan 8.310 nan 0.000 0.448 203 L N 1.815 122.981 121.223 -0.094 0.000 2.056 203 L HA 0.045 4.385 4.340 0.000 0.000 0.207 203 L C 1.957 178.727 176.870 -0.166 0.000 1.078 203 L CA 1.538 56.295 54.840 -0.138 0.000 0.749 203 L CB -0.691 41.296 42.059 -0.119 0.000 0.901 203 L HN 0.272 nan 8.230 nan 0.000 0.433 204 L N -0.597 120.553 121.223 -0.121 0.000 2.127 204 L HA -0.241 4.099 4.340 0.000 0.000 0.211 204 L C 2.479 179.287 176.870 -0.103 0.000 1.089 204 L CA 1.478 56.252 54.840 -0.111 0.000 0.757 204 L CB -0.611 41.408 42.059 -0.068 0.000 0.899 204 L HN 0.376 nan 8.230 nan 0.000 0.434 205 E N 0.174 120.318 120.200 -0.094 0.000 2.051 205 E HA -0.229 4.121 4.350 0.000 0.000 0.192 205 E C 2.317 178.853 176.600 -0.107 0.000 0.991 205 E CA 1.184 57.533 56.400 -0.085 0.000 0.799 205 E CB -0.205 29.449 29.700 -0.075 0.000 0.748 205 E HN 0.444 nan 8.360 nan 0.000 0.449 206 L N 0.706 121.842 121.223 -0.145 0.000 2.046 206 L HA -0.204 4.136 4.340 0.000 0.000 0.208 206 L C 2.492 179.250 176.870 -0.186 0.000 1.077 206 L CA 0.953 55.685 54.840 -0.180 0.000 0.747 206 L CB -0.472 41.441 42.059 -0.243 0.000 0.896 206 L HN 0.185 nan 8.230 nan 0.000 0.432 207 L N -0.443 120.634 121.223 -0.244 0.000 2.093 207 L HA -0.170 4.170 4.340 0.000 0.000 0.208 207 L C 2.938 179.833 176.870 0.042 0.000 1.085 207 L CA 1.031 55.756 54.840 -0.192 0.000 0.755 207 L CB -0.863 40.964 42.059 -0.388 0.000 0.904 207 L HN 0.244 nan 8.230 nan 0.000 0.435 208 A N 0.177 122.983 122.820 -0.024 0.000 1.883 208 A HA -0.201 4.119 4.320 0.000 0.000 0.217 208 A C 2.394 179.927 177.584 -0.084 0.000 1.186 208 A CA 1.434 53.454 52.037 -0.028 0.000 0.624 208 A CB -0.401 18.573 19.000 -0.043 0.000 0.822 208 A HN 0.264 nan 8.150 nan 0.000 0.444 209 R N -1.970 118.480 120.500 -0.083 0.000 2.092 209 R HA -0.098 4.242 4.340 0.000 0.000 0.231 209 R C 1.976 178.196 176.300 -0.133 0.000 1.119 209 R CA 1.474 57.511 56.100 -0.106 0.000 0.970 209 R CB -1.040 29.211 30.300 -0.081 0.000 0.864 209 R HN 0.729 nan 8.270 nan 0.000 0.440 210 Y N 0.211 120.388 120.300 -0.204 0.000 2.293 210 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 210 Y C 1.474 177.062 175.900 -0.519 0.000 1.137 210 Y CA 1.829 59.790 58.100 -0.230 0.000 1.202 210 Y CB 0.187 38.578 38.460 -0.115 0.000 0.990 210 Y HN 0.287 nan 8.280 nan 0.000 0.537 211 G N -3.208 105.232 108.800 -0.600 0.000 3.288 211 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 211 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 211 G C -0.483 173.961 174.900 -0.759 0.000 0.944 211 G CA -0.470 43.915 45.100 -1.192 0.000 0.854 211 G HN 0.154 nan 8.290 nan 0.000 0.632 212 Y N 1.663 121.857 120.300 -0.178 0.000 2.480 212 Y HA 0.395 4.945 4.550 0.000 0.000 0.338 212 Y C 0.707 176.631 175.900 0.040 0.000 1.220 212 Y CA -0.056 58.124 58.100 0.133 0.000 1.430 212 Y CB 0.682 39.243 38.460 0.170 0.000 1.311 212 Y HN 0.036 nan 8.280 nan 0.000 0.575 213 D N 2.714 123.251 120.400 0.228 0.000 2.367 213 D HA 0.173 4.814 4.640 0.000 0.000 0.255 213 D C -1.238 175.129 176.300 0.111 0.000 1.300 213 D CA 0.272 54.349 54.000 0.128 0.000 0.959 213 D CB 0.046 40.923 40.800 0.128 0.000 1.064 213 D HN 0.193 nan 8.370 nan 0.000 0.509 214 V N 4.784 124.737 119.914 0.065 0.000 2.487 214 V HA 0.393 4.513 4.120 0.000 0.000 0.298 214 V C 0.246 176.350 176.094 0.017 0.000 1.028 214 V CA -0.784 61.539 62.300 0.039 0.000 0.860 214 V CB 1.827 33.661 31.823 0.019 0.000 0.991 214 V HN 0.336 nan 8.190 nan 0.000 0.427 215 K N 5.151 125.560 120.400 0.015 0.000 2.281 215 K HA 0.650 4.970 4.320 0.000 0.000 0.242 215 K C -2.625 173.975 176.600 0.001 0.000 0.971 215 K CA -1.789 54.502 56.287 0.007 0.000 0.834 215 K CB 1.775 34.282 32.500 0.012 0.000 1.181 215 K HN 0.419 nan 8.250 nan 0.000 0.435 216 P HA 0.011 nan 4.420 nan 0.000 0.272 216 P C -0.865 176.433 177.300 -0.002 0.000 1.223 216 P CA 0.164 63.261 63.100 -0.005 0.000 0.784 216 P CB 0.306 32.001 31.700 -0.007 0.000 0.923 217 D N -1.103 119.295 120.400 -0.004 0.000 2.800 217 D HA -0.155 4.485 4.640 0.000 0.000 0.232 217 D C 0.065 176.366 176.300 0.001 0.000 1.137 217 D CA 0.852 54.851 54.000 -0.002 0.000 0.718 217 D CB -1.567 39.232 40.800 -0.002 0.000 1.084 217 D HN 0.456 nan 8.370 nan 0.000 0.432 218 M N 0.559 120.160 119.600 0.002 0.000 2.243 218 M HA 0.083 4.563 4.480 0.000 0.000 0.341 218 M C 1.501 177.804 176.300 0.005 0.000 1.130 218 M CA 0.310 55.614 55.300 0.006 0.000 1.162 218 M CB 0.745 33.351 32.600 0.009 0.000 1.497 218 M HN 0.067 nan 8.290 nan 0.000 0.456 219 T N -0.238 114.320 114.554 0.007 0.000 2.813 219 T HA 0.189 4.540 4.350 0.000 0.000 0.297 219 T C -2.053 172.651 174.700 0.005 0.000 1.036 219 T CA -1.492 60.612 62.100 0.006 0.000 1.044 219 T CB 0.363 69.236 68.868 0.008 0.000 0.993 219 T HN 0.407 nan 8.240 nan 0.000 0.535 220 P HA -0.130 nan 4.420 nan 0.000 0.216 220 P C 1.737 179.040 177.300 0.005 0.000 1.153 220 P CA 1.044 64.144 63.100 0.001 0.000 0.858 220 P CB 0.012 31.712 31.700 -0.001 0.000 0.789 221 R N 0.232 120.737 120.500 0.008 0.000 2.081 221 R HA -0.166 4.174 4.340 0.000 0.000 0.235 221 R C 2.074 178.386 176.300 0.021 0.000 1.131 221 R CA 1.681 57.789 56.100 0.013 0.000 0.960 221 R CB -0.389 29.919 30.300 0.013 0.000 0.856 221 R HN 0.233 nan 8.270 nan 0.000 0.436 222 E N 0.032 120.245 120.200 0.021 0.000 2.077 222 E HA -0.219 4.131 4.350 0.000 0.000 0.193 222 E C 2.204 178.821 176.600 0.029 0.000 0.989 222 E CA 1.293 57.711 56.400 0.029 0.000 0.800 222 E CB 0.021 29.736 29.700 0.026 0.000 0.746 222 E HN 0.466 nan 8.360 nan 0.000 0.452 223 Q N 0.368 120.177 119.800 0.017 0.000 2.050 223 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 223 Q C 2.251 178.257 176.000 0.010 0.000 0.980 223 Q CA 1.141 56.948 55.803 0.008 0.000 0.840 223 Q CB -0.135 28.602 28.738 -0.002 0.000 0.898 223 Q HN 0.173 nan 8.270 nan 0.000 0.424 224 R N 0.210 120.720 120.500 0.016 0.000 2.105 224 R HA -0.086 4.254 4.340 0.000 0.000 0.239 224 R C 2.311 178.637 176.300 0.043 0.000 1.135 224 R CA 0.924 57.038 56.100 0.024 0.000 0.967 224 R CB -0.106 30.205 30.300 0.019 0.000 0.861 224 R HN 0.146 nan 8.270 nan 0.000 0.442 225 R N 0.272 120.801 120.500 0.050 0.000 2.081 225 R HA -0.073 4.267 4.340 0.000 0.000 0.235 225 R C 2.285 178.636 176.300 0.085 0.000 1.131 225 R CA 0.999 57.143 56.100 0.073 0.000 0.960 225 R CB -0.747 29.597 30.300 0.073 0.000 0.856 225 R HN 0.132 nan 8.270 nan 0.000 0.436 226 V N 1.438 121.390 119.914 0.064 0.000 2.307 226 V HA -0.212 3.909 4.120 0.000 0.000 0.245 226 V C 2.415 178.487 176.094 -0.037 0.000 1.045 226 V CA 1.610 63.936 62.300 0.044 0.000 1.024 226 V CB -0.408 31.431 31.823 0.027 0.000 0.651 226 V HN 0.179 nan 8.190 nan 0.000 0.449 227 I N -0.616 119.945 120.570 -0.016 0.000 2.226 227 I HA -0.330 3.840 4.170 0.000 0.000 0.245 227 I C 2.522 178.703 176.117 0.108 0.000 1.100 227 I CA 2.063 63.372 61.300 0.016 0.000 1.374 227 I CB -0.347 37.662 38.000 0.016 0.000 1.057 227 I HN 0.319 nan 8.210 nan 0.000 0.413 228 M N 0.790 120.456 119.600 0.109 0.000 2.080 228 M HA -0.249 4.231 4.480 0.000 0.000 0.260 228 M C 2.454 178.849 176.300 0.158 0.000 1.068 228 M CA 2.286 57.683 55.300 0.161 0.000 1.109 228 M CB -0.147 32.549 32.600 0.160 0.000 1.342 228 M HN 0.288 nan 8.290 nan 0.000 0.405 229 A N 0.149 123.059 122.820 0.149 0.000 1.883 229 A HA -0.229 4.091 4.320 0.000 0.000 0.217 229 A C 1.929 179.655 177.584 0.237 0.000 1.186 229 A CA 1.794 53.948 52.037 0.194 0.000 0.624 229 A CB -1.310 17.861 19.000 0.285 0.000 0.822 229 A HN 0.685 nan 8.150 nan 0.000 0.444 230 F N 0.801 120.727 119.950 -0.039 0.000 2.095 230 F HA -0.238 4.289 4.527 0.000 0.000 0.298 230 F C 2.479 178.360 175.800 0.136 0.000 1.104 230 F CA 2.327 60.315 58.000 -0.021 0.000 1.232 230 F CB -0.582 38.205 39.000 -0.356 0.000 0.987 230 F HN 0.344 nan 8.300 nan 0.000 0.475 231 Q N -0.421 119.411 119.800 0.053 0.000 2.084 231 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 231 Q C 2.329 178.347 176.000 0.029 0.000 0.978 231 Q CA 2.006 57.818 55.803 0.015 0.000 0.844 231 Q CB -0.279 28.559 28.738 0.166 0.000 0.898 231 Q HN 0.481 nan 8.270 nan 0.000 0.426 232 M N -0.854 118.757 119.600 0.018 0.000 2.149 232 M HA -0.234 4.246 4.480 0.000 0.000 0.261 232 M C 1.982 178.271 176.300 -0.019 0.000 1.064 232 M CA 1.620 56.846 55.300 -0.122 0.000 1.102 232 M CB -0.359 32.100 32.600 -0.235 0.000 1.369 232 M HN 0.370 nan 8.290 nan 0.000 0.408 233 H N -0.817 118.130 119.070 -0.205 0.000 2.329 233 H HA -0.056 4.500 4.556 0.000 0.000 0.306 233 H C 1.182 176.161 175.328 -0.582 0.000 1.062 233 H CA 1.369 57.101 56.048 -0.527 0.000 1.364 233 H CB 0.375 29.567 29.762 -0.950 0.000 1.409 233 H HN 0.243 nan 8.280 nan 0.000 0.519 234 F N -1.224 118.592 119.950 -0.224 0.000 2.720 234 F HA 0.338 4.865 4.527 0.000 0.000 0.301 234 F C 1.146 176.749 175.800 -0.328 0.000 1.103 234 F CA -0.066 57.641 58.000 -0.488 0.000 1.291 234 F CB 0.972 39.319 39.000 -1.089 0.000 1.086 234 F HN -0.041 nan 8.300 nan 0.000 0.592 235 R N 1.073 121.557 120.500 -0.027 0.000 2.593 235 R HA 0.230 4.570 4.340 0.000 0.000 0.258 235 R C -2.380 174.014 176.300 0.157 0.000 1.410 235 R CA -1.112 55.027 56.100 0.066 0.000 1.537 235 R CB 0.125 30.436 30.300 0.018 0.000 1.362 235 R HN -0.040 nan 8.270 nan 0.000 0.734 236 P HA -0.062 nan 4.420 nan 0.000 0.230 236 P C 0.970 178.454 177.300 0.307 0.000 1.158 236 P CA 0.942 64.181 63.100 0.233 0.000 0.769 236 P CB 0.107 31.914 31.700 0.179 0.000 0.807 237 T N -2.792 111.901 114.554 0.233 0.000 2.962 237 T HA 0.003 4.353 4.350 0.000 0.000 0.270 237 T C 0.696 175.482 174.700 0.143 0.000 1.088 237 T CA 0.418 62.633 62.100 0.191 0.000 1.127 237 T CB -0.394 68.573 68.868 0.165 0.000 0.883 237 T HN 0.024 nan 8.240 nan 0.000 0.493 238 L N 1.435 122.748 121.223 0.150 0.000 2.611 238 L HA 0.394 4.734 4.340 0.000 0.000 0.263 238 L C -1.455 175.454 176.870 0.066 0.000 0.969 238 L CA -1.210 53.634 54.840 0.007 0.000 0.894 238 L CB 1.406 43.453 42.059 -0.020 0.000 1.229 238 L HN 0.341 nan 8.230 nan 0.000 0.416 239 Y N 2.545 122.858 120.300 0.022 0.000 2.617 239 Y HA 0.465 5.015 4.550 0.000 0.000 0.328 239 Y C 0.922 176.831 175.900 0.015 0.000 0.946 239 Y CA -0.848 57.267 58.100 0.025 0.000 1.241 239 Y CB -0.605 37.870 38.460 0.026 0.000 1.226 239 Y HN 0.591 nan 8.280 nan 0.000 0.582 240 N N 0.844 119.490 118.700 -0.089 0.000 2.515 240 N HA 0.067 4.807 4.740 0.000 0.000 0.185 240 N C 1.508 177.016 175.510 -0.004 0.000 1.109 240 N CA 0.788 53.788 53.050 -0.084 0.000 0.903 240 N CB -0.207 38.206 38.487 -0.124 0.000 0.969 240 N HN 0.762 nan 8.380 nan 0.000 0.450 241 G N -0.687 108.139 108.800 0.045 0.000 2.159 241 G HA2 -0.258 3.703 3.960 0.000 0.000 0.256 241 G HA3 -0.258 3.703 3.960 0.000 0.000 0.256 241 G C -0.555 174.360 174.900 0.024 0.000 0.977 241 G CA 0.112 45.242 45.100 0.049 0.000 0.652 241 G HN 0.407 nan 8.290 nan 0.000 0.531 242 E N 0.463 120.669 120.200 0.010 0.000 2.227 242 E HA 0.585 4.935 4.350 0.000 0.000 0.282 242 E C 0.614 177.224 176.600 0.017 0.000 1.015 242 E CA 0.241 56.641 56.400 0.001 0.000 0.823 242 E CB 1.392 31.080 29.700 -0.019 0.000 1.081 242 E HN 0.743 nan 8.360 nan 0.000 0.396 243 A N 3.899 126.724 122.820 0.009 0.000 2.451 243 A HA 0.272 4.592 4.320 0.000 0.000 0.266 243 A C -0.024 177.575 177.584 0.023 0.000 1.119 243 A CA -0.263 51.780 52.037 0.010 0.000 0.786 243 A CB -0.121 18.872 19.000 -0.013 0.000 1.061 243 A HN 0.590 nan 8.150 nan 0.000 0.503 244 D N 1.010 121.438 120.400 0.046 0.000 2.614 244 D HA 0.581 5.221 4.640 0.000 0.000 0.264 244 D C 0.699 177.029 176.300 0.050 0.000 1.092 244 D CA -0.033 54.004 54.000 0.062 0.000 1.071 244 D CB 1.020 41.894 40.800 0.123 0.000 1.443 244 D HN 0.310 nan 8.370 nan 0.000 0.528 245 A N -0.239 122.608 122.820 0.044 0.000 1.898 245 A HA -0.175 4.145 4.320 0.000 0.000 0.216 245 A C 1.893 179.492 177.584 0.025 0.000 1.181 245 A CA 1.965 54.014 52.037 0.021 0.000 0.620 245 A CB -0.961 18.044 19.000 0.008 0.000 0.819 245 A HN 0.750 nan 8.150 nan 0.000 0.442 246 E N -0.655 119.565 120.200 0.033 0.000 2.077 246 E HA -0.156 4.195 4.350 0.000 0.000 0.193 246 E C 1.936 178.570 176.600 0.057 0.000 0.989 246 E CA 1.636 58.055 56.400 0.032 0.000 0.800 246 E CB -0.155 29.556 29.700 0.018 0.000 0.746 246 E HN 0.549 nan 8.360 nan 0.000 0.452 247 T N 0.862 115.471 114.554 0.091 0.000 2.746 247 T HA -0.232 4.118 4.350 0.000 0.000 0.267 247 T C 1.824 176.593 174.700 0.114 0.000 1.039 247 T CA 1.535 63.727 62.100 0.155 0.000 1.142 247 T CB -0.270 68.704 68.868 0.176 0.000 0.866 247 T HN 0.283 nan 8.240 nan 0.000 0.444 248 Q N 0.634 120.448 119.800 0.022 0.000 2.061 248 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 248 Q C 2.541 178.502 176.000 -0.066 0.000 0.984 248 Q CA 1.605 57.376 55.803 -0.052 0.000 0.846 248 Q CB -0.326 28.384 28.738 -0.047 0.000 0.902 248 Q HN 0.546 nan 8.270 nan 0.000 0.421 249 A N 0.708 123.522 122.820 -0.009 0.000 1.902 249 A HA -0.181 4.139 4.320 0.000 0.000 0.217 249 A C 1.989 179.561 177.584 -0.020 0.000 1.181 249 A CA 1.425 53.478 52.037 0.028 0.000 0.623 249 A CB -0.688 18.361 19.000 0.082 0.000 0.818 249 A HN 0.491 nan 8.150 nan 0.000 0.443 250 I N -0.283 120.272 120.570 -0.025 0.000 2.179 250 I HA -0.292 3.878 4.170 0.000 0.000 0.242 250 I C 3.002 179.034 176.117 -0.141 0.000 1.088 250 I CA 1.095 62.339 61.300 -0.094 0.000 1.357 250 I CB -0.405 37.526 38.000 -0.115 0.000 1.051 250 I HN 0.359 nan 8.210 nan 0.000 0.409 251 A N 0.490 123.260 122.820 -0.084 0.000 1.908 251 A HA -0.252 4.068 4.320 0.000 0.000 0.218 251 A C 2.219 179.604 177.584 -0.331 0.000 1.181 251 A CA 1.900 53.750 52.037 -0.312 0.000 0.627 251 A CB -0.654 18.047 19.000 -0.499 0.000 0.818 251 A HN 0.468 nan 8.150 nan 0.000 0.445 252 E N -0.413 119.574 120.200 -0.356 0.000 2.051 252 E HA -0.120 4.230 4.350 0.000 0.000 0.192 252 E C 2.346 178.622 176.600 -0.540 0.000 0.991 252 E CA 0.991 57.037 56.400 -0.590 0.000 0.799 252 E CB -0.297 28.814 29.700 -0.982 0.000 0.748 252 E HN 0.625 nan 8.360 nan 0.000 0.449 253 A N 1.144 123.784 122.820 -0.300 0.000 1.930 253 A HA -0.140 4.181 4.320 0.000 0.000 0.217 253 A C 2.193 179.730 177.584 -0.079 0.000 1.175 253 A CA 0.931 52.936 52.037 -0.054 0.000 0.627 253 A CB -0.583 18.452 19.000 0.059 0.000 0.815 253 A HN 0.118 nan 8.150 nan 0.000 0.443 254 L N -0.765 120.359 121.223 -0.164 0.000 2.017 254 L HA -0.203 4.137 4.340 0.000 0.000 0.208 254 L C 2.604 179.539 176.870 0.108 0.000 1.073 254 L CA 1.277 56.069 54.840 -0.079 0.000 0.745 254 L CB -0.536 41.176 42.059 -0.579 0.000 0.894 254 L HN 0.379 nan 8.230 nan 0.000 0.432 255 L N -0.457 120.761 121.223 -0.008 0.000 2.046 255 L HA -0.253 4.087 4.340 0.000 0.000 0.208 255 L C 2.640 179.520 176.870 0.018 0.000 1.077 255 L CA 1.416 56.288 54.840 0.054 0.000 0.747 255 L CB -0.488 41.546 42.059 -0.042 0.000 0.896 255 L HN 0.341 nan 8.230 nan 0.000 0.432 256 E N 0.455 120.634 120.200 -0.034 0.000 2.085 256 E HA -0.300 4.050 4.350 0.000 0.000 0.194 256 E C 2.213 178.790 176.600 -0.039 0.000 0.994 256 E CA 1.537 57.934 56.400 -0.005 0.000 0.801 256 E CB 0.098 29.839 29.700 0.069 0.000 0.743 256 E HN 0.327 nan 8.360 nan 0.000 0.453 257 K N -1.138 119.204 120.400 -0.098 0.000 2.137 257 K HA -0.094 4.226 4.320 0.000 0.000 0.202 257 K C 1.106 177.458 176.600 -0.414 0.000 1.052 257 K CA 1.094 57.187 56.287 -0.323 0.000 0.961 257 K CB 0.125 32.309 32.500 -0.527 0.000 0.741 257 K HN 0.169 nan 8.250 nan 0.000 0.452 258 Y N -0.513 119.836 120.300 0.082 0.000 2.430 258 Y HA 0.292 4.842 4.550 0.000 0.000 0.248 258 Y C 1.045 176.966 175.900 0.036 0.000 1.108 258 Y CA 0.068 58.222 58.100 0.090 0.000 1.264 258 Y CB 0.886 39.449 38.460 0.171 0.000 1.172 258 Y HN 0.269 nan 8.280 nan 0.000 0.520 259 G N 1.066 109.946 108.800 0.134 0.000 2.575 259 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 259 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 259 G C 0.469 175.366 174.900 -0.006 0.000 1.264 259 G CA 0.597 45.725 45.100 0.047 0.000 0.935 259 G HN 0.354 nan 8.290 nan 0.000 0.568 260 Q N -0.581 119.180 119.800 -0.065 0.000 2.211 260 Q HA 0.239 4.579 4.340 0.000 0.000 0.242 260 Q C 0.838 176.734 176.000 -0.174 0.000 0.825 260 Q CA 0.228 55.942 55.803 -0.147 0.000 0.951 260 Q CB 0.747 29.411 28.738 -0.123 0.000 1.130 260 Q HN 0.667 nan 8.270 nan 0.000 0.496 261 D N 0.000 120.332 120.400 -0.113 0.000 6.856 261 D HA 0.000 4.640 4.640 0.000 0.000 0.175 261 D CA 0.000 53.938 54.000 -0.102 0.000 0.868 261 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683