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 2ine_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 3 R N 0.342 120.821 120.500 -0.034 0.000 2.651 3 R HA 0.715 5.055 4.340 -0.000 0.000 0.278 3 R C -1.849 174.418 176.300 -0.056 0.000 1.010 3 R CA -0.556 55.513 56.100 -0.053 0.000 0.896 3 R CB 2.068 32.336 30.300 -0.054 0.000 1.211 3 R HN 0.211 nan 8.270 nan 0.000 0.456 4 L N 2.849 124.023 121.223 -0.082 0.000 2.325 4 L HA 0.435 4.774 4.340 -0.000 0.000 0.278 4 L C -0.252 176.575 176.870 -0.071 0.000 1.023 4 L CA -0.992 53.805 54.840 -0.072 0.000 0.811 4 L CB 1.605 43.618 42.059 -0.077 0.000 1.249 4 L HN 0.338 nan 8.230 nan 0.000 0.431 5 L N 4.524 125.721 121.223 -0.044 0.000 2.360 5 L HA 0.349 4.689 4.340 -0.000 0.000 0.276 5 L C -0.294 176.563 176.870 -0.021 0.000 1.121 5 L CA 0.012 54.836 54.840 -0.026 0.000 0.845 5 L CB 0.830 42.878 42.059 -0.017 0.000 1.143 5 L HN 0.554 nan 8.230 nan 0.000 0.452 6 L N 4.759 125.981 121.223 -0.003 0.000 2.416 6 L HA 0.272 4.612 4.340 -0.000 0.000 0.262 6 L C 1.717 178.603 176.870 0.026 0.000 1.093 6 L CA -0.511 54.339 54.840 0.017 0.000 0.801 6 L CB 0.854 42.946 42.059 0.054 0.000 1.191 6 L HN 0.644 nan 8.230 nan 0.000 0.459 7 N N 0.560 119.281 118.700 0.034 0.000 2.609 7 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 7 N C 0.602 176.142 175.510 0.051 0.000 1.157 7 N CA 0.963 54.037 53.050 0.039 0.000 0.918 7 N CB -0.369 38.145 38.487 0.046 0.000 0.978 7 N HN 0.784 nan 8.380 nan 0.000 0.448 8 N N -0.930 117.800 118.700 0.050 0.000 2.280 8 N HA 0.171 4.910 4.740 -0.000 0.000 0.192 8 N C 1.147 176.673 175.510 0.026 0.000 1.109 8 N CA 0.261 53.334 53.050 0.038 0.000 0.855 8 N CB 0.546 39.043 38.487 0.015 0.000 0.974 8 N HN 0.164 nan 8.380 nan 0.000 0.482 9 G N -0.321 108.496 108.800 0.028 0.000 2.217 9 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.246 9 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.246 9 G C 0.279 175.197 174.900 0.029 0.000 0.990 9 G CA 0.002 45.115 45.100 0.021 0.000 0.627 9 G HN 0.725 nan 8.290 nan 0.000 0.522 10 A N 0.311 123.162 122.820 0.052 0.000 2.332 10 A HA 0.640 4.960 4.320 -0.000 0.000 0.258 10 A C 0.406 178.035 177.584 0.075 0.000 1.087 10 A CA 0.114 52.205 52.037 0.090 0.000 0.802 10 A CB 0.467 19.564 19.000 0.162 0.000 1.042 10 A HN 0.220 nan 8.150 nan 0.000 0.489 11 K N 1.613 122.057 120.400 0.073 0.000 2.265 11 K HA 0.324 4.644 4.320 -0.000 0.000 0.267 11 K C -0.898 175.632 176.600 -0.116 0.000 0.994 11 K CA -0.055 56.225 56.287 -0.011 0.000 0.860 11 K CB 1.593 34.091 32.500 -0.003 0.000 1.099 11 K HN 0.811 nan 8.250 nan 0.000 0.448 12 M N 4.944 124.351 119.600 -0.323 0.000 2.113 12 M HA 0.265 4.745 4.480 -0.000 0.000 0.352 12 M C -2.418 173.616 176.300 -0.444 0.000 1.170 12 M CA -1.724 53.087 55.300 -0.815 0.000 1.053 12 M CB 1.246 33.319 32.600 -0.878 0.000 1.601 12 M HN 0.097 nan 8.290 nan 0.000 0.459 13 P HA 0.031 nan 4.420 nan 0.000 0.267 13 P C 0.237 177.572 177.300 0.059 0.000 1.205 13 P CA 0.222 63.288 63.100 -0.057 0.000 0.765 13 P CB 0.482 32.233 31.700 0.084 0.000 0.828 14 I N 3.386 124.001 120.570 0.075 0.000 2.676 14 I HA -0.072 4.098 4.170 -0.000 0.000 0.259 14 I C 0.514 176.707 176.117 0.127 0.000 1.194 14 I CA 0.908 62.260 61.300 0.087 0.000 1.473 14 I CB 0.148 38.190 38.000 0.070 0.000 1.096 14 I HN 0.185 nan 8.210 nan 0.000 0.443 15 L N 0.554 121.882 121.223 0.175 0.000 2.313 15 L HA 0.742 5.082 4.340 -0.000 0.000 0.283 15 L C -0.043 176.905 176.870 0.131 0.000 1.013 15 L CA -0.142 54.767 54.840 0.114 0.000 0.816 15 L CB 1.202 43.309 42.059 0.081 0.000 1.236 15 L HN -0.028 nan 8.230 nan 0.000 0.419 16 G N 3.802 112.584 108.800 -0.030 0.000 2.658 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 16 G C -1.998 172.972 174.900 0.118 0.000 1.320 16 G CA -0.809 44.175 45.100 -0.194 0.000 0.933 16 G HN 0.654 nan 8.290 nan 0.000 0.476 17 L N 1.441 122.744 121.223 0.133 0.000 2.264 17 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 17 L C 0.783 177.675 176.870 0.036 0.000 1.044 17 L CA -0.201 54.666 54.840 0.045 0.000 0.807 17 L CB 0.834 42.791 42.059 -0.171 0.000 1.192 17 L HN 0.628 nan 8.230 nan 0.000 0.425 18 G N 1.933 110.769 108.800 0.060 0.000 2.476 18 G HA2 0.435 4.395 3.960 -0.000 0.000 0.269 18 G HA3 0.435 4.395 3.960 -0.000 0.000 0.269 18 G C 0.351 175.294 174.900 0.071 0.000 1.195 18 G CA 0.273 45.432 45.100 0.098 0.000 0.843 18 G HN 0.771 nan 8.290 nan 0.000 0.545 19 T N -2.819 111.801 114.554 0.110 0.000 3.144 19 T HA 0.072 4.422 4.350 -0.000 0.000 0.290 19 T C -0.036 174.632 174.700 -0.053 0.000 0.966 19 T CA -0.535 61.609 62.100 0.073 0.000 0.907 19 T CB -0.125 68.845 68.868 0.171 0.000 1.152 19 T HN 0.453 nan 8.240 nan 0.000 0.532 20 W N 3.723 124.699 121.300 -0.541 0.000 2.303 20 W HA 0.468 5.127 4.660 -0.000 0.000 0.318 20 W C 0.474 176.763 176.519 -0.385 0.000 1.362 20 W CA -0.580 56.204 57.345 -0.934 0.000 1.234 20 W CB 0.095 28.930 29.460 -1.042 0.000 1.248 20 W HN 0.404 nan 8.180 nan 0.000 0.546 21 K N 2.313 122.420 120.400 -0.489 0.000 3.512 21 K HA -0.177 4.143 4.320 -0.000 0.000 0.309 21 K C 0.087 176.542 176.600 -0.241 0.000 1.350 21 K CA 0.969 56.974 56.287 -0.470 0.000 0.960 21 K CB -1.845 30.184 32.500 -0.786 0.000 1.290 21 K HN 0.363 nan 8.250 nan 0.000 0.454 22 S N 2.313 117.926 115.700 -0.145 0.000 2.416 22 S HA 0.259 4.729 4.470 -0.000 0.000 0.287 22 S C -2.184 172.395 174.600 -0.035 0.000 1.139 22 S CA -1.045 57.107 58.200 -0.081 0.000 1.058 22 S CB 0.748 63.920 63.200 -0.047 0.000 0.967 22 S HN 0.006 nan 8.310 nan 0.000 0.495 23 P HA 0.145 nan 4.420 nan 0.000 0.269 23 P C -2.033 175.268 177.300 0.003 0.000 1.209 23 P CA -1.286 61.805 63.100 -0.016 0.000 0.776 23 P CB 0.020 31.704 31.700 -0.026 0.000 0.876 24 P HA -0.133 nan 4.420 nan 0.000 0.218 24 P C 1.435 178.743 177.300 0.014 0.000 1.148 24 P CA 1.765 64.880 63.100 0.026 0.000 0.822 24 P CB -0.334 31.386 31.700 0.034 0.000 0.784 25 G N -1.094 107.710 108.800 0.007 0.000 2.744 25 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.211 25 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.211 25 G C 1.323 176.220 174.900 -0.005 0.000 1.143 25 G CA 0.325 45.426 45.100 0.001 0.000 0.788 25 G HN 0.326 nan 8.290 nan 0.000 0.534 26 Q N -1.279 118.516 119.800 -0.008 0.000 2.288 26 Q HA 0.213 4.553 4.340 -0.000 0.000 0.256 26 Q C 2.150 178.139 176.000 -0.017 0.000 0.835 26 Q CA -0.131 55.662 55.803 -0.016 0.000 0.958 26 Q CB 0.668 29.391 28.738 -0.025 0.000 1.125 26 Q HN 0.251 nan 8.270 nan 0.000 0.513 27 V N 0.718 120.627 119.914 -0.010 0.000 2.667 27 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 27 V C 1.749 177.838 176.094 -0.008 0.000 1.065 27 V CA 2.055 64.350 62.300 -0.008 0.000 1.083 27 V CB -0.077 31.752 31.823 0.011 0.000 0.692 27 V HN 0.379 nan 8.190 nan 0.000 0.468 28 T N -0.144 114.408 114.554 -0.002 0.000 2.777 28 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 28 T C 1.791 176.483 174.700 -0.013 0.000 1.040 28 T CA 1.714 63.812 62.100 -0.003 0.000 1.141 28 T CB -0.150 68.719 68.868 0.001 0.000 0.868 28 T HN 0.457 nan 8.240 nan 0.000 0.444 29 E N 1.254 121.445 120.200 -0.016 0.000 2.106 29 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 29 E C 2.239 178.819 176.600 -0.034 0.000 0.984 29 E CA 1.085 57.472 56.400 -0.021 0.000 0.806 29 E CB -0.526 29.162 29.700 -0.019 0.000 0.750 29 E HN 0.432 nan 8.360 nan 0.000 0.458 30 A N -0.115 122.680 122.820 -0.041 0.000 1.877 30 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 30 A C 2.466 179.996 177.584 -0.090 0.000 1.186 30 A CA 1.655 53.653 52.037 -0.066 0.000 0.620 30 A CB -0.721 18.240 19.000 -0.065 0.000 0.822 30 A HN 0.183 nan 8.150 nan 0.000 0.443 31 V N -0.069 119.806 119.914 -0.065 0.000 2.427 31 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 31 V C 2.426 178.489 176.094 -0.052 0.000 1.051 31 V CA 2.288 64.550 62.300 -0.063 0.000 1.048 31 V CB -0.634 31.175 31.823 -0.023 0.000 0.666 31 V HN 0.536 nan 8.190 nan 0.000 0.456 32 K N -0.268 120.111 120.400 -0.036 0.000 2.057 32 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 32 K C 2.053 178.633 176.600 -0.033 0.000 1.049 32 K CA 1.323 57.594 56.287 -0.025 0.000 0.931 32 K CB -0.354 32.136 32.500 -0.018 0.000 0.714 32 K HN 0.309 nan 8.250 nan 0.000 0.440 33 V N 1.309 121.195 119.914 -0.045 0.000 2.343 33 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 33 V C 2.313 178.370 176.094 -0.062 0.000 1.051 33 V CA 2.017 64.289 62.300 -0.046 0.000 1.036 33 V CB -0.703 31.093 31.823 -0.045 0.000 0.654 33 V HN 0.365 nan 8.190 nan 0.000 0.451 34 A N -0.027 122.714 122.820 -0.132 0.000 1.908 34 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 34 A C 2.184 179.774 177.584 0.010 0.000 1.181 34 A CA 2.074 53.972 52.037 -0.230 0.000 0.627 34 A CB -0.555 18.124 19.000 -0.535 0.000 0.818 34 A HN 0.526 nan 8.150 nan 0.000 0.445 35 I N -0.395 120.176 120.570 0.002 0.000 2.353 35 I HA -0.190 3.979 4.170 -0.000 0.000 0.248 35 I C 1.745 177.865 176.117 0.006 0.000 1.119 35 I CA 1.243 62.567 61.300 0.040 0.000 1.417 35 I CB -0.466 37.551 38.000 0.028 0.000 1.078 35 I HN 0.227 nan 8.210 nan 0.000 0.421 36 D N 0.632 121.022 120.400 -0.016 0.000 2.117 36 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 36 D C 2.301 178.554 176.300 -0.078 0.000 0.987 36 D CA 1.120 55.099 54.000 -0.034 0.000 0.829 36 D CB -0.215 40.568 40.800 -0.028 0.000 0.961 36 D HN 0.123 nan 8.370 nan 0.000 0.460 37 V N -0.640 119.217 119.914 -0.095 0.000 2.667 37 V HA 0.063 4.183 4.120 -0.000 0.000 0.252 37 V C 1.831 177.577 176.094 -0.580 0.000 1.065 37 V CA 1.572 63.730 62.300 -0.236 0.000 1.083 37 V CB 0.139 31.904 31.823 -0.097 0.000 0.692 37 V HN 0.478 nan 8.190 nan 0.000 0.468 38 G N -2.364 106.239 108.800 -0.328 0.000 2.273 38 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.162 38 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.162 38 G C -0.059 174.837 174.900 -0.008 0.000 1.006 38 G CA -0.457 44.459 45.100 -0.307 0.000 0.704 38 G HN 0.395 nan 8.290 nan 0.000 0.487 39 Y N 0.897 121.171 120.300 -0.043 0.000 2.597 39 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 39 Y C 1.715 177.694 175.900 0.133 0.000 1.216 39 Y CA 0.144 58.340 58.100 0.159 0.000 1.463 39 Y CB 0.601 39.145 38.460 0.138 0.000 1.303 39 Y HN -0.028 nan 8.280 nan 0.000 0.576 40 R N 1.619 122.322 120.500 0.339 0.000 2.566 40 R HA 0.089 4.429 4.340 -0.000 0.000 0.388 40 R C -0.983 175.527 176.300 0.350 0.000 0.989 40 R CA -0.126 56.135 56.100 0.268 0.000 1.164 40 R CB 0.100 30.518 30.300 0.197 0.000 1.459 40 R HN 0.768 nan 8.270 nan 0.000 0.553 41 H N 0.263 119.495 119.070 0.271 0.000 3.018 41 H HA 0.386 4.941 4.556 -0.000 0.000 0.334 41 H C -1.092 174.396 175.328 0.266 0.000 0.983 41 H CA -0.589 55.631 56.048 0.286 0.000 1.363 41 H CB 1.237 31.136 29.762 0.228 0.000 1.668 41 H HN -0.162 nan 8.280 nan 0.000 0.513 42 I N 4.227 125.073 120.570 0.460 0.000 2.406 42 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 42 I C -0.257 176.039 176.117 0.299 0.000 0.999 42 I CA -0.541 60.912 61.300 0.255 0.000 1.124 42 I CB 1.447 39.547 38.000 0.165 0.000 1.289 42 I HN 0.726 nan 8.210 nan 0.000 0.441 43 D N 5.048 125.568 120.400 0.201 0.000 2.280 43 D HA 0.469 5.109 4.640 -0.000 0.000 0.243 43 D C -0.758 175.686 176.300 0.240 0.000 1.129 43 D CA 0.169 54.309 54.000 0.234 0.000 0.848 43 D CB 0.940 41.861 40.800 0.202 0.000 1.107 43 D HN 0.504 nan 8.370 nan 0.000 0.471 44 C N 2.735 122.149 119.300 0.191 0.000 2.973 44 C HA 1.039 5.499 4.460 -0.000 0.000 0.329 44 C C -0.434 174.504 174.990 -0.086 0.000 1.327 44 C CA -0.526 58.589 59.018 0.161 0.000 1.632 44 C CB 1.065 28.873 27.740 0.113 0.000 2.098 44 C HN 0.802 nan 8.230 nan 0.000 0.469 45 A N -0.800 121.848 122.820 -0.288 0.000 2.594 45 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 45 A C -0.090 177.331 177.584 -0.272 0.000 1.056 45 A CA -0.228 51.506 52.037 -0.506 0.000 0.693 45 A CB 0.147 18.400 19.000 -1.246 0.000 1.278 45 A HN 1.086 nan 8.150 nan 0.000 0.408 46 H N 1.494 120.468 119.070 -0.160 0.000 2.387 46 H HA -0.105 4.450 4.556 -0.000 0.000 0.299 46 H C 1.527 176.744 175.328 -0.186 0.000 1.099 46 H CA 3.098 59.097 56.048 -0.082 0.000 1.315 46 H CB 0.305 30.059 29.762 -0.013 0.000 1.380 46 H HN 0.498 nan 8.280 nan 0.000 0.513 47 V N 0.289 119.865 119.914 -0.562 0.000 3.141 47 V HA -0.167 3.953 4.120 -0.000 0.000 0.265 47 V C 1.049 176.993 176.094 -0.250 0.000 1.126 47 V CA 1.076 62.797 62.300 -0.965 0.000 1.141 47 V CB -0.857 30.124 31.823 -1.404 0.000 0.743 47 V HN 0.497 nan 8.190 nan 0.000 0.492 48 Y N 0.189 120.428 120.300 -0.103 0.000 2.583 48 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 48 Y C 1.732 177.676 175.900 0.074 0.000 1.157 48 Y CA -0.371 57.780 58.100 0.085 0.000 1.315 48 Y CB -0.907 37.650 38.460 0.162 0.000 1.021 48 Y HN 0.453 nan 8.280 nan 0.000 0.536 49 Q N 0.360 120.245 119.800 0.141 0.000 2.480 49 Q HA -0.300 4.040 4.340 -0.000 0.000 0.265 49 Q C 0.124 176.199 176.000 0.125 0.000 1.072 49 Q CA 1.056 56.930 55.803 0.118 0.000 1.018 49 Q CB -2.204 26.628 28.738 0.156 0.000 1.433 49 Q HN 0.895 nan 8.270 nan 0.000 0.513 50 N N -2.593 116.193 118.700 0.144 0.000 2.217 50 N HA 0.119 4.858 4.740 -0.000 0.000 0.239 50 N C 0.491 176.069 175.510 0.112 0.000 1.330 50 N CA -0.397 52.726 53.050 0.121 0.000 0.838 50 N CB 0.512 39.073 38.487 0.123 0.000 1.287 50 N HN 0.107 nan 8.380 nan 0.000 0.498 51 E N 1.153 121.421 120.200 0.114 0.000 2.153 51 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 51 E C 1.209 177.851 176.600 0.069 0.000 0.988 51 E CA 0.914 57.371 56.400 0.096 0.000 0.811 51 E CB -0.050 29.711 29.700 0.101 0.000 0.746 51 E HN 0.364 nan 8.360 nan 0.000 0.466 52 N N 1.334 120.075 118.700 0.069 0.000 2.069 52 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 52 N C 1.490 177.023 175.510 0.038 0.000 1.031 52 N CA 1.595 54.674 53.050 0.049 0.000 0.852 52 N CB 0.055 38.572 38.487 0.051 0.000 1.018 52 N HN 0.038 nan 8.380 nan 0.000 0.423 53 E N -0.717 119.509 120.200 0.044 0.000 2.152 53 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 53 E C 2.057 178.675 176.600 0.030 0.000 0.983 53 E CA 0.405 56.825 56.400 0.033 0.000 0.818 53 E CB -0.157 29.564 29.700 0.035 0.000 0.758 53 E HN 0.125 nan 8.360 nan 0.000 0.467 54 V N 0.546 120.485 119.914 0.042 0.000 2.295 54 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 54 V C 2.261 178.369 176.094 0.024 0.000 1.049 54 V CA 2.084 64.407 62.300 0.038 0.000 1.024 54 V CB -1.059 30.800 31.823 0.061 0.000 0.648 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 G N -0.429 108.384 108.800 0.021 0.000 2.450 55 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.220 55 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.220 55 G C 1.644 176.545 174.900 0.002 0.000 1.130 55 G CA 1.186 46.289 45.100 0.005 0.000 0.760 55 G HN 0.397 nan 8.290 nan 0.000 0.557 56 V N 1.328 121.246 119.914 0.007 0.000 2.343 56 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 56 V C 3.277 179.372 176.094 0.001 0.000 1.051 56 V CA 1.991 64.293 62.300 0.004 0.000 1.036 56 V CB -0.733 31.094 31.823 0.007 0.000 0.654 56 V HN 0.480 nan 8.190 nan 0.000 0.451 57 A N -0.049 122.773 122.820 0.003 0.000 1.898 57 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 57 A C 2.166 179.750 177.584 -0.001 0.000 1.181 57 A CA 1.748 53.784 52.037 -0.000 0.000 0.620 57 A CB -0.505 18.494 19.000 -0.002 0.000 0.819 57 A HN 0.497 nan 8.150 nan 0.000 0.442 58 I N -0.601 119.969 120.570 -0.000 0.000 2.226 58 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 58 I C 2.726 178.837 176.117 -0.009 0.000 1.100 58 I CA 1.170 62.468 61.300 -0.003 0.000 1.374 58 I CB -0.336 37.658 38.000 -0.010 0.000 1.057 58 I HN 0.306 nan 8.210 nan 0.000 0.413 59 Q N 0.685 120.478 119.800 -0.012 0.000 2.084 59 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 59 Q C 2.080 178.076 176.000 -0.007 0.000 0.978 59 Q CA 1.537 57.333 55.803 -0.012 0.000 0.844 59 Q CB -0.252 28.480 28.738 -0.012 0.000 0.898 59 Q HN 0.577 nan 8.270 nan 0.000 0.426 60 E N 0.100 120.297 120.200 -0.005 0.000 2.077 60 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 60 E C 1.853 178.452 176.600 -0.002 0.000 0.989 60 E CA 0.814 57.213 56.400 -0.003 0.000 0.800 60 E CB 0.169 29.868 29.700 -0.003 0.000 0.746 60 E HN 0.086 nan 8.360 nan 0.000 0.452 61 K N 0.598 120.998 120.400 -0.001 0.000 2.155 61 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 61 K C 2.173 178.774 176.600 0.003 0.000 1.052 61 K CA 0.588 56.876 56.287 0.002 0.000 0.948 61 K CB -0.409 32.094 32.500 0.005 0.000 0.728 61 K HN 0.173 nan 8.250 nan 0.000 0.448 62 L N 0.604 121.826 121.223 -0.000 0.000 2.017 62 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 62 L C 2.736 179.606 176.870 -0.000 0.000 1.073 62 L CA 1.245 56.085 54.840 -0.001 0.000 0.745 62 L CB -0.375 41.679 42.059 -0.008 0.000 0.894 62 L HN 0.177 nan 8.230 nan 0.000 0.432 63 R N 0.654 121.153 120.500 -0.002 0.000 2.148 63 R HA -0.193 4.147 4.340 -0.000 0.000 0.227 63 R C 1.951 178.251 176.300 0.000 0.000 1.103 63 R CA 1.422 57.521 56.100 -0.001 0.000 0.983 63 R CB -0.086 30.213 30.300 -0.002 0.000 0.874 63 R HN 0.396 nan 8.270 nan 0.000 0.451 64 E N 0.052 120.252 120.200 0.000 0.000 2.427 64 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 64 E C -0.101 176.500 176.600 0.002 0.000 1.028 64 E CA 0.335 56.736 56.400 0.001 0.000 0.864 64 E CB 0.362 30.062 29.700 0.000 0.000 0.813 64 E HN 0.265 nan 8.360 nan 0.000 0.514 65 Q N -1.923 117.880 119.800 0.004 0.000 2.424 65 Q HA -0.199 4.140 4.340 -0.000 0.000 0.234 65 Q C 1.249 177.253 176.000 0.007 0.000 0.748 65 Q CA 0.902 56.709 55.803 0.006 0.000 1.286 65 Q CB -2.276 26.465 28.738 0.005 0.000 1.494 65 Q HN 0.297 nan 8.270 nan 0.000 0.683 66 V N -0.153 119.765 119.914 0.006 0.000 2.358 66 V HA -0.113 4.006 4.120 -0.000 0.000 0.246 66 V C 1.318 177.420 176.094 0.012 0.000 1.047 66 V CA 1.920 64.225 62.300 0.007 0.000 1.035 66 V CB 0.090 31.916 31.823 0.005 0.000 0.658 66 V HN 0.354 nan 8.190 nan 0.000 0.452 67 V N -1.872 118.052 119.914 0.016 0.000 3.078 67 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 67 V C -0.673 175.434 176.094 0.021 0.000 1.138 67 V CA -1.336 60.978 62.300 0.024 0.000 1.007 67 V CB 1.979 33.823 31.823 0.034 0.000 1.045 67 V HN 0.424 nan 8.190 nan 0.000 0.432 68 K N 1.015 121.431 120.400 0.027 0.000 2.123 68 K HA 0.623 4.943 4.320 -0.000 0.000 0.248 68 K C 0.662 177.282 176.600 0.033 0.000 0.969 68 K CA -0.833 55.470 56.287 0.026 0.000 0.882 68 K CB 2.135 34.652 32.500 0.028 0.000 1.080 68 K HN 0.573 nan 8.250 nan 0.000 0.441 69 R N 1.303 121.821 120.500 0.030 0.000 2.105 69 R HA -0.171 4.168 4.340 -0.000 0.000 0.239 69 R C 1.038 177.376 176.300 0.064 0.000 1.135 69 R CA 2.110 58.224 56.100 0.022 0.000 0.967 69 R CB -0.500 29.809 30.300 0.015 0.000 0.861 69 R HN 0.857 nan 8.270 nan 0.000 0.442 70 E N 0.232 120.486 120.200 0.091 0.000 2.268 70 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 70 E C 1.610 178.270 176.600 0.100 0.000 0.995 70 E CA 1.462 57.929 56.400 0.111 0.000 0.836 70 E CB -0.050 29.698 29.700 0.080 0.000 0.763 70 E HN 0.557 nan 8.360 nan 0.000 0.491 71 E N 0.083 120.332 120.200 0.081 0.000 2.285 71 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 71 E C 0.150 176.820 176.600 0.117 0.000 0.997 71 E CA 0.140 56.593 56.400 0.087 0.000 0.845 71 E CB 0.146 29.886 29.700 0.066 0.000 0.782 71 E HN 0.233 nan 8.360 nan 0.000 0.491 72 L N 0.747 122.033 121.223 0.104 0.000 2.375 72 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 72 L C -0.456 176.507 176.870 0.154 0.000 1.107 72 L CA -0.522 54.392 54.840 0.124 0.000 0.806 72 L CB 0.682 42.778 42.059 0.062 0.000 1.146 72 L HN -0.032 nan 8.230 nan 0.000 0.447 73 F N 4.166 124.149 119.950 0.054 0.000 2.430 73 F HA 0.474 5.001 4.527 -0.000 0.000 0.362 73 F C -0.570 175.253 175.800 0.039 0.000 1.103 73 F CA -0.661 57.343 58.000 0.007 0.000 1.045 73 F CB 0.736 39.686 39.000 -0.082 0.000 1.276 73 F HN 0.110 nan 8.300 nan 0.000 0.444 74 I N 7.143 127.619 120.570 -0.156 0.000 2.362 74 I HA 0.393 4.562 4.170 -0.000 0.000 0.289 74 I C -0.608 175.466 176.117 -0.071 0.000 0.994 74 I CA -0.881 60.400 61.300 -0.030 0.000 1.158 74 I CB 1.329 39.270 38.000 -0.098 0.000 1.315 74 I HN 0.149 nan 8.210 nan 0.000 0.451 75 V N 5.230 125.208 119.914 0.106 0.000 2.495 75 V HA 0.626 4.745 4.120 -0.000 0.000 0.298 75 V C 0.158 176.319 176.094 0.111 0.000 1.031 75 V CA -0.350 62.023 62.300 0.122 0.000 0.871 75 V CB 1.879 33.856 31.823 0.257 0.000 0.988 75 V HN 0.886 nan 8.190 nan 0.000 0.432 76 S N 3.583 119.361 115.700 0.129 0.000 2.740 76 S HA 0.789 5.259 4.470 -0.000 0.000 0.300 76 S C -1.351 173.287 174.600 0.063 0.000 1.147 76 S CA -0.820 57.453 58.200 0.122 0.000 0.871 76 S CB 2.014 65.322 63.200 0.179 0.000 1.173 76 S HN 0.733 nan 8.310 nan 0.000 0.510 77 K N 0.986 121.333 120.400 -0.089 0.000 2.498 77 K HA 0.465 4.784 4.320 -0.000 0.000 0.254 77 K C -1.681 174.749 176.600 -0.282 0.000 0.933 77 K CA -0.780 55.282 56.287 -0.374 0.000 0.806 77 K CB 1.958 34.165 32.500 -0.490 0.000 1.301 77 K HN 0.433 nan 8.250 nan 0.000 0.432 78 L N 3.172 124.089 121.223 -0.509 0.000 2.315 78 L HA 0.248 4.587 4.340 -0.000 0.000 0.283 78 L C -0.301 176.690 176.870 0.200 0.000 1.089 78 L CA -0.075 54.683 54.840 -0.138 0.000 0.833 78 L CB 0.278 42.183 42.059 -0.257 0.000 1.170 78 L HN 0.637 nan 8.230 nan 0.000 0.442 79 W N 5.764 127.188 121.300 0.207 0.000 2.126 79 W HA 0.077 4.737 4.660 -0.001 0.000 0.346 79 W C 0.808 177.401 176.519 0.122 0.000 1.279 79 W CA -0.879 56.570 57.345 0.173 0.000 1.259 79 W CB 1.278 30.851 29.460 0.188 0.000 1.133 79 W HN 0.673 nan 8.180 nan 0.000 0.592 80 C N 1.376 119.651 119.300 -1.708 0.000 2.419 80 C HA -0.190 4.270 4.460 -0.000 0.000 0.283 80 C C 2.488 176.819 174.990 -1.098 0.000 1.373 80 C CA 1.726 59.719 59.018 -1.707 0.000 1.781 80 C CB -1.845 24.190 27.740 -2.841 0.000 1.886 80 C HN 0.745 nan 8.230 nan 0.000 0.520 81 T N -3.337 110.810 114.554 -0.678 0.000 3.148 81 T HA 0.001 4.351 4.350 -0.000 0.000 0.253 81 T C 0.557 175.011 174.700 -0.411 0.000 1.134 81 T CA 0.730 62.607 62.100 -0.371 0.000 1.051 81 T CB -0.542 68.210 68.868 -0.193 0.000 0.959 81 T HN 0.655 nan 8.240 nan 0.000 0.525 82 Y N -0.261 120.071 120.300 0.054 0.000 2.713 82 Y HA 0.425 4.975 4.550 -0.000 0.000 0.269 82 Y C 1.724 177.719 175.900 0.160 0.000 1.106 82 Y CA -1.064 57.109 58.100 0.122 0.000 1.174 82 Y CB -0.167 38.378 38.460 0.141 0.000 1.186 82 Y HN 0.369 nan 8.280 nan 0.000 0.555 83 H N 0.200 119.284 119.070 0.023 0.000 2.470 83 H HA -0.022 4.534 4.556 -0.000 0.000 0.289 83 H C 0.640 175.990 175.328 0.038 0.000 1.033 83 H CA 0.275 56.328 56.048 0.009 0.000 1.331 83 H CB 0.599 30.327 29.762 -0.056 0.000 1.414 83 H HN 0.412 nan 8.280 nan 0.000 0.545 84 E N 1.867 122.163 120.200 0.161 0.000 2.404 84 E HA -0.035 4.315 4.350 -0.000 0.000 0.261 84 E C 0.746 177.399 176.600 0.088 0.000 1.074 84 E CA -0.230 56.233 56.400 0.105 0.000 0.917 84 E CB 1.182 30.931 29.700 0.081 0.000 0.965 84 E HN 0.147 nan 8.360 nan 0.000 0.433 85 K N 1.821 122.259 120.400 0.062 0.000 2.059 85 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 85 K C 1.830 178.457 176.600 0.044 0.000 1.050 85 K CA 1.869 58.182 56.287 0.043 0.000 0.927 85 K CB -0.766 31.753 32.500 0.032 0.000 0.714 85 K HN 0.783 nan 8.250 nan 0.000 0.447 86 G N 0.249 109.079 108.800 0.050 0.000 2.744 86 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.211 86 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.211 86 G C 1.260 176.199 174.900 0.065 0.000 1.143 86 G CA 0.073 45.201 45.100 0.047 0.000 0.788 86 G HN 0.066 nan 8.290 nan 0.000 0.534 87 L N -0.008 121.274 121.223 0.098 0.000 2.515 87 L HA 0.274 4.613 4.340 -0.000 0.000 0.223 87 L C 2.676 179.625 176.870 0.132 0.000 1.079 87 L CA 0.472 55.403 54.840 0.152 0.000 0.857 87 L CB 0.223 42.428 42.059 0.243 0.000 1.050 87 L HN 0.035 nan 8.230 nan 0.000 0.476 88 V N -0.134 119.838 119.914 0.097 0.000 2.295 88 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 88 V C 2.586 178.694 176.094 0.023 0.000 1.049 88 V CA 1.849 64.195 62.300 0.077 0.000 1.024 88 V CB -0.491 31.361 31.823 0.048 0.000 0.648 88 V HN 0.443 nan 8.190 nan 0.000 0.447 89 K N 0.127 120.523 120.400 -0.007 0.000 2.057 89 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 89 K C 2.165 178.720 176.600 -0.076 0.000 1.049 89 K CA 1.600 57.856 56.287 -0.051 0.000 0.931 89 K CB -0.576 31.898 32.500 -0.042 0.000 0.714 89 K HN 0.499 nan 8.250 nan 0.000 0.440 90 G N 0.430 109.199 108.800 -0.050 0.000 2.418 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 90 G C 1.559 176.359 174.900 -0.166 0.000 1.158 90 G CA 0.927 45.983 45.100 -0.073 0.000 0.771 90 G HN 0.436 nan 8.290 nan 0.000 0.545 91 A N -0.137 122.542 122.820 -0.235 0.000 1.902 91 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 91 A C 2.582 180.004 177.584 -0.270 0.000 1.181 91 A CA 1.823 53.592 52.037 -0.446 0.000 0.623 91 A CB -1.202 17.465 19.000 -0.556 0.000 0.818 91 A HN 0.512 nan 8.150 nan 0.000 0.443 92 C N -0.517 118.660 119.300 -0.204 0.000 2.429 92 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 92 C C 2.784 177.595 174.990 -0.298 0.000 1.262 92 C CA 1.585 60.369 59.018 -0.390 0.000 1.733 92 C CB -1.414 26.018 27.740 -0.513 0.000 2.010 92 C HN 0.685 nan 8.230 nan 0.000 0.483 93 Q N 0.071 119.745 119.800 -0.209 0.000 2.167 93 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 93 Q C 2.188 178.108 176.000 -0.134 0.000 0.970 93 Q CA 1.441 57.151 55.803 -0.155 0.000 0.855 93 Q CB -0.170 28.501 28.738 -0.112 0.000 0.911 93 Q HN 0.521 nan 8.270 nan 0.000 0.438 94 K N 0.627 120.935 120.400 -0.154 0.000 2.026 94 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 94 K C 1.940 178.483 176.600 -0.095 0.000 1.048 94 K CA 1.787 57.997 56.287 -0.128 0.000 0.929 94 K CB -0.613 31.764 32.500 -0.205 0.000 0.713 94 K HN 0.004 nan 8.250 nan 0.000 0.439 95 T N 1.281 115.761 114.554 -0.123 0.000 2.788 95 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 95 T C 1.670 176.322 174.700 -0.080 0.000 1.044 95 T CA 1.410 63.473 62.100 -0.061 0.000 1.139 95 T CB -0.175 68.666 68.868 -0.045 0.000 0.867 95 T HN 0.127 nan 8.240 nan 0.000 0.454 96 L N 1.284 122.429 121.223 -0.129 0.000 2.083 96 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 96 L C 2.869 179.690 176.870 -0.081 0.000 1.083 96 L CA 1.463 56.230 54.840 -0.122 0.000 0.752 96 L CB -0.583 41.390 42.059 -0.143 0.000 0.899 96 L HN 0.378 nan 8.230 nan 0.000 0.433 97 S N -1.426 114.236 115.700 -0.063 0.000 2.387 97 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 97 S C 1.551 176.140 174.600 -0.019 0.000 1.026 97 S CA 0.852 59.029 58.200 -0.039 0.000 0.972 97 S CB -0.345 62.837 63.200 -0.030 0.000 0.814 97 S HN 0.328 nan 8.310 nan 0.000 0.477 98 D N 2.187 122.584 120.400 -0.005 0.000 2.097 98 D HA -0.001 4.639 4.640 -0.000 0.000 0.195 98 D C 1.865 178.170 176.300 0.008 0.000 0.989 98 D CA 1.015 55.027 54.000 0.020 0.000 0.827 98 D CB -0.416 40.417 40.800 0.056 0.000 0.966 98 D HN 0.371 nan 8.370 nan 0.000 0.456 99 L N -0.096 121.121 121.223 -0.009 0.000 2.376 99 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 99 L C 0.433 177.279 176.870 -0.040 0.000 1.133 99 L CA 0.362 55.189 54.840 -0.022 0.000 0.816 99 L CB -0.287 41.748 42.059 -0.041 0.000 0.933 99 L HN 0.019 nan 8.230 nan 0.000 0.449 100 K N 0.463 120.838 120.400 -0.043 0.000 3.125 100 K HA -0.166 4.154 4.320 -0.000 0.000 0.268 100 K C -0.671 175.887 176.600 -0.071 0.000 1.078 100 K CA 0.352 56.611 56.287 -0.046 0.000 0.775 100 K CB -1.822 30.660 32.500 -0.030 0.000 1.253 100 K HN 0.257 nan 8.250 nan 0.000 0.486 101 L N -0.362 120.800 121.223 -0.101 0.000 2.301 101 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 101 L C 1.074 177.865 176.870 -0.132 0.000 1.016 101 L CA -0.812 53.936 54.840 -0.154 0.000 0.821 101 L CB 1.332 43.249 42.059 -0.237 0.000 1.346 101 L HN 0.142 nan 8.230 nan 0.000 0.429 102 D N -1.581 118.742 120.400 -0.129 0.000 2.407 102 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 102 D C -0.425 175.892 176.300 0.030 0.000 1.083 102 D CA 0.265 54.242 54.000 -0.039 0.000 0.844 102 D CB 0.181 40.995 40.800 0.023 0.000 0.967 102 D HN 0.387 nan 8.370 nan 0.000 0.506 103 Y N -1.513 118.719 120.300 -0.114 0.000 2.609 103 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 103 Y C -1.701 174.102 175.900 -0.162 0.000 1.129 103 Y CA -1.656 56.357 58.100 -0.146 0.000 1.040 103 Y CB 0.929 39.307 38.460 -0.137 0.000 1.310 103 Y HN -0.242 nan 8.280 nan 0.000 0.460 104 L N 2.500 123.662 121.223 -0.103 0.000 2.334 104 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 104 L C -0.084 176.747 176.870 -0.066 0.000 1.036 104 L CA -0.505 54.230 54.840 -0.174 0.000 0.807 104 L CB 1.544 43.502 42.059 -0.168 0.000 1.231 104 L HN 0.805 nan 8.230 nan 0.000 0.438 105 D N 1.059 121.301 120.400 -0.264 0.000 2.183 105 D HA 0.041 4.681 4.640 -0.000 0.000 0.203 105 D C -0.316 175.744 176.300 -0.401 0.000 0.969 105 D CA 1.129 54.856 54.000 -0.455 0.000 0.842 105 D CB 0.298 40.377 40.800 -1.200 0.000 0.957 105 D HN 0.098 nan 8.370 nan 0.000 0.484 106 L N -0.537 120.521 121.223 -0.275 0.000 2.526 106 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 106 L C -2.221 174.700 176.870 0.085 0.000 0.943 106 L CA -1.073 53.743 54.840 -0.040 0.000 0.859 106 L CB 1.737 43.858 42.059 0.103 0.000 1.313 106 L HN -0.164 nan 8.230 nan 0.000 0.406 107 Y N 5.037 125.293 120.300 -0.073 0.000 2.361 107 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 107 Y C -1.499 174.368 175.900 -0.055 0.000 0.965 107 Y CA -1.040 57.014 58.100 -0.076 0.000 1.091 107 Y CB 1.540 39.937 38.460 -0.105 0.000 1.182 107 Y HN 0.563 nan 8.280 nan 0.000 0.450 108 L N 6.727 127.772 121.223 -0.296 0.000 2.334 108 L HA 0.526 4.865 4.340 -0.000 0.000 0.276 108 L C -0.333 176.315 176.870 -0.369 0.000 1.014 108 L CA -1.036 53.653 54.840 -0.252 0.000 0.815 108 L CB 1.945 43.898 42.059 -0.176 0.000 1.268 108 L HN 0.531 nan 8.230 nan 0.000 0.428 109 I N 2.109 122.553 120.570 -0.210 0.000 2.578 109 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 109 I C 1.353 177.470 176.117 -0.000 0.000 1.126 109 I CA 0.240 61.471 61.300 -0.114 0.000 1.380 109 I CB 0.358 38.362 38.000 0.008 0.000 1.408 109 I HN 0.726 nan 8.210 nan 0.000 0.532 110 H N 5.729 124.749 119.070 -0.083 0.000 2.321 110 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 110 H C -0.278 174.864 175.328 -0.310 0.000 1.087 110 H CA 1.263 57.245 56.048 -0.110 0.000 1.319 110 H CB 0.423 30.247 29.762 0.102 0.000 1.379 110 H HN 0.535 nan 8.280 nan 0.000 0.501 111 W N -1.447 119.895 121.300 0.070 0.000 3.107 111 W HA 0.255 4.915 4.660 -0.000 0.000 0.331 111 W C -1.802 174.678 176.519 -0.065 0.000 1.204 111 W CA -2.052 55.251 57.345 -0.070 0.000 1.184 111 W CB 1.329 30.566 29.460 -0.371 0.000 1.421 111 W HN -0.139 nan 8.180 nan 0.000 0.544 112 P HA -0.045 nan 4.420 nan 0.000 0.233 112 P C 0.511 177.688 177.300 -0.205 0.000 1.167 112 P CA 0.955 63.834 63.100 -0.368 0.000 0.770 112 P CB -0.014 31.090 31.700 -0.993 0.000 0.837 113 T N -1.650 112.685 114.554 -0.365 0.000 2.780 113 T HA 0.555 4.905 4.350 -0.000 0.000 0.294 113 T C 0.645 174.801 174.700 -0.907 0.000 0.949 113 T CA -0.698 60.963 62.100 -0.731 0.000 1.074 113 T CB 1.326 69.623 68.868 -0.952 0.000 0.910 113 T HN 0.013 nan 8.240 nan 0.000 0.501 114 G N 2.725 111.190 108.800 -0.558 0.000 2.348 114 G HA2 0.576 4.536 3.960 -0.000 0.000 0.312 114 G HA3 0.576 4.536 3.960 -0.000 0.000 0.312 114 G C -0.901 173.900 174.900 -0.166 0.000 1.126 114 G CA -0.658 44.019 45.100 -0.705 0.000 0.865 114 G HN 0.571 nan 8.290 nan 0.000 0.474 115 F N 0.202 119.943 119.950 -0.349 0.000 2.497 115 F HA 0.499 5.026 4.527 -0.000 0.000 0.331 115 F C 0.832 176.549 175.800 -0.139 0.000 1.060 115 F CA -2.052 55.832 58.000 -0.193 0.000 0.989 115 F CB 1.572 40.424 39.000 -0.247 0.000 1.245 115 F HN 0.363 nan 8.300 nan 0.000 0.486 116 K N 4.086 124.568 120.400 0.138 0.000 2.491 116 K HA 0.042 4.362 4.320 -0.000 0.000 0.279 116 K C -2.426 174.196 176.600 0.036 0.000 1.026 116 K CA -1.016 55.305 56.287 0.056 0.000 1.070 116 K CB 0.073 32.594 32.500 0.035 0.000 0.887 116 K HN 0.209 nan 8.250 nan 0.000 0.481 117 P HA 0.133 nan 4.420 nan 0.000 0.268 117 P C -0.183 177.113 177.300 -0.006 0.000 1.205 117 P CA -0.038 63.040 63.100 -0.037 0.000 0.771 117 P CB 1.241 32.930 31.700 -0.018 0.000 0.858 118 G N 1.776 110.566 108.800 -0.016 0.000 2.323 118 G HA2 0.101 4.061 3.960 -0.000 0.000 0.291 118 G HA3 0.101 4.061 3.960 -0.000 0.000 0.291 118 G C -0.083 174.845 174.900 0.047 0.000 1.278 118 G CA -0.579 44.536 45.100 0.026 0.000 0.860 118 G HN 0.275 nan 8.290 nan 0.000 0.504 119 K N 0.004 120.430 120.400 0.043 0.000 2.314 119 K HA 0.147 4.466 4.320 -0.000 0.000 0.198 119 K C 0.219 176.789 176.600 -0.051 0.000 1.045 119 K CA 0.323 56.626 56.287 0.026 0.000 0.988 119 K CB 0.258 32.762 32.500 0.006 0.000 0.783 119 K HN 0.363 nan 8.250 nan 0.000 0.484 120 E N 0.775 120.976 120.200 0.001 0.000 2.316 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.275 120 E C 0.430 177.154 176.600 0.207 0.000 1.029 120 E CA -0.020 56.390 56.400 0.016 0.000 0.871 120 E CB 0.502 30.243 29.700 0.068 0.000 1.022 120 E HN 0.008 nan 8.360 nan 0.000 0.418 121 F N 0.868 120.932 119.950 0.189 0.000 2.234 121 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 121 F C 1.082 177.097 175.800 0.358 0.000 1.087 121 F CA 0.672 58.830 58.000 0.264 0.000 1.340 121 F CB -0.184 38.782 39.000 -0.057 0.000 1.031 121 F HN 0.318 nan 8.300 nan 0.000 0.500 122 F N 1.807 122.000 119.950 0.405 0.000 2.453 122 F HA 0.339 4.866 4.527 -0.001 0.000 0.358 122 F C -2.217 173.562 175.800 -0.035 0.000 1.129 122 F CA -2.659 55.403 58.000 0.103 0.000 1.200 122 F CB 0.318 39.337 39.000 0.032 0.000 1.431 122 F HN -0.276 nan 8.300 nan 0.000 0.503 123 P HA 0.138 nan 4.420 nan 0.000 0.271 123 P C -0.711 176.570 177.300 -0.032 0.000 1.220 123 P CA 0.236 63.350 63.100 0.024 0.000 0.768 123 P CB 1.403 33.118 31.700 0.024 0.000 0.848 124 L N 2.803 124.019 121.223 -0.012 0.000 2.334 124 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 124 L C 1.044 177.899 176.870 -0.027 0.000 1.013 124 L CA -1.000 53.822 54.840 -0.031 0.000 0.816 124 L CB 1.478 43.523 42.059 -0.023 0.000 1.278 124 L HN 0.372 nan 8.230 nan 0.000 0.431 125 D N -0.040 120.340 120.400 -0.034 0.000 2.453 125 D HA 0.017 4.656 4.640 -0.000 0.000 0.282 125 D C 0.730 177.017 176.300 -0.023 0.000 1.222 125 D CA -0.355 53.629 54.000 -0.027 0.000 1.079 125 D CB 0.307 41.089 40.800 -0.030 0.000 1.128 125 D HN 0.673 nan 8.370 nan 0.000 0.568 126 E N -1.136 119.052 120.200 -0.020 0.000 2.285 126 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 126 E C 1.217 177.805 176.600 -0.020 0.000 0.997 126 E CA 0.598 56.987 56.400 -0.018 0.000 0.845 126 E CB -0.119 29.572 29.700 -0.015 0.000 0.782 126 E HN 0.150 nan 8.360 nan 0.000 0.491 127 S N -0.510 115.175 115.700 -0.024 0.000 2.575 127 S HA 0.277 4.747 4.470 -0.000 0.000 0.215 127 S C 1.259 175.840 174.600 -0.031 0.000 0.966 127 S CA 0.348 58.532 58.200 -0.026 0.000 0.911 127 S CB 0.510 63.694 63.200 -0.027 0.000 0.780 127 S HN 0.664 nan 8.310 nan 0.000 0.514 128 G N 2.703 111.483 108.800 -0.033 0.000 2.175 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 128 G C -0.178 174.692 174.900 -0.051 0.000 0.982 128 G CA -0.074 45.003 45.100 -0.038 0.000 0.641 128 G HN 0.603 nan 8.290 nan 0.000 0.527 129 N N 0.126 118.793 118.700 -0.055 0.000 2.489 129 N HA 0.515 5.255 4.740 -0.000 0.000 0.284 129 N C 0.145 175.604 175.510 -0.085 0.000 1.158 129 N CA -0.514 52.494 53.050 -0.070 0.000 0.965 129 N CB 2.049 40.497 38.487 -0.065 0.000 1.195 129 N HN 0.079 nan 8.380 nan 0.000 0.506 130 V N 1.062 120.906 119.914 -0.117 0.000 2.529 130 V HA 0.007 4.127 4.120 -0.000 0.000 0.292 130 V C 0.411 176.417 176.094 -0.147 0.000 1.028 130 V CA -0.449 61.736 62.300 -0.192 0.000 1.074 130 V CB 0.816 32.434 31.823 -0.340 0.000 0.958 130 V HN 0.391 nan 8.190 nan 0.000 0.481 131 V N 8.787 128.621 119.914 -0.133 0.000 2.408 131 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 131 V C -1.719 174.366 176.094 -0.015 0.000 1.047 131 V CA -1.423 60.837 62.300 -0.066 0.000 0.937 131 V CB 1.065 32.865 31.823 -0.039 0.000 0.999 131 V HN 0.776 nan 8.190 nan 0.000 0.472 132 P HA 0.191 nan 4.420 nan 0.000 0.277 132 P C -0.238 177.080 177.300 0.031 0.000 1.240 132 P CA -0.165 62.961 63.100 0.043 0.000 0.798 132 P CB 1.316 32.856 31.700 -0.266 0.000 0.979 133 S N 0.557 116.304 115.700 0.079 0.000 2.601 133 S HA 0.150 4.620 4.470 -0.000 0.000 0.271 133 S C 0.886 175.490 174.600 0.006 0.000 1.305 133 S CA -0.456 57.764 58.200 0.033 0.000 1.022 133 S CB -0.017 63.200 63.200 0.028 0.000 0.940 133 S HN 0.506 nan 8.310 nan 0.000 0.525 134 D N 1.273 121.675 120.400 0.003 0.000 2.328 134 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 134 D C 0.952 177.266 176.300 0.023 0.000 1.066 134 D CA 0.022 54.020 54.000 -0.003 0.000 0.861 134 D CB -0.865 39.930 40.800 -0.008 0.000 0.912 134 D HN 0.502 nan 8.370 nan 0.000 0.521 135 T N -0.941 113.641 114.554 0.047 0.000 2.856 135 T HA 0.183 4.533 4.350 -0.000 0.000 0.306 135 T C 0.439 175.190 174.700 0.086 0.000 1.062 135 T CA -0.763 61.380 62.100 0.072 0.000 1.083 135 T CB 0.941 69.872 68.868 0.105 0.000 0.984 135 T HN 0.371 nan 8.240 nan 0.000 0.542 136 N N 1.149 119.901 118.700 0.087 0.000 2.577 136 N HA 0.319 5.059 4.740 -0.000 0.000 0.285 136 N C 0.775 176.346 175.510 0.102 0.000 1.309 136 N CA -1.033 52.066 53.050 0.081 0.000 0.798 136 N CB 1.581 40.099 38.487 0.051 0.000 1.463 136 N HN 0.508 nan 8.380 nan 0.000 0.518 137 I N 0.297 120.919 120.570 0.085 0.000 2.315 137 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 137 I C 2.190 178.411 176.117 0.174 0.000 1.117 137 I CA 0.900 62.276 61.300 0.127 0.000 1.404 137 I CB -0.123 37.927 38.000 0.083 0.000 1.071 137 I HN 0.407 nan 8.210 nan 0.000 0.419 138 L N -0.053 121.249 121.223 0.130 0.000 2.109 138 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 138 L C 2.046 179.017 176.870 0.169 0.000 1.086 138 L CA 1.107 56.041 54.840 0.156 0.000 0.760 138 L CB -0.679 41.437 42.059 0.094 0.000 0.910 138 L HN 0.248 nan 8.230 nan 0.000 0.437 139 D N -0.423 120.046 120.400 0.116 0.000 2.117 139 D HA -0.128 4.511 4.640 -0.000 0.000 0.198 139 D C 2.165 178.514 176.300 0.082 0.000 0.982 139 D CA 1.528 55.581 54.000 0.089 0.000 0.828 139 D CB -0.153 40.687 40.800 0.068 0.000 0.967 139 D HN 0.235 nan 8.370 nan 0.000 0.464 140 T N 0.243 114.849 114.554 0.087 0.000 2.788 140 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 140 T C 1.659 176.394 174.700 0.058 0.000 1.044 140 T CA 0.621 62.737 62.100 0.027 0.000 1.139 140 T CB -0.244 68.570 68.868 -0.089 0.000 0.867 140 T HN 0.366 nan 8.240 nan 0.000 0.454 141 W N 1.803 123.093 121.300 -0.016 0.000 2.358 141 W HA -0.103 4.557 4.660 -0.001 0.000 0.303 141 W C 2.555 179.084 176.519 0.016 0.000 1.208 141 W CA 1.068 58.411 57.345 -0.004 0.000 1.274 141 W CB -0.334 29.134 29.460 0.013 0.000 1.138 141 W HN 0.298 nan 8.180 nan 0.000 0.515 142 A N 0.756 123.599 122.820 0.038 0.000 1.933 142 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 142 A C 2.087 179.615 177.584 -0.092 0.000 1.175 142 A CA 2.418 54.436 52.037 -0.031 0.000 0.628 142 A CB -1.189 17.834 19.000 0.037 0.000 0.814 142 A HN 0.285 nan 8.150 nan 0.000 0.444 143 A N -1.057 121.717 122.820 -0.076 0.000 1.969 143 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 143 A C 2.129 179.632 177.584 -0.134 0.000 1.169 143 A CA 1.663 53.655 52.037 -0.075 0.000 0.635 143 A CB -0.408 18.573 19.000 -0.030 0.000 0.810 143 A HN 0.432 nan 8.150 nan 0.000 0.445 144 M N -0.378 119.073 119.600 -0.248 0.000 2.175 144 M HA -0.094 4.385 4.480 -0.000 0.000 0.264 144 M C 1.801 177.872 176.300 -0.381 0.000 1.063 144 M CA 1.233 56.328 55.300 -0.343 0.000 1.119 144 M CB -1.321 30.919 32.600 -0.599 0.000 1.377 144 M HN 0.523 nan 8.290 nan 0.000 0.415 145 E N 0.647 120.596 120.200 -0.419 0.000 2.110 145 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 145 E C 1.752 178.327 176.600 -0.042 0.000 0.988 145 E CA 1.342 57.638 56.400 -0.173 0.000 0.804 145 E CB -0.093 29.554 29.700 -0.088 0.000 0.745 145 E HN 0.665 nan 8.360 nan 0.000 0.458 146 E N 0.772 120.928 120.200 -0.073 0.000 2.274 146 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 146 E C 2.049 178.606 176.600 -0.072 0.000 0.996 146 E CA 0.480 56.855 56.400 -0.042 0.000 0.840 146 E CB -0.195 29.483 29.700 -0.037 0.000 0.772 146 E HN 0.267 nan 8.360 nan 0.000 0.491 147 L N 1.027 122.184 121.223 -0.111 0.000 2.141 147 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 147 L C 2.387 179.165 176.870 -0.154 0.000 1.094 147 L CA 0.580 55.343 54.840 -0.129 0.000 0.763 147 L CB -0.349 41.627 42.059 -0.138 0.000 0.908 147 L HN 0.059 nan 8.230 nan 0.000 0.437 148 V N -0.530 119.265 119.914 -0.199 0.000 2.323 148 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 148 V C 1.989 177.970 176.094 -0.189 0.000 1.041 148 V CA 1.708 63.835 62.300 -0.289 0.000 1.025 148 V CB -0.465 30.982 31.823 -0.627 0.000 0.656 148 V HN 0.388 nan 8.190 nan 0.000 0.451 149 D N 0.069 120.422 120.400 -0.078 0.000 2.265 149 D HA -0.146 4.493 4.640 -0.000 0.000 0.208 149 D C 1.963 178.238 176.300 -0.041 0.000 0.977 149 D CA 1.076 55.070 54.000 -0.010 0.000 0.871 149 D CB -0.062 40.766 40.800 0.046 0.000 0.925 149 D HN 0.578 nan 8.370 nan 0.000 0.485 150 E N -0.989 119.172 120.200 -0.065 0.000 2.474 150 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 150 E C 1.138 177.692 176.600 -0.076 0.000 1.039 150 E CA 0.236 56.599 56.400 -0.063 0.000 0.881 150 E CB 0.719 30.383 29.700 -0.061 0.000 0.970 150 E HN 0.209 nan 8.360 nan 0.000 0.486 151 G N 1.192 109.932 108.800 -0.099 0.000 2.159 151 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 151 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 151 G C 0.865 175.710 174.900 -0.090 0.000 0.977 151 G CA 0.306 45.341 45.100 -0.108 0.000 0.652 151 G HN 0.274 nan 8.290 nan 0.000 0.531 152 L N -0.383 120.781 121.223 -0.100 0.000 2.179 152 L HA 0.260 4.600 4.340 -0.000 0.000 0.208 152 L C 1.494 178.306 176.870 -0.095 0.000 1.096 152 L CA 1.582 56.361 54.840 -0.100 0.000 0.779 152 L CB -0.212 41.755 42.059 -0.153 0.000 0.922 152 L HN 0.555 nan 8.230 nan 0.000 0.443 153 V N -4.900 114.941 119.914 -0.123 0.000 2.925 153 V HA 0.430 4.549 4.120 -0.000 0.000 0.311 153 V C 0.219 176.231 176.094 -0.136 0.000 1.104 153 V CA -0.888 61.347 62.300 -0.109 0.000 0.954 153 V CB 2.322 34.063 31.823 -0.136 0.000 1.022 153 V HN -0.150 nan 8.190 nan 0.000 0.427 154 K N 2.125 122.458 120.400 -0.110 0.000 2.211 154 K HA 0.678 4.998 4.320 -0.000 0.000 0.201 154 K C 0.587 177.098 176.600 -0.149 0.000 1.052 154 K CA 1.384 57.579 56.287 -0.154 0.000 0.973 154 K CB 0.331 32.750 32.500 -0.135 0.000 0.766 154 K HN 1.200 nan 8.250 nan 0.000 0.466 155 A N 0.491 123.248 122.820 -0.105 0.000 2.549 155 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 155 A C -1.114 176.451 177.584 -0.030 0.000 1.061 155 A CA -0.895 51.105 52.037 -0.062 0.000 0.690 155 A CB 0.950 19.967 19.000 0.029 0.000 1.287 155 A HN 0.171 nan 8.150 nan 0.000 0.402 156 I N -0.767 119.798 120.570 -0.009 0.000 2.646 156 I HA 0.987 5.156 4.170 -0.000 0.000 0.299 156 I C 0.200 176.441 176.117 0.206 0.000 1.036 156 I CA -0.761 60.548 61.300 0.015 0.000 1.074 156 I CB 2.262 40.121 38.000 -0.236 0.000 1.258 156 I HN 0.871 nan 8.210 nan 0.000 0.430 157 G N 4.214 113.132 108.800 0.196 0.000 2.782 157 G HA2 0.743 4.703 3.960 -0.000 0.000 0.304 157 G HA3 0.743 4.703 3.960 -0.000 0.000 0.304 157 G C -1.187 173.733 174.900 0.032 0.000 1.315 157 G CA -0.848 44.354 45.100 0.171 0.000 0.791 157 G HN 0.958 nan 8.290 nan 0.000 0.519 158 I N -2.912 117.536 120.570 -0.204 0.000 3.145 158 I HA 0.899 5.068 4.170 -0.000 0.000 0.313 158 I C -0.932 175.006 176.117 -0.298 0.000 1.122 158 I CA -1.112 59.880 61.300 -0.514 0.000 0.987 158 I CB 2.202 39.396 38.000 -1.343 0.000 1.236 158 I HN 0.637 nan 8.210 nan 0.000 0.453 159 S N 1.472 117.051 115.700 -0.202 0.000 2.543 159 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 159 S C -0.578 174.041 174.600 0.032 0.000 1.148 159 S CA -0.463 57.703 58.200 -0.058 0.000 0.914 159 S CB 0.788 63.913 63.200 -0.124 0.000 1.096 159 S HN 0.964 nan 8.310 nan 0.000 0.471 160 N N 1.144 119.855 118.700 0.017 0.000 2.735 160 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 160 N C -1.060 174.528 175.510 0.129 0.000 1.083 160 N CA 0.946 54.000 53.050 0.006 0.000 0.703 160 N CB -1.623 36.539 38.487 -0.541 0.000 1.005 160 N HN 0.512 nan 8.380 nan 0.000 0.550 161 F N 1.459 121.355 119.950 -0.090 0.000 2.408 161 F HA 0.231 4.758 4.527 -0.000 0.000 0.344 161 F C 1.433 177.197 175.800 -0.059 0.000 1.112 161 F CA -1.143 56.796 58.000 -0.101 0.000 1.096 161 F CB 0.647 39.585 39.000 -0.103 0.000 1.129 161 F HN 0.103 nan 8.300 nan 0.000 0.486 162 N N 2.983 121.681 118.700 -0.004 0.000 2.347 162 N HA -0.027 4.712 4.740 -0.000 0.000 0.253 162 N C 1.152 176.596 175.510 -0.110 0.000 1.274 162 N CA -0.566 52.466 53.050 -0.030 0.000 0.941 162 N CB 0.440 38.870 38.487 -0.096 0.000 1.200 162 N HN 0.793 nan 8.380 nan 0.000 0.514 163 H N 0.176 119.019 119.070 -0.378 0.000 2.457 163 H HA -0.034 4.522 4.556 -0.000 0.000 0.294 163 H C 1.555 176.558 175.328 -0.542 0.000 1.064 163 H CA 0.963 56.620 56.048 -0.652 0.000 1.330 163 H CB -0.105 28.952 29.762 -1.176 0.000 1.395 163 H HN 0.551 nan 8.280 nan 0.000 0.541 164 L N 0.458 121.079 121.223 -1.003 0.000 2.156 164 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 164 L C 2.864 179.523 176.870 -0.351 0.000 1.095 164 L CA 0.929 55.325 54.840 -0.740 0.000 0.770 164 L CB -0.213 41.466 42.059 -0.634 0.000 0.914 164 L HN 0.299 nan 8.230 nan 0.000 0.439 165 Q N -0.788 118.854 119.800 -0.265 0.000 2.079 165 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 165 Q C 2.308 178.334 176.000 0.044 0.000 0.974 165 Q CA 1.312 57.036 55.803 -0.131 0.000 0.840 165 Q CB -0.094 28.489 28.738 -0.258 0.000 0.898 165 Q HN 0.325 nan 8.270 nan 0.000 0.430 166 V N 1.424 121.379 119.914 0.070 0.000 2.332 166 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 166 V C 2.190 178.294 176.094 0.016 0.000 1.055 166 V CA 1.737 64.076 62.300 0.064 0.000 1.038 166 V CB -0.539 31.390 31.823 0.176 0.000 0.651 166 V HN 0.342 nan 8.190 nan 0.000 0.450 167 E N -0.367 119.828 120.200 -0.009 0.000 2.058 167 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 167 E C 2.276 178.852 176.600 -0.040 0.000 0.997 167 E CA 1.632 58.034 56.400 0.005 0.000 0.801 167 E CB -0.265 29.387 29.700 -0.081 0.000 0.746 167 E HN 0.536 nan 8.360 nan 0.000 0.450 168 M N 0.097 119.653 119.600 -0.073 0.000 2.082 168 M HA -0.227 4.252 4.480 -0.000 0.000 0.258 168 M C 2.411 178.670 176.300 -0.069 0.000 1.069 168 M CA 1.471 56.734 55.300 -0.062 0.000 1.102 168 M CB -0.450 32.114 32.600 -0.060 0.000 1.336 168 M HN 0.118 nan 8.290 nan 0.000 0.404 169 I N 0.052 120.549 120.570 -0.122 0.000 2.202 169 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 169 I C 2.194 178.194 176.117 -0.195 0.000 1.091 169 I CA 1.104 62.250 61.300 -0.257 0.000 1.368 169 I CB -0.383 37.275 38.000 -0.571 0.000 1.058 169 I HN 0.280 nan 8.210 nan 0.000 0.410 170 L N 0.677 121.819 121.223 -0.135 0.000 2.353 170 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 170 L C 1.370 178.220 176.870 -0.034 0.000 1.133 170 L CA 0.958 55.756 54.840 -0.071 0.000 0.798 170 L CB -0.568 41.477 42.059 -0.023 0.000 0.922 170 L HN 0.371 nan 8.230 nan 0.000 0.445 171 N N -0.351 118.331 118.700 -0.030 0.000 2.205 171 N HA 0.014 4.754 4.740 -0.000 0.000 0.201 171 N C 0.393 175.898 175.510 -0.008 0.000 1.128 171 N CA 0.126 53.169 53.050 -0.013 0.000 0.867 171 N CB 0.365 38.847 38.487 -0.008 0.000 0.996 171 N HN 0.236 nan 8.380 nan 0.000 0.503 172 K N 3.118 123.512 120.400 -0.010 0.000 2.416 172 K HA 0.082 4.402 4.320 -0.000 0.000 0.283 172 K C -2.289 174.324 176.600 0.021 0.000 1.037 172 K CA -1.071 55.224 56.287 0.014 0.000 0.995 172 K CB 0.555 33.078 32.500 0.038 0.000 0.938 172 K HN -0.067 nan 8.250 nan 0.000 0.475 173 P HA 0.010 nan 4.420 nan 0.000 0.263 173 P C 0.341 177.652 177.300 0.018 0.000 1.195 173 P CA 0.569 63.678 63.100 0.014 0.000 0.762 173 P CB 0.588 32.295 31.700 0.012 0.000 0.799 174 G N 2.045 110.850 108.800 0.008 0.000 2.143 174 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 174 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 174 G C -0.025 174.878 174.900 0.005 0.000 0.981 174 G CA -0.117 44.983 45.100 0.000 0.000 0.665 174 G HN 0.615 nan 8.290 nan 0.000 0.528 175 L N 0.538 121.777 121.223 0.026 0.000 2.700 175 L HA 0.346 4.686 4.340 -0.000 0.000 0.276 175 L C 1.479 178.337 176.870 -0.020 0.000 1.200 175 L CA 1.814 56.687 54.840 0.056 0.000 0.951 175 L CB 0.430 42.522 42.059 0.054 0.000 1.226 175 L HN 0.305 nan 8.230 nan 0.000 0.489 176 K N 3.843 124.195 120.400 -0.079 0.000 2.244 176 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 176 K C -0.540 175.727 176.600 -0.556 0.000 1.052 176 K CA 0.317 56.382 56.287 -0.371 0.000 0.980 176 K CB 0.278 32.454 32.500 -0.541 0.000 0.838 176 K HN 0.617 nan 8.250 nan 0.000 0.481 177 Y N 1.380 121.780 120.300 0.168 0.000 2.361 177 Y HA 0.316 4.866 4.550 -0.000 0.000 0.337 177 Y C -0.635 175.470 175.900 0.342 0.000 0.965 177 Y CA -1.165 57.047 58.100 0.186 0.000 1.091 177 Y CB 1.752 40.277 38.460 0.109 0.000 1.182 177 Y HN -0.273 nan 8.280 nan 0.000 0.450 178 K N 4.481 125.083 120.400 0.335 0.000 2.295 178 K HA 0.214 4.534 4.320 -0.000 0.000 0.270 178 K C -2.531 174.239 176.600 0.283 0.000 1.011 178 K CA -1.702 54.712 56.287 0.210 0.000 0.953 178 K CB 0.352 32.906 32.500 0.090 0.000 0.956 178 K HN 0.290 nan 8.250 nan 0.000 0.477 179 P HA -0.106 nan 4.420 nan 0.000 0.261 179 P C -0.488 176.856 177.300 0.074 0.000 1.183 179 P CA 0.346 63.480 63.100 0.056 0.000 0.761 179 P CB 0.791 32.294 31.700 -0.329 0.000 0.785 180 A N 3.540 126.435 122.820 0.125 0.000 1.975 180 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 180 A C 0.664 178.273 177.584 0.042 0.000 1.170 180 A CA 1.176 53.262 52.037 0.082 0.000 0.656 180 A CB 0.116 19.178 19.000 0.103 0.000 0.821 180 A HN 0.429 nan 8.150 nan 0.000 0.449 181 V N 0.037 119.970 119.914 0.032 0.000 2.851 181 V HA 0.270 4.389 4.120 -0.000 0.000 0.307 181 V C -1.075 175.003 176.094 -0.028 0.000 1.129 181 V CA -0.868 61.441 62.300 0.015 0.000 0.932 181 V CB 1.922 33.775 31.823 0.050 0.000 1.024 181 V HN 0.498 nan 8.190 nan 0.000 0.426 182 N N 3.123 121.808 118.700 -0.025 0.000 2.479 182 N HA 0.352 5.091 4.740 -0.000 0.000 0.261 182 N C -0.669 174.847 175.510 0.010 0.000 0.979 182 N CA -0.433 52.594 53.050 -0.038 0.000 0.930 182 N CB 1.302 39.782 38.487 -0.012 0.000 1.172 182 N HN 0.790 nan 8.380 nan 0.000 0.499 183 Q N 5.494 125.309 119.800 0.025 0.000 2.322 183 Q HA 0.372 4.712 4.340 -0.000 0.000 0.256 183 Q C -0.733 175.349 176.000 0.136 0.000 0.960 183 Q CA -0.433 55.430 55.803 0.100 0.000 0.934 183 Q CB 0.575 29.391 28.738 0.129 0.000 1.200 183 Q HN 0.658 nan 8.270 nan 0.000 0.435 184 I N -0.356 120.234 120.570 0.033 0.000 2.969 184 I HA 0.543 4.713 4.170 -0.000 0.000 0.307 184 I C -0.668 175.004 176.117 -0.741 0.000 1.149 184 I CA -1.275 59.908 61.300 -0.195 0.000 1.008 184 I CB 2.027 39.964 38.000 -0.106 0.000 1.232 184 I HN 0.493 nan 8.210 nan 0.000 0.435 185 E N 2.302 121.785 120.200 -1.195 0.000 2.376 185 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 185 E C -1.539 174.760 176.600 -0.501 0.000 1.009 185 E CA -0.183 55.553 56.400 -1.105 0.000 0.902 185 E CB 1.051 30.345 29.700 -0.677 0.000 0.972 185 E HN 0.733 nan 8.360 nan 0.000 0.439 186 C N 6.921 126.017 119.300 -0.340 0.000 2.989 186 C HA 0.486 4.946 4.460 -0.000 0.000 0.397 186 C C -1.417 173.500 174.990 -0.122 0.000 1.022 186 C CA -0.336 58.509 59.018 -0.289 0.000 1.232 186 C CB 0.373 28.000 27.740 -0.188 0.000 1.638 186 C HN 0.995 nan 8.230 nan 0.000 0.534 187 H N 2.349 121.495 119.070 0.127 0.000 2.863 187 H HA 0.370 4.926 4.556 -0.000 0.000 0.274 187 H C -2.849 172.652 175.328 0.289 0.000 1.457 187 H CA -1.034 55.139 56.048 0.208 0.000 1.151 187 H CB 0.467 30.320 29.762 0.151 0.000 1.844 187 H HN 0.107 nan 8.280 nan 0.000 0.562 188 P HA -0.069 nan 4.420 nan 0.000 0.225 188 P C 0.609 178.188 177.300 0.465 0.000 1.148 188 P CA 1.201 64.491 63.100 0.316 0.000 0.779 188 P CB -0.073 31.650 31.700 0.040 0.000 0.780 189 Y N -1.661 118.975 120.300 0.560 0.000 2.482 189 Y HA 0.330 4.879 4.550 -0.000 0.000 0.270 189 Y C 1.000 177.127 175.900 0.377 0.000 1.152 189 Y CA -0.482 57.898 58.100 0.468 0.000 1.292 189 Y CB -0.169 38.590 38.460 0.498 0.000 1.070 189 Y HN -0.126 nan 8.280 nan 0.000 0.528 190 L N 0.283 121.673 121.223 0.278 0.000 2.492 190 L HA 0.271 4.610 4.340 -0.000 0.000 0.259 190 L C 0.862 177.685 176.870 -0.078 0.000 1.229 190 L CA 0.072 54.922 54.840 0.017 0.000 0.903 190 L CB 0.321 42.274 42.059 -0.177 0.000 1.114 190 L HN 0.040 nan 8.230 nan 0.000 0.494 191 T N -1.902 112.677 114.554 0.043 0.000 3.043 191 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 191 T C 0.644 175.324 174.700 -0.033 0.000 1.094 191 T CA 0.616 62.741 62.100 0.042 0.000 1.127 191 T CB -0.147 68.791 68.868 0.116 0.000 0.905 191 T HN 0.555 nan 8.240 nan 0.000 0.490 192 Q N 0.326 120.107 119.800 -0.032 0.000 2.487 192 Q HA -0.208 4.131 4.340 -0.000 0.000 0.279 192 Q C 0.590 176.565 176.000 -0.041 0.000 1.228 192 Q CA 0.900 56.681 55.803 -0.037 0.000 0.873 192 Q CB -1.946 26.754 28.738 -0.064 0.000 1.260 192 Q HN 0.770 nan 8.270 nan 0.000 0.471 193 E N 0.432 120.601 120.200 -0.051 0.000 2.106 193 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 193 E C 1.653 178.190 176.600 -0.106 0.000 0.984 193 E CA 0.984 57.341 56.400 -0.071 0.000 0.806 193 E CB 0.100 29.762 29.700 -0.062 0.000 0.750 193 E HN 0.381 nan 8.360 nan 0.000 0.458 194 K N 0.411 120.704 120.400 -0.179 0.000 2.031 194 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 194 K C 2.213 178.735 176.600 -0.130 0.000 1.049 194 K CA 0.599 56.664 56.287 -0.370 0.000 0.939 194 K CB -0.138 31.832 32.500 -0.883 0.000 0.717 194 K HN 0.046 nan 8.250 nan 0.000 0.438 195 L N 1.643 122.922 121.223 0.094 0.000 2.156 195 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 195 L C 1.903 178.896 176.870 0.204 0.000 1.095 195 L CA 1.298 56.324 54.840 0.310 0.000 0.770 195 L CB -0.175 42.044 42.059 0.266 0.000 0.914 195 L HN 0.107 nan 8.230 nan 0.000 0.439 196 I N -1.017 119.598 120.570 0.076 0.000 2.252 196 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 196 I C 2.317 178.448 176.117 0.022 0.000 1.102 196 I CA 0.868 62.185 61.300 0.028 0.000 1.385 196 I CB -0.168 37.810 38.000 -0.035 0.000 1.064 196 I HN 0.300 nan 8.210 nan 0.000 0.414 197 Q N -0.258 119.548 119.800 0.009 0.000 2.167 197 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 197 Q C 1.909 177.924 176.000 0.025 0.000 0.970 197 Q CA 1.470 57.268 55.803 -0.009 0.000 0.855 197 Q CB -0.524 28.189 28.738 -0.042 0.000 0.911 197 Q HN 0.557 nan 8.270 nan 0.000 0.438 198 Y N -0.656 119.655 120.300 0.017 0.000 2.114 198 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 198 Y C 2.127 178.061 175.900 0.056 0.000 1.143 198 Y CA 1.761 59.907 58.100 0.077 0.000 1.135 198 Y CB -0.406 38.177 38.460 0.205 0.000 0.980 198 Y HN 0.127 nan 8.280 nan 0.000 0.499 199 C N 0.659 119.980 119.300 0.035 0.000 2.446 199 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 199 C C 2.580 177.497 174.990 -0.122 0.000 1.275 199 C CA 1.350 60.337 59.018 -0.052 0.000 1.727 199 C CB -1.128 26.653 27.740 0.069 0.000 2.010 199 C HN 0.631 nan 8.230 nan 0.000 0.486 200 Q N 0.963 120.714 119.800 -0.082 0.000 2.167 200 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 200 Q C 2.345 178.282 176.000 -0.106 0.000 0.970 200 Q CA 1.812 57.567 55.803 -0.080 0.000 0.855 200 Q CB -0.318 28.383 28.738 -0.061 0.000 0.911 200 Q HN 0.852 nan 8.270 nan 0.000 0.438 201 S N 0.376 115.990 115.700 -0.144 0.000 2.453 201 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 201 S C 1.549 176.043 174.600 -0.175 0.000 1.005 201 S CA 0.567 58.679 58.200 -0.147 0.000 0.949 201 S CB 0.149 63.260 63.200 -0.148 0.000 0.774 201 S HN 0.102 nan 8.310 nan 0.000 0.510 202 K N 0.804 121.058 120.400 -0.243 0.000 2.387 202 K HA 0.298 4.618 4.320 -0.000 0.000 0.198 202 K C 1.238 177.766 176.600 -0.120 0.000 1.022 202 K CA 0.544 56.708 56.287 -0.205 0.000 1.128 202 K CB -0.109 32.215 32.500 -0.293 0.000 0.853 202 K HN 0.576 nan 8.250 nan 0.000 0.523 203 G N 1.986 110.727 108.800 -0.099 0.000 2.143 203 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 203 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 203 G C 0.062 174.933 174.900 -0.047 0.000 0.991 203 G CA -0.120 44.944 45.100 -0.060 0.000 0.689 203 G HN 0.302 nan 8.290 nan 0.000 0.522 204 I N 0.997 121.531 120.570 -0.060 0.000 2.325 204 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 204 I C 0.905 177.004 176.117 -0.031 0.000 1.019 204 I CA -0.995 60.281 61.300 -0.039 0.000 1.302 204 I CB 1.576 39.550 38.000 -0.044 0.000 1.401 204 I HN -0.130 nan 8.210 nan 0.000 0.485 205 V N 7.653 127.555 119.914 -0.020 0.000 2.555 205 V HA 0.085 4.205 4.120 -0.000 0.000 0.286 205 V C 0.327 176.414 176.094 -0.012 0.000 1.044 205 V CA -0.320 61.967 62.300 -0.022 0.000 1.026 205 V CB 1.420 33.228 31.823 -0.026 0.000 0.981 205 V HN 0.377 nan 8.190 nan 0.000 0.480 206 V N 4.689 124.593 119.914 -0.016 0.000 2.407 206 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 206 V C 0.392 176.486 176.094 0.001 0.000 1.037 206 V CA -0.269 62.026 62.300 -0.008 0.000 0.900 206 V CB 1.737 33.548 31.823 -0.021 0.000 0.983 206 V HN 0.961 nan 8.190 nan 0.000 0.459 207 T N 4.583 119.156 114.554 0.031 0.000 2.758 207 T HA 0.587 4.936 4.350 -0.000 0.000 0.285 207 T C 0.150 174.888 174.700 0.063 0.000 0.981 207 T CA -0.230 61.910 62.100 0.068 0.000 0.965 207 T CB 1.373 70.319 68.868 0.130 0.000 0.927 207 T HN 0.863 nan 8.240 nan 0.000 0.448 208 A N 4.073 126.921 122.820 0.046 0.000 2.302 208 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 208 A C -0.308 177.364 177.584 0.147 0.000 1.235 208 A CA -0.627 51.424 52.037 0.023 0.000 0.876 208 A CB -0.355 18.637 19.000 -0.014 0.000 1.133 208 A HN 0.827 nan 8.150 nan 0.000 0.533 209 Y N 0.869 121.232 120.300 0.105 0.000 2.488 209 Y HA 0.584 5.133 4.550 -0.000 0.000 0.325 209 Y C 0.564 176.591 175.900 0.212 0.000 1.204 209 Y CA -1.338 56.854 58.100 0.155 0.000 1.229 209 Y CB 0.449 39.006 38.460 0.163 0.000 1.274 209 Y HN 0.730 nan 8.280 nan 0.000 0.493 210 S N 1.610 117.678 115.700 0.614 0.000 3.550 210 S HA -0.125 4.345 4.470 -0.000 0.000 0.372 210 S C -1.818 173.004 174.600 0.370 0.000 0.966 210 S CA 0.605 59.094 58.200 0.481 0.000 1.229 210 S CB -1.237 62.326 63.200 0.605 0.000 0.917 210 S HN 0.842 nan 8.310 nan 0.000 0.496 211 P HA 0.008 nan 4.420 nan 0.000 0.223 211 P C 0.905 178.314 177.300 0.180 0.000 1.151 211 P CA 0.756 63.997 63.100 0.235 0.000 0.787 211 P CB 0.015 31.817 31.700 0.170 0.000 0.788 212 L N -1.869 119.430 121.223 0.127 0.000 2.667 212 L HA 0.402 4.742 4.340 -0.000 0.000 0.232 212 L C 1.467 178.340 176.870 0.005 0.000 1.138 212 L CA 0.476 55.348 54.840 0.054 0.000 0.921 212 L CB -0.714 41.373 42.059 0.048 0.000 1.180 212 L HN 0.051 nan 8.230 nan 0.000 0.487 213 G N -0.261 108.541 108.800 0.003 0.000 2.157 213 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 213 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 213 G C 0.508 175.483 174.900 0.124 0.000 0.979 213 G CA 0.275 45.366 45.100 -0.015 0.000 0.650 213 G HN 0.308 nan 8.290 nan 0.000 0.529 214 S N -0.188 115.575 115.700 0.105 0.000 3.572 214 S HA -0.139 4.331 4.470 -0.000 0.000 0.394 214 S C -0.026 174.553 174.600 -0.035 0.000 0.923 214 S CA 1.144 59.373 58.200 0.048 0.000 1.291 214 S CB -0.310 62.972 63.200 0.138 0.000 0.914 214 S HN 0.691 nan 8.310 nan 0.000 0.545 215 P HA -0.044 nan 4.420 nan 0.000 0.226 215 P C 0.748 177.975 177.300 -0.122 0.000 1.153 215 P CA 1.299 64.371 63.100 -0.046 0.000 0.777 215 P CB -0.111 31.570 31.700 -0.033 0.000 0.794 216 D N -0.272 120.010 120.400 -0.197 0.000 2.342 216 D HA -0.037 4.602 4.640 -0.000 0.000 0.221 216 D C 0.691 176.728 176.300 -0.438 0.000 1.101 216 D CA -0.359 53.476 54.000 -0.275 0.000 0.837 216 D CB -0.690 39.947 40.800 -0.273 0.000 0.938 216 D HN 0.235 nan 8.370 nan 0.000 0.508 217 R N 1.116 121.307 120.500 -0.514 0.000 2.585 217 R HA 0.086 4.426 4.340 -0.000 0.000 0.275 217 R C -1.633 174.242 176.300 -0.709 0.000 1.018 217 R CA -0.692 54.915 56.100 -0.821 0.000 1.072 217 R CB -0.208 29.514 30.300 -0.964 0.000 0.953 217 R HN -0.127 nan 8.270 nan 0.000 0.419 218 P HA -0.089 nan 4.420 nan 0.000 0.230 218 P C -0.020 177.277 177.300 -0.005 0.000 1.158 218 P CA 0.836 63.816 63.100 -0.200 0.000 0.769 218 P CB -0.086 31.619 31.700 0.008 0.000 0.807 219 W N -1.249 120.097 121.300 0.077 0.000 3.102 219 W HA 0.685 5.345 4.660 -0.000 0.000 0.401 219 W C 0.009 176.582 176.519 0.090 0.000 1.070 219 W CA -0.921 56.469 57.345 0.076 0.000 1.921 219 W CB -1.007 28.503 29.460 0.083 0.000 1.118 219 W HN -0.164 nan 8.180 nan 0.000 0.647 220 A N 2.272 125.061 122.820 -0.052 0.000 2.511 220 A HA 0.328 4.648 4.320 -0.000 0.000 0.242 220 A C 0.283 177.927 177.584 0.100 0.000 1.069 220 A CA 0.112 52.168 52.037 0.031 0.000 0.763 220 A CB 0.228 19.199 19.000 -0.047 0.000 1.001 220 A HN 0.407 nan 8.150 nan 0.000 0.498 221 K N 2.751 123.237 120.400 0.144 0.000 2.221 221 K HA 0.447 4.767 4.320 -0.000 0.000 0.243 221 K C -1.822 174.826 176.600 0.081 0.000 0.968 221 K CA -1.806 54.548 56.287 0.112 0.000 0.846 221 K CB 1.342 33.921 32.500 0.132 0.000 1.141 221 K HN 0.442 nan 8.250 nan 0.000 0.434 222 P HA -0.141 nan 4.420 nan 0.000 0.229 222 P C 0.286 177.600 177.300 0.024 0.000 1.160 222 P CA 1.082 64.200 63.100 0.031 0.000 0.777 222 P CB 0.324 32.036 31.700 0.020 0.000 0.814 223 E N -0.481 119.740 120.200 0.036 0.000 2.463 223 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 223 E C -0.420 176.188 176.600 0.014 0.000 1.041 223 E CA -0.067 56.344 56.400 0.018 0.000 0.879 223 E CB -0.312 29.402 29.700 0.024 0.000 0.997 223 E HN 0.137 nan 8.360 nan 0.000 0.478 224 D N 3.881 124.309 120.400 0.046 0.000 2.304 224 D HA 0.215 4.854 4.640 -0.000 0.000 0.247 224 D C -1.906 174.334 176.300 -0.101 0.000 1.089 224 D CA -1.592 52.434 54.000 0.043 0.000 0.910 224 D CB 1.040 41.984 40.800 0.239 0.000 1.199 224 D HN 0.101 nan 8.370 nan 0.000 0.426 225 P HA 0.025 nan 4.420 nan 0.000 0.268 225 P C -0.626 176.556 177.300 -0.197 0.000 1.205 225 P CA -0.268 62.624 63.100 -0.346 0.000 0.771 225 P CB 0.751 32.044 31.700 -0.678 0.000 0.858 226 S N 2.138 117.802 115.700 -0.060 0.000 2.530 226 S HA 0.266 4.736 4.470 -0.000 0.000 0.322 226 S C 1.270 175.859 174.600 -0.019 0.000 1.085 226 S CA -0.788 57.396 58.200 -0.026 0.000 1.096 226 S CB 0.118 63.302 63.200 -0.026 0.000 0.988 226 S HN 0.363 nan 8.310 nan 0.000 0.466 227 L N 4.668 125.822 121.223 -0.114 0.000 2.046 227 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 227 L C 2.044 178.842 176.870 -0.120 0.000 1.077 227 L CA 1.337 56.027 54.840 -0.249 0.000 0.747 227 L CB -0.282 41.574 42.059 -0.339 0.000 0.896 227 L HN 0.692 nan 8.230 nan 0.000 0.432 228 L N -0.640 120.539 121.223 -0.073 0.000 2.353 228 L HA -0.152 4.187 4.340 -0.000 0.000 0.220 228 L C 1.835 178.682 176.870 -0.037 0.000 1.133 228 L CA 0.815 55.628 54.840 -0.044 0.000 0.798 228 L CB -0.214 41.828 42.059 -0.029 0.000 0.922 228 L HN 0.330 nan 8.230 nan 0.000 0.445 229 E N -1.317 118.860 120.200 -0.038 0.000 2.526 229 E HA 0.039 4.388 4.350 -0.000 0.000 0.208 229 E C -0.047 176.531 176.600 -0.038 0.000 0.997 229 E CA -0.085 56.295 56.400 -0.033 0.000 0.961 229 E CB 0.262 29.943 29.700 -0.031 0.000 1.030 229 E HN 0.226 nan 8.360 nan 0.000 0.483 230 D N 3.237 123.612 120.400 -0.041 0.000 2.412 230 D HA -0.013 4.626 4.640 -0.000 0.000 0.257 230 D C -1.309 174.954 176.300 -0.061 0.000 1.217 230 D CA -1.585 52.383 54.000 -0.052 0.000 0.897 230 D CB 1.423 42.193 40.800 -0.051 0.000 1.132 230 D HN -0.060 nan 8.370 nan 0.000 0.493 231 P HA -0.099 nan 4.420 nan 0.000 0.223 231 P C 1.040 178.315 177.300 -0.041 0.000 1.151 231 P CA 0.745 63.816 63.100 -0.047 0.000 0.787 231 P CB 0.413 32.085 31.700 -0.047 0.000 0.788 232 R N -0.480 119.974 120.500 -0.076 0.000 2.115 232 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 232 R C 2.476 178.805 176.300 0.048 0.000 1.100 232 R CA 0.946 57.024 56.100 -0.036 0.000 0.980 232 R CB -0.571 29.616 30.300 -0.187 0.000 0.875 232 R HN 0.254 nan 8.270 nan 0.000 0.445 233 I N 0.617 121.193 120.570 0.011 0.000 2.584 233 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 233 I C 1.922 178.055 176.117 0.026 0.000 1.145 233 I CA 0.938 62.266 61.300 0.047 0.000 1.462 233 I CB -0.080 37.922 38.000 0.004 0.000 1.102 233 I HN 0.046 nan 8.210 nan 0.000 0.433 234 K N 1.234 121.635 120.400 0.003 0.000 2.103 234 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 234 K C 2.281 178.888 176.600 0.012 0.000 1.048 234 K CA 1.554 57.842 56.287 0.001 0.000 0.930 234 K CB -0.236 32.258 32.500 -0.011 0.000 0.716 234 K HN 0.307 nan 8.250 nan 0.000 0.444 235 A N 1.424 124.255 122.820 0.018 0.000 1.902 235 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 235 A C 2.111 179.717 177.584 0.037 0.000 1.181 235 A CA 1.295 53.344 52.037 0.021 0.000 0.623 235 A CB -0.550 18.464 19.000 0.023 0.000 0.818 235 A HN 0.175 nan 8.150 nan 0.000 0.443 236 I N -0.238 120.373 120.570 0.069 0.000 2.286 236 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 236 I C 2.936 179.152 176.117 0.165 0.000 1.115 236 I CA 1.011 62.381 61.300 0.117 0.000 1.392 236 I CB -0.264 37.810 38.000 0.123 0.000 1.065 236 I HN 0.365 nan 8.210 nan 0.000 0.418 237 A N 0.674 123.555 122.820 0.102 0.000 1.873 237 A HA -0.141 4.178 4.320 -0.000 0.000 0.215 237 A C 2.554 180.158 177.584 0.034 0.000 1.186 237 A CA 1.742 53.824 52.037 0.074 0.000 0.616 237 A CB -0.894 18.122 19.000 0.025 0.000 0.823 237 A HN 0.410 nan 8.150 nan 0.000 0.442 238 A N -0.538 122.288 122.820 0.010 0.000 1.940 238 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 238 A C 2.141 179.702 177.584 -0.038 0.000 1.176 238 A CA 1.871 53.898 52.037 -0.017 0.000 0.631 238 A CB -0.438 18.552 19.000 -0.016 0.000 0.814 238 A HN 0.465 nan 8.150 nan 0.000 0.446 239 K N -1.165 119.204 120.400 -0.052 0.000 2.147 239 K HA -0.152 4.167 4.320 -0.000 0.000 0.205 239 K C 1.277 177.727 176.600 -0.251 0.000 1.049 239 K CA 1.319 57.518 56.287 -0.147 0.000 0.936 239 K CB -0.210 32.181 32.500 -0.181 0.000 0.722 239 K HN 0.654 nan 8.250 nan 0.000 0.446 240 H N 0.055 119.108 119.070 -0.028 0.000 2.551 240 H HA 0.110 4.666 4.556 -0.000 0.000 0.271 240 H C 0.065 175.307 175.328 -0.143 0.000 0.984 240 H CA 0.090 56.103 56.048 -0.059 0.000 1.164 240 H CB 0.373 30.108 29.762 -0.045 0.000 1.437 240 H HN 0.238 nan 8.280 nan 0.000 0.550 241 N N 1.340 120.012 118.700 -0.048 0.000 2.747 241 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 241 N C -0.356 175.073 175.510 -0.136 0.000 1.107 241 N CA 0.792 53.796 53.050 -0.076 0.000 0.707 241 N CB -0.370 38.078 38.487 -0.064 0.000 1.054 241 N HN 0.319 nan 8.380 nan 0.000 0.555 242 K N 0.123 120.423 120.400 -0.166 0.000 2.306 242 K HA 0.478 4.798 4.320 -0.000 0.000 0.236 242 K C 0.863 177.390 176.600 -0.121 0.000 1.013 242 K CA -0.356 55.782 56.287 -0.247 0.000 0.857 242 K CB 0.998 33.179 32.500 -0.532 0.000 1.214 242 K HN 0.192 nan 8.250 nan 0.000 0.449 243 T N -2.360 112.136 114.554 -0.097 0.000 2.849 243 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 243 T C 1.169 175.857 174.700 -0.020 0.000 1.004 243 T CA -0.229 61.845 62.100 -0.043 0.000 1.021 243 T CB 0.622 69.475 68.868 -0.025 0.000 1.013 243 T HN 0.420 nan 8.240 nan 0.000 0.527 244 T N 1.306 115.856 114.554 -0.007 0.000 2.833 244 T HA -0.017 4.332 4.350 -0.000 0.000 0.269 244 T C 2.344 177.054 174.700 0.017 0.000 1.054 244 T CA 1.272 63.374 62.100 0.004 0.000 1.135 244 T CB -0.745 68.119 68.868 -0.007 0.000 0.869 244 T HN 0.800 nan 8.240 nan 0.000 0.466 245 A N 1.456 124.285 122.820 0.017 0.000 1.902 245 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 245 A C 2.285 179.900 177.584 0.051 0.000 1.181 245 A CA 1.438 53.495 52.037 0.032 0.000 0.623 245 A CB -0.617 18.402 19.000 0.032 0.000 0.818 245 A HN 0.521 nan 8.150 nan 0.000 0.443 246 Q N -0.561 119.266 119.800 0.045 0.000 2.124 246 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 246 Q C 2.103 178.220 176.000 0.194 0.000 0.977 246 Q CA 1.531 57.383 55.803 0.082 0.000 0.850 246 Q CB -0.314 28.426 28.738 0.003 0.000 0.901 246 Q HN 0.493 nan 8.270 nan 0.000 0.429 247 V N 0.965 120.975 119.914 0.160 0.000 2.358 247 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 247 V C 2.080 178.248 176.094 0.125 0.000 1.047 247 V CA 1.493 63.903 62.300 0.183 0.000 1.035 247 V CB -0.394 31.495 31.823 0.109 0.000 0.658 247 V HN 0.367 nan 8.190 nan 0.000 0.452 248 L N -0.886 120.393 121.223 0.094 0.000 2.275 248 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 248 L C 2.177 179.138 176.870 0.151 0.000 1.119 248 L CA 1.337 56.249 54.840 0.121 0.000 0.790 248 L CB -0.341 41.765 42.059 0.078 0.000 0.919 248 L HN 0.306 nan 8.230 nan 0.000 0.443 249 I N -0.927 119.699 120.570 0.092 0.000 2.585 249 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 249 I C 2.639 178.737 176.117 -0.032 0.000 1.129 249 I CA 0.371 61.691 61.300 0.034 0.000 1.455 249 I CB -0.051 37.950 38.000 0.002 0.000 1.111 249 I HN 0.120 nan 8.210 nan 0.000 0.433 250 R N 1.241 121.719 120.500 -0.038 0.000 2.115 250 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 250 R C 2.149 178.400 176.300 -0.082 0.000 1.111 250 R CA 1.393 57.385 56.100 -0.179 0.000 0.976 250 R CB -0.817 29.263 30.300 -0.367 0.000 0.870 250 R HN 0.330 nan 8.270 nan 0.000 0.445 251 F N 2.110 121.984 119.950 -0.127 0.000 2.043 251 F HA -0.123 4.403 4.527 -0.000 0.000 0.297 251 F C -0.768 174.982 175.800 -0.084 0.000 1.121 251 F CA 1.285 59.228 58.000 -0.094 0.000 1.199 251 F CB -0.509 38.466 39.000 -0.041 0.000 0.968 251 F HN 0.113 nan 8.300 nan 0.000 0.478 252 P HA -0.176 nan 4.420 nan 0.000 0.221 252 P C 1.705 178.869 177.300 -0.226 0.000 1.150 252 P CA 1.730 64.625 63.100 -0.342 0.000 0.800 252 P CB -0.312 31.281 31.700 -0.179 0.000 0.787 253 M N -0.562 118.937 119.600 -0.168 0.000 2.159 253 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 253 M C 2.157 178.367 176.300 -0.149 0.000 1.063 253 M CA 1.808 57.018 55.300 -0.150 0.000 1.110 253 M CB -0.735 31.754 32.600 -0.185 0.000 1.374 253 M HN -0.017 nan 8.290 nan 0.000 0.411 254 Q N -0.335 119.367 119.800 -0.164 0.000 2.482 254 Q HA -0.011 4.329 4.340 -0.000 0.000 0.209 254 Q C 1.039 176.957 176.000 -0.137 0.000 0.961 254 Q CA 0.417 56.137 55.803 -0.138 0.000 0.945 254 Q CB 0.191 28.856 28.738 -0.122 0.000 1.012 254 Q HN 0.476 nan 8.270 nan 0.000 0.515 255 R N 0.427 120.815 120.500 -0.187 0.000 2.427 255 R HA 0.120 4.459 4.340 -0.000 0.000 0.262 255 R C -0.223 175.994 176.300 -0.138 0.000 0.943 255 R CA -0.140 55.850 56.100 -0.183 0.000 1.081 255 R CB 0.389 30.517 30.300 -0.285 0.000 1.166 255 R HN 0.141 nan 8.270 nan 0.000 0.534 256 N N 0.957 119.587 118.700 -0.117 0.000 2.754 256 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 256 N C -0.869 174.591 175.510 -0.083 0.000 1.093 256 N CA 0.961 53.959 53.050 -0.087 0.000 0.699 256 N CB -1.328 37.115 38.487 -0.073 0.000 1.016 256 N HN 0.283 nan 8.380 nan 0.000 0.552 257 L N -0.112 121.052 121.223 -0.098 0.000 2.334 257 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 257 L C 0.875 177.717 176.870 -0.048 0.000 1.036 257 L CA -1.083 53.710 54.840 -0.078 0.000 0.807 257 L CB 1.572 43.566 42.059 -0.108 0.000 1.231 257 L HN -0.248 nan 8.230 nan 0.000 0.438 258 V N 2.737 122.644 119.914 -0.011 0.000 2.583 258 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 258 V C 0.053 176.177 176.094 0.049 0.000 1.051 258 V CA -0.317 62.004 62.300 0.035 0.000 1.010 258 V CB 1.940 33.808 31.823 0.074 0.000 0.988 258 V HN 0.488 nan 8.190 nan 0.000 0.478 259 V N 6.824 126.768 119.914 0.050 0.000 2.656 259 V HA 0.628 4.748 4.120 -0.000 0.000 0.307 259 V C -0.358 175.770 176.094 0.057 0.000 1.051 259 V CA -0.583 61.748 62.300 0.051 0.000 0.893 259 V CB 1.929 33.761 31.823 0.016 0.000 0.999 259 V HN 0.794 nan 8.190 nan 0.000 0.426 260 I N 4.761 125.385 120.570 0.089 0.000 2.925 260 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 260 I C -2.596 173.597 176.117 0.128 0.000 1.413 260 I CA -1.819 59.526 61.300 0.074 0.000 0.932 260 I CB 1.324 39.355 38.000 0.052 0.000 1.873 260 I HN 0.375 nan 8.210 nan 0.000 0.619 261 P HA 0.015 nan 4.420 nan 0.000 0.268 261 P C -0.621 176.746 177.300 0.112 0.000 1.204 261 P CA 0.060 63.240 63.100 0.133 0.000 0.768 261 P CB 1.221 33.001 31.700 0.134 0.000 0.842 262 K N 2.225 122.673 120.400 0.079 0.000 2.183 262 K HA 0.439 4.759 4.320 -0.000 0.000 0.274 262 K C -0.912 175.688 176.600 -0.000 0.000 1.009 262 K CA -0.325 55.979 56.287 0.028 0.000 0.888 262 K CB 0.769 33.271 32.500 0.003 0.000 1.078 262 K HN 0.472 nan 8.250 nan 0.000 0.459 263 S N 2.354 118.039 115.700 -0.026 0.000 2.535 263 S HA 0.320 4.790 4.470 -0.000 0.000 0.272 263 S C -0.279 174.285 174.600 -0.060 0.000 1.149 263 S CA -0.580 57.598 58.200 -0.037 0.000 0.888 263 S CB 1.146 64.341 63.200 -0.008 0.000 1.110 263 S HN 0.420 nan 8.310 nan 0.000 0.463 264 V N 1.053 120.933 119.914 -0.057 0.000 3.319 264 V HA 0.476 4.596 4.120 -0.000 0.000 0.317 264 V C 0.161 176.229 176.094 -0.043 0.000 1.411 264 V CA -0.056 62.211 62.300 -0.055 0.000 1.112 264 V CB 0.047 31.837 31.823 -0.056 0.000 1.031 264 V HN 0.682 nan 8.190 nan 0.000 0.448 265 T N 3.069 117.602 114.554 -0.035 0.000 2.756 265 T HA 0.435 4.784 4.350 -0.000 0.000 0.290 265 T C -1.928 172.765 174.700 -0.011 0.000 0.985 265 T CA -0.879 61.208 62.100 -0.021 0.000 0.955 265 T CB 1.866 70.725 68.868 -0.016 0.000 0.930 265 T HN 0.117 nan 8.240 nan 0.000 0.451 266 P HA -0.158 nan 4.420 nan 0.000 0.216 266 P C 1.699 179.011 177.300 0.021 0.000 1.150 266 P CA 0.832 63.931 63.100 -0.002 0.000 0.837 266 P CB 0.265 31.962 31.700 -0.005 0.000 0.786 267 E N 0.067 120.280 120.200 0.021 0.000 2.208 267 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 267 E C 1.846 178.476 176.600 0.051 0.000 0.988 267 E CA 0.949 57.370 56.400 0.034 0.000 0.828 267 E CB -0.563 29.151 29.700 0.023 0.000 0.763 267 E HN 0.265 nan 8.360 nan 0.000 0.478 268 R N 0.390 120.916 120.500 0.043 0.000 2.093 268 R HA 0.157 4.497 4.340 -0.000 0.000 0.224 268 R C 2.626 178.988 176.300 0.103 0.000 1.101 268 R CA 0.903 57.038 56.100 0.058 0.000 0.979 268 R CB -0.230 30.090 30.300 0.033 0.000 0.877 268 R HN 0.160 nan 8.270 nan 0.000 0.441 269 I N 0.808 121.430 120.570 0.088 0.000 2.208 269 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 269 I C 2.553 178.848 176.117 0.297 0.000 1.097 269 I CA 1.441 62.821 61.300 0.134 0.000 1.363 269 I CB -0.344 37.647 38.000 -0.015 0.000 1.051 269 I HN 0.209 nan 8.210 nan 0.000 0.413 270 A N 0.101 123.041 122.820 0.200 0.000 1.898 270 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 270 A C 2.317 180.048 177.584 0.246 0.000 1.181 270 A CA 1.819 53.989 52.037 0.222 0.000 0.620 270 A CB -0.633 18.442 19.000 0.127 0.000 0.819 270 A HN 0.509 nan 8.150 nan 0.000 0.442 271 E N 0.057 120.360 120.200 0.171 0.000 2.077 271 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 271 E C 1.382 178.070 176.600 0.146 0.000 0.989 271 E CA 1.446 57.924 56.400 0.130 0.000 0.800 271 E CB -0.176 29.573 29.700 0.081 0.000 0.746 271 E HN 0.533 nan 8.360 nan 0.000 0.452 272 N N -0.176 118.639 118.700 0.191 0.000 2.453 272 N HA -0.118 4.621 4.740 -0.000 0.000 0.183 272 N C 1.195 176.788 175.510 0.138 0.000 1.041 272 N CA 0.571 53.726 53.050 0.174 0.000 0.900 272 N CB -0.287 38.347 38.487 0.244 0.000 0.961 272 N HN 0.243 nan 8.380 nan 0.000 0.443 273 F N 1.226 121.219 119.950 0.070 0.000 2.416 273 F HA 0.143 4.670 4.527 -0.000 0.000 0.296 273 F C 0.853 176.695 175.800 0.070 0.000 1.099 273 F CA 0.538 58.531 58.000 -0.012 0.000 1.427 273 F CB 0.243 39.259 39.000 0.026 0.000 1.079 273 F HN -0.220 nan 8.300 nan 0.000 0.536 274 K N 1.260 121.707 120.400 0.079 0.000 2.751 274 K HA 0.155 4.475 4.320 -0.000 0.000 0.252 274 K C 0.394 176.986 176.600 -0.012 0.000 1.277 274 K CA 0.127 56.447 56.287 0.055 0.000 1.226 274 K CB -0.005 32.564 32.500 0.114 0.000 1.658 274 K HN 0.240 nan 8.250 nan 0.000 0.303 275 V N -2.650 117.128 119.914 -0.226 0.000 3.330 275 V HA 0.193 4.312 4.120 -0.000 0.000 0.309 275 V C 0.627 176.446 176.094 -0.459 0.000 1.481 275 V CA -0.144 62.024 62.300 -0.220 0.000 1.068 275 V CB -0.546 31.037 31.823 -0.400 0.000 0.935 275 V HN 0.268 nan 8.190 nan 0.000 0.453 276 F N 2.303 122.197 119.950 -0.093 0.000 2.721 276 F HA 0.298 4.824 4.527 -0.000 0.000 0.301 276 F C 1.552 177.328 175.800 -0.040 0.000 1.096 276 F CA 0.390 58.313 58.000 -0.128 0.000 1.308 276 F CB 0.358 39.244 39.000 -0.190 0.000 1.086 276 F HN 0.376 nan 8.300 nan 0.000 0.587 277 D N -0.177 120.343 120.400 0.199 0.000 2.402 277 D HA 0.096 4.735 4.640 -0.000 0.000 0.216 277 D C -0.002 176.454 176.300 0.260 0.000 1.128 277 D CA -0.027 54.088 54.000 0.192 0.000 0.833 277 D CB -0.592 40.306 40.800 0.164 0.000 0.971 277 D HN 0.214 nan 8.370 nan 0.000 0.503 278 F N -1.314 118.618 119.950 -0.030 0.000 2.685 278 F HA 0.746 5.272 4.527 -0.000 0.000 0.315 278 F C -1.397 174.354 175.800 -0.082 0.000 1.126 278 F CA -1.355 56.623 58.000 -0.038 0.000 0.950 278 F CB 1.321 40.296 39.000 -0.041 0.000 1.360 278 F HN -0.258 nan 8.300 nan 0.000 0.469 279 E N 1.846 121.925 120.200 -0.201 0.000 2.272 279 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 279 E C -1.493 174.925 176.600 -0.304 0.000 0.877 279 E CA -0.921 55.278 56.400 -0.334 0.000 0.755 279 E CB 2.578 32.206 29.700 -0.119 0.000 1.192 279 E HN 0.681 nan 8.360 nan 0.000 0.422 280 L N 2.684 123.682 121.223 -0.376 0.000 2.367 280 L HA 0.175 4.515 4.340 -0.000 0.000 0.275 280 L C 0.828 177.677 176.870 -0.034 0.000 1.129 280 L CA -0.268 54.450 54.840 -0.204 0.000 0.839 280 L CB 0.697 42.669 42.059 -0.145 0.000 1.133 280 L HN 0.558 nan 8.230 nan 0.000 0.453 281 S N 0.907 116.655 115.700 0.081 0.000 2.589 281 S HA 0.022 4.492 4.470 -0.000 0.000 0.265 281 S C 1.260 175.880 174.600 0.032 0.000 1.342 281 S CA -0.200 58.039 58.200 0.064 0.000 1.005 281 S CB 1.143 64.397 63.200 0.091 0.000 0.909 281 S HN 0.730 nan 8.310 nan 0.000 0.555 282 S N 0.132 115.844 115.700 0.019 0.000 2.423 282 S HA -0.200 4.269 4.470 -0.000 0.000 0.231 282 S C 1.821 176.426 174.600 0.009 0.000 1.014 282 S CA 1.033 59.239 58.200 0.010 0.000 0.965 282 S CB -0.710 62.492 63.200 0.003 0.000 0.785 282 S HN 0.834 nan 8.310 nan 0.000 0.495 283 Q N 1.211 121.020 119.800 0.014 0.000 2.079 283 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 283 Q C 1.258 177.256 176.000 -0.004 0.000 0.974 283 Q CA 1.652 57.458 55.803 0.005 0.000 0.840 283 Q CB -0.173 28.573 28.738 0.013 0.000 0.898 283 Q HN 0.490 nan 8.270 nan 0.000 0.430 284 D N 0.056 120.469 120.400 0.022 0.000 2.097 284 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 284 D C 1.958 178.229 176.300 -0.048 0.000 0.989 284 D CA 1.151 55.157 54.000 0.011 0.000 0.827 284 D CB -0.112 40.736 40.800 0.080 0.000 0.966 284 D HN 0.299 nan 8.370 nan 0.000 0.456 285 M N 0.568 120.170 119.600 0.004 0.000 2.065 285 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 285 M C 2.312 178.628 176.300 0.027 0.000 1.069 285 M CA 1.345 56.685 55.300 0.067 0.000 1.110 285 M CB -1.516 31.135 32.600 0.086 0.000 1.328 285 M HN -0.028 nan 8.290 nan 0.000 0.405 286 T N 0.479 115.025 114.554 -0.012 0.000 2.788 286 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 286 T C 1.811 176.436 174.700 -0.126 0.000 1.044 286 T CA 1.915 63.992 62.100 -0.039 0.000 1.139 286 T CB -0.354 68.498 68.868 -0.028 0.000 0.867 286 T HN 0.434 nan 8.240 nan 0.000 0.454 287 T N 2.393 116.838 114.554 -0.181 0.000 2.708 287 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 287 T C 1.979 176.220 174.700 -0.765 0.000 1.037 287 T CA 0.880 62.770 62.100 -0.349 0.000 1.146 287 T CB -0.452 68.273 68.868 -0.238 0.000 0.865 287 T HN 0.257 nan 8.240 nan 0.000 0.435 288 L N 0.359 121.204 121.223 -0.630 0.000 2.131 288 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 288 L C 2.388 178.970 176.870 -0.481 0.000 1.092 288 L CA 0.950 55.312 54.840 -0.797 0.000 0.759 288 L CB -0.548 40.901 42.059 -1.018 0.000 0.903 288 L HN 0.248 nan 8.230 nan 0.000 0.435 289 L N -0.579 120.542 121.223 -0.170 0.000 2.201 289 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 289 L C 2.690 179.553 176.870 -0.012 0.000 1.105 289 L CA 1.271 56.143 54.840 0.054 0.000 0.775 289 L CB -0.453 41.660 42.059 0.091 0.000 0.913 289 L HN 0.363 nan 8.230 nan 0.000 0.440 290 S N -1.480 114.132 115.700 -0.147 0.000 2.555 290 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 290 S C 1.520 176.194 174.600 0.124 0.000 0.978 290 S CA 0.325 58.497 58.200 -0.046 0.000 0.934 290 S CB -0.391 62.762 63.200 -0.078 0.000 0.766 290 S HN 0.362 nan 8.310 nan 0.000 0.533 291 Y N 2.084 122.436 120.300 0.086 0.000 2.529 291 Y HA 0.372 4.922 4.550 -0.000 0.000 0.290 291 Y C 0.940 176.963 175.900 0.205 0.000 1.177 291 Y CA -1.675 56.509 58.100 0.139 0.000 1.305 291 Y CB -1.543 37.026 38.460 0.181 0.000 1.047 291 Y HN 0.351 nan 8.280 nan 0.000 0.522 292 N N 1.323 120.205 118.700 0.304 0.000 2.412 292 N HA -0.046 4.694 4.740 -0.000 0.000 0.258 292 N C 0.934 176.565 175.510 0.201 0.000 1.236 292 N CA 0.520 53.729 53.050 0.265 0.000 0.882 292 N CB 0.482 39.073 38.487 0.174 0.000 1.066 292 N HN 0.166 nan 8.380 nan 0.000 0.465 293 R N 1.658 122.287 120.500 0.215 0.000 2.487 293 R HA 0.207 4.547 4.340 -0.000 0.000 0.272 293 R C -0.414 175.996 176.300 0.184 0.000 0.928 293 R CA -0.298 55.881 56.100 0.132 0.000 1.077 293 R CB 0.135 30.446 30.300 0.018 0.000 1.265 293 R HN 0.676 nan 8.270 nan 0.000 0.537 294 N N 0.298 119.127 118.700 0.213 0.000 2.740 294 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 294 N C -1.175 174.493 175.510 0.264 0.000 1.062 294 N CA 1.071 54.234 53.050 0.188 0.000 0.704 294 N CB -1.269 37.295 38.487 0.128 0.000 0.968 294 N HN 0.323 nan 8.380 nan 0.000 0.547 295 W N 1.647 123.042 121.300 0.157 0.000 2.335 295 W HA 0.352 5.012 4.660 -0.000 0.000 0.307 295 W C 0.096 176.767 176.519 0.253 0.000 1.117 295 W CA -0.682 56.779 57.345 0.194 0.000 1.228 295 W CB 0.624 30.213 29.460 0.216 0.000 1.240 295 W HN -0.033 nan 8.180 nan 0.000 0.468 296 R N 5.194 125.546 120.500 -0.245 0.000 2.294 296 R HA 0.298 4.638 4.340 -0.000 0.000 0.319 296 R C 0.625 176.555 176.300 -0.617 0.000 0.984 296 R CA -0.712 55.196 56.100 -0.321 0.000 0.861 296 R CB 1.813 31.976 30.300 -0.228 0.000 1.104 296 R HN 0.493 nan 8.270 nan 0.000 0.451 297 V N 1.269 120.932 119.914 -0.418 0.000 2.307 297 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 297 V C 0.692 177.028 176.094 0.404 0.000 1.045 297 V CA 1.357 63.621 62.300 -0.061 0.000 1.024 297 V CB 0.135 32.052 31.823 0.156 0.000 0.651 297 V HN 0.796 nan 8.190 nan 0.000 0.449 298 C N 0.881 120.411 119.300 0.383 0.000 2.242 298 C HA 0.706 5.166 4.460 -0.000 0.000 0.317 298 C C 1.207 176.432 174.990 0.392 0.000 1.087 298 C CA -0.375 58.942 59.018 0.498 0.000 1.535 298 C CB -0.239 27.950 27.740 0.748 0.000 1.893 298 C HN 0.514 nan 8.230 nan 0.000 0.426 299 A N 2.365 125.308 122.820 0.205 0.000 2.390 299 A HA 0.396 4.716 4.320 -0.000 0.000 0.232 299 A C 0.885 178.713 177.584 0.407 0.000 1.233 299 A CA -0.126 52.101 52.037 0.317 0.000 0.907 299 A CB -0.152 18.934 19.000 0.144 0.000 0.967 299 A HN 1.008 nan 8.150 nan 0.000 0.512 300 L N -0.539 120.745 121.223 0.101 0.000 3.795 300 L HA -0.201 4.138 4.340 -0.000 0.000 0.489 300 L C 0.665 177.526 176.870 -0.015 0.000 1.259 300 L CA 0.350 55.117 54.840 -0.123 0.000 0.765 300 L CB -1.454 40.371 42.059 -0.390 0.000 1.519 300 L HN 0.493 nan 8.230 nan 0.000 0.842 301 L N -0.241 120.908 121.223 -0.123 0.000 2.376 301 L HA -0.079 4.260 4.340 -0.000 0.000 0.219 301 L C 2.164 178.935 176.870 -0.165 0.000 1.133 301 L CA 1.145 55.908 54.840 -0.128 0.000 0.816 301 L CB -0.290 41.678 42.059 -0.152 0.000 0.933 301 L HN 0.862 nan 8.230 nan 0.000 0.449 302 S N -1.971 113.627 115.700 -0.170 0.000 2.515 302 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 302 S C 1.322 175.851 174.600 -0.118 0.000 0.987 302 S CA 0.221 58.331 58.200 -0.150 0.000 0.936 302 S CB -0.469 62.627 63.200 -0.174 0.000 0.766 302 S HN 0.445 nan 8.310 nan 0.000 0.528 303 C N 1.325 120.559 119.300 -0.110 0.000 2.863 303 C HA 0.433 4.893 4.460 -0.000 0.000 0.284 303 C C 2.114 176.977 174.990 -0.211 0.000 1.426 303 C CA -0.158 58.829 59.018 -0.052 0.000 1.782 303 C CB -1.460 26.314 27.740 0.056 0.000 2.554 303 C HN 0.661 nan 8.230 nan 0.000 0.566 304 T N -0.048 114.231 114.554 -0.459 0.000 3.051 304 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 304 T C 1.745 176.253 174.700 -0.320 0.000 1.127 304 T CA 1.686 63.256 62.100 -0.883 0.000 1.107 304 T CB -0.053 68.463 68.868 -0.587 0.000 0.898 304 T HN 0.517 nan 8.240 nan 0.000 0.517 305 S N -0.275 115.354 115.700 -0.118 0.000 2.535 305 S HA 0.133 4.602 4.470 -0.000 0.000 0.214 305 S C 0.479 175.118 174.600 0.064 0.000 0.980 305 S CA -0.489 57.709 58.200 -0.003 0.000 0.907 305 S CB -0.128 63.051 63.200 -0.034 0.000 0.790 305 S HN 0.591 nan 8.310 nan 0.000 0.510 306 H N 3.199 122.264 119.070 -0.008 0.000 2.897 306 H HA 0.028 4.584 4.556 -0.000 0.000 0.347 306 H C 1.373 176.735 175.328 0.057 0.000 1.068 306 H CA 0.789 56.854 56.048 0.029 0.000 1.426 306 H CB 0.740 30.536 29.762 0.057 0.000 1.410 306 H HN 0.276 nan 8.280 nan 0.000 0.597 307 K N 2.977 123.403 120.400 0.043 0.000 2.281 307 K HA -0.129 4.190 4.320 -0.000 0.000 0.203 307 K C -0.076 176.626 176.600 0.170 0.000 1.046 307 K CA 1.792 58.127 56.287 0.080 0.000 0.938 307 K CB 0.325 32.804 32.500 -0.035 0.000 0.737 307 K HN 0.442 nan 8.250 nan 0.000 0.458 308 D N 0.053 120.658 120.400 0.342 0.000 2.462 308 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 308 D C -0.725 175.533 176.300 -0.070 0.000 1.173 308 D CA -0.424 53.619 54.000 0.072 0.000 0.831 308 D CB -0.100 40.693 40.800 -0.011 0.000 1.001 308 D HN 0.147 nan 8.370 nan 0.000 0.499 309 Y N 3.656 123.895 120.300 -0.103 0.000 2.721 309 Y HA 0.004 4.554 4.550 -0.000 0.000 0.329 309 Y C -1.262 174.416 175.900 -0.370 0.000 1.211 309 Y CA -1.105 56.830 58.100 -0.276 0.000 1.512 309 Y CB 0.954 39.251 38.460 -0.272 0.000 1.249 309 Y HN -0.043 nan 8.280 nan 0.000 0.549 310 P HA -0.048 nan 4.420 nan 0.000 0.235 310 P C 0.211 177.119 177.300 -0.653 0.000 1.177 310 P CA 0.980 63.552 63.100 -0.879 0.000 0.785 310 P CB 0.261 31.373 31.700 -0.981 0.000 0.885 311 F N -1.350 118.101 119.950 -0.832 0.000 2.639 311 F HA 0.261 4.787 4.527 -0.000 0.000 0.300 311 F C 1.904 177.673 175.800 -0.051 0.000 1.109 311 F CA -0.645 57.125 58.000 -0.383 0.000 1.335 311 F CB -1.233 37.562 39.000 -0.341 0.000 1.014 311 F HN 0.048 nan 8.300 nan 0.000 0.537 312 H N -1.188 118.021 119.070 0.230 0.000 2.415 312 H HA 0.048 4.604 4.556 -0.000 0.000 0.297 312 H C 0.927 176.338 175.328 0.139 0.000 1.048 312 H CA 0.279 56.464 56.048 0.229 0.000 1.365 312 H CB 0.373 30.260 29.762 0.209 0.000 1.421 312 H HN -0.039 nan 8.280 nan 0.000 0.533 313 E N 1.219 121.538 120.200 0.198 0.000 2.404 313 E HA -0.084 4.266 4.350 -0.000 0.000 0.261 313 E C 0.993 177.688 176.600 0.159 0.000 1.074 313 E CA 0.151 56.621 56.400 0.117 0.000 0.917 313 E CB 0.910 30.608 29.700 -0.003 0.000 0.965 313 E HN 0.462 nan 8.360 nan 0.000 0.433 314 E N 1.298 121.605 120.200 0.179 0.000 2.085 314 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 314 E C 0.352 177.169 176.600 0.362 0.000 0.994 314 E CA 1.278 57.835 56.400 0.263 0.000 0.801 314 E CB 0.168 30.061 29.700 0.321 0.000 0.743 314 E HN 0.422 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.007 119.950 0.095 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.048 58.000 0.081 0.000 1.383 315 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574