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 2hrz_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHSSGRENL YFQGXHIAII GAAGXVGRKL TQRLVKDGSL GGKPVEKFTL DATA SEQUENCE IDVFQPEAPA GFSGAVDARA ADLSAPGEAE KLVEARPDVI FHLAAIVSGE DATA SEQUENCE AELDFDKGYR INLDGTRYLF DAIRIANGKD GYKPRVVFTS SIAVFGAPLP DATA SEQUENCE YPIPDEFHTT PLTSYGTQKA ICELLLSDYS RRGFFDGIGI RLPTICIRPG DATA SEQUENCE KPNAAASGFF SNILREPLVG QEAVLPVPES IRHWHASPRS AVGFLIHGAX DATA SEQUENCE IDVEKVGPRR NLSXPGLSAT VGEQIEALRK VAGEKAVALI RREPNEXIXR DATA SEQUENCE XCEGWAPGFE AKRARELGFT AESSFEEIIQ VHIEDELGGS LK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.103 175.328 -0.375 0.000 0.993 -5 H CA 0.000 55.888 56.048 -0.266 0.000 1.023 -5 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 -4 H N -1.322 117.744 119.070 -0.006 0.000 2.926 -4 H HA 0.047 4.604 4.556 0.001 0.000 0.249 -4 H C -0.124 175.209 175.328 0.008 0.000 0.963 -4 H CA 0.345 56.366 56.048 -0.044 0.000 1.158 -4 H CB 0.454 30.232 29.762 0.026 0.000 1.445 -4 H HN 0.656 nan 8.280 nan 0.000 0.452 -3 H N 1.664 120.817 119.070 0.138 0.000 2.620 -3 H HA 0.414 4.970 4.556 0.001 0.000 0.313 -3 H C -0.597 174.803 175.328 0.121 0.000 1.075 -3 H CA -0.193 55.923 56.048 0.114 0.000 1.397 -3 H CB 0.712 30.543 29.762 0.116 0.000 1.446 -3 H HN -0.061 nan 8.280 nan 0.000 0.493 -2 S N 2.335 117.775 115.700 -0.432 0.000 2.536 -2 S HA 0.262 4.732 4.470 0.001 0.000 0.298 -2 S C 0.259 174.529 174.600 -0.550 0.000 1.083 -2 S CA -0.329 57.628 58.200 -0.404 0.000 0.995 -2 S CB 1.613 64.723 63.200 -0.150 0.000 1.058 -2 S HN 0.780 nan 8.310 nan 0.000 0.488 -1 S N 0.090 115.585 115.700 -0.343 0.000 2.603 -1 S HA 0.619 5.089 4.470 0.001 0.000 0.232 -1 S C 0.630 175.199 174.600 -0.052 0.000 1.016 -1 S CA 0.039 58.150 58.200 -0.147 0.000 0.976 -1 S CB 0.378 63.549 63.200 -0.050 0.000 0.921 -1 S HN 1.149 nan 8.310 nan 0.000 0.516 0 G N 0.829 109.594 108.800 -0.058 0.000 2.323 0 G HA2 0.379 4.339 3.960 0.001 0.000 0.291 0 G HA3 0.379 4.339 3.960 0.001 0.000 0.291 0 G C -1.555 173.331 174.900 -0.023 0.000 1.278 0 G CA -1.251 43.834 45.100 -0.024 0.000 0.860 0 G HN 0.224 nan 8.290 nan 0.000 0.504 1 R N 0.113 120.607 120.500 -0.010 0.000 2.583 1 R HA 0.258 4.598 4.340 0.001 0.000 0.274 1 R C 0.845 177.130 176.300 -0.024 0.000 0.998 1 R CA 0.939 57.034 56.100 -0.008 0.000 1.081 1 R CB 0.374 30.676 30.300 0.004 0.000 0.940 1 R HN 0.683 nan 8.270 nan 0.000 0.413 2 E N 0.822 121.007 120.200 -0.025 0.000 2.414 2 E HA 0.055 4.406 4.350 0.001 0.000 0.208 2 E C -0.378 176.189 176.600 -0.055 0.000 0.820 2 E CA -0.132 56.250 56.400 -0.030 0.000 1.143 2 E CB 0.416 30.114 29.700 -0.005 0.000 1.150 2 E HN 0.484 nan 8.360 nan 0.000 0.540 3 N N 2.355 121.019 118.700 -0.060 0.000 2.470 3 N HA 0.048 4.788 4.740 0.001 0.000 0.268 3 N C 1.001 176.377 175.510 -0.224 0.000 1.136 3 N CA 0.080 53.072 53.050 -0.096 0.000 0.961 3 N CB 1.170 39.627 38.487 -0.051 0.000 1.067 3 N HN 0.034 nan 8.380 nan 0.000 0.468 4 L N 1.406 122.440 121.223 -0.316 0.000 2.079 4 L HA -0.123 4.218 4.340 0.001 0.000 0.210 4 L C 0.052 176.461 176.870 -0.769 0.000 1.081 4 L CA 1.691 56.169 54.840 -0.602 0.000 0.752 4 L CB -0.430 41.071 42.059 -0.929 0.000 0.896 4 L HN 0.503 nan 8.230 nan 0.000 0.433 5 Y N -2.236 117.889 120.300 -0.292 0.000 2.468 5 Y HA 0.443 4.993 4.550 0.001 0.000 0.342 5 Y C 0.451 176.136 175.900 -0.359 0.000 1.021 5 Y CA -1.450 56.441 58.100 -0.349 0.000 1.079 5 Y CB 0.945 39.322 38.460 -0.138 0.000 1.226 5 Y HN -0.225 nan 8.280 nan 0.000 0.460 6 F N -0.413 119.649 119.950 0.188 0.000 2.181 6 F HA 0.250 4.777 4.527 0.001 0.000 0.285 6 F C 0.899 176.759 175.800 0.100 0.000 1.134 6 F CA -0.943 57.122 58.000 0.109 0.000 1.139 6 F CB 0.090 39.136 39.000 0.078 0.000 1.614 6 F HN 0.365 nan 8.300 nan 0.000 0.519 7 Q N 0.186 120.156 119.800 0.284 0.000 2.432 7 Q HA 0.290 4.630 4.340 0.001 0.000 0.264 7 Q C 0.332 176.415 176.000 0.138 0.000 1.035 7 Q CA -0.007 55.891 55.803 0.157 0.000 0.908 7 Q CB 0.751 29.558 28.738 0.116 0.000 1.280 7 Q HN 0.830 nan 8.270 nan 0.000 0.455 11 I N 4.260 124.913 120.570 0.137 0.000 2.359 11 I HA 0.513 4.684 4.170 0.001 0.000 0.294 11 I C 0.180 176.426 176.117 0.216 0.000 0.987 11 I CA -0.490 60.878 61.300 0.113 0.000 1.225 11 I CB 1.518 39.609 38.000 0.152 0.000 1.366 11 I HN 0.592 nan 8.210 nan 0.000 0.466 12 A N 7.852 130.749 122.820 0.129 0.000 2.317 12 A HA 0.833 5.153 4.320 0.001 0.000 0.327 12 A C -0.645 177.116 177.584 0.295 0.000 1.178 12 A CA -0.470 51.679 52.037 0.188 0.000 0.817 12 A CB 0.731 19.764 19.000 0.055 0.000 1.189 12 A HN 0.676 nan 8.150 nan 0.000 0.489 13 I N 3.154 123.892 120.570 0.279 0.000 2.439 13 I HA 0.316 4.486 4.170 0.001 0.000 0.285 13 I C -0.868 175.360 176.117 0.185 0.000 1.021 13 I CA -0.205 61.254 61.300 0.264 0.000 1.091 13 I CB 1.636 39.742 38.000 0.175 0.000 1.242 13 I HN 0.500 nan 8.210 nan 0.000 0.439 14 I N 5.434 126.129 120.570 0.208 0.000 2.331 14 I HA 0.465 4.635 4.170 0.001 0.000 0.292 14 I C 1.086 177.317 176.117 0.189 0.000 0.998 14 I CA -0.158 61.254 61.300 0.188 0.000 1.267 14 I CB 1.351 39.472 38.000 0.202 0.000 1.386 14 I HN 0.898 nan 8.210 nan 0.000 0.476 15 G N 4.201 113.083 108.800 0.135 0.000 2.142 15 G HA2 -0.248 3.713 3.960 0.001 0.000 0.225 15 G HA3 -0.248 3.713 3.960 0.001 0.000 0.225 15 G C 0.911 175.850 174.900 0.064 0.000 1.015 15 G CA 0.174 45.332 45.100 0.097 0.000 0.716 15 G HN 0.887 nan 8.290 nan 0.000 0.508 16 A N -0.515 122.343 122.820 0.062 0.000 2.076 16 A HA 0.397 4.718 4.320 0.001 0.000 0.220 16 A C 2.528 180.118 177.584 0.011 0.000 1.160 16 A CA 2.213 54.262 52.037 0.020 0.000 0.653 16 A CB -0.289 18.718 19.000 0.011 0.000 0.801 16 A HN 1.849 nan 8.150 nan 0.000 0.455 17 A N -0.673 122.181 122.820 0.057 0.000 2.238 17 A HA 0.493 4.814 4.320 0.001 0.000 0.210 17 A C 1.424 179.037 177.584 0.048 0.000 1.179 17 A CA 0.670 52.761 52.037 0.090 0.000 0.827 17 A CB -0.663 18.475 19.000 0.229 0.000 0.856 17 A HN 0.651 nan 8.150 nan 0.000 0.488 21 G N 0.750 109.507 108.800 -0.072 0.000 2.440 21 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 21 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 21 G C 1.440 176.270 174.900 -0.116 0.000 1.154 21 G CA 1.479 46.528 45.100 -0.084 0.000 0.767 21 G HN 0.471 nan 8.290 nan 0.000 0.552 22 R N 0.229 120.673 120.500 -0.093 0.000 2.066 22 R HA 0.015 4.355 4.340 0.001 0.000 0.232 22 R C 2.678 178.902 176.300 -0.128 0.000 1.131 22 R CA 1.344 57.379 56.100 -0.108 0.000 0.955 22 R CB -0.252 30.005 30.300 -0.072 0.000 0.851 22 R HN 0.277 nan 8.270 nan 0.000 0.432 23 K N 0.499 120.832 120.400 -0.111 0.000 2.097 23 K HA -0.155 4.165 4.320 0.001 0.000 0.206 23 K C 2.065 178.582 176.600 -0.138 0.000 1.049 23 K CA 1.004 57.224 56.287 -0.113 0.000 0.933 23 K CB -0.234 32.206 32.500 -0.100 0.000 0.717 23 K HN 0.021 nan 8.250 nan 0.000 0.442 24 L N 1.330 122.452 121.223 -0.168 0.000 2.012 24 L HA -0.190 4.150 4.340 0.001 0.000 0.210 24 L C 1.971 178.710 176.870 -0.218 0.000 1.073 24 L CA 1.985 56.691 54.840 -0.223 0.000 0.748 24 L CB -0.880 40.981 42.059 -0.329 0.000 0.891 24 L HN 0.106 nan 8.230 nan 0.000 0.431 25 T N -0.742 113.659 114.554 -0.255 0.000 2.684 25 T HA -0.244 4.106 4.350 0.001 0.000 0.267 25 T C 1.837 176.358 174.700 -0.297 0.000 1.036 25 T CA 1.877 63.745 62.100 -0.387 0.000 1.148 25 T CB -0.248 68.320 68.868 -0.500 0.000 0.863 25 T HN 0.472 nan 8.240 nan 0.000 0.436 26 Q N 0.233 119.912 119.800 -0.201 0.000 2.084 26 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 26 Q C 2.523 178.482 176.000 -0.068 0.000 0.978 26 Q CA 1.408 57.136 55.803 -0.124 0.000 0.844 26 Q CB -0.145 28.534 28.738 -0.099 0.000 0.898 26 Q HN 0.272 nan 8.270 nan 0.000 0.426 27 R N 0.850 121.307 120.500 -0.070 0.000 2.081 27 R HA -0.108 4.232 4.340 0.001 0.000 0.235 27 R C 1.847 178.155 176.300 0.014 0.000 1.131 27 R CA 1.330 57.409 56.100 -0.034 0.000 0.960 27 R CB -0.454 29.814 30.300 -0.055 0.000 0.856 27 R HN 0.228 nan 8.270 nan 0.000 0.436 28 L N -0.327 120.914 121.223 0.030 0.000 2.093 28 L HA -0.130 4.211 4.340 0.001 0.000 0.208 28 L C 2.308 179.286 176.870 0.181 0.000 1.085 28 L CA 0.975 55.896 54.840 0.135 0.000 0.755 28 L CB -0.410 41.802 42.059 0.255 0.000 0.904 28 L HN 0.061 nan 8.230 nan 0.000 0.435 29 V N 0.042 120.045 119.914 0.149 0.000 2.295 29 V HA -0.329 3.791 4.120 0.001 0.000 0.246 29 V C 2.553 178.735 176.094 0.147 0.000 1.049 29 V CA 1.989 64.399 62.300 0.184 0.000 1.024 29 V CB -0.499 31.387 31.823 0.105 0.000 0.648 29 V HN 0.412 nan 8.190 nan 0.000 0.447 30 K N -0.164 120.285 120.400 0.082 0.000 2.057 30 K HA -0.224 4.096 4.320 0.001 0.000 0.207 30 K C 1.831 178.474 176.600 0.072 0.000 1.049 30 K CA 1.958 58.283 56.287 0.063 0.000 0.931 30 K CB -0.206 32.312 32.500 0.030 0.000 0.714 30 K HN 0.438 nan 8.250 nan 0.000 0.440 31 D N -1.212 119.234 120.400 0.076 0.000 2.183 31 D HA -0.025 4.615 4.640 0.001 0.000 0.203 31 D C 1.376 177.735 176.300 0.100 0.000 0.969 31 D CA 1.390 55.439 54.000 0.082 0.000 0.842 31 D CB 0.087 40.936 40.800 0.082 0.000 0.957 31 D HN 0.531 nan 8.370 nan 0.000 0.484 32 G N 0.012 108.881 108.800 0.115 0.000 2.347 32 G HA2 -0.285 3.675 3.960 0.001 0.000 0.247 32 G HA3 -0.285 3.675 3.960 0.001 0.000 0.247 32 G C 0.524 175.465 174.900 0.068 0.000 1.037 32 G CA 0.984 46.147 45.100 0.104 0.000 0.622 32 G HN 0.721 nan 8.290 nan 0.000 0.521 33 S N -1.333 114.421 115.700 0.090 0.000 2.671 33 S HA 0.841 5.311 4.470 0.001 0.000 0.277 33 S C -1.416 173.257 174.600 0.121 0.000 1.165 33 S CA -0.226 58.028 58.200 0.089 0.000 0.822 33 S CB 2.588 65.871 63.200 0.137 0.000 1.150 33 S HN 1.622 nan 8.310 nan 0.000 0.479 34 L N 0.878 122.182 121.223 0.134 0.000 2.596 34 L HA 0.721 5.062 4.340 0.001 0.000 0.265 34 L C 0.584 177.549 176.870 0.158 0.000 0.962 34 L CA 0.180 55.106 54.840 0.144 0.000 0.891 34 L CB 1.381 43.532 42.059 0.154 0.000 1.248 34 L HN 1.009 nan 8.230 nan 0.000 0.410 35 G N 2.243 111.139 108.800 0.160 0.000 2.494 35 G HA2 0.109 4.069 3.960 0.001 0.000 0.216 35 G HA3 0.109 4.069 3.960 0.001 0.000 0.216 35 G C 0.803 175.808 174.900 0.176 0.000 1.140 35 G CA 0.633 45.821 45.100 0.147 0.000 0.801 35 G HN 0.837 nan 8.290 nan 0.000 0.536 36 G N -0.438 108.503 108.800 0.235 0.000 3.377 36 G HA2 0.306 4.266 3.960 0.001 0.000 0.257 36 G HA3 0.306 4.266 3.960 0.001 0.000 0.257 36 G C 0.330 175.422 174.900 0.319 0.000 1.038 36 G CA -0.352 44.877 45.100 0.216 0.000 0.809 36 G HN 0.258 nan 8.290 nan 0.000 0.526 37 K N 1.918 122.503 120.400 0.309 0.000 2.293 37 K HA 0.361 4.681 4.320 0.001 0.000 0.267 37 K C -2.720 173.940 176.600 0.100 0.000 1.010 37 K CA -1.923 54.510 56.287 0.242 0.000 0.875 37 K CB 2.197 34.830 32.500 0.222 0.000 1.106 37 K HN -0.057 nan 8.250 nan 0.000 0.450 38 P HA -0.056 nan 4.420 nan 0.000 0.266 38 P C -0.439 176.835 177.300 -0.044 0.000 1.195 38 P CA -0.289 62.713 63.100 -0.163 0.000 0.768 38 P CB 0.471 31.978 31.700 -0.322 0.000 0.838 39 V N 4.316 124.221 119.914 -0.015 0.000 2.397 39 V HA 0.017 4.138 4.120 0.001 0.000 0.262 39 V C 1.459 177.591 176.094 0.062 0.000 1.047 39 V CA 0.656 62.934 62.300 -0.038 0.000 1.003 39 V CB -0.269 31.453 31.823 -0.168 0.000 1.037 39 V HN 0.595 nan 8.190 nan 0.000 0.480 40 E N 3.285 123.498 120.200 0.021 0.000 2.340 40 E HA 0.108 4.458 4.350 0.001 0.000 0.194 40 E C 0.679 177.333 176.600 0.091 0.000 0.996 40 E CA 0.278 56.697 56.400 0.031 0.000 0.869 40 E CB 0.672 30.369 29.700 -0.005 0.000 0.835 40 E HN 0.607 nan 8.360 nan 0.000 0.493 41 K N 0.264 120.691 120.400 0.044 0.000 2.542 41 K HA 0.303 4.623 4.320 0.001 0.000 0.259 41 K C -1.871 174.646 176.600 -0.138 0.000 0.932 41 K CA -0.457 55.838 56.287 0.012 0.000 0.820 41 K CB 1.206 33.558 32.500 -0.246 0.000 1.345 41 K HN -0.221 nan 8.250 nan 0.000 0.432 42 F N 1.362 121.381 119.950 0.115 0.000 2.458 42 F HA 0.353 4.881 4.527 0.001 0.000 0.336 42 F C 0.124 176.001 175.800 0.127 0.000 1.114 42 F CA -0.433 57.613 58.000 0.076 0.000 0.987 42 F CB 2.424 41.354 39.000 -0.115 0.000 1.130 42 F HN 0.278 nan 8.300 nan 0.000 0.458 43 T N 5.433 120.248 114.554 0.435 0.000 2.749 43 T HA 0.589 4.940 4.350 0.001 0.000 0.287 43 T C -0.395 174.451 174.700 0.244 0.000 0.970 43 T CA -0.451 61.841 62.100 0.320 0.000 0.980 43 T CB 0.297 69.389 68.868 0.375 0.000 0.924 43 T HN 0.307 nan 8.240 nan 0.000 0.456 44 L N 5.137 126.455 121.223 0.158 0.000 2.342 44 L HA 0.622 4.962 4.340 0.001 0.000 0.276 44 L C -0.632 176.282 176.870 0.073 0.000 0.997 44 L CA -0.690 54.207 54.840 0.095 0.000 0.838 44 L CB 1.213 43.285 42.059 0.022 0.000 1.224 44 L HN 0.509 nan 8.230 nan 0.000 0.416 45 I N 2.848 123.466 120.570 0.080 0.000 2.509 45 I HA 0.540 4.710 4.170 0.001 0.000 0.293 45 I C -0.818 175.342 176.117 0.073 0.000 1.020 45 I CA -0.270 61.071 61.300 0.067 0.000 1.088 45 I CB 2.255 40.297 38.000 0.071 0.000 1.267 45 I HN 0.544 nan 8.210 nan 0.000 0.430 46 D N 2.657 123.096 120.400 0.065 0.000 2.622 46 D HA 0.185 4.825 4.640 0.001 0.000 0.255 46 D C 0.528 176.878 176.300 0.084 0.000 1.246 46 D CA -0.411 53.642 54.000 0.088 0.000 0.795 46 D CB 2.557 43.423 40.800 0.109 0.000 1.369 46 D HN 0.304 nan 8.370 nan 0.000 0.425 47 V N -0.031 119.947 119.914 0.106 0.000 2.515 47 V HA 0.103 4.224 4.120 0.001 0.000 0.250 47 V C 1.081 177.258 176.094 0.138 0.000 1.058 47 V CA 0.876 63.239 62.300 0.105 0.000 1.064 47 V CB -0.652 31.234 31.823 0.104 0.000 0.675 47 V HN 0.352 nan 8.190 nan 0.000 0.461 48 F N 1.917 121.878 119.950 0.018 0.000 2.408 48 F HA 0.604 5.132 4.527 0.001 0.000 0.344 48 F C 0.395 176.201 175.800 0.010 0.000 1.112 48 F CA -1.692 56.315 58.000 0.012 0.000 1.096 48 F CB 1.092 40.097 39.000 0.007 0.000 1.129 48 F HN 0.089 nan 8.300 nan 0.000 0.486 49 Q N 7.632 127.028 119.800 -0.673 0.000 2.520 49 Q HA 0.081 4.421 4.340 0.001 0.000 0.320 49 Q C -2.468 173.390 176.000 -0.237 0.000 1.104 49 Q CA -0.717 54.819 55.803 -0.444 0.000 1.062 49 Q CB 0.040 28.480 28.738 -0.497 0.000 1.005 49 Q HN 0.240 nan 8.270 nan 0.000 0.390 50 P HA 0.061 nan 4.420 nan 0.000 0.275 50 P C -0.963 176.320 177.300 -0.028 0.000 1.228 50 P CA -0.084 63.014 63.100 -0.004 0.000 0.786 50 P CB 0.714 32.413 31.700 -0.002 0.000 0.927 51 E N 0.911 121.106 120.200 -0.009 0.000 2.313 51 E HA 0.389 4.740 4.350 0.001 0.000 0.276 51 E C 0.013 176.592 176.600 -0.036 0.000 1.031 51 E CA -0.736 55.654 56.400 -0.016 0.000 0.857 51 E CB 0.873 30.574 29.700 0.001 0.000 1.040 51 E HN 0.450 nan 8.360 nan 0.000 0.408 52 A N 5.254 128.064 122.820 -0.016 0.000 2.546 52 A HA 0.134 4.454 4.320 0.001 0.000 0.243 52 A C -1.864 175.708 177.584 -0.021 0.000 1.063 52 A CA -0.997 51.038 52.037 -0.004 0.000 0.757 52 A CB -0.454 18.576 19.000 0.049 0.000 0.991 52 A HN 0.363 nan 8.150 nan 0.000 0.503 53 P HA 0.324 nan 4.420 nan 0.000 0.271 53 P C -0.102 177.219 177.300 0.034 0.000 1.216 53 P CA 0.062 63.110 63.100 -0.086 0.000 0.771 53 P CB 0.807 32.354 31.700 -0.255 0.000 0.864 54 A N 2.329 125.163 122.820 0.022 0.000 2.407 54 A HA 0.480 4.801 4.320 0.001 0.000 0.248 54 A C 1.432 179.067 177.584 0.085 0.000 1.082 54 A CA 0.391 52.457 52.037 0.049 0.000 0.785 54 A CB -0.945 18.069 19.000 0.022 0.000 1.020 54 A HN 0.909 nan 8.150 nan 0.000 0.489 55 G N -0.259 108.596 108.800 0.092 0.000 2.153 55 G HA2 -0.227 3.734 3.960 0.001 0.000 0.252 55 G HA3 -0.227 3.734 3.960 0.001 0.000 0.252 55 G C -0.111 174.898 174.900 0.181 0.000 0.994 55 G CA 0.654 45.815 45.100 0.101 0.000 0.698 55 G HN 1.447 nan 8.290 nan 0.000 0.521 56 F N 1.734 121.710 119.950 0.043 0.000 2.436 56 F HA 0.614 5.142 4.527 0.001 0.000 0.340 56 F C 1.141 176.977 175.800 0.061 0.000 1.113 56 F CA -0.546 57.503 58.000 0.081 0.000 1.022 56 F CB 1.911 41.002 39.000 0.151 0.000 1.128 56 F HN 0.195 nan 8.300 nan 0.000 0.466 57 S N 2.509 117.816 115.700 -0.654 0.000 2.523 57 S HA 0.365 4.836 4.470 0.001 0.000 0.217 57 S C 0.862 175.076 174.600 -0.644 0.000 0.996 57 S CA 0.074 57.990 58.200 -0.474 0.000 0.921 57 S CB -0.314 62.723 63.200 -0.272 0.000 0.829 57 S HN 0.775 nan 8.310 nan 0.000 0.495 58 G N 1.328 109.303 108.800 -1.374 0.000 2.535 58 G HA2 0.597 4.557 3.960 0.001 0.000 0.282 58 G HA3 0.597 4.557 3.960 0.001 0.000 0.282 58 G C 0.067 174.832 174.900 -0.225 0.000 1.350 58 G CA -0.457 44.167 45.100 -0.794 0.000 1.039 58 G HN 0.650 nan 8.290 nan 0.000 0.509 59 A N -1.462 121.369 122.820 0.019 0.000 2.462 59 A HA 0.513 4.833 4.320 0.001 0.000 0.243 59 A C -0.290 177.463 177.584 0.282 0.000 1.076 59 A CA -0.019 52.075 52.037 0.094 0.000 0.773 59 A CB 0.428 19.427 19.000 -0.001 0.000 1.010 59 A HN 0.927 nan 8.150 nan 0.000 0.493 60 V N 2.796 122.836 119.914 0.210 0.000 2.577 60 V HA 0.397 4.517 4.120 0.001 0.000 0.303 60 V C -1.041 175.129 176.094 0.127 0.000 1.042 60 V CA -0.576 61.865 62.300 0.236 0.000 0.872 60 V CB 2.017 33.995 31.823 0.258 0.000 0.998 60 V HN 0.942 nan 8.190 nan 0.000 0.423 61 D N 3.887 124.361 120.400 0.123 0.000 2.408 61 D HA 0.610 5.250 4.640 0.001 0.000 0.261 61 D C -0.343 176.010 176.300 0.089 0.000 1.190 61 D CA -0.098 53.953 54.000 0.085 0.000 0.910 61 D CB 1.516 42.362 40.800 0.076 0.000 1.097 61 D HN 0.757 nan 8.370 nan 0.000 0.522 62 A N 4.383 127.239 122.820 0.060 0.000 2.273 62 A HA 0.800 5.120 4.320 0.001 0.000 0.315 62 A C -0.093 177.499 177.584 0.012 0.000 1.256 62 A CA -0.734 51.325 52.037 0.036 0.000 0.851 62 A CB 0.643 19.654 19.000 0.018 0.000 1.172 62 A HN 0.591 nan 8.150 nan 0.000 0.508 63 R N 1.221 121.727 120.500 0.010 0.000 2.710 63 R HA 0.776 5.116 4.340 0.001 0.000 0.270 63 R C -0.760 175.531 176.300 -0.015 0.000 1.021 63 R CA -0.619 55.476 56.100 -0.008 0.000 0.889 63 R CB 1.605 31.909 30.300 0.006 0.000 1.243 63 R HN 0.806 nan 8.270 nan 0.000 0.464 64 A N 1.258 124.055 122.820 -0.038 0.000 2.309 64 A HA 0.739 5.060 4.320 0.001 0.000 0.290 64 A C -0.431 177.152 177.584 -0.002 0.000 1.206 64 A CA 0.123 52.139 52.037 -0.035 0.000 0.850 64 A CB 0.424 19.377 19.000 -0.079 0.000 1.118 64 A HN 1.017 nan 8.150 nan 0.000 0.523 65 A N 2.329 125.161 122.820 0.020 0.000 2.605 65 A HA 0.627 4.948 4.320 0.001 0.000 0.294 65 A C -1.678 175.932 177.584 0.044 0.000 1.062 65 A CA -0.548 51.507 52.037 0.030 0.000 0.682 65 A CB 1.293 20.311 19.000 0.029 0.000 1.278 65 A HN 0.715 nan 8.150 nan 0.000 0.410 66 D N 1.307 121.735 120.400 0.046 0.000 2.414 66 D HA 0.373 5.013 4.640 0.001 0.000 0.232 66 D C 0.799 177.133 176.300 0.057 0.000 1.070 66 D CA -0.515 53.519 54.000 0.055 0.000 0.839 66 D CB 1.412 42.246 40.800 0.057 0.000 1.079 66 D HN 0.334 nan 8.370 nan 0.000 0.521 67 L N 3.826 125.080 121.223 0.052 0.000 2.189 67 L HA -0.172 4.168 4.340 0.001 0.000 0.214 67 L C 1.975 178.905 176.870 0.099 0.000 1.097 67 L CA 2.201 57.065 54.840 0.040 0.000 0.764 67 L CB -0.469 41.580 42.059 -0.018 0.000 0.900 67 L HN 0.537 nan 8.230 nan 0.000 0.436 68 S N -1.268 114.494 115.700 0.104 0.000 2.527 68 S HA 0.257 4.727 4.470 0.001 0.000 0.222 68 S C 1.115 175.858 174.600 0.238 0.000 0.985 68 S CA 0.019 58.332 58.200 0.189 0.000 0.921 68 S CB -0.580 62.667 63.200 0.078 0.000 0.772 68 S HN 0.409 nan 8.310 nan 0.000 0.529 69 A N 2.691 125.588 122.820 0.129 0.000 2.371 69 A HA 0.586 4.907 4.320 0.001 0.000 0.257 69 A C -2.496 175.111 177.584 0.038 0.000 1.089 69 A CA -1.662 50.423 52.037 0.080 0.000 0.794 69 A CB -0.501 18.530 19.000 0.052 0.000 1.029 69 A HN 0.267 nan 8.150 nan 0.000 0.488 70 P HA 0.179 nan 4.420 nan 0.000 0.260 70 P C 1.066 178.340 177.300 -0.043 0.000 1.172 70 P CA 2.091 65.159 63.100 -0.054 0.000 0.760 70 P CB 0.402 32.079 31.700 -0.039 0.000 0.773 71 G N 3.074 111.832 108.800 -0.070 0.000 2.234 71 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 71 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 71 G C 1.222 176.109 174.900 -0.021 0.000 0.987 71 G CA 0.065 45.137 45.100 -0.046 0.000 0.625 71 G HN 0.474 nan 8.290 nan 0.000 0.532 72 E N 0.451 120.649 120.200 -0.004 0.000 2.072 72 E HA 0.034 4.384 4.350 0.001 0.000 0.191 72 E C 2.914 179.523 176.600 0.016 0.000 0.985 72 E CA 1.490 57.898 56.400 0.014 0.000 0.801 72 E CB -0.672 29.046 29.700 0.030 0.000 0.750 72 E HN 0.846 nan 8.360 nan 0.000 0.452 73 A N 1.437 124.271 122.820 0.023 0.000 1.902 73 A HA -0.229 4.092 4.320 0.001 0.000 0.217 73 A C 2.060 179.655 177.584 0.017 0.000 1.181 73 A CA 1.856 53.909 52.037 0.026 0.000 0.623 73 A CB -0.492 18.547 19.000 0.065 0.000 0.818 73 A HN 0.166 nan 8.150 nan 0.000 0.443 74 E N -0.230 119.971 120.200 0.002 0.000 2.110 74 E HA -0.168 4.182 4.350 0.001 0.000 0.193 74 E C 2.021 178.616 176.600 -0.009 0.000 0.988 74 E CA 1.447 57.844 56.400 -0.005 0.000 0.804 74 E CB -0.156 29.533 29.700 -0.020 0.000 0.745 74 E HN 0.690 nan 8.360 nan 0.000 0.458 75 K N 0.527 120.924 120.400 -0.004 0.000 2.057 75 K HA -0.171 4.149 4.320 0.001 0.000 0.207 75 K C 2.082 178.686 176.600 0.008 0.000 1.049 75 K CA 0.948 57.236 56.287 0.000 0.000 0.931 75 K CB -0.118 32.386 32.500 0.006 0.000 0.714 75 K HN 0.085 nan 8.250 nan 0.000 0.440 76 L N 0.990 122.222 121.223 0.015 0.000 2.017 76 L HA -0.144 4.197 4.340 0.001 0.000 0.208 76 L C 2.027 178.898 176.870 0.001 0.000 1.073 76 L CA 1.490 56.344 54.840 0.024 0.000 0.745 76 L CB -0.480 41.593 42.059 0.025 0.000 0.894 76 L HN -0.007 nan 8.230 nan 0.000 0.432 77 V N -0.163 119.747 119.914 -0.007 0.000 2.490 77 V HA -0.208 3.913 4.120 0.001 0.000 0.250 77 V C 2.571 178.559 176.094 -0.175 0.000 1.061 77 V CA 1.498 63.767 62.300 -0.052 0.000 1.064 77 V CB -0.766 31.076 31.823 0.032 0.000 0.670 77 V HN 0.454 nan 8.190 nan 0.000 0.461 78 E N 0.472 120.613 120.200 -0.097 0.000 2.265 78 E HA -0.127 4.223 4.350 0.001 0.000 0.196 78 E C 2.179 178.724 176.600 -0.090 0.000 0.996 78 E CA 1.306 57.646 56.400 -0.100 0.000 0.832 78 E CB -0.338 29.332 29.700 -0.050 0.000 0.756 78 E HN 0.607 nan 8.360 nan 0.000 0.491 79 A N 0.642 123.437 122.820 -0.042 0.000 2.208 79 A HA -0.014 4.307 4.320 0.001 0.000 0.209 79 A C 0.470 178.077 177.584 0.038 0.000 1.161 79 A CA -0.085 51.982 52.037 0.050 0.000 0.782 79 A CB -0.023 19.079 19.000 0.169 0.000 0.816 79 A HN 0.025 nan 8.150 nan 0.000 0.477 80 R N -1.582 118.805 120.500 -0.190 0.000 3.264 80 R HA -0.120 4.221 4.340 0.001 0.000 0.251 80 R C -2.589 173.680 176.300 -0.051 0.000 0.971 80 R CA 0.855 56.740 56.100 -0.358 0.000 0.658 80 R CB -2.634 27.481 30.300 -0.308 0.000 1.095 80 R HN 0.470 nan 8.270 nan 0.000 0.443 81 P HA 0.021 nan 4.420 nan 0.000 0.268 81 P C 0.508 177.793 177.300 -0.026 0.000 1.205 81 P CA -0.038 62.773 63.100 -0.481 0.000 0.771 81 P CB 0.630 31.990 31.700 -0.566 0.000 0.858 82 D N 0.702 121.080 120.400 -0.037 0.000 2.149 82 D HA -0.004 4.637 4.640 0.001 0.000 0.201 82 D C 0.431 176.691 176.300 -0.067 0.000 0.972 82 D CA 1.350 55.359 54.000 0.014 0.000 0.835 82 D CB 0.336 41.157 40.800 0.036 0.000 0.966 82 D HN 0.154 nan 8.370 nan 0.000 0.476 83 V N 1.540 121.389 119.914 -0.109 0.000 2.638 83 V HA 0.366 4.486 4.120 0.001 0.000 0.306 83 V C -0.278 175.680 176.094 -0.226 0.000 1.052 83 V CA -0.673 61.499 62.300 -0.213 0.000 0.885 83 V CB 2.603 34.274 31.823 -0.253 0.000 0.999 83 V HN -0.096 nan 8.190 nan 0.000 0.424 84 I N 4.620 125.024 120.570 -0.276 0.000 2.382 84 I HA 0.445 4.615 4.170 0.001 0.000 0.286 84 I C -1.102 174.903 176.117 -0.187 0.000 1.002 84 I CA -0.222 60.989 61.300 -0.148 0.000 1.135 84 I CB 1.457 39.401 38.000 -0.093 0.000 1.288 84 I HN 0.427 nan 8.210 nan 0.000 0.448 85 F N 4.789 124.803 119.950 0.106 0.000 2.375 85 F HA 0.229 4.756 4.527 0.001 0.000 0.362 85 F C 0.786 176.704 175.800 0.196 0.000 1.129 85 F CA -0.339 57.744 58.000 0.138 0.000 1.154 85 F CB 0.218 39.286 39.000 0.114 0.000 1.205 85 F HN 0.455 nan 8.300 nan 0.000 0.513 86 H N 5.822 125.045 119.070 0.255 0.000 2.787 86 H HA 0.313 4.869 4.556 0.001 0.000 0.275 86 H C 0.264 175.691 175.328 0.165 0.000 1.183 86 H CA -0.284 55.901 56.048 0.228 0.000 1.290 86 H CB 0.559 30.498 29.762 0.296 0.000 1.438 86 H HN 0.736 nan 8.280 nan 0.000 0.487 87 L N 3.599 124.901 121.223 0.132 0.000 2.664 87 L HA 0.351 4.692 4.340 0.001 0.000 0.233 87 L C 1.108 177.930 176.870 -0.080 0.000 1.113 87 L CA -0.136 54.680 54.840 -0.040 0.000 0.896 87 L CB 0.298 42.375 42.059 0.029 0.000 1.163 87 L HN 0.439 nan 8.230 nan 0.000 0.497 88 A N 1.078 123.904 122.820 0.011 0.000 2.354 88 A HA 0.766 5.087 4.320 0.001 0.000 0.269 88 A C 0.063 177.643 177.584 -0.006 0.000 1.109 88 A CA 0.316 52.391 52.037 0.063 0.000 0.800 88 A CB 0.533 19.643 19.000 0.182 0.000 1.045 88 A HN 0.267 nan 8.150 nan 0.000 0.489 89 A N 1.347 124.185 122.820 0.030 0.000 2.590 89 A HA 0.539 4.860 4.320 0.001 0.000 0.294 89 A C -0.519 177.116 177.584 0.085 0.000 1.046 89 A CA -0.289 51.772 52.037 0.041 0.000 0.684 89 A CB 0.219 19.252 19.000 0.054 0.000 1.279 89 A HN 1.898 nan 8.150 nan 0.000 0.415 90 I N 0.550 121.172 120.570 0.087 0.000 2.428 90 I HA 0.671 4.841 4.170 0.001 0.000 0.289 90 I C 0.599 176.806 176.117 0.149 0.000 1.019 90 I CA -0.927 60.424 61.300 0.086 0.000 1.351 90 I CB 1.273 39.305 38.000 0.053 0.000 1.412 90 I HN 0.764 nan 8.210 nan 0.000 0.513 91 V N 2.627 122.574 119.914 0.055 0.000 3.139 91 V HA 0.080 4.201 4.120 0.001 0.000 0.307 91 V C 1.476 177.506 176.094 -0.106 0.000 1.095 91 V CA 0.436 62.690 62.300 -0.075 0.000 1.160 91 V CB 1.021 32.779 31.823 -0.108 0.000 1.003 91 V HN 1.057 nan 8.190 nan 0.000 0.489 92 S N 3.038 118.502 115.700 -0.393 0.000 2.374 92 S HA -0.108 4.362 4.470 0.001 0.000 0.227 92 S C 1.916 176.487 174.600 -0.047 0.000 1.037 92 S CA 2.166 60.226 58.200 -0.233 0.000 1.024 92 S CB -1.127 61.852 63.200 -0.368 0.000 0.861 92 S HN 1.372 nan 8.310 nan 0.000 0.456 93 G N 0.256 109.026 108.800 -0.050 0.000 2.440 93 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 93 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 93 G C 1.362 176.276 174.900 0.022 0.000 1.154 93 G CA 1.007 46.110 45.100 0.005 0.000 0.767 93 G HN 0.635 nan 8.290 nan 0.000 0.552 94 E N 0.103 120.312 120.200 0.015 0.000 2.046 94 E HA 0.055 4.406 4.350 0.001 0.000 0.190 94 E C 2.891 179.518 176.600 0.044 0.000 0.982 94 E CA 0.695 57.113 56.400 0.031 0.000 0.800 94 E CB -0.158 29.558 29.700 0.027 0.000 0.756 94 E HN 0.341 nan 8.360 nan 0.000 0.449 95 A N 0.883 123.730 122.820 0.045 0.000 1.940 95 A HA -0.234 4.087 4.320 0.001 0.000 0.219 95 A C 1.997 179.613 177.584 0.054 0.000 1.176 95 A CA 1.775 53.832 52.037 0.033 0.000 0.631 95 A CB -0.449 18.580 19.000 0.048 0.000 0.814 95 A HN 0.178 nan 8.150 nan 0.000 0.446 96 E N -0.052 120.191 120.200 0.071 0.000 2.072 96 E HA -0.039 4.312 4.350 0.001 0.000 0.191 96 E C 1.799 178.467 176.600 0.113 0.000 0.985 96 E CA 0.954 57.412 56.400 0.098 0.000 0.801 96 E CB -0.276 29.475 29.700 0.085 0.000 0.750 96 E HN 0.608 nan 8.360 nan 0.000 0.452 97 L N -0.102 121.175 121.223 0.090 0.000 2.313 97 L HA 0.032 4.373 4.340 0.001 0.000 0.214 97 L C 0.557 177.492 176.870 0.109 0.000 1.119 97 L CA 0.488 55.382 54.840 0.089 0.000 0.809 97 L CB 0.237 42.335 42.059 0.065 0.000 0.933 97 L HN 0.017 nan 8.230 nan 0.000 0.449 98 D N -0.943 119.526 120.400 0.116 0.000 2.404 98 D HA 0.036 4.677 4.640 0.001 0.000 0.267 98 D C 0.633 177.038 176.300 0.174 0.000 1.194 98 D CA -0.496 53.584 54.000 0.133 0.000 0.910 98 D CB 0.732 41.586 40.800 0.091 0.000 1.090 98 D HN 0.002 nan 8.370 nan 0.000 0.511 99 F N 2.866 122.879 119.950 0.105 0.000 2.065 99 F HA -0.261 4.267 4.527 0.001 0.000 0.298 99 F C 1.507 177.432 175.800 0.208 0.000 1.112 99 F CA 1.796 59.896 58.000 0.167 0.000 1.212 99 F CB 0.381 39.462 39.000 0.135 0.000 0.975 99 F HN 0.221 nan 8.300 nan 0.000 0.476 100 D N 0.241 120.854 120.400 0.356 0.000 2.117 100 D HA -0.195 4.445 4.640 0.001 0.000 0.197 100 D C 2.195 178.554 176.300 0.097 0.000 0.987 100 D CA 1.380 55.522 54.000 0.237 0.000 0.829 100 D CB -0.407 40.524 40.800 0.219 0.000 0.961 100 D HN 0.351 nan 8.370 nan 0.000 0.460 101 K N 0.341 120.788 120.400 0.079 0.000 2.057 101 K HA -0.076 4.244 4.320 0.001 0.000 0.206 101 K C 2.125 178.719 176.600 -0.009 0.000 1.050 101 K CA 1.344 57.657 56.287 0.043 0.000 0.935 101 K CB -0.294 32.236 32.500 0.050 0.000 0.715 101 K HN 0.097 nan 8.250 nan 0.000 0.439 102 G N 0.005 108.773 108.800 -0.053 0.000 2.459 102 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 102 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 102 G C 1.249 175.986 174.900 -0.271 0.000 1.183 102 G CA 1.019 46.026 45.100 -0.155 0.000 0.776 102 G HN 0.329 nan 8.290 nan 0.000 0.552 103 Y N 0.411 120.540 120.300 -0.285 0.000 2.224 103 Y HA -0.057 4.493 4.550 0.001 0.000 0.289 103 Y C 2.979 178.766 175.900 -0.188 0.000 1.146 103 Y CA 1.660 59.591 58.100 -0.282 0.000 1.182 103 Y CB -0.133 38.091 38.460 -0.393 0.000 0.983 103 Y HN 0.115 nan 8.280 nan 0.000 0.524 104 R N 0.441 120.944 120.500 0.005 0.000 2.070 104 R HA -0.174 4.167 4.340 0.001 0.000 0.233 104 R C 1.953 178.205 176.300 -0.080 0.000 1.137 104 R CA 2.171 58.257 56.100 -0.023 0.000 0.945 104 R CB -0.499 29.818 30.300 0.028 0.000 0.845 104 R HN 0.331 nan 8.270 nan 0.000 0.430 105 I N 0.795 121.329 120.570 -0.061 0.000 2.333 105 I HA -0.166 4.004 4.170 0.001 0.000 0.246 105 I C 1.495 177.564 176.117 -0.080 0.000 1.106 105 I CA 0.826 62.097 61.300 -0.048 0.000 1.411 105 I CB -0.164 37.833 38.000 -0.005 0.000 1.082 105 I HN 0.217 nan 8.210 nan 0.000 0.420 106 N N 0.070 118.689 118.700 -0.136 0.000 2.395 106 N HA -0.026 4.714 4.740 0.001 0.000 0.175 106 N C 1.494 176.879 175.510 -0.208 0.000 1.029 106 N CA 0.836 53.779 53.050 -0.178 0.000 0.897 106 N CB 0.206 38.526 38.487 -0.278 0.000 0.991 106 N HN 0.213 nan 8.380 nan 0.000 0.441 107 L N 0.565 121.652 121.223 -0.227 0.000 2.488 107 L HA 0.250 4.590 4.340 0.001 0.000 0.186 107 L C 1.161 177.854 176.870 -0.296 0.000 1.124 107 L CA 1.404 56.112 54.840 -0.220 0.000 0.838 107 L CB -0.706 41.291 42.059 -0.103 0.000 1.107 107 L HN -0.211 nan 8.230 nan 0.000 0.494 108 D N 0.201 120.411 120.400 -0.316 0.000 2.123 108 D HA -0.132 4.508 4.640 0.001 0.000 0.196 108 D C 2.032 177.735 176.300 -0.994 0.000 0.992 108 D CA 1.578 55.206 54.000 -0.620 0.000 0.833 108 D CB -0.543 39.944 40.800 -0.522 0.000 0.954 108 D HN 0.533 nan 8.370 nan 0.000 0.455 109 G N 0.012 108.462 108.800 -0.583 0.000 2.418 109 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 109 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 109 G C 1.715 176.400 174.900 -0.358 0.000 1.158 109 G CA 1.540 46.419 45.100 -0.368 0.000 0.771 109 G HN 0.244 nan 8.290 nan 0.000 0.545 110 T N 0.446 114.767 114.554 -0.387 0.000 2.708 110 T HA -0.104 4.246 4.350 0.001 0.000 0.266 110 T C 2.373 176.571 174.700 -0.838 0.000 1.037 110 T CA 1.453 63.181 62.100 -0.620 0.000 1.146 110 T CB -0.125 68.393 68.868 -0.583 0.000 0.865 110 T HN 0.329 nan 8.240 nan 0.000 0.435 111 R N 0.220 120.363 120.500 -0.596 0.000 2.083 111 R HA -0.137 4.203 4.340 0.001 0.000 0.237 111 R C 2.112 178.360 176.300 -0.085 0.000 1.137 111 R CA 1.603 57.491 56.100 -0.353 0.000 0.951 111 R CB -0.755 29.412 30.300 -0.222 0.000 0.851 111 R HN 0.378 nan 8.270 nan 0.000 0.434 112 Y N 0.379 120.600 120.300 -0.132 0.000 2.165 112 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 112 Y C 2.037 177.905 175.900 -0.053 0.000 1.155 112 Y CA 1.016 59.078 58.100 -0.063 0.000 1.164 112 Y CB -1.149 37.275 38.460 -0.060 0.000 0.978 112 Y HN 0.157 nan 8.280 nan 0.000 0.513 113 L N -0.896 120.336 121.223 0.015 0.000 2.012 113 L HA -0.206 4.135 4.340 0.001 0.000 0.210 113 L C 2.137 179.103 176.870 0.160 0.000 1.073 113 L CA 1.772 56.609 54.840 -0.006 0.000 0.748 113 L CB -1.016 40.925 42.059 -0.198 0.000 0.891 113 L HN -0.002 nan 8.230 nan 0.000 0.431 114 F N 0.295 120.181 119.950 -0.107 0.000 2.134 114 F HA -0.189 4.339 4.527 0.001 0.000 0.299 114 F C 2.519 178.456 175.800 0.229 0.000 1.097 114 F CA 1.254 59.228 58.000 -0.043 0.000 1.264 114 F CB -1.311 37.438 39.000 -0.419 0.000 1.001 114 F HN 0.239 nan 8.300 nan 0.000 0.479 115 D N -0.068 120.567 120.400 0.392 0.000 2.144 115 D HA -0.095 4.546 4.640 0.001 0.000 0.200 115 D C 2.360 178.770 176.300 0.184 0.000 0.978 115 D CA 1.301 55.493 54.000 0.320 0.000 0.833 115 D CB -0.350 40.599 40.800 0.249 0.000 0.961 115 D HN 0.197 nan 8.370 nan 0.000 0.470 116 A N 0.883 123.801 122.820 0.165 0.000 1.902 116 A HA -0.140 4.181 4.320 0.001 0.000 0.217 116 A C 2.370 180.048 177.584 0.157 0.000 1.181 116 A CA 0.860 52.966 52.037 0.115 0.000 0.623 116 A CB -0.682 18.370 19.000 0.087 0.000 0.818 116 A HN 0.184 nan 8.150 nan 0.000 0.443 117 I N -0.856 119.849 120.570 0.225 0.000 2.163 117 I HA -0.287 3.883 4.170 0.001 0.000 0.243 117 I C 2.699 178.969 176.117 0.255 0.000 1.085 117 I CA 1.841 63.323 61.300 0.304 0.000 1.347 117 I CB -0.380 37.780 38.000 0.267 0.000 1.044 117 I HN 0.401 nan 8.210 nan 0.000 0.408 118 R N 1.519 122.121 120.500 0.171 0.000 2.083 118 R HA -0.201 4.140 4.340 0.001 0.000 0.237 118 R C 2.329 178.518 176.300 -0.186 0.000 1.137 118 R CA 1.848 57.809 56.100 -0.232 0.000 0.951 118 R CB -0.330 29.612 30.300 -0.597 0.000 0.851 118 R HN 0.302 nan 8.270 nan 0.000 0.434 119 I N 0.765 121.295 120.570 -0.067 0.000 2.179 119 I HA -0.235 3.936 4.170 0.001 0.000 0.242 119 I C 2.614 178.746 176.117 0.025 0.000 1.088 119 I CA 1.307 62.584 61.300 -0.038 0.000 1.357 119 I CB -0.364 37.627 38.000 -0.015 0.000 1.051 119 I HN 0.336 nan 8.210 nan 0.000 0.409 120 A N 0.692 123.565 122.820 0.090 0.000 1.933 120 A HA -0.273 4.047 4.320 0.001 0.000 0.218 120 A C 2.188 179.885 177.584 0.188 0.000 1.175 120 A CA 2.071 54.189 52.037 0.136 0.000 0.628 120 A CB -0.971 18.139 19.000 0.183 0.000 0.814 120 A HN 0.554 nan 8.150 nan 0.000 0.444 121 N N 0.140 118.966 118.700 0.211 0.000 2.104 121 N HA -0.156 4.584 4.740 0.001 0.000 0.190 121 N C 1.924 177.518 175.510 0.139 0.000 1.024 121 N CA 1.747 54.916 53.050 0.198 0.000 0.853 121 N CB -0.434 38.199 38.487 0.244 0.000 1.008 121 N HN 0.384 nan 8.380 nan 0.000 0.424 122 G N 1.106 109.958 108.800 0.087 0.000 2.422 122 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 122 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 122 G C 1.689 176.620 174.900 0.052 0.000 1.146 122 G CA 0.806 45.942 45.100 0.060 0.000 0.769 122 G HN 0.394 nan 8.290 nan 0.000 0.547 123 K N 0.625 121.055 120.400 0.051 0.000 2.007 123 K HA -0.085 4.235 4.320 0.001 0.000 0.206 123 K C 1.248 177.877 176.600 0.047 0.000 1.047 123 K CA 1.723 58.034 56.287 0.039 0.000 0.937 123 K CB 0.089 32.607 32.500 0.030 0.000 0.718 123 K HN 0.421 nan 8.250 nan 0.000 0.438 124 D N -2.866 117.576 120.400 0.071 0.000 2.594 124 D HA 0.140 4.780 4.640 0.001 0.000 0.256 124 D C 0.574 176.933 176.300 0.098 0.000 1.393 124 D CA 0.388 54.431 54.000 0.071 0.000 0.797 124 D CB 0.608 41.440 40.800 0.053 0.000 1.110 124 D HN 0.354 nan 8.370 nan 0.000 0.495 125 G N 0.426 109.294 108.800 0.115 0.000 2.159 125 G HA2 -0.363 3.597 3.960 0.001 0.000 0.256 125 G HA3 -0.363 3.597 3.960 0.001 0.000 0.256 125 G C -0.018 174.973 174.900 0.152 0.000 0.977 125 G CA 0.070 45.237 45.100 0.111 0.000 0.652 125 G HN 0.471 nan 8.290 nan 0.000 0.531 126 Y N 1.390 121.721 120.300 0.052 0.000 2.865 126 Y HA 0.325 4.876 4.550 0.001 0.000 0.338 126 Y C 0.752 176.702 175.900 0.083 0.000 1.269 126 Y CA 0.698 58.831 58.100 0.055 0.000 1.585 126 Y CB 0.305 38.796 38.460 0.051 0.000 1.224 126 Y HN 0.236 nan 8.280 nan 0.000 0.554 127 K N 9.243 129.464 120.400 -0.298 0.000 2.895 127 K HA 0.318 4.638 4.320 0.001 0.000 0.191 127 K C -2.981 173.429 176.600 -0.317 0.000 1.117 127 K CA -1.669 54.464 56.287 -0.256 0.000 0.988 127 K CB 0.670 33.125 32.500 -0.076 0.000 1.181 127 K HN 0.412 nan 8.250 nan 0.000 0.598 128 P HA 0.154 nan 4.420 nan 0.000 0.276 128 P C -0.825 176.372 177.300 -0.171 0.000 1.252 128 P CA -0.648 62.239 63.100 -0.357 0.000 0.802 128 P CB 0.788 32.216 31.700 -0.453 0.000 1.035 129 R N 1.082 121.495 120.500 -0.145 0.000 2.401 129 R HA 0.325 4.665 4.340 0.001 0.000 0.299 129 R C -1.112 175.077 176.300 -0.186 0.000 1.064 129 R CA 0.056 56.081 56.100 -0.124 0.000 1.000 129 R CB -0.548 29.672 30.300 -0.134 0.000 0.973 129 R HN 0.222 nan 8.270 nan 0.000 0.438 130 V N 6.096 125.928 119.914 -0.137 0.000 2.407 130 V HA 0.340 4.461 4.120 0.001 0.000 0.291 130 V C -0.692 175.377 176.094 -0.041 0.000 1.018 130 V CA -0.863 61.328 62.300 -0.182 0.000 0.842 130 V CB 1.816 33.373 31.823 -0.443 0.000 0.996 130 V HN 0.543 nan 8.190 nan 0.000 0.426 131 V N 6.114 125.997 119.914 -0.051 0.000 2.328 131 V HA 0.428 4.548 4.120 0.001 0.000 0.278 131 V C -0.535 175.722 176.094 0.272 0.000 1.021 131 V CA -0.452 61.912 62.300 0.105 0.000 0.838 131 V CB 1.264 33.133 31.823 0.076 0.000 0.999 131 V HN 0.697 nan 8.190 nan 0.000 0.447 132 F N 4.746 124.772 119.950 0.127 0.000 2.427 132 F HA 0.568 5.095 4.527 0.001 0.000 0.346 132 F C 0.812 176.650 175.800 0.064 0.000 1.120 132 F CA -0.709 57.361 58.000 0.116 0.000 1.033 132 F CB 1.697 40.796 39.000 0.164 0.000 1.126 132 F HN 0.547 nan 8.300 nan 0.000 0.462 133 T N 2.788 116.956 114.554 -0.644 0.000 2.776 133 T HA 0.318 4.668 4.350 0.001 0.000 0.292 133 T C 0.358 174.392 174.700 -1.110 0.000 0.921 133 T CA -0.449 61.280 62.100 -0.619 0.000 1.038 133 T CB 0.664 69.332 68.868 -0.334 0.000 0.910 133 T HN 0.606 nan 8.240 nan 0.000 0.536 134 S N 2.774 118.065 115.700 -0.681 0.000 2.481 134 S HA 0.748 5.219 4.470 0.001 0.000 0.267 134 S C 0.119 174.606 174.600 -0.188 0.000 1.174 134 S CA -0.461 57.512 58.200 -0.378 0.000 1.027 134 S CB 0.870 64.042 63.200 -0.047 0.000 1.117 134 S HN 1.027 nan 8.310 nan 0.000 0.495 135 S N -1.394 114.270 115.700 -0.060 0.000 2.552 135 S HA 0.283 4.753 4.470 0.001 0.000 0.272 135 S C 0.527 175.184 174.600 0.095 0.000 1.150 135 S CA -0.249 57.973 58.200 0.037 0.000 0.849 135 S CB 0.514 63.816 63.200 0.170 0.000 1.113 135 S HN 0.784 nan 8.310 nan 0.000 0.458 136 I N 1.602 122.259 120.570 0.146 0.000 3.010 136 I HA 0.187 4.358 4.170 0.001 0.000 0.271 136 I C 1.845 178.214 176.117 0.420 0.000 1.293 136 I CA 1.368 62.865 61.300 0.329 0.000 1.452 136 I CB -0.498 37.684 38.000 0.303 0.000 1.082 136 I HN 0.538 nan 8.210 nan 0.000 0.484 137 A N 1.748 124.740 122.820 0.287 0.000 2.178 137 A HA -0.057 4.263 4.320 0.001 0.000 0.218 137 A C 2.343 180.037 177.584 0.183 0.000 1.157 137 A CA 1.560 53.767 52.037 0.283 0.000 0.689 137 A CB -0.936 18.277 19.000 0.355 0.000 0.787 137 A HN 0.579 nan 8.150 nan 0.000 0.465 138 V N -4.125 115.816 119.914 0.045 0.000 2.913 138 V HA 0.085 4.205 4.120 0.001 0.000 0.260 138 V C 0.719 176.624 176.094 -0.315 0.000 1.098 138 V CA 0.436 62.621 62.300 -0.193 0.000 1.121 138 V CB -1.275 30.331 31.823 -0.362 0.000 0.714 138 V HN 0.238 nan 8.190 nan 0.000 0.487 139 F N 1.283 121.360 119.950 0.211 0.000 2.399 139 F HA 0.815 5.342 4.527 0.001 0.000 0.334 139 F C 0.861 176.776 175.800 0.192 0.000 1.097 139 F CA -0.035 58.109 58.000 0.241 0.000 1.076 139 F CB 1.336 40.527 39.000 0.319 0.000 1.162 139 F HN 0.132 nan 8.300 nan 0.000 0.495 140 G N 0.547 109.549 108.800 0.336 0.000 2.620 140 G HA2 0.624 4.585 3.960 0.001 0.000 0.301 140 G HA3 0.624 4.585 3.960 0.001 0.000 0.301 140 G C -1.278 173.750 174.900 0.213 0.000 1.347 140 G CA -0.970 44.263 45.100 0.220 0.000 0.971 140 G HN 0.877 nan 8.290 nan 0.000 0.488 141 A N 2.058 124.965 122.820 0.144 0.000 2.520 141 A HA 0.577 4.897 4.320 0.001 0.000 0.235 141 A C -1.502 176.155 177.584 0.122 0.000 1.065 141 A CA -0.532 51.571 52.037 0.111 0.000 0.764 141 A CB -0.280 18.754 19.000 0.056 0.000 1.002 141 A HN 0.551 nan 8.150 nan 0.000 0.502 142 P HA 0.479 nan 4.420 nan 0.000 0.280 142 P C -1.176 176.199 177.300 0.125 0.000 1.244 142 P CA -0.006 63.157 63.100 0.106 0.000 0.784 142 P CB 0.782 32.539 31.700 0.096 0.000 0.913 143 L N 4.839 126.060 121.223 -0.003 0.000 2.365 143 L HA 0.489 4.830 4.340 0.001 0.000 0.273 143 L C -1.875 174.842 176.870 -0.254 0.000 1.000 143 L CA -2.116 52.602 54.840 -0.204 0.000 0.819 143 L CB 2.111 44.028 42.059 -0.236 0.000 1.284 143 L HN 0.317 nan 8.230 nan 0.000 0.418 144 P HA 0.099 nan 4.420 nan 0.000 0.274 144 P C -1.662 175.486 177.300 -0.253 0.000 1.246 144 P CA -0.246 62.687 63.100 -0.279 0.000 0.795 144 P CB 0.849 32.354 31.700 -0.324 0.000 1.006 145 Y N 2.681 122.822 120.300 -0.265 0.000 2.326 145 Y HA 0.441 4.991 4.550 0.001 0.000 0.331 145 Y C -2.317 173.463 175.900 -0.200 0.000 0.962 145 Y CA -2.582 55.362 58.100 -0.260 0.000 1.167 145 Y CB 0.737 39.097 38.460 -0.167 0.000 1.148 145 Y HN 0.291 nan 8.280 nan 0.000 0.463 146 P HA 0.439 nan 4.420 nan 0.000 0.281 146 P C -0.923 176.061 177.300 -0.526 0.000 1.264 146 P CA -0.439 62.296 63.100 -0.609 0.000 0.824 146 P CB 1.890 33.243 31.700 -0.580 0.000 1.092 147 I N 2.851 122.990 120.570 -0.718 0.000 2.352 147 I HA 0.198 4.368 4.170 0.001 0.000 0.290 147 I C -1.857 173.996 176.117 -0.439 0.000 1.036 147 I CA -2.114 58.704 61.300 -0.803 0.000 1.336 147 I CB 1.110 38.268 38.000 -1.403 0.000 1.407 147 I HN 0.234 nan 8.210 nan 0.000 0.497 148 P HA 0.095 nan 4.420 nan 0.000 0.274 148 P C -0.201 177.126 177.300 0.046 0.000 1.246 148 P CA -0.250 62.812 63.100 -0.063 0.000 0.795 148 P CB 0.987 32.685 31.700 -0.003 0.000 1.006 149 D N 0.572 121.009 120.400 0.062 0.000 2.182 149 D HA -0.149 4.491 4.640 0.001 0.000 0.201 149 D C 1.022 177.419 176.300 0.161 0.000 0.986 149 D CA 1.625 55.689 54.000 0.106 0.000 0.847 149 D CB -0.186 40.656 40.800 0.070 0.000 0.942 149 D HN 0.496 nan 8.370 nan 0.000 0.467 150 E N -0.706 119.580 120.200 0.143 0.000 2.437 150 E HA 0.089 4.439 4.350 0.001 0.000 0.189 150 E C -0.063 176.646 176.600 0.182 0.000 1.054 150 E CA -0.358 56.123 56.400 0.135 0.000 0.874 150 E CB -0.216 29.526 29.700 0.071 0.000 1.011 150 E HN 0.158 nan 8.360 nan 0.000 0.474 151 F N 3.141 123.171 119.950 0.133 0.000 2.495 151 F HA 0.079 4.606 4.527 0.001 0.000 0.365 151 F C 0.915 176.963 175.800 0.414 0.000 1.090 151 F CA -1.034 57.079 58.000 0.188 0.000 1.235 151 F CB 0.347 39.420 39.000 0.122 0.000 1.119 151 F HN 0.146 nan 8.300 nan 0.000 0.562 152 H N 1.399 120.266 119.070 -0.338 0.000 2.836 152 H HA 0.193 4.750 4.556 0.001 0.000 0.368 152 H C -0.154 175.186 175.328 0.021 0.000 1.164 152 H CA -0.952 55.004 56.048 -0.154 0.000 1.425 152 H CB -0.729 28.885 29.762 -0.247 0.000 1.414 152 H HN 0.515 nan 8.280 nan 0.000 0.614 153 T N -0.343 114.202 114.554 -0.015 0.000 2.747 153 T HA 0.353 4.704 4.350 0.001 0.000 0.301 153 T C 0.151 174.726 174.700 -0.208 0.000 0.952 153 T CA -0.501 61.470 62.100 -0.215 0.000 0.983 153 T CB -0.478 68.219 68.868 -0.284 0.000 0.930 153 T HN 0.818 nan 8.240 nan 0.000 0.494 154 T N 1.253 115.698 114.554 -0.183 0.000 3.466 154 T HA 0.416 4.767 4.350 0.001 0.000 0.297 154 T C -2.676 172.006 174.700 -0.029 0.000 1.640 154 T CA -1.754 60.246 62.100 -0.167 0.000 1.631 154 T CB 0.282 68.966 68.868 -0.307 0.000 0.928 154 T HN 0.423 nan 8.240 nan 0.000 0.688 155 P HA 0.264 nan 4.420 nan 0.000 0.271 155 P C 0.200 177.536 177.300 0.059 0.000 1.216 155 P CA -0.512 62.614 63.100 0.043 0.000 0.776 155 P CB 1.279 32.993 31.700 0.024 0.000 0.881 156 L N 1.468 122.743 121.223 0.087 0.000 2.791 156 L HA 0.189 4.530 4.340 0.001 0.000 0.239 156 L C 1.016 177.942 176.870 0.093 0.000 1.203 156 L CA 0.073 54.960 54.840 0.080 0.000 1.002 156 L CB -0.233 41.867 42.059 0.069 0.000 1.295 156 L HN 0.469 nan 8.230 nan 0.000 0.504 157 T N -6.386 108.232 114.554 0.107 0.000 2.906 157 T HA 0.327 4.678 4.350 0.001 0.000 0.295 157 T C 0.839 175.599 174.700 0.100 0.000 1.075 157 T CA -0.535 61.636 62.100 0.117 0.000 1.005 157 T CB 2.014 70.971 68.868 0.147 0.000 1.136 157 T HN -0.126 nan 8.240 nan 0.000 0.498 158 S N -0.104 115.648 115.700 0.086 0.000 2.383 158 S HA -0.061 4.409 4.470 0.001 0.000 0.227 158 S C 1.422 175.945 174.600 -0.129 0.000 1.026 158 S CA 0.963 59.149 58.200 -0.023 0.000 0.981 158 S CB -0.836 62.336 63.200 -0.047 0.000 0.818 158 S HN 0.721 nan 8.310 nan 0.000 0.472 159 Y N 2.415 122.631 120.300 -0.140 0.000 2.128 159 Y HA -0.153 4.397 4.550 0.001 0.000 0.284 159 Y C 2.433 178.275 175.900 -0.096 0.000 1.154 159 Y CA 1.553 59.574 58.100 -0.132 0.000 1.149 159 Y CB -0.901 37.521 38.460 -0.064 0.000 0.976 159 Y HN 0.246 nan 8.280 nan 0.000 0.505 160 G N -1.432 107.460 108.800 0.152 0.000 2.422 160 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 160 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 160 G C 1.618 176.487 174.900 -0.051 0.000 1.146 160 G CA 1.357 46.498 45.100 0.067 0.000 0.769 160 G HN 0.428 nan 8.290 nan 0.000 0.547 161 T N 0.931 115.456 114.554 -0.048 0.000 2.708 161 T HA -0.138 4.213 4.350 0.001 0.000 0.266 161 T C 2.481 177.113 174.700 -0.114 0.000 1.037 161 T CA 1.675 63.746 62.100 -0.048 0.000 1.146 161 T CB -0.242 68.641 68.868 0.026 0.000 0.865 161 T HN 0.359 nan 8.240 nan 0.000 0.435 162 Q N 0.535 120.183 119.800 -0.255 0.000 2.061 162 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 162 Q C 2.529 178.404 176.000 -0.210 0.000 0.984 162 Q CA 1.166 56.784 55.803 -0.308 0.000 0.846 162 Q CB -0.056 28.385 28.738 -0.494 0.000 0.902 162 Q HN 0.210 nan 8.270 nan 0.000 0.421 163 K N 0.319 120.577 120.400 -0.237 0.000 2.057 163 K HA -0.087 4.233 4.320 0.001 0.000 0.207 163 K C 2.038 178.635 176.600 -0.006 0.000 1.049 163 K CA 1.358 57.592 56.287 -0.089 0.000 0.931 163 K CB -0.600 31.792 32.500 -0.181 0.000 0.714 163 K HN 0.232 nan 8.250 nan 0.000 0.440 164 A N 1.188 123.971 122.820 -0.062 0.000 1.933 164 A HA -0.114 4.206 4.320 0.001 0.000 0.218 164 A C 2.312 179.880 177.584 -0.028 0.000 1.175 164 A CA 1.249 53.254 52.037 -0.053 0.000 0.628 164 A CB -0.545 18.404 19.000 -0.084 0.000 0.814 164 A HN 0.212 nan 8.150 nan 0.000 0.444 165 I N -0.833 119.715 120.570 -0.035 0.000 2.252 165 I HA -0.285 3.885 4.170 0.001 0.000 0.245 165 I C 2.462 178.552 176.117 -0.045 0.000 1.102 165 I CA 0.940 62.227 61.300 -0.022 0.000 1.385 165 I CB -0.433 37.561 38.000 -0.011 0.000 1.064 165 I HN 0.366 nan 8.210 nan 0.000 0.414 166 C N 0.772 120.009 119.300 -0.106 0.000 2.413 166 C HA -0.155 4.306 4.460 0.001 0.000 0.276 166 C C 2.653 177.564 174.990 -0.132 0.000 1.248 166 C CA 0.850 59.723 59.018 -0.242 0.000 1.742 166 C CB -1.067 26.376 27.740 -0.496 0.000 2.017 166 C HN 0.494 nan 8.230 nan 0.000 0.481 167 E N 0.561 120.756 120.200 -0.008 0.000 2.070 167 E HA -0.238 4.112 4.350 0.001 0.000 0.197 167 E C 2.045 178.676 176.600 0.052 0.000 1.004 167 E CA 1.281 57.722 56.400 0.068 0.000 0.805 167 E CB -0.296 29.453 29.700 0.081 0.000 0.744 167 E HN 0.636 nan 8.360 nan 0.000 0.451 168 L N 0.596 121.843 121.223 0.039 0.000 2.046 168 L HA -0.214 4.127 4.340 0.001 0.000 0.208 168 L C 2.523 179.445 176.870 0.086 0.000 1.077 168 L CA 0.887 55.758 54.840 0.050 0.000 0.747 168 L CB -0.349 41.735 42.059 0.042 0.000 0.896 168 L HN 0.160 nan 8.230 nan 0.000 0.432 169 L N -0.626 120.660 121.223 0.105 0.000 2.046 169 L HA -0.261 4.080 4.340 0.001 0.000 0.208 169 L C 2.562 179.507 176.870 0.126 0.000 1.077 169 L CA 1.186 56.131 54.840 0.174 0.000 0.747 169 L CB -0.471 41.673 42.059 0.142 0.000 0.896 169 L HN 0.280 nan 8.230 nan 0.000 0.432 170 L N -0.815 120.474 121.223 0.109 0.000 2.012 170 L HA -0.257 4.084 4.340 0.001 0.000 0.210 170 L C 2.675 179.510 176.870 -0.058 0.000 1.073 170 L CA 1.653 56.468 54.840 -0.041 0.000 0.748 170 L CB -0.137 41.957 42.059 0.058 0.000 0.891 170 L HN 0.174 nan 8.230 nan 0.000 0.431 171 S N -0.550 115.152 115.700 0.003 0.000 2.368 171 S HA -0.229 4.241 4.470 0.001 0.000 0.225 171 S C 1.530 176.099 174.600 -0.052 0.000 1.030 171 S CA 1.549 59.734 58.200 -0.024 0.000 0.999 171 S CB -0.385 62.818 63.200 0.004 0.000 0.844 171 S HN 0.588 nan 8.310 nan 0.000 0.459 172 D N -0.119 120.293 120.400 0.021 0.000 2.117 172 D HA -0.078 4.563 4.640 0.001 0.000 0.198 172 D C 1.607 177.872 176.300 -0.059 0.000 0.982 172 D CA 1.052 55.062 54.000 0.015 0.000 0.828 172 D CB -0.136 40.729 40.800 0.108 0.000 0.967 172 D HN 0.348 nan 8.370 nan 0.000 0.464 173 Y N 0.596 120.740 120.300 -0.261 0.000 2.224 173 Y HA -0.081 4.470 4.550 0.001 0.000 0.289 173 Y C 2.800 178.226 175.900 -0.790 0.000 1.146 173 Y CA 1.052 58.903 58.100 -0.415 0.000 1.182 173 Y CB -0.651 37.478 38.460 -0.552 0.000 0.983 173 Y HN -0.048 nan 8.280 nan 0.000 0.524 174 S N -0.349 114.994 115.700 -0.596 0.000 2.356 174 S HA -0.214 4.256 4.470 0.001 0.000 0.223 174 S C 2.136 176.513 174.600 -0.372 0.000 1.032 174 S CA 1.338 59.238 58.200 -0.501 0.000 1.005 174 S CB -0.298 62.730 63.200 -0.287 0.000 0.867 174 S HN 0.400 nan 8.310 nan 0.000 0.449 175 R N 1.227 121.548 120.500 -0.298 0.000 2.091 175 R HA -0.001 4.339 4.340 0.001 0.000 0.238 175 R C 1.951 178.039 176.300 -0.354 0.000 1.136 175 R CA 1.211 57.159 56.100 -0.254 0.000 0.959 175 R CB -0.073 30.118 30.300 -0.181 0.000 0.856 175 R HN 0.269 nan 8.270 nan 0.000 0.437 176 R N -0.853 119.324 120.500 -0.538 0.000 2.313 176 R HA 0.067 4.407 4.340 0.001 0.000 0.199 176 R C 0.768 176.487 176.300 -0.969 0.000 0.958 176 R CA 0.581 56.215 56.100 -0.777 0.000 1.047 176 R CB 0.413 30.110 30.300 -1.005 0.000 0.955 176 R HN 0.532 nan 8.270 nan 0.000 0.481 177 G N 0.576 108.944 108.800 -0.719 0.000 2.137 177 G HA2 -0.258 3.702 3.960 0.001 0.000 0.237 177 G HA3 -0.258 3.702 3.960 0.001 0.000 0.237 177 G C 0.358 175.047 174.900 -0.353 0.000 1.002 177 G CA -0.069 44.754 45.100 -0.461 0.000 0.702 177 G HN 0.269 nan 8.290 nan 0.000 0.515 178 F N -0.218 119.582 119.950 -0.250 0.000 2.293 178 F HA 0.407 4.934 4.527 0.001 0.000 0.297 178 F C 1.383 177.153 175.800 -0.050 0.000 1.089 178 F CA 0.712 58.623 58.000 -0.148 0.000 1.377 178 F CB -0.392 38.539 39.000 -0.114 0.000 1.051 178 F HN 0.427 nan 8.300 nan 0.000 0.511 179 F N -3.268 116.691 119.950 0.015 0.000 2.741 179 F HA 0.528 5.055 4.527 0.001 0.000 0.313 179 F C -1.343 174.380 175.800 -0.129 0.000 1.153 179 F CA -1.978 55.954 58.000 -0.112 0.000 0.931 179 F CB 0.608 39.512 39.000 -0.160 0.000 1.335 179 F HN -0.460 nan 8.300 nan 0.000 0.460 180 D N 1.408 121.903 120.400 0.158 0.000 2.479 180 D HA 0.412 5.053 4.640 0.001 0.000 0.218 180 D C 0.117 176.512 176.300 0.159 0.000 1.131 180 D CA 0.144 54.183 54.000 0.065 0.000 0.916 180 D CB 1.176 41.976 40.800 -0.000 0.000 1.022 180 D HN 0.976 nan 8.370 nan 0.000 0.515 181 G N 1.616 110.534 108.800 0.196 0.000 2.400 181 G HA2 0.549 4.509 3.960 0.001 0.000 0.301 181 G HA3 0.549 4.509 3.960 0.001 0.000 0.301 181 G C -0.322 174.654 174.900 0.126 0.000 1.154 181 G CA -0.354 44.887 45.100 0.234 0.000 0.852 181 G HN 0.337 nan 8.290 nan 0.000 0.511 182 I N 1.366 122.022 120.570 0.143 0.000 2.512 182 I HA 0.349 4.519 4.170 0.001 0.000 0.287 182 I C 0.461 176.691 176.117 0.189 0.000 1.069 182 I CA -0.529 60.858 61.300 0.145 0.000 1.056 182 I CB 1.458 39.550 38.000 0.154 0.000 1.229 182 I HN 0.587 nan 8.210 nan 0.000 0.429 183 G N 7.021 115.924 108.800 0.172 0.000 2.322 183 G HA2 0.606 4.566 3.960 0.001 0.000 0.309 183 G HA3 0.606 4.566 3.960 0.001 0.000 0.309 183 G C -0.484 174.450 174.900 0.057 0.000 1.121 183 G CA -0.277 44.949 45.100 0.210 0.000 0.886 183 G HN 0.359 nan 8.290 nan 0.000 0.447 184 I N 2.605 123.179 120.570 0.008 0.000 2.359 184 I HA 0.280 4.451 4.170 0.001 0.000 0.284 184 I C 0.290 176.315 176.117 -0.154 0.000 1.018 184 I CA -0.684 60.546 61.300 -0.117 0.000 1.173 184 I CB 1.420 39.405 38.000 -0.024 0.000 1.326 184 I HN 0.416 nan 8.210 nan 0.000 0.462 185 R N 6.240 126.624 120.500 -0.194 0.000 2.308 185 R HA 0.408 4.748 4.340 0.001 0.000 0.325 185 R C -0.322 175.876 176.300 -0.169 0.000 1.161 185 R CA -0.457 55.553 56.100 -0.150 0.000 1.022 185 R CB 0.391 30.621 30.300 -0.116 0.000 1.091 185 R HN 0.487 nan 8.270 nan 0.000 0.497 186 L N 5.297 126.464 121.223 -0.094 0.000 2.453 186 L HA 0.143 4.483 4.340 0.001 0.000 0.272 186 L C -1.818 175.049 176.870 -0.005 0.000 1.182 186 L CA -1.663 53.164 54.840 -0.022 0.000 0.858 186 L CB 0.272 42.340 42.059 0.015 0.000 1.120 186 L HN 0.234 nan 8.230 nan 0.000 0.474 187 P HA 0.086 nan 4.420 nan 0.000 0.277 187 P C -0.402 176.837 177.300 -0.100 0.000 1.276 187 P CA -0.541 62.538 63.100 -0.036 0.000 0.788 187 P CB 0.327 31.807 31.700 -0.366 0.000 1.114 188 T N 1.332 115.750 114.554 -0.226 0.000 2.902 188 T HA 0.100 4.450 4.350 0.001 0.000 0.301 188 T C 0.442 175.052 174.700 -0.151 0.000 1.012 188 T CA 0.270 62.239 62.100 -0.220 0.000 1.151 188 T CB -0.441 68.187 68.868 -0.401 0.000 0.946 188 T HN 0.092 nan 8.240 nan 0.000 0.542 189 I N 3.317 123.834 120.570 -0.089 0.000 2.379 189 I HA 0.245 4.416 4.170 0.001 0.000 0.290 189 I C 0.506 176.597 176.117 -0.043 0.000 1.063 189 I CA -0.422 60.833 61.300 -0.074 0.000 1.351 189 I CB 0.062 38.022 38.000 -0.067 0.000 1.410 189 I HN 0.658 nan 8.210 nan 0.000 0.505 190 C N 8.187 127.456 119.300 -0.051 0.000 2.551 190 C HA 0.553 5.014 4.460 0.001 0.000 0.332 190 C C -0.111 174.811 174.990 -0.112 0.000 1.139 190 C CA -0.641 58.352 59.018 -0.040 0.000 1.328 190 C CB 0.616 28.371 27.740 0.025 0.000 1.903 190 C HN 0.657 nan 8.230 nan 0.000 0.459 191 I N 5.261 125.773 120.570 -0.097 0.000 2.371 191 I HA 0.349 4.520 4.170 0.001 0.000 0.290 191 I C 0.746 176.819 176.117 -0.074 0.000 1.028 191 I CA 0.020 61.249 61.300 -0.119 0.000 1.345 191 I CB 0.601 38.402 38.000 -0.332 0.000 1.407 191 I HN 0.576 nan 8.210 nan 0.000 0.501 192 R N 7.989 128.453 120.500 -0.061 0.000 2.370 192 R HA 0.234 4.575 4.340 0.001 0.000 0.309 192 R C -2.359 173.935 176.300 -0.009 0.000 1.059 192 R CA -1.238 54.840 56.100 -0.035 0.000 0.981 192 R CB 0.468 30.743 30.300 -0.041 0.000 0.972 192 R HN 0.273 nan 8.270 nan 0.000 0.437 193 P HA 0.234 nan 4.420 nan 0.000 0.274 193 P C 0.117 177.438 177.300 0.035 0.000 1.237 193 P CA 0.119 63.274 63.100 0.091 0.000 0.793 193 P CB 1.199 32.937 31.700 0.063 0.000 0.977 194 G N 0.163 108.989 108.800 0.044 0.000 2.785 194 G HA2 -0.052 3.909 3.960 0.001 0.000 0.218 194 G HA3 -0.052 3.909 3.960 0.001 0.000 0.218 194 G C -1.208 173.696 174.900 0.007 0.000 1.251 194 G CA -0.294 44.812 45.100 0.010 0.000 1.129 194 G HN 0.783 nan 8.290 nan 0.000 0.573 195 K N 0.996 121.391 120.400 -0.008 0.000 2.385 195 K HA 0.672 4.992 4.320 0.001 0.000 0.248 195 K C -3.214 173.379 176.600 -0.013 0.000 0.955 195 K CA -1.937 54.344 56.287 -0.009 0.000 0.816 195 K CB 1.862 34.353 32.500 -0.015 0.000 1.250 195 K HN 0.294 nan 8.250 nan 0.000 0.434 196 P HA -0.020 nan 4.420 nan 0.000 0.258 196 P C -0.553 176.741 177.300 -0.010 0.000 1.187 196 P CA 0.089 63.185 63.100 -0.007 0.000 0.767 196 P CB 0.143 31.843 31.700 0.001 0.000 0.770 197 N N 2.488 121.179 118.700 -0.015 0.000 2.518 197 N HA 0.146 4.886 4.740 0.001 0.000 0.283 197 N C 0.636 176.144 175.510 -0.003 0.000 1.119 197 N CA -0.472 52.568 53.050 -0.017 0.000 0.983 197 N CB 1.322 39.791 38.487 -0.030 0.000 1.139 197 N HN 0.233 nan 8.380 nan 0.000 0.465 198 A N 1.683 124.504 122.820 0.002 0.000 2.209 198 A HA 0.207 4.527 4.320 0.001 0.000 0.212 198 A C 1.152 178.756 177.584 0.035 0.000 1.158 198 A CA 0.464 52.512 52.037 0.018 0.000 0.742 198 A CB -0.861 18.147 19.000 0.015 0.000 0.790 198 A HN 0.973 nan 8.150 nan 0.000 0.472 199 A N -0.506 122.328 122.820 0.022 0.000 2.565 199 A HA 0.384 4.705 4.320 0.001 0.000 0.237 199 A C 1.660 179.299 177.584 0.092 0.000 1.053 199 A CA 0.462 52.523 52.037 0.041 0.000 0.755 199 A CB -0.118 18.878 19.000 -0.007 0.000 0.980 199 A HN 1.342 nan 8.150 nan 0.000 0.506 200 A N 2.341 125.268 122.820 0.179 0.000 1.997 200 A HA -0.144 4.176 4.320 0.001 0.000 0.221 200 A C 2.205 180.017 177.584 0.381 0.000 1.172 200 A CA 2.430 54.650 52.037 0.305 0.000 0.645 200 A CB -0.834 18.414 19.000 0.414 0.000 0.813 200 A HN 1.778 nan 8.150 nan 0.000 0.454 201 S N -1.044 114.717 115.700 0.103 0.000 2.593 201 S HA 0.241 4.711 4.470 0.001 0.000 0.217 201 S C 1.710 176.101 174.600 -0.349 0.000 0.966 201 S CA 0.662 58.631 58.200 -0.384 0.000 0.914 201 S CB -0.418 62.274 63.200 -0.846 0.000 0.776 201 S HN 0.646 nan 8.310 nan 0.000 0.523 202 G N 2.287 111.023 108.800 -0.107 0.000 2.462 202 G HA2 -0.195 3.766 3.960 0.001 0.000 0.220 202 G HA3 -0.195 3.766 3.960 0.001 0.000 0.220 202 G C 1.102 175.938 174.900 -0.106 0.000 1.121 202 G CA 0.930 45.983 45.100 -0.079 0.000 0.758 202 G HN 0.760 nan 8.290 nan 0.000 0.559 203 F N -0.063 119.818 119.950 -0.114 0.000 2.202 203 F HA 0.040 4.568 4.527 0.001 0.000 0.301 203 F C 2.035 177.746 175.800 -0.148 0.000 1.082 203 F CA 0.491 58.395 58.000 -0.161 0.000 1.313 203 F CB -0.797 38.065 39.000 -0.231 0.000 1.024 203 F HN 0.052 nan 8.300 nan 0.000 0.495 204 F N 1.162 120.624 119.950 -0.812 0.000 2.161 204 F HA -0.175 4.352 4.527 0.001 0.000 0.300 204 F C 2.645 178.309 175.800 -0.227 0.000 1.089 204 F CA 1.780 59.489 58.000 -0.485 0.000 1.282 204 F CB -1.117 37.662 39.000 -0.368 0.000 1.010 204 F HN 0.063 nan 8.300 nan 0.000 0.485 205 S N -0.516 115.177 115.700 -0.011 0.000 2.404 205 S HA -0.080 4.391 4.470 0.001 0.000 0.223 205 S C 1.773 176.339 174.600 -0.056 0.000 1.040 205 S CA 0.526 58.701 58.200 -0.042 0.000 0.957 205 S CB -0.256 62.912 63.200 -0.054 0.000 0.826 205 S HN 0.302 nan 8.310 nan 0.000 0.491 206 N N 2.769 121.451 118.700 -0.030 0.000 2.094 206 N HA -0.119 4.621 4.740 0.001 0.000 0.191 206 N C 1.727 177.230 175.510 -0.012 0.000 1.023 206 N CA 1.481 54.524 53.050 -0.012 0.000 0.857 206 N CB -0.715 37.786 38.487 0.022 0.000 1.013 206 N HN 0.651 nan 8.380 nan 0.000 0.426 207 I N -2.328 118.244 120.570 0.003 0.000 2.916 207 I HA -0.051 4.119 4.170 0.001 0.000 0.267 207 I C 1.359 177.455 176.117 -0.035 0.000 1.263 207 I CA 0.972 62.269 61.300 -0.005 0.000 1.471 207 I CB -0.135 37.874 38.000 0.015 0.000 1.089 207 I HN -0.018 nan 8.210 nan 0.000 0.468 208 L N 0.094 121.282 121.223 -0.057 0.000 2.435 208 L HA 0.203 4.544 4.340 0.001 0.000 0.195 208 L C 2.748 179.564 176.870 -0.089 0.000 1.072 208 L CA 0.240 55.037 54.840 -0.072 0.000 0.833 208 L CB -0.627 41.382 42.059 -0.084 0.000 1.081 208 L HN 0.077 nan 8.230 nan 0.000 0.485 209 R N 0.972 121.388 120.500 -0.139 0.000 2.080 209 R HA -0.222 4.119 4.340 0.001 0.000 0.236 209 R C 2.118 178.409 176.300 -0.014 0.000 1.137 209 R CA 2.085 58.103 56.100 -0.138 0.000 0.943 209 R CB 0.026 30.245 30.300 -0.136 0.000 0.846 209 R HN 0.208 nan 8.270 nan 0.000 0.431 210 E N -0.431 119.761 120.200 -0.013 0.000 2.028 210 E HA -0.096 4.254 4.350 0.001 0.000 0.191 210 E C -0.896 175.709 176.600 0.008 0.000 0.988 210 E CA 1.520 57.922 56.400 0.004 0.000 0.799 210 E CB -0.879 28.821 29.700 0.000 0.000 0.755 210 E HN 0.385 nan 8.360 nan 0.000 0.447 211 P HA -0.165 nan 4.420 nan 0.000 0.216 211 P C 0.979 178.288 177.300 0.015 0.000 1.150 211 P CA 1.126 64.228 63.100 0.003 0.000 0.843 211 P CB 0.030 31.728 31.700 -0.005 0.000 0.787 212 L N -1.205 120.034 121.223 0.026 0.000 2.265 212 L HA -0.090 4.250 4.340 0.001 0.000 0.215 212 L C 1.560 178.459 176.870 0.048 0.000 1.117 212 L CA 1.038 55.909 54.840 0.050 0.000 0.782 212 L CB -0.660 41.459 42.059 0.100 0.000 0.914 212 L HN -0.019 nan 8.230 nan 0.000 0.441 213 V N -3.641 116.299 119.914 0.043 0.000 3.039 213 V HA 0.541 4.662 4.120 0.001 0.000 0.369 213 V C 1.123 177.227 176.094 0.017 0.000 1.344 213 V CA 0.084 62.402 62.300 0.030 0.000 1.270 213 V CB -0.368 31.475 31.823 0.034 0.000 1.284 213 V HN 0.405 nan 8.190 nan 0.000 0.518 214 G N 0.268 109.076 108.800 0.014 0.000 2.153 214 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 214 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 214 G C 0.050 174.953 174.900 0.005 0.000 0.994 214 G CA 0.786 45.890 45.100 0.008 0.000 0.698 214 G HN 0.713 nan 8.290 nan 0.000 0.521 215 Q N -0.183 119.621 119.800 0.006 0.000 2.257 215 Q HA 0.541 4.882 4.340 0.001 0.000 0.262 215 Q C 0.128 176.128 176.000 0.000 0.000 0.997 215 Q CA -0.705 55.100 55.803 0.003 0.000 0.873 215 Q CB 1.478 30.219 28.738 0.005 0.000 1.312 215 Q HN 0.538 nan 8.270 nan 0.000 0.450 216 E N 0.221 120.420 120.200 -0.002 0.000 2.374 216 E HA 0.517 4.867 4.350 0.001 0.000 0.260 216 E C -1.062 175.535 176.600 -0.005 0.000 1.101 216 E CA -0.367 56.030 56.400 -0.005 0.000 0.907 216 E CB 1.079 30.775 29.700 -0.007 0.000 1.014 216 E HN 0.553 nan 8.360 nan 0.000 0.427 217 A N 1.536 124.351 122.820 -0.007 0.000 2.549 217 A HA 0.459 4.779 4.320 0.001 0.000 0.297 217 A C -1.106 176.472 177.584 -0.011 0.000 1.061 217 A CA -0.679 51.355 52.037 -0.004 0.000 0.690 217 A CB 1.413 20.413 19.000 -0.000 0.000 1.287 217 A HN 0.329 nan 8.150 nan 0.000 0.402 218 V N 1.931 121.839 119.914 -0.010 0.000 2.465 218 V HA 0.397 4.518 4.120 0.001 0.000 0.279 218 V C -0.420 175.645 176.094 -0.048 0.000 1.045 218 V CA -0.332 61.949 62.300 -0.032 0.000 0.938 218 V CB 1.211 33.013 31.823 -0.036 0.000 0.986 218 V HN 0.756 nan 8.190 nan 0.000 0.467 219 L N 9.310 130.481 121.223 -0.088 0.000 2.277 219 L HA 0.591 4.931 4.340 0.001 0.000 0.284 219 L C -1.787 174.932 176.870 -0.252 0.000 1.028 219 L CA -1.439 53.302 54.840 -0.166 0.000 0.835 219 L CB 1.580 43.571 42.059 -0.113 0.000 1.215 219 L HN 0.389 nan 8.230 nan 0.000 0.425 220 P HA 0.074 nan 4.420 nan 0.000 0.261 220 P C -0.309 176.760 177.300 -0.386 0.000 1.268 220 P CA 0.367 63.247 63.100 -0.367 0.000 0.833 220 P CB 0.410 31.882 31.700 -0.380 0.000 1.231 221 V N -4.430 115.203 119.914 -0.469 0.000 3.102 221 V HA 0.761 4.882 4.120 0.001 0.000 0.312 221 V C -3.119 172.860 176.094 -0.192 0.000 1.135 221 V CA -3.039 59.064 62.300 -0.329 0.000 1.022 221 V CB 1.300 32.893 31.823 -0.385 0.000 1.056 221 V HN -0.318 nan 8.190 nan 0.000 0.436 222 P HA 0.366 nan 4.420 nan 0.000 0.274 222 P C 0.425 177.715 177.300 -0.017 0.000 1.246 222 P CA -0.227 62.840 63.100 -0.054 0.000 0.795 222 P CB 0.541 32.221 31.700 -0.034 0.000 1.006 223 E N 0.026 120.222 120.200 -0.007 0.000 2.268 223 E HA -0.131 4.219 4.350 0.001 0.000 0.195 223 E C 1.553 178.179 176.600 0.042 0.000 0.995 223 E CA 1.352 57.761 56.400 0.016 0.000 0.836 223 E CB -0.202 29.500 29.700 0.004 0.000 0.763 223 E HN 0.496 nan 8.360 nan 0.000 0.491 224 S N 0.577 116.300 115.700 0.037 0.000 2.481 224 S HA -0.040 4.431 4.470 0.001 0.000 0.231 224 S C 1.076 175.722 174.600 0.075 0.000 0.996 224 S CA -0.085 58.142 58.200 0.045 0.000 0.942 224 S CB -0.145 63.072 63.200 0.028 0.000 0.768 224 S HN -0.004 nan 8.310 nan 0.000 0.520 225 I N 3.113 123.752 120.570 0.115 0.000 2.741 225 I HA 0.131 4.302 4.170 0.001 0.000 0.288 225 I C 0.768 177.035 176.117 0.251 0.000 1.192 225 I CA 0.659 62.078 61.300 0.199 0.000 1.426 225 I CB -0.323 37.849 38.000 0.287 0.000 1.367 225 I HN 0.393 nan 8.210 nan 0.000 0.563 226 R N 5.558 126.181 120.500 0.204 0.000 2.494 226 R HA 0.519 4.859 4.340 0.001 0.000 0.305 226 R C -1.147 175.290 176.300 0.229 0.000 0.959 226 R CA -0.492 55.692 56.100 0.140 0.000 0.864 226 R CB 1.340 31.590 30.300 -0.084 0.000 1.159 226 R HN 0.704 nan 8.270 nan 0.000 0.446 227 H N 2.382 121.486 119.070 0.057 0.000 2.966 227 H HA 0.361 4.917 4.556 0.001 0.000 0.330 227 H C -1.959 173.273 175.328 -0.161 0.000 1.292 227 H CA -0.859 55.098 56.048 -0.151 0.000 1.127 227 H CB 1.620 31.015 29.762 -0.611 0.000 1.863 227 H HN 0.635 nan 8.280 nan 0.000 0.543 228 W N 4.362 124.969 121.300 -1.155 0.000 2.619 228 W HA 0.446 5.107 4.660 0.001 0.000 0.327 228 W C -1.623 174.351 176.519 -0.908 0.000 1.027 228 W CA -0.350 56.597 57.345 -0.663 0.000 1.233 228 W CB 1.046 30.360 29.460 -0.243 0.000 1.370 228 W HN 0.606 nan 8.180 nan 0.000 0.453 229 H N 3.556 122.181 119.070 -0.741 0.000 2.821 229 H HA 0.753 5.310 4.556 0.001 0.000 0.373 229 H C -0.923 174.017 175.328 -0.648 0.000 1.165 229 H CA -0.607 55.082 56.048 -0.598 0.000 1.154 229 H CB 2.189 31.729 29.762 -0.370 0.000 1.765 229 H HN 0.469 nan 8.280 nan 0.000 0.549 230 A N 1.220 123.857 122.820 -0.305 0.000 2.572 230 A HA 0.469 4.790 4.320 0.001 0.000 0.295 230 A C -0.167 177.281 177.584 -0.228 0.000 1.072 230 A CA -0.557 51.316 52.037 -0.273 0.000 0.691 230 A CB 1.400 20.312 19.000 -0.146 0.000 1.291 230 A HN 0.717 nan 8.150 nan 0.000 0.404 231 S N 1.389 116.939 115.700 -0.250 0.000 2.589 231 S HA 0.383 4.854 4.470 0.001 0.000 0.265 231 S C -1.820 172.665 174.600 -0.192 0.000 1.342 231 S CA -0.369 57.710 58.200 -0.201 0.000 1.005 231 S CB 0.402 63.488 63.200 -0.189 0.000 0.909 231 S HN 0.380 nan 8.310 nan 0.000 0.555 232 P HA -0.140 nan 4.420 nan 0.000 0.216 232 P C 1.743 178.938 177.300 -0.175 0.000 1.153 232 P CA 1.205 64.225 63.100 -0.132 0.000 0.858 232 P CB -0.035 31.615 31.700 -0.083 0.000 0.789 233 R N -0.310 120.090 120.500 -0.168 0.000 2.096 233 R HA -0.149 4.191 4.340 0.001 0.000 0.240 233 R C 2.209 178.343 176.300 -0.277 0.000 1.139 233 R CA 2.271 58.261 56.100 -0.182 0.000 0.952 233 R CB -0.778 29.433 30.300 -0.148 0.000 0.854 233 R HN 0.105 nan 8.270 nan 0.000 0.436 234 S N 0.169 115.646 115.700 -0.372 0.000 2.368 234 S HA -0.142 4.328 4.470 0.001 0.000 0.225 234 S C 1.961 175.883 174.600 -1.130 0.000 1.030 234 S CA 1.156 58.955 58.200 -0.669 0.000 0.999 234 S CB -0.257 62.580 63.200 -0.606 0.000 0.844 234 S HN 0.582 nan 8.310 nan 0.000 0.459 235 A N 1.230 123.619 122.820 -0.719 0.000 1.865 235 A HA -0.101 4.220 4.320 0.001 0.000 0.217 235 A C 2.355 179.785 177.584 -0.257 0.000 1.191 235 A CA 1.832 53.611 52.037 -0.430 0.000 0.623 235 A CB -1.091 17.820 19.000 -0.148 0.000 0.826 235 A HN 0.343 nan 8.150 nan 0.000 0.444 236 V N 0.002 119.781 119.914 -0.225 0.000 2.287 236 V HA -0.216 3.904 4.120 0.001 0.000 0.248 236 V C 2.848 178.884 176.094 -0.097 0.000 1.053 236 V CA 2.052 64.267 62.300 -0.143 0.000 1.027 236 V CB -1.593 30.145 31.823 -0.141 0.000 0.646 236 V HN 0.643 nan 8.190 nan 0.000 0.447 237 G N -0.383 108.311 108.800 -0.178 0.000 2.469 237 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 237 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 237 G C 1.384 176.366 174.900 0.137 0.000 1.136 237 G CA 1.064 46.115 45.100 -0.081 0.000 0.759 237 G HN 0.445 nan 8.290 nan 0.000 0.562 238 F N 0.812 120.868 119.950 0.177 0.000 2.134 238 F HA 0.058 4.585 4.527 0.001 0.000 0.299 238 F C 2.652 178.686 175.800 0.390 0.000 1.097 238 F CA 0.294 58.510 58.000 0.359 0.000 1.264 238 F CB -0.894 38.224 39.000 0.197 0.000 1.001 238 F HN 0.062 nan 8.300 nan 0.000 0.479 239 L N -0.664 120.817 121.223 0.430 0.000 2.027 239 L HA -0.205 4.136 4.340 0.001 0.000 0.206 239 L C 2.499 179.638 176.870 0.448 0.000 1.074 239 L CA 0.738 55.818 54.840 0.401 0.000 0.745 239 L CB -0.680 41.483 42.059 0.174 0.000 0.898 239 L HN 0.049 nan 8.230 nan 0.000 0.433 240 I N -0.457 120.282 120.570 0.282 0.000 2.163 240 I HA -0.357 3.813 4.170 0.001 0.000 0.243 240 I C 2.574 178.848 176.117 0.261 0.000 1.085 240 I CA 1.793 63.248 61.300 0.258 0.000 1.347 240 I CB -1.392 36.696 38.000 0.147 0.000 1.044 240 I HN 0.441 nan 8.210 nan 0.000 0.408 241 H N 0.906 120.068 119.070 0.153 0.000 2.357 241 H HA -0.109 4.447 4.556 0.001 0.000 0.301 241 H C 2.213 177.569 175.328 0.047 0.000 1.082 241 H CA 1.667 57.713 56.048 -0.003 0.000 1.342 241 H CB 0.121 29.741 29.762 -0.237 0.000 1.389 241 H HN 0.322 nan 8.280 nan 0.000 0.511 242 G N 0.696 109.699 108.800 0.338 0.000 2.432 242 G HA2 -0.087 3.873 3.960 0.001 0.000 0.219 242 G HA3 -0.087 3.873 3.960 0.001 0.000 0.219 242 G C 0.874 175.870 174.900 0.160 0.000 1.135 242 G CA 0.577 45.885 45.100 0.346 0.000 0.767 242 G HN 0.569 nan 8.290 nan 0.000 0.550 246 D N 5.648 126.005 120.400 -0.072 0.000 2.363 246 D HA 0.105 4.745 4.640 0.001 0.000 0.263 246 D C 1.283 177.574 176.300 -0.015 0.000 1.258 246 D CA 0.206 54.183 54.000 -0.037 0.000 0.907 246 D CB 1.457 42.240 40.800 -0.028 0.000 1.107 246 D HN 0.415 nan 8.370 nan 0.000 0.495 247 V N 2.321 122.227 119.914 -0.014 0.000 2.720 247 V HA -0.125 3.996 4.120 0.001 0.000 0.256 247 V C 1.639 177.730 176.094 -0.004 0.000 1.082 247 V CA 1.094 63.393 62.300 -0.002 0.000 1.101 247 V CB -0.317 31.499 31.823 -0.012 0.000 0.693 247 V HN 0.345 nan 8.190 nan 0.000 0.479 248 E N 1.157 121.349 120.200 -0.012 0.000 2.150 248 E HA -0.119 4.231 4.350 0.001 0.000 0.193 248 E C 2.177 178.778 176.600 0.002 0.000 0.985 248 E CA 1.276 57.669 56.400 -0.011 0.000 0.814 248 E CB -0.233 29.457 29.700 -0.017 0.000 0.752 248 E HN 0.703 nan 8.360 nan 0.000 0.466 249 K N 0.429 120.835 120.400 0.010 0.000 2.103 249 K HA -0.025 4.295 4.320 0.001 0.000 0.204 249 K C 2.211 178.837 176.600 0.043 0.000 1.052 249 K CA 0.762 57.064 56.287 0.025 0.000 0.945 249 K CB 0.038 32.554 32.500 0.028 0.000 0.722 249 K HN -0.029 nan 8.250 nan 0.000 0.443 250 V N 0.722 120.666 119.914 0.050 0.000 2.358 250 V HA -0.087 4.033 4.120 0.001 0.000 0.246 250 V C 1.278 177.398 176.094 0.042 0.000 1.047 250 V CA 1.373 63.714 62.300 0.068 0.000 1.035 250 V CB -1.043 30.831 31.823 0.084 0.000 0.658 250 V HN 0.658 nan 8.190 nan 0.000 0.452 251 G N 0.256 109.069 108.800 0.021 0.000 2.782 251 G HA2 -0.177 3.783 3.960 0.001 0.000 0.228 251 G HA3 -0.177 3.783 3.960 0.001 0.000 0.228 251 G C -1.463 173.437 174.900 -0.000 0.000 1.372 251 G CA -0.059 45.045 45.100 0.006 0.000 0.862 251 G HN 0.258 nan 8.290 nan 0.000 0.547 252 P HA -0.033 nan 4.420 nan 0.000 0.223 252 P C 0.794 178.091 177.300 -0.006 0.000 1.151 252 P CA 0.839 63.926 63.100 -0.021 0.000 0.787 252 P CB 0.078 31.761 31.700 -0.029 0.000 0.788 253 R N 1.031 121.538 120.500 0.011 0.000 2.893 253 R HA 0.173 4.513 4.340 0.001 0.000 0.243 253 R C 1.243 177.563 176.300 0.033 0.000 1.481 253 R CA -0.301 55.814 56.100 0.024 0.000 1.250 253 R CB 0.066 30.385 30.300 0.032 0.000 1.213 253 R HN -0.011 nan 8.270 nan 0.000 0.609 254 R N 0.718 121.237 120.500 0.032 0.000 2.299 254 R HA 0.047 4.387 4.340 0.001 0.000 0.197 254 R C -0.117 176.218 176.300 0.059 0.000 0.971 254 R CA 0.375 56.503 56.100 0.047 0.000 1.030 254 R CB 0.037 30.362 30.300 0.041 0.000 0.932 254 R HN 0.430 nan 8.270 nan 0.000 0.477 255 N N 1.299 120.031 118.700 0.054 0.000 2.425 255 N HA 0.249 4.989 4.740 0.001 0.000 0.268 255 N C -0.621 174.897 175.510 0.014 0.000 0.991 255 N CA -0.166 52.914 53.050 0.051 0.000 0.931 255 N CB 1.964 40.493 38.487 0.070 0.000 1.130 255 N HN -0.065 nan 8.380 nan 0.000 0.493 256 L N 1.394 122.584 121.223 -0.054 0.000 2.341 256 L HA 0.352 4.693 4.340 0.001 0.000 0.278 256 L C 0.713 177.464 176.870 -0.198 0.000 1.005 256 L CA -0.522 54.240 54.840 -0.130 0.000 0.818 256 L CB 1.745 43.654 42.059 -0.250 0.000 1.259 256 L HN 0.357 nan 8.230 nan 0.000 0.418 260 G N -0.906 107.737 108.800 -0.260 0.000 2.360 260 G HA2 0.486 4.446 3.960 0.001 0.000 0.276 260 G HA3 0.486 4.446 3.960 0.001 0.000 0.276 260 G C -2.646 171.719 174.900 -0.892 0.000 1.256 260 G CA -0.150 44.444 45.100 -0.843 0.000 0.890 260 G HN 0.750 nan 8.290 nan 0.000 0.486 261 L N 0.742 121.389 121.223 -0.961 0.000 2.409 261 L HA 0.831 5.171 4.340 0.001 0.000 0.272 261 L C 0.044 176.892 176.870 -0.036 0.000 0.980 261 L CA -0.571 54.075 54.840 -0.324 0.000 0.826 261 L CB 2.027 43.943 42.059 -0.240 0.000 1.268 261 L HN 0.711 nan 8.230 nan 0.000 0.407 262 S N 3.881 119.826 115.700 0.407 0.000 2.489 262 S HA 0.886 5.357 4.470 0.001 0.000 0.277 262 S C -0.372 174.417 174.600 0.316 0.000 1.230 262 S CA 0.175 58.657 58.200 0.469 0.000 1.053 262 S CB 0.235 63.762 63.200 0.545 0.000 0.955 262 S HN 1.057 nan 8.310 nan 0.000 0.488 263 A N 3.673 126.685 122.820 0.320 0.000 2.549 263 A HA 0.725 5.046 4.320 0.001 0.000 0.297 263 A C 0.080 177.787 177.584 0.205 0.000 1.061 263 A CA -0.759 51.446 52.037 0.281 0.000 0.690 263 A CB 1.184 20.447 19.000 0.437 0.000 1.287 263 A HN 0.871 nan 8.150 nan 0.000 0.402 264 T N -0.756 113.874 114.554 0.126 0.000 2.849 264 T HA 0.407 4.757 4.350 0.001 0.000 0.284 264 T C 1.235 175.986 174.700 0.085 0.000 1.004 264 T CA 0.089 62.259 62.100 0.116 0.000 1.021 264 T CB 0.801 69.713 68.868 0.073 0.000 1.013 264 T HN 0.722 nan 8.240 nan 0.000 0.527 265 V N 2.366 122.363 119.914 0.139 0.000 2.332 265 V HA -0.063 4.058 4.120 0.001 0.000 0.248 265 V C 2.925 179.014 176.094 -0.008 0.000 1.055 265 V CA 2.425 64.777 62.300 0.088 0.000 1.038 265 V CB -1.596 30.319 31.823 0.153 0.000 0.651 265 V HN 1.135 nan 8.190 nan 0.000 0.450 266 G N -0.638 108.168 108.800 0.011 0.000 2.469 266 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 266 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 266 G C 1.476 176.362 174.900 -0.024 0.000 1.150 266 G CA 1.061 46.158 45.100 -0.006 0.000 0.763 266 G HN 0.580 nan 8.290 nan 0.000 0.561 267 E N -0.005 120.183 120.200 -0.021 0.000 2.106 267 E HA -0.106 4.244 4.350 0.001 0.000 0.192 267 E C 2.709 179.249 176.600 -0.100 0.000 0.984 267 E CA 0.787 57.177 56.400 -0.016 0.000 0.806 267 E CB -0.106 29.621 29.700 0.045 0.000 0.750 267 E HN 0.539 nan 8.360 nan 0.000 0.458 268 Q N 0.370 119.995 119.800 -0.291 0.000 2.077 268 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 268 Q C 2.292 178.151 176.000 -0.235 0.000 0.989 268 Q CA 1.345 56.825 55.803 -0.540 0.000 0.853 268 Q CB -0.197 28.108 28.738 -0.723 0.000 0.907 268 Q HN 0.362 nan 8.270 nan 0.000 0.418 269 I N 0.393 120.878 120.570 -0.141 0.000 2.252 269 I HA -0.248 3.923 4.170 0.001 0.000 0.245 269 I C 2.434 178.527 176.117 -0.041 0.000 1.102 269 I CA 1.082 62.338 61.300 -0.074 0.000 1.385 269 I CB -0.200 37.771 38.000 -0.049 0.000 1.064 269 I HN 0.189 nan 8.210 nan 0.000 0.414 270 E N 1.649 121.831 120.200 -0.030 0.000 2.077 270 E HA -0.205 4.146 4.350 0.001 0.000 0.193 270 E C 2.100 178.704 176.600 0.007 0.000 0.989 270 E CA 1.715 58.112 56.400 -0.006 0.000 0.800 270 E CB -0.181 29.522 29.700 0.005 0.000 0.746 270 E HN 0.407 nan 8.360 nan 0.000 0.452 271 A N 0.495 123.322 122.820 0.013 0.000 1.902 271 A HA -0.138 4.183 4.320 0.001 0.000 0.217 271 A C 2.223 179.827 177.584 0.033 0.000 1.181 271 A CA 1.549 53.614 52.037 0.047 0.000 0.623 271 A CB -0.876 18.193 19.000 0.115 0.000 0.818 271 A HN 0.393 nan 8.150 nan 0.000 0.443 272 L N -0.156 121.072 121.223 0.007 0.000 2.042 272 L HA -0.142 4.198 4.340 0.001 0.000 0.210 272 L C 2.463 179.337 176.870 0.006 0.000 1.076 272 L CA 2.387 57.230 54.840 0.005 0.000 0.749 272 L CB -0.585 41.464 42.059 -0.017 0.000 0.893 272 L HN 0.479 nan 8.230 nan 0.000 0.432 273 R N -0.391 120.110 120.500 0.002 0.000 2.083 273 R HA -0.236 4.105 4.340 0.001 0.000 0.237 273 R C 2.478 178.783 176.300 0.009 0.000 1.137 273 R CA 2.027 58.129 56.100 0.003 0.000 0.951 273 R CB -0.270 30.030 30.300 0.001 0.000 0.851 273 R HN 0.380 nan 8.270 nan 0.000 0.434 274 K N -0.245 120.163 120.400 0.014 0.000 2.057 274 K HA -0.099 4.221 4.320 0.001 0.000 0.207 274 K C 1.758 178.368 176.600 0.017 0.000 1.049 274 K CA 1.628 57.925 56.287 0.017 0.000 0.931 274 K CB 0.176 32.689 32.500 0.022 0.000 0.714 274 K HN 0.107 nan 8.250 nan 0.000 0.440 275 V N -0.066 119.861 119.914 0.021 0.000 2.500 275 V HA 0.014 4.134 4.120 0.001 0.000 0.243 275 V C 1.952 178.058 176.094 0.019 0.000 1.039 275 V CA 1.658 63.972 62.300 0.023 0.000 1.053 275 V CB 0.454 32.296 31.823 0.032 0.000 0.695 275 V HN 0.453 nan 8.190 nan 0.000 0.463 276 A N -1.385 121.446 122.820 0.018 0.000 2.259 276 A HA 0.624 4.945 4.320 0.001 0.000 0.213 276 A C 1.138 178.728 177.584 0.010 0.000 1.209 276 A CA 0.815 52.861 52.037 0.016 0.000 0.910 276 A CB 0.330 19.341 19.000 0.019 0.000 0.946 276 A HN 1.123 nan 8.150 nan 0.000 0.497 277 G N -0.503 108.302 108.800 0.008 0.000 2.603 277 G HA2 -0.089 3.872 3.960 0.001 0.000 0.686 277 G HA3 -0.089 3.872 3.960 0.001 0.000 0.686 277 G C 0.131 175.033 174.900 0.002 0.000 1.286 277 G CA -0.015 45.088 45.100 0.005 0.000 0.871 277 G HN 0.053 nan 8.290 nan 0.000 0.568 278 E N 0.451 120.651 120.200 0.001 0.000 2.118 278 E HA -0.209 4.142 4.350 0.001 0.000 0.195 278 E C 2.475 179.074 176.600 -0.002 0.000 0.992 278 E CA 1.607 58.007 56.400 -0.001 0.000 0.804 278 E CB -0.149 29.550 29.700 -0.001 0.000 0.741 278 E HN 0.706 nan 8.360 nan 0.000 0.458 279 K N 1.410 121.810 120.400 -0.001 0.000 2.211 279 K HA -0.022 4.299 4.320 0.001 0.000 0.203 279 K C 2.020 178.619 176.600 -0.001 0.000 1.050 279 K CA 1.238 57.525 56.287 -0.001 0.000 0.945 279 K CB -0.098 32.402 32.500 -0.000 0.000 0.732 279 K HN 0.024 nan 8.250 nan 0.000 0.451 280 A N 1.613 124.433 122.820 -0.000 0.000 1.873 280 A HA -0.035 4.285 4.320 0.001 0.000 0.215 280 A C 2.411 179.992 177.584 -0.005 0.000 1.186 280 A CA 1.410 53.447 52.037 -0.000 0.000 0.616 280 A CB -0.639 18.363 19.000 0.004 0.000 0.823 280 A HN 0.128 nan 8.150 nan 0.000 0.442 281 V N 0.140 120.050 119.914 -0.007 0.000 2.392 281 V HA -0.276 3.845 4.120 0.001 0.000 0.249 281 V C 2.998 179.085 176.094 -0.012 0.000 1.059 281 V CA 1.865 64.158 62.300 -0.011 0.000 1.051 281 V CB -1.243 30.574 31.823 -0.011 0.000 0.658 281 V HN 0.605 nan 8.190 nan 0.000 0.455 282 A N -0.393 122.422 122.820 -0.009 0.000 2.076 282 A HA -0.133 4.187 4.320 0.001 0.000 0.220 282 A C 2.096 179.673 177.584 -0.010 0.000 1.160 282 A CA 1.493 53.524 52.037 -0.010 0.000 0.653 282 A CB -0.537 18.459 19.000 -0.007 0.000 0.801 282 A HN 0.564 nan 8.150 nan 0.000 0.455 283 L N -0.502 120.716 121.223 -0.009 0.000 2.552 283 L HA 0.120 4.460 4.340 0.001 0.000 0.227 283 L C 0.157 177.019 176.870 -0.012 0.000 1.146 283 L CA -0.033 54.802 54.840 -0.009 0.000 0.858 283 L CB -0.276 41.780 42.059 -0.006 0.000 0.969 283 L HN 0.284 nan 8.230 nan 0.000 0.451 284 I N 0.830 121.391 120.570 -0.016 0.000 2.396 284 I HA 0.077 4.247 4.170 0.001 0.000 0.289 284 I C 0.330 176.432 176.117 -0.025 0.000 1.056 284 I CA 0.072 61.359 61.300 -0.020 0.000 1.365 284 I CB 0.500 38.486 38.000 -0.023 0.000 1.407 284 I HN 0.068 nan 8.210 nan 0.000 0.509 285 R N 6.801 127.284 120.500 -0.028 0.000 2.229 285 R HA 0.365 4.706 4.340 0.001 0.000 0.332 285 R C -0.628 175.644 176.300 -0.047 0.000 0.989 285 R CA -0.928 55.153 56.100 -0.033 0.000 0.842 285 R CB 0.996 31.279 30.300 -0.028 0.000 1.119 285 R HN 0.437 nan 8.270 nan 0.000 0.456 286 R N 3.186 123.657 120.500 -0.049 0.000 2.309 286 R HA 0.098 4.438 4.340 0.001 0.000 0.331 286 R C -0.513 175.748 176.300 -0.065 0.000 1.116 286 R CA 0.086 56.147 56.100 -0.064 0.000 0.970 286 R CB 0.151 30.416 30.300 -0.057 0.000 1.024 286 R HN 0.634 nan 8.270 nan 0.000 0.472 287 E N 3.760 123.912 120.200 -0.080 0.000 2.331 287 E HA 0.258 4.608 4.350 0.001 0.000 0.243 287 E C -2.421 174.123 176.600 -0.094 0.000 0.925 287 E CA -1.971 54.385 56.400 -0.073 0.000 0.760 287 E CB 1.760 31.425 29.700 -0.059 0.000 1.254 287 E HN 0.245 nan 8.360 nan 0.000 0.419 288 P HA -0.056 nan 4.420 nan 0.000 0.266 288 P C -0.657 176.585 177.300 -0.096 0.000 1.195 288 P CA 0.027 63.066 63.100 -0.103 0.000 0.768 288 P CB 0.465 32.118 31.700 -0.079 0.000 0.838 289 N N 2.175 120.806 118.700 -0.115 0.000 2.540 289 N HA 0.067 4.807 4.740 0.001 0.000 0.275 289 N C -0.183 175.273 175.510 -0.090 0.000 1.053 289 N CA -0.427 52.568 53.050 -0.091 0.000 0.876 289 N CB 1.235 39.667 38.487 -0.093 0.000 1.284 289 N HN 0.463 nan 8.380 nan 0.000 0.518 297 E N 1.634 121.714 120.200 -0.200 0.000 2.118 297 E HA -0.094 4.256 4.350 0.001 0.000 0.195 297 E C 1.919 178.457 176.600 -0.103 0.000 0.992 297 E CA 1.578 57.911 56.400 -0.110 0.000 0.804 297 E CB -0.208 29.431 29.700 -0.101 0.000 0.741 297 E HN 0.732 nan 8.360 nan 0.000 0.458 298 G N -0.002 108.664 108.800 -0.223 0.000 3.141 298 G HA2 -0.043 3.918 3.960 0.001 0.000 0.218 298 G HA3 -0.043 3.918 3.960 0.001 0.000 0.218 298 G C -0.407 174.495 174.900 0.003 0.000 1.170 298 G CA -0.501 44.521 45.100 -0.130 0.000 0.769 298 G HN 0.015 nan 8.290 nan 0.000 0.546 299 W N 0.645 121.957 121.300 0.019 0.000 2.417 299 W HA 0.715 5.376 4.660 0.001 0.000 0.317 299 W C 0.300 176.856 176.519 0.061 0.000 1.121 299 W CA -2.178 55.153 57.345 -0.024 0.000 1.208 299 W CB 0.987 30.267 29.460 -0.301 0.000 1.253 299 W HN 0.090 nan 8.180 nan 0.000 0.533 300 A N 6.259 129.331 122.820 0.420 0.000 2.477 300 A HA 0.242 4.563 4.320 0.001 0.000 0.246 300 A C -1.068 176.633 177.584 0.195 0.000 1.078 300 A CA -0.718 51.449 52.037 0.216 0.000 0.770 300 A CB 0.155 19.294 19.000 0.231 0.000 1.011 300 A HN 0.424 nan 8.150 nan 0.000 0.494 301 P HA 0.137 nan 4.420 nan 0.000 0.219 301 P C 0.679 177.934 177.300 -0.075 0.000 1.154 301 P CA 1.559 64.607 63.100 -0.087 0.000 0.826 301 P CB 0.268 31.830 31.700 -0.230 0.000 0.795 302 G N -1.460 107.191 108.800 -0.249 0.000 2.361 302 G HA2 0.433 4.394 3.960 0.001 0.000 0.299 302 G HA3 0.433 4.394 3.960 0.001 0.000 0.299 302 G C -2.012 172.270 174.900 -1.030 0.000 1.544 302 G CA -0.771 44.131 45.100 -0.331 0.000 0.860 302 G HN -0.036 nan 8.290 nan 0.000 0.610 303 F N -0.155 118.907 119.950 -1.480 0.000 2.561 303 F HA 0.487 5.015 4.527 0.001 0.000 0.321 303 F C 1.470 176.921 175.800 -0.581 0.000 1.065 303 F CA -0.808 56.564 58.000 -1.046 0.000 0.934 303 F CB 2.472 40.754 39.000 -1.197 0.000 1.215 303 F HN 0.604 nan 8.300 nan 0.000 0.471 304 E N 1.813 121.896 120.200 -0.195 0.000 2.072 304 E HA -0.043 4.307 4.350 0.001 0.000 0.191 304 E C 1.147 177.765 176.600 0.030 0.000 0.985 304 E CA 0.957 57.312 56.400 -0.075 0.000 0.801 304 E CB -0.162 29.489 29.700 -0.080 0.000 0.750 304 E HN 0.743 nan 8.360 nan 0.000 0.452 305 A N 1.239 124.083 122.820 0.041 0.000 2.704 305 A HA -0.332 3.988 4.320 0.001 0.000 0.299 305 A C 1.223 178.846 177.584 0.064 0.000 1.507 305 A CA 1.507 53.582 52.037 0.063 0.000 0.776 305 A CB -1.906 17.187 19.000 0.154 0.000 1.027 305 A HN 0.296 nan 8.150 nan 0.000 0.475 306 K N -0.512 119.917 120.400 0.047 0.000 2.007 306 K HA -0.097 4.223 4.320 0.001 0.000 0.206 306 K C 2.248 178.887 176.600 0.065 0.000 1.047 306 K CA 1.425 57.743 56.287 0.051 0.000 0.937 306 K CB -0.158 32.362 32.500 0.034 0.000 0.718 306 K HN 0.709 nan 8.250 nan 0.000 0.438 307 R N 0.080 120.616 120.500 0.060 0.000 2.083 307 R HA -0.127 4.213 4.340 0.001 0.000 0.237 307 R C 2.403 178.775 176.300 0.120 0.000 1.137 307 R CA 1.465 57.611 56.100 0.077 0.000 0.951 307 R CB -0.416 29.922 30.300 0.063 0.000 0.851 307 R HN 0.234 nan 8.270 nan 0.000 0.434 308 A N 1.260 124.136 122.820 0.093 0.000 1.902 308 A HA -0.153 4.168 4.320 0.001 0.000 0.217 308 A C 2.107 179.869 177.584 0.298 0.000 1.181 308 A CA 1.167 53.303 52.037 0.164 0.000 0.623 308 A CB -0.357 18.562 19.000 -0.134 0.000 0.818 308 A HN 0.207 nan 8.150 nan 0.000 0.443 309 R N -0.404 120.200 120.500 0.173 0.000 2.081 309 R HA -0.130 4.211 4.340 0.001 0.000 0.235 309 R C 2.041 178.418 176.300 0.129 0.000 1.131 309 R CA 1.540 57.731 56.100 0.151 0.000 0.960 309 R CB -0.352 30.016 30.300 0.113 0.000 0.856 309 R HN 0.681 nan 8.270 nan 0.000 0.436 310 E N 0.625 120.897 120.200 0.120 0.000 2.153 310 E HA -0.153 4.198 4.350 0.001 0.000 0.194 310 E C 1.688 178.359 176.600 0.118 0.000 0.988 310 E CA 0.886 57.345 56.400 0.099 0.000 0.811 310 E CB -0.004 29.746 29.700 0.083 0.000 0.746 310 E HN 0.279 nan 8.360 nan 0.000 0.466 311 L N -0.787 120.547 121.223 0.185 0.000 2.591 311 L HA 0.126 4.466 4.340 0.001 0.000 0.228 311 L C 1.325 178.304 176.870 0.182 0.000 1.133 311 L CA 0.397 55.367 54.840 0.215 0.000 0.880 311 L CB 0.283 42.547 42.059 0.341 0.000 1.033 311 L HN 0.325 nan 8.230 nan 0.000 0.450 312 G N -0.881 107.969 108.800 0.083 0.000 2.179 312 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 312 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 312 G C 0.136 174.725 174.900 -0.518 0.000 0.990 312 G CA -0.634 44.381 45.100 -0.141 0.000 0.646 312 G HN 0.129 nan 8.290 nan 0.000 0.517 313 F N 2.121 121.954 119.950 -0.195 0.000 2.471 313 F HA 0.543 5.071 4.527 0.001 0.000 0.353 313 F C 1.257 177.056 175.800 -0.001 0.000 1.113 313 F CA 0.947 58.879 58.000 -0.114 0.000 1.262 313 F CB 1.296 40.307 39.000 0.019 0.000 1.146 313 F HN 0.227 nan 8.300 nan 0.000 0.578 314 T N 0.003 114.718 114.554 0.269 0.000 2.903 314 T HA 0.929 5.280 4.350 0.001 0.000 0.299 314 T C -0.789 174.047 174.700 0.228 0.000 1.093 314 T CA -0.725 61.479 62.100 0.173 0.000 1.002 314 T CB 1.904 70.791 68.868 0.032 0.000 1.127 314 T HN 0.939 nan 8.240 nan 0.000 0.488 315 A N 1.064 123.955 122.820 0.118 0.000 2.529 315 A HA 0.812 5.133 4.320 0.001 0.000 0.296 315 A C -1.168 176.376 177.584 -0.066 0.000 1.205 315 A CA -1.001 51.044 52.037 0.014 0.000 0.671 315 A CB 0.644 19.699 19.000 0.092 0.000 1.301 315 A HN 0.804 nan 8.150 nan 0.000 0.450 316 E N 0.400 120.513 120.200 -0.144 0.000 2.404 316 E HA 0.341 4.692 4.350 0.001 0.000 0.261 316 E C 0.839 177.356 176.600 -0.139 0.000 1.074 316 E CA 0.938 57.242 56.400 -0.160 0.000 0.917 316 E CB 0.580 30.134 29.700 -0.244 0.000 0.965 316 E HN 0.641 nan 8.360 nan 0.000 0.433 317 S N -0.678 114.964 115.700 -0.096 0.000 2.603 317 S HA 0.235 4.705 4.470 0.001 0.000 0.232 317 S C 0.071 174.651 174.600 -0.034 0.000 1.016 317 S CA -0.068 58.103 58.200 -0.047 0.000 0.976 317 S CB 0.083 63.280 63.200 -0.006 0.000 0.921 317 S HN 0.376 nan 8.310 nan 0.000 0.516 318 S N -0.607 115.047 115.700 -0.076 0.000 2.570 318 S HA 0.659 5.130 4.470 0.001 0.000 0.270 318 S C -0.258 174.280 174.600 -0.103 0.000 1.149 318 S CA -0.728 57.456 58.200 -0.026 0.000 0.837 318 S CB 0.197 63.405 63.200 0.014 0.000 1.124 318 S HN -0.017 nan 8.310 nan 0.000 0.465 319 F N 1.235 121.162 119.950 -0.039 0.000 2.407 319 F HA 0.118 4.646 4.527 0.001 0.000 0.299 319 F C 2.204 177.974 175.800 -0.049 0.000 1.097 319 F CA 1.187 59.149 58.000 -0.063 0.000 1.422 319 F CB -0.159 38.798 39.000 -0.072 0.000 1.067 319 F HN 0.706 nan 8.300 nan 0.000 0.539 320 E N 0.336 120.601 120.200 0.109 0.000 2.058 320 E HA -0.232 4.118 4.350 0.001 0.000 0.194 320 E C 1.998 178.599 176.600 0.002 0.000 0.997 320 E CA 1.734 58.167 56.400 0.055 0.000 0.801 320 E CB -0.272 29.451 29.700 0.039 0.000 0.746 320 E HN 0.441 nan 8.360 nan 0.000 0.450 321 E N 0.152 120.325 120.200 -0.044 0.000 2.051 321 E HA -0.173 4.177 4.350 0.001 0.000 0.192 321 E C 2.175 178.707 176.600 -0.113 0.000 0.991 321 E CA 0.943 57.296 56.400 -0.078 0.000 0.799 321 E CB -0.182 29.459 29.700 -0.098 0.000 0.748 321 E HN 0.272 nan 8.360 nan 0.000 0.449 322 I N 0.932 121.378 120.570 -0.206 0.000 2.208 322 I HA -0.297 3.873 4.170 0.001 0.000 0.245 322 I C 2.322 178.395 176.117 -0.074 0.000 1.097 322 I CA 1.138 62.291 61.300 -0.245 0.000 1.363 322 I CB -0.184 37.466 38.000 -0.583 0.000 1.051 322 I HN 0.132 nan 8.210 nan 0.000 0.413 323 I N 0.090 120.662 120.570 0.004 0.000 2.286 323 I HA -0.284 3.887 4.170 0.001 0.000 0.245 323 I C 2.536 178.693 176.117 0.066 0.000 1.104 323 I CA 1.258 62.600 61.300 0.069 0.000 1.397 323 I CB -0.316 37.736 38.000 0.087 0.000 1.072 323 I HN 0.259 nan 8.210 nan 0.000 0.417 324 Q N 0.052 119.865 119.800 0.022 0.000 2.135 324 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 324 Q C 2.388 178.385 176.000 -0.004 0.000 0.981 324 Q CA 1.532 57.339 55.803 0.007 0.000 0.856 324 Q CB -0.204 28.528 28.738 -0.010 0.000 0.902 324 Q HN 0.362 nan 8.270 nan 0.000 0.425 325 V N 0.130 120.034 119.914 -0.016 0.000 2.295 325 V HA -0.295 3.825 4.120 0.001 0.000 0.246 325 V C 2.108 178.200 176.094 -0.003 0.000 1.049 325 V CA 2.287 64.569 62.300 -0.031 0.000 1.024 325 V CB -0.617 31.168 31.823 -0.065 0.000 0.648 325 V HN 0.438 nan 8.190 nan 0.000 0.447 326 H N 0.093 119.127 119.070 -0.060 0.000 2.319 326 H HA -0.146 4.410 4.556 0.001 0.000 0.299 326 H C 2.050 177.357 175.328 -0.035 0.000 1.092 326 H CA 2.297 58.318 56.048 -0.046 0.000 1.302 326 H CB -0.229 29.513 29.762 -0.032 0.000 1.373 326 H HN 0.393 nan 8.280 nan 0.000 0.497 327 I N -0.046 120.508 120.570 -0.027 0.000 2.226 327 I HA -0.212 3.959 4.170 0.001 0.000 0.245 327 I C 2.477 178.530 176.117 -0.106 0.000 1.100 327 I CA 1.718 62.970 61.300 -0.080 0.000 1.374 327 I CB -0.268 37.730 38.000 -0.004 0.000 1.057 327 I HN 0.345 nan 8.210 nan 0.000 0.413 328 E N 1.326 121.480 120.200 -0.076 0.000 2.047 328 E HA -0.228 4.123 4.350 0.001 0.000 0.191 328 E C 1.590 178.135 176.600 -0.091 0.000 0.987 328 E CA 1.709 58.067 56.400 -0.070 0.000 0.799 328 E CB -0.010 29.658 29.700 -0.052 0.000 0.752 328 E HN 0.362 nan 8.360 nan 0.000 0.449 329 D N -0.678 119.654 120.400 -0.113 0.000 2.271 329 D HA -0.025 4.615 4.640 0.001 0.000 0.206 329 D C 1.299 177.509 176.300 -0.150 0.000 0.967 329 D CA 0.644 54.576 54.000 -0.113 0.000 0.867 329 D CB 0.218 40.962 40.800 -0.094 0.000 0.960 329 D HN 0.193 nan 8.370 nan 0.000 0.509 330 E N -0.445 119.604 120.200 -0.252 0.000 2.391 330 E HA 0.204 4.554 4.350 0.001 0.000 0.206 330 E C 1.490 177.947 176.600 -0.239 0.000 0.851 330 E CA 0.131 56.358 56.400 -0.288 0.000 1.059 330 E CB 0.844 30.237 29.700 -0.512 0.000 1.065 330 E HN 0.237 nan 8.360 nan 0.000 0.512 331 L N 0.077 121.155 121.223 -0.242 0.000 2.910 331 L HA 0.366 4.706 4.340 0.001 0.000 0.252 331 L C 0.880 177.695 176.870 -0.091 0.000 1.195 331 L CA 0.188 54.939 54.840 -0.149 0.000 1.003 331 L CB 0.368 42.345 42.059 -0.136 0.000 1.328 331 L HN 0.158 nan 8.230 nan 0.000 0.540 332 G N 0.427 109.174 108.800 -0.088 0.000 2.179 332 G HA2 -0.256 3.705 3.960 0.001 0.000 0.257 332 G HA3 -0.256 3.705 3.960 0.001 0.000 0.257 332 G C 1.006 175.877 174.900 -0.048 0.000 1.010 332 G CA 0.362 45.426 45.100 -0.059 0.000 0.736 332 G HN 0.706 nan 8.290 nan 0.000 0.513 333 G N -2.167 106.601 108.800 -0.054 0.000 2.179 333 G HA2 0.097 4.058 3.960 0.001 0.000 0.260 333 G HA3 0.097 4.058 3.960 0.001 0.000 0.260 333 G C 0.376 175.260 174.900 -0.028 0.000 0.977 333 G CA 1.522 46.599 45.100 -0.039 0.000 0.641 333 G HN 2.282 nan 8.290 nan 0.000 0.533 334 S N -1.229 114.454 115.700 -0.029 0.000 2.536 334 S HA 0.655 5.126 4.470 0.001 0.000 0.271 334 S C 0.573 175.164 174.600 -0.014 0.000 1.134 334 S CA -0.647 57.543 58.200 -0.018 0.000 0.897 334 S CB 1.150 64.341 63.200 -0.016 0.000 1.094 334 S HN 0.545 nan 8.310 nan 0.000 0.473 335 L N 3.143 124.363 121.223 -0.005 0.000 2.653 335 L HA 0.439 4.780 4.340 0.001 0.000 0.231 335 L C 0.201 177.070 176.870 -0.001 0.000 1.153 335 L CA -0.200 54.641 54.840 0.001 0.000 0.933 335 L CB -0.865 41.200 42.059 0.009 0.000 1.175 335 L HN 0.782 nan 8.230 nan 0.000 0.473 336 K N 0.000 120.397 120.400 -0.005 0.000 2.780 336 K HA 0.000 4.320 4.320 0.001 0.000 0.191 336 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 336 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543