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 3i41_1_A DATA FIRST_RESID 8 DATA SEQUENCE TDLKLVSHNV YMLSTVLYPN WGQYKRADLI GQSSYIKNND VVIFNEAFDN DATA SEQUENCE GASDKLLSNV KKEYPYQTPV LGRSQSGWDK TEGSYSSTVA EDGGVAIVSK DATA SEQUENCE YPIKEKIQHV FKSGcGFDND SNKGFVYTKI EKNGKNVHVI GTHTQSEDSR DATA SEQUENCE cGAGHDRKIR AEQMKEISDF VKKKNIPKDE TVYIGGDLNV NKGTPEFKDM DATA SEQUENCE LKNLNVNDVL YAGHNSTWDP QSNSIAKYNY PNGKPEHLDY IFTDKDHKQP DATA SEQUENCE KQLVNEVVTE KPKPWDVYAA AYYYVYNDFS DHYPIKAYSK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.719 174.700 0.032 0.000 1.109 8 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 8 T CB 0.000 68.861 68.868 -0.013 0.000 0.612 9 D N 1.595 122.034 120.400 0.064 0.000 2.357 9 D HA 0.446 5.040 4.640 -0.076 0.000 0.242 9 D C 0.224 176.589 176.300 0.108 0.000 1.153 9 D CA -0.209 53.877 54.000 0.144 0.000 0.918 9 D CB 0.552 41.461 40.800 0.182 0.000 1.181 9 D HN 0.450 nan 8.370 nan 0.000 0.435 10 L N -0.424 120.880 121.223 0.135 0.000 2.323 10 L HA 0.464 4.758 4.340 -0.076 0.000 0.265 10 L C 0.321 177.195 176.870 0.007 0.000 1.012 10 L CA -1.232 53.609 54.840 0.002 0.000 0.820 10 L CB 1.776 43.713 42.059 -0.203 0.000 1.334 10 L HN 0.285 nan 8.230 nan 0.000 0.427 11 K N 2.267 122.681 120.400 0.024 0.000 2.235 11 K HA 0.685 4.959 4.320 -0.076 0.000 0.266 11 K C -1.399 175.190 176.600 -0.019 0.000 0.980 11 K CA -0.529 55.791 56.287 0.054 0.000 0.849 11 K CB 1.572 34.117 32.500 0.075 0.000 1.098 11 K HN 0.240 nan 8.250 nan 0.000 0.445 12 L N 1.694 122.882 121.223 -0.057 0.000 2.309 12 L HA 0.613 4.908 4.340 -0.076 0.000 0.261 12 L C -0.653 176.173 176.870 -0.073 0.000 1.021 12 L CA -1.075 53.691 54.840 -0.125 0.000 0.823 12 L CB 1.731 43.640 42.059 -0.250 0.000 1.366 12 L HN 0.208 nan 8.230 nan 0.000 0.423 13 V N -0.110 119.728 119.914 -0.127 0.000 2.735 13 V HA 0.704 4.779 4.120 -0.076 0.000 0.310 13 V C -0.664 175.340 176.094 -0.150 0.000 1.061 13 V CA -0.465 61.779 62.300 -0.093 0.000 0.913 13 V CB 2.177 33.970 31.823 -0.049 0.000 1.005 13 V HN 0.755 nan 8.190 nan 0.000 0.428 14 S N 3.006 118.650 115.700 -0.093 0.000 2.502 14 S HA 0.642 5.067 4.470 -0.076 0.000 0.304 14 S C -1.196 173.414 174.600 0.016 0.000 1.097 14 S CA -0.439 57.710 58.200 -0.085 0.000 1.045 14 S CB 0.706 63.873 63.200 -0.055 0.000 1.019 14 S HN 0.917 nan 8.310 nan 0.000 0.481 15 H N 3.794 122.803 119.070 -0.102 0.000 2.877 15 H HA 0.298 4.808 4.556 -0.076 0.000 0.347 15 H C -0.994 174.313 175.328 -0.035 0.000 1.042 15 H CA -0.780 55.253 56.048 -0.025 0.000 1.276 15 H CB 0.971 30.790 29.762 0.095 0.000 1.681 15 H HN 0.609 nan 8.280 nan 0.000 0.521 16 N N 4.476 123.112 118.700 -0.107 0.000 2.399 16 N HA -0.024 4.671 4.740 -0.076 0.000 0.259 16 N C 0.895 176.117 175.510 -0.479 0.000 1.160 16 N CA 0.075 52.898 53.050 -0.377 0.000 0.946 16 N CB 1.067 39.133 38.487 -0.701 0.000 1.156 16 N HN 0.508 nan 8.380 nan 0.000 0.489 17 V N 2.470 122.138 119.914 -0.409 0.000 3.649 17 V HA 0.148 4.223 4.120 -0.076 0.000 0.275 17 V C 0.492 176.478 176.094 -0.180 0.000 1.281 17 V CA -0.252 61.809 62.300 -0.398 0.000 1.143 17 V CB -1.839 29.810 31.823 -0.290 0.000 0.892 17 V HN 0.667 nan 8.190 nan 0.000 0.441 18 Y N 1.038 121.134 120.300 -0.340 0.000 3.027 18 Y HA -0.223 4.282 4.550 -0.076 0.000 0.195 18 Y C 0.424 176.165 175.900 -0.266 0.000 1.381 18 Y CA 0.177 58.103 58.100 -0.290 0.000 1.015 18 Y CB -1.119 37.162 38.460 -0.299 0.000 1.329 18 Y HN 0.385 nan 8.280 nan 0.000 0.462 19 M N 3.685 123.108 119.600 -0.294 0.000 3.307 19 M HA 0.280 4.715 4.480 -0.076 0.000 0.222 19 M C -0.026 176.177 176.300 -0.162 0.000 1.243 19 M CA -0.279 54.862 55.300 -0.265 0.000 1.270 19 M CB -0.589 31.853 32.600 -0.263 0.000 1.187 19 M HN 0.283 nan 8.290 nan 0.000 0.598 20 L N 0.462 121.517 121.223 -0.281 0.000 2.492 20 L HA 0.044 4.339 4.340 -0.076 0.000 0.280 20 L C 1.305 178.216 176.870 0.068 0.000 1.240 20 L CA 0.016 54.781 54.840 -0.124 0.000 0.831 20 L CB 0.209 41.941 42.059 -0.545 0.000 1.100 20 L HN 0.486 nan 8.230 nan 0.000 0.505 21 S N 0.202 116.014 115.700 0.186 0.000 2.626 21 S HA -0.069 4.355 4.470 -0.076 0.000 0.303 21 S C 1.295 176.025 174.600 0.216 0.000 1.256 21 S CA 0.003 58.314 58.200 0.185 0.000 1.069 21 S CB 0.381 63.680 63.200 0.164 0.000 0.807 21 S HN 0.789 nan 8.310 nan 0.000 0.500 22 T N 2.584 117.232 114.554 0.156 0.000 3.118 22 T HA 0.021 4.325 4.350 -0.076 0.000 0.260 22 T C 1.514 176.289 174.700 0.126 0.000 1.139 22 T CA 0.810 63.012 62.100 0.170 0.000 1.085 22 T CB -0.206 68.781 68.868 0.199 0.000 0.934 22 T HN 0.440 nan 8.240 nan 0.000 0.518 23 V N 0.721 120.690 119.914 0.091 0.000 2.331 23 V HA 0.076 4.151 4.120 -0.076 0.000 0.242 23 V C 2.480 178.563 176.094 -0.017 0.000 1.034 23 V CA 0.742 63.066 62.300 0.039 0.000 1.027 23 V CB -0.710 31.130 31.823 0.028 0.000 0.667 23 V HN 0.304 nan 8.190 nan 0.000 0.457 24 L N -1.107 120.084 121.223 -0.054 0.000 2.093 24 L HA -0.026 4.269 4.340 -0.076 0.000 0.208 24 L C 0.695 177.247 176.870 -0.529 0.000 1.085 24 L CA 1.714 56.367 54.840 -0.311 0.000 0.755 24 L CB -0.456 41.384 42.059 -0.365 0.000 0.904 24 L HN 0.413 nan 8.230 nan 0.000 0.435 25 Y N -2.104 118.240 120.300 0.074 0.000 2.584 25 Y HA 0.315 4.820 4.550 -0.075 0.000 0.358 25 Y C -1.778 174.185 175.900 0.105 0.000 1.028 25 Y CA -1.978 56.190 58.100 0.113 0.000 1.148 25 Y CB 0.264 38.855 38.460 0.217 0.000 1.126 25 Y HN 0.004 nan 8.280 nan 0.000 0.658 26 P HA -0.078 nan 4.420 nan 0.000 0.225 26 P C 0.139 177.523 177.300 0.139 0.000 1.148 26 P CA 1.365 64.543 63.100 0.131 0.000 0.779 26 P CB 0.361 32.107 31.700 0.077 0.000 0.780 27 N N -2.162 116.606 118.700 0.113 0.000 2.553 27 N HA 0.088 4.783 4.740 -0.076 0.000 0.298 27 N C -0.335 175.185 175.510 0.018 0.000 1.596 27 N CA -0.116 52.971 53.050 0.062 0.000 0.910 27 N CB -0.101 38.389 38.487 0.005 0.000 1.336 27 N HN 0.248 nan 8.380 nan 0.000 0.497 28 W N 0.276 121.631 121.300 0.092 0.000 3.223 28 W HA 0.228 4.844 4.660 -0.073 0.000 0.389 28 W C 1.161 177.710 176.519 0.050 0.000 1.118 28 W CA -0.362 57.012 57.345 0.049 0.000 1.902 28 W CB 0.653 30.075 29.460 -0.062 0.000 1.094 28 W HN 0.288 nan 8.180 nan 0.000 0.666 29 G N 1.281 110.265 108.800 0.307 0.000 2.225 29 G HA2 -0.429 3.486 3.960 -0.076 0.000 0.267 29 G HA3 -0.429 3.486 3.960 -0.076 0.000 0.267 29 G C 0.789 175.641 174.900 -0.080 0.000 1.024 29 G CA 0.708 45.855 45.100 0.078 0.000 0.784 29 G HN 0.337 nan 8.290 nan 0.000 0.507 30 Q N -1.105 118.711 119.800 0.026 0.000 2.045 30 Q HA -0.128 4.167 4.340 -0.076 0.000 0.206 30 Q C 2.159 178.067 176.000 -0.154 0.000 0.991 30 Q CA 2.412 58.158 55.803 -0.096 0.000 0.851 30 Q CB -0.329 28.350 28.738 -0.098 0.000 0.911 30 Q HN 0.751 nan 8.270 nan 0.000 0.418 31 Y N 0.536 120.796 120.300 -0.068 0.000 2.200 31 Y HA -0.172 4.333 4.550 -0.074 0.000 0.290 31 Y C 2.140 177.983 175.900 -0.095 0.000 1.137 31 Y CA 1.216 59.277 58.100 -0.065 0.000 1.163 31 Y CB -0.003 38.442 38.460 -0.025 0.000 0.988 31 Y HN 0.013 nan 8.280 nan 0.000 0.518 32 K N -0.050 120.364 120.400 0.024 0.000 2.063 32 K HA -0.203 4.072 4.320 -0.076 0.000 0.208 32 K C 2.124 178.596 176.600 -0.213 0.000 1.048 32 K CA 1.574 57.805 56.287 -0.093 0.000 0.928 32 K CB -0.161 32.236 32.500 -0.172 0.000 0.713 32 K HN 0.294 nan 8.250 nan 0.000 0.442 33 R N -0.128 120.177 120.500 -0.326 0.000 2.115 33 R HA -0.005 4.290 4.340 -0.076 0.000 0.226 33 R C 2.305 178.541 176.300 -0.106 0.000 1.100 33 R CA 0.843 56.779 56.100 -0.274 0.000 0.980 33 R CB -0.174 29.936 30.300 -0.317 0.000 0.875 33 R HN 0.158 nan 8.270 nan 0.000 0.445 34 A N 1.593 124.327 122.820 -0.143 0.000 1.940 34 A HA -0.206 4.069 4.320 -0.076 0.000 0.219 34 A C 1.423 178.963 177.584 -0.074 0.000 1.176 34 A CA 1.823 53.773 52.037 -0.145 0.000 0.631 34 A CB -0.296 18.577 19.000 -0.212 0.000 0.814 34 A HN 0.143 nan 8.150 nan 0.000 0.446 35 D N -0.058 120.322 120.400 -0.034 0.000 2.103 35 D HA -0.062 4.532 4.640 -0.076 0.000 0.199 35 D C 1.974 178.297 176.300 0.040 0.000 0.978 35 D CA 0.956 54.959 54.000 0.005 0.000 0.829 35 D CB -0.345 40.471 40.800 0.026 0.000 0.981 35 D HN 0.444 nan 8.370 nan 0.000 0.464 36 L N 0.389 121.653 121.223 0.068 0.000 2.046 36 L HA -0.111 4.184 4.340 -0.076 0.000 0.208 36 L C 2.471 179.507 176.870 0.277 0.000 1.077 36 L CA 0.658 55.622 54.840 0.206 0.000 0.747 36 L CB -0.317 41.870 42.059 0.214 0.000 0.896 36 L HN 0.014 nan 8.230 nan 0.000 0.432 37 I N 0.009 120.677 120.570 0.163 0.000 2.163 37 I HA -0.234 3.891 4.170 -0.076 0.000 0.243 37 I C 2.611 178.646 176.117 -0.137 0.000 1.085 37 I CA 1.563 62.817 61.300 -0.077 0.000 1.347 37 I CB -0.852 37.135 38.000 -0.021 0.000 1.044 37 I HN 0.284 nan 8.210 nan 0.000 0.408 38 G N -0.202 108.563 108.800 -0.057 0.000 2.448 38 G HA2 -0.235 3.680 3.960 -0.076 0.000 0.219 38 G HA3 -0.235 3.680 3.960 -0.076 0.000 0.219 38 G C 1.530 176.404 174.900 -0.042 0.000 1.127 38 G CA 0.428 45.498 45.100 -0.051 0.000 0.766 38 G HN 0.445 nan 8.290 nan 0.000 0.552 39 Q N 0.406 120.205 119.800 -0.001 0.000 2.392 39 Q HA 0.145 4.440 4.340 -0.076 0.000 0.203 39 Q C 1.447 177.467 176.000 0.034 0.000 0.917 39 Q CA 0.102 55.923 55.803 0.031 0.000 0.939 39 Q CB 0.401 29.186 28.738 0.078 0.000 1.063 39 Q HN 0.521 nan 8.270 nan 0.000 0.516 40 S N -1.030 114.647 115.700 -0.037 0.000 2.589 40 S HA 0.148 4.573 4.470 -0.076 0.000 0.265 40 S C 0.957 175.501 174.600 -0.094 0.000 1.342 40 S CA -0.436 57.737 58.200 -0.044 0.000 1.005 40 S CB 1.498 64.466 63.200 -0.386 0.000 0.909 40 S HN 0.029 nan 8.310 nan 0.000 0.555 41 S N 0.567 116.273 115.700 0.010 0.000 2.406 41 S HA 0.006 4.431 4.470 -0.076 0.000 0.224 41 S C 1.569 176.132 174.600 -0.061 0.000 1.030 41 S CA 0.852 59.047 58.200 -0.008 0.000 0.958 41 S CB -0.733 62.500 63.200 0.056 0.000 0.811 41 S HN 0.897 nan 8.310 nan 0.000 0.489 42 Y N 2.703 122.971 120.300 -0.053 0.000 2.333 42 Y HA -0.069 4.435 4.550 -0.078 0.000 0.290 42 Y C 1.670 177.524 175.900 -0.077 0.000 1.144 42 Y CA 0.809 58.865 58.100 -0.074 0.000 1.228 42 Y CB -0.999 37.395 38.460 -0.109 0.000 0.985 42 Y HN 0.280 nan 8.280 nan 0.000 0.542 43 I N -0.918 119.043 120.570 -1.015 0.000 3.111 43 I HA 0.125 4.250 4.170 -0.076 0.000 0.272 43 I C 0.568 176.606 176.117 -0.132 0.000 1.268 43 I CA -0.024 60.905 61.300 -0.618 0.000 1.467 43 I CB -0.587 37.087 38.000 -0.543 0.000 1.087 43 I HN -0.049 nan 8.210 nan 0.000 0.467 44 K N 1.632 121.970 120.400 -0.104 0.000 2.090 44 K HA 0.329 4.604 4.320 -0.076 0.000 0.249 44 K C 0.121 176.737 176.600 0.025 0.000 0.995 44 K CA -0.561 55.729 56.287 0.005 0.000 0.914 44 K CB 0.410 32.878 32.500 -0.053 0.000 1.057 44 K HN 0.051 nan 8.250 nan 0.000 0.462 45 N N 0.912 119.608 118.700 -0.008 0.000 2.782 45 N HA -0.176 4.519 4.740 -0.076 0.000 0.251 45 N C -0.940 174.592 175.510 0.036 0.000 1.101 45 N CA 0.781 53.819 53.050 -0.020 0.000 0.764 45 N CB -1.345 37.125 38.487 -0.029 0.000 1.122 45 N HN 0.633 nan 8.380 nan 0.000 0.561 46 N N 0.365 119.149 118.700 0.141 0.000 2.563 46 N HA 0.283 4.977 4.740 -0.076 0.000 0.288 46 N C 0.706 176.355 175.510 0.232 0.000 1.246 46 N CA -0.455 52.689 53.050 0.157 0.000 0.946 46 N CB 0.910 39.470 38.487 0.122 0.000 1.213 46 N HN -0.120 nan 8.380 nan 0.000 0.578 47 D N -0.200 120.315 120.400 0.192 0.000 2.262 47 D HA 0.124 4.719 4.640 -0.076 0.000 0.212 47 D C 0.065 176.512 176.300 0.245 0.000 0.964 47 D CA 1.034 55.180 54.000 0.244 0.000 0.875 47 D CB 0.816 41.767 40.800 0.251 0.000 0.996 47 D HN 0.096 nan 8.370 nan 0.000 0.497 48 V N 0.938 120.893 119.914 0.069 0.000 2.888 48 V HA 0.373 4.448 4.120 -0.076 0.000 0.309 48 V C -0.598 175.330 176.094 -0.277 0.000 1.114 48 V CA -0.851 61.399 62.300 -0.084 0.000 0.940 48 V CB 3.076 34.845 31.823 -0.091 0.000 1.021 48 V HN -0.265 nan 8.190 nan 0.000 0.426 49 V N 5.083 124.719 119.914 -0.462 0.000 2.588 49 V HA 0.572 4.646 4.120 -0.076 0.000 0.304 49 V C -0.527 175.211 176.094 -0.593 0.000 1.042 49 V CA -0.469 61.462 62.300 -0.615 0.000 0.877 49 V CB 2.038 33.285 31.823 -0.959 0.000 0.996 49 V HN 0.709 nan 8.190 nan 0.000 0.425 50 I N 4.652 124.925 120.570 -0.494 0.000 2.354 50 I HA 0.493 4.618 4.170 -0.076 0.000 0.292 50 I C -0.941 174.919 176.117 -0.427 0.000 0.989 50 I CA -0.169 60.931 61.300 -0.334 0.000 1.188 50 I CB 1.293 39.206 38.000 -0.145 0.000 1.342 50 I HN 0.391 nan 8.210 nan 0.000 0.457 51 F N 4.448 124.357 119.950 -0.067 0.000 2.450 51 F HA 0.498 4.983 4.527 -0.070 0.000 0.332 51 F C 0.270 175.994 175.800 -0.128 0.000 1.093 51 F CA -0.682 57.257 58.000 -0.102 0.000 1.003 51 F CB 1.229 40.156 39.000 -0.122 0.000 1.151 51 F HN 0.385 nan 8.300 nan 0.000 0.474 52 N N 0.769 119.463 118.700 -0.009 0.000 2.312 52 N HA 0.295 4.990 4.740 -0.076 0.000 0.296 52 N C -0.724 174.564 175.510 -0.369 0.000 1.193 52 N CA -0.759 52.176 53.050 -0.192 0.000 0.773 52 N CB 1.713 39.981 38.487 -0.366 0.000 1.435 52 N HN 0.614 nan 8.380 nan 0.000 0.484 53 E N -0.813 119.035 120.200 -0.587 0.000 2.476 53 E HA -0.221 4.084 4.350 -0.076 0.000 0.251 53 E C -0.826 175.249 176.600 -0.876 0.000 1.130 53 E CA 0.409 56.138 56.400 -1.119 0.000 0.736 53 E CB -1.227 28.111 29.700 -0.603 0.000 1.298 53 E HN 0.599 nan 8.360 nan 0.000 0.400 54 A N 0.435 122.886 122.820 -0.614 0.000 3.056 54 A HA 0.400 4.675 4.320 -0.076 0.000 0.274 54 A C 0.505 177.952 177.584 -0.227 0.000 1.661 54 A CA -0.221 51.596 52.037 -0.366 0.000 1.363 54 A CB -0.417 18.429 19.000 -0.258 0.000 1.139 54 A HN 0.225 nan 8.150 nan 0.000 0.598 55 F N 0.019 119.922 119.950 -0.078 0.000 2.343 55 F HA 0.111 4.593 4.527 -0.074 0.000 0.286 55 F C 1.071 176.845 175.800 -0.043 0.000 1.057 55 F CA -0.091 57.886 58.000 -0.038 0.000 1.365 55 F CB -0.425 38.556 39.000 -0.032 0.000 1.114 55 F HN 0.504 nan 8.300 nan 0.000 0.545 56 D N 0.543 121.012 120.400 0.116 0.000 2.401 56 D HA 0.006 4.601 4.640 -0.076 0.000 0.254 56 D C 1.093 177.387 176.300 -0.010 0.000 1.192 56 D CA 0.233 54.258 54.000 0.043 0.000 0.885 56 D CB 0.442 41.231 40.800 -0.019 0.000 1.147 56 D HN -0.101 nan 8.370 nan 0.000 0.478 57 N N 2.849 121.564 118.700 0.026 0.000 2.069 57 N HA -0.104 4.591 4.740 -0.076 0.000 0.191 57 N C 1.867 177.363 175.510 -0.023 0.000 1.031 57 N CA 1.325 54.382 53.050 0.012 0.000 0.852 57 N CB -0.463 38.049 38.487 0.041 0.000 1.018 57 N HN 0.607 nan 8.380 nan 0.000 0.423 58 G N 0.222 109.024 108.800 0.004 0.000 2.404 58 G HA2 -0.114 3.801 3.960 -0.076 0.000 0.215 58 G HA3 -0.114 3.801 3.960 -0.076 0.000 0.215 58 G C 1.614 176.386 174.900 -0.212 0.000 1.174 58 G CA 1.113 46.236 45.100 0.039 0.000 0.780 58 G HN 0.454 nan 8.290 nan 0.000 0.537 59 A N 0.596 123.093 122.820 -0.538 0.000 1.930 59 A HA 0.064 4.339 4.320 -0.076 0.000 0.217 59 A C 2.685 180.001 177.584 -0.447 0.000 1.175 59 A CA 2.217 53.740 52.037 -0.858 0.000 0.627 59 A CB -0.459 18.078 19.000 -0.772 0.000 0.815 59 A HN 0.308 nan 8.150 nan 0.000 0.443 60 S N 0.041 115.559 115.700 -0.304 0.000 2.371 60 S HA -0.104 4.321 4.470 -0.076 0.000 0.224 60 S C 1.563 176.023 174.600 -0.233 0.000 1.029 60 S CA 1.180 59.216 58.200 -0.275 0.000 0.978 60 S CB -0.359 62.723 63.200 -0.197 0.000 0.833 60 S HN 0.579 nan 8.310 nan 0.000 0.466 61 D N 1.229 121.535 120.400 -0.156 0.000 2.178 61 D HA -0.046 4.549 4.640 -0.076 0.000 0.201 61 D C 1.896 178.131 176.300 -0.109 0.000 0.980 61 D CA 1.015 54.952 54.000 -0.106 0.000 0.842 61 D CB -0.143 40.627 40.800 -0.050 0.000 0.948 61 D HN 0.120 nan 8.370 nan 0.000 0.472 62 K N 0.391 120.714 120.400 -0.127 0.000 2.025 62 K HA -0.030 4.245 4.320 -0.076 0.000 0.207 62 K C 1.866 178.385 176.600 -0.134 0.000 1.049 62 K CA 0.127 56.358 56.287 -0.094 0.000 0.933 62 K CB -0.739 31.735 32.500 -0.043 0.000 0.714 62 K HN 0.058 nan 8.250 nan 0.000 0.438 63 L N 0.887 121.977 121.223 -0.221 0.000 1.990 63 L HA -0.178 4.116 4.340 -0.076 0.000 0.213 63 L C 1.763 178.485 176.870 -0.247 0.000 1.072 63 L CA 1.756 56.431 54.840 -0.275 0.000 0.755 63 L CB -0.602 41.187 42.059 -0.450 0.000 0.889 63 L HN 0.177 nan 8.230 nan 0.000 0.432 64 L N -0.692 120.383 121.223 -0.246 0.000 2.046 64 L HA -0.198 4.097 4.340 -0.076 0.000 0.208 64 L C 2.680 179.510 176.870 -0.067 0.000 1.077 64 L CA 1.480 56.233 54.840 -0.145 0.000 0.747 64 L CB -0.783 41.204 42.059 -0.121 0.000 0.896 64 L HN 0.553 nan 8.230 nan 0.000 0.432 65 S N -0.629 115.028 115.700 -0.071 0.000 2.402 65 S HA -0.134 4.291 4.470 -0.076 0.000 0.229 65 S C 1.711 176.291 174.600 -0.033 0.000 1.021 65 S CA 1.087 59.261 58.200 -0.044 0.000 0.974 65 S CB -0.458 62.720 63.200 -0.037 0.000 0.800 65 S HN 0.405 nan 8.310 nan 0.000 0.484 66 N N 1.727 120.402 118.700 -0.042 0.000 2.453 66 N HA -0.010 4.685 4.740 -0.076 0.000 0.183 66 N C 1.488 176.999 175.510 0.001 0.000 1.041 66 N CA 1.355 54.389 53.050 -0.026 0.000 0.900 66 N CB -0.053 38.410 38.487 -0.039 0.000 0.961 66 N HN 0.686 nan 8.380 nan 0.000 0.443 67 V N -2.869 117.065 119.914 0.032 0.000 3.427 67 V HA 0.311 4.386 4.120 -0.076 0.000 0.305 67 V C 1.673 177.851 176.094 0.139 0.000 1.412 67 V CA -0.135 62.243 62.300 0.132 0.000 1.086 67 V CB 0.016 31.977 31.823 0.230 0.000 0.964 67 V HN -0.096 nan 8.190 nan 0.000 0.439 68 K N 1.219 121.642 120.400 0.038 0.000 2.155 68 K HA -0.075 4.200 4.320 -0.076 0.000 0.203 68 K C 2.192 178.752 176.600 -0.067 0.000 1.052 68 K CA 1.323 57.605 56.287 -0.007 0.000 0.948 68 K CB -0.059 32.416 32.500 -0.041 0.000 0.728 68 K HN 0.501 nan 8.250 nan 0.000 0.448 69 K N 0.901 121.257 120.400 -0.073 0.000 2.032 69 K HA -0.229 4.046 4.320 -0.076 0.000 0.209 69 K C 1.903 178.394 176.600 -0.182 0.000 1.048 69 K CA 1.892 58.109 56.287 -0.116 0.000 0.927 69 K CB 0.027 32.470 32.500 -0.094 0.000 0.712 69 K HN 0.221 nan 8.250 nan 0.000 0.441 70 E N -1.033 119.031 120.200 -0.226 0.000 2.170 70 E HA -0.088 4.217 4.350 -0.076 0.000 0.191 70 E C -0.340 175.869 176.600 -0.652 0.000 0.981 70 E CA 0.469 56.584 56.400 -0.475 0.000 0.830 70 E CB 0.300 29.623 29.700 -0.629 0.000 0.775 70 E HN 0.243 nan 8.360 nan 0.000 0.470 71 Y N -0.275 119.961 120.300 -0.106 0.000 2.837 71 Y HA 0.299 4.803 4.550 -0.077 0.000 0.356 71 Y C -2.103 173.713 175.900 -0.140 0.000 1.035 71 Y CA -2.453 55.592 58.100 -0.092 0.000 1.165 71 Y CB 1.298 39.731 38.460 -0.044 0.000 1.147 71 Y HN 0.108 nan 8.280 nan 0.000 0.628 72 P HA -0.086 nan 4.420 nan 0.000 0.229 72 P C -0.665 176.346 177.300 -0.481 0.000 1.160 72 P CA 1.107 63.958 63.100 -0.416 0.000 0.777 72 P CB 0.137 31.433 31.700 -0.674 0.000 0.814 73 Y N 0.523 120.829 120.300 0.011 0.000 2.385 73 Y HA 0.441 4.946 4.550 -0.074 0.000 0.341 73 Y C 0.777 176.678 175.900 0.002 0.000 0.965 73 Y CA -0.411 57.688 58.100 -0.001 0.000 1.180 73 Y CB 0.692 39.156 38.460 0.006 0.000 1.139 73 Y HN -0.104 nan 8.280 nan 0.000 0.502 74 Q N 1.387 121.231 119.800 0.074 0.000 2.397 74 Q HA 0.462 4.757 4.340 -0.076 0.000 0.275 74 Q C -0.513 175.453 176.000 -0.056 0.000 1.090 74 Q CA -1.142 54.674 55.803 0.021 0.000 0.809 74 Q CB 2.690 31.429 28.738 0.001 0.000 1.362 74 Q HN 0.714 nan 8.270 nan 0.000 0.431 75 T N -1.408 113.102 114.554 -0.074 0.000 2.899 75 T HA 0.530 4.835 4.350 -0.076 0.000 0.284 75 T C -2.275 172.262 174.700 -0.272 0.000 1.004 75 T CA -1.615 60.333 62.100 -0.254 0.000 1.043 75 T CB 0.675 69.469 68.868 -0.124 0.000 1.013 75 T HN 0.185 nan 8.240 nan 0.000 0.518 76 P HA 0.251 nan 4.420 nan 0.000 0.272 76 P C -0.661 176.692 177.300 0.090 0.000 1.254 76 P CA -0.674 62.269 63.100 -0.261 0.000 0.795 76 P CB 0.217 31.655 31.700 -0.436 0.000 1.022 77 V N 1.748 121.767 119.914 0.175 0.000 2.461 77 V HA 0.041 4.115 4.120 -0.076 0.000 0.275 77 V C 0.628 176.945 176.094 0.371 0.000 1.047 77 V CA -0.623 61.819 62.300 0.237 0.000 0.955 77 V CB 0.552 32.452 31.823 0.128 0.000 0.988 77 V HN 0.409 nan 8.190 nan 0.000 0.471 78 L N 5.906 127.331 121.223 0.336 0.000 2.747 78 L HA 0.274 4.569 4.340 -0.076 0.000 0.286 78 L C 1.233 178.193 176.870 0.150 0.000 1.216 78 L CA 1.938 56.873 54.840 0.159 0.000 0.930 78 L CB -0.452 41.629 42.059 0.036 0.000 1.216 78 L HN 1.053 nan 8.230 nan 0.000 0.486 79 G N 3.326 112.208 108.800 0.137 0.000 2.176 79 G HA2 -0.349 3.566 3.960 -0.076 0.000 0.253 79 G HA3 -0.349 3.566 3.960 -0.076 0.000 0.253 79 G C 1.277 176.349 174.900 0.287 0.000 0.979 79 G CA 0.593 45.824 45.100 0.218 0.000 0.641 79 G HN 0.812 nan 8.290 nan 0.000 0.530 80 R N 0.852 121.526 120.500 0.290 0.000 2.062 80 R HA 0.263 4.558 4.340 -0.076 0.000 0.229 80 R C 1.509 177.982 176.300 0.289 0.000 1.128 80 R CA 2.045 58.291 56.100 0.243 0.000 0.960 80 R CB -0.076 30.344 30.300 0.200 0.000 0.855 80 R HN 0.954 nan 8.270 nan 0.000 0.432 81 S N -2.540 113.361 115.700 0.334 0.000 2.672 81 S HA 0.141 4.565 4.470 -0.076 0.000 0.271 81 S C -0.128 174.552 174.600 0.133 0.000 1.171 81 S CA -0.965 57.400 58.200 0.275 0.000 0.817 81 S CB 1.497 64.807 63.200 0.183 0.000 1.150 81 S HN 0.193 nan 8.310 nan 0.000 0.478 82 Q N 0.364 120.161 119.800 -0.006 0.000 2.425 82 Q HA 0.273 4.568 4.340 -0.076 0.000 0.204 82 Q C -0.093 176.007 176.000 0.167 0.000 0.933 82 Q CA 0.162 55.930 55.803 -0.058 0.000 0.939 82 Q CB 0.321 28.945 28.738 -0.190 0.000 1.044 82 Q HN 0.626 nan 8.270 nan 0.000 0.513 83 S N -0.564 115.218 115.700 0.137 0.000 2.565 83 S HA 0.345 4.770 4.470 -0.076 0.000 0.276 83 S C 0.935 175.514 174.600 -0.035 0.000 1.326 83 S CA 0.478 58.716 58.200 0.063 0.000 1.045 83 S CB 1.157 64.373 63.200 0.027 0.000 0.918 83 S HN 0.591 nan 8.310 nan 0.000 0.505 84 G N 1.505 110.245 108.800 -0.100 0.000 2.176 84 G HA2 -0.219 3.696 3.960 -0.076 0.000 0.253 84 G HA3 -0.219 3.696 3.960 -0.076 0.000 0.253 84 G C -0.376 174.285 174.900 -0.398 0.000 0.979 84 G CA -0.316 44.614 45.100 -0.283 0.000 0.641 84 G HN 0.606 nan 8.290 nan 0.000 0.530 85 W N 0.274 121.569 121.300 -0.009 0.000 2.627 85 W HA 0.639 5.252 4.660 -0.079 0.000 0.339 85 W C 0.792 177.318 176.519 0.012 0.000 1.058 85 W CA -0.774 56.570 57.345 -0.001 0.000 1.223 85 W CB 1.084 30.522 29.460 -0.036 0.000 1.389 85 W HN -0.090 nan 8.180 nan 0.000 0.541 86 D N 0.884 121.478 120.400 0.322 0.000 2.183 86 D HA -0.065 4.529 4.640 -0.076 0.000 0.203 86 D C 0.259 176.668 176.300 0.183 0.000 0.969 86 D CA 1.362 55.489 54.000 0.211 0.000 0.842 86 D CB 0.591 41.513 40.800 0.202 0.000 0.957 86 D HN 0.226 nan 8.370 nan 0.000 0.484 87 K N -0.113 120.409 120.400 0.203 0.000 2.557 87 K HA 0.239 4.514 4.320 -0.076 0.000 0.261 87 K C -1.655 174.924 176.600 -0.036 0.000 0.932 87 K CA -0.375 55.965 56.287 0.089 0.000 0.829 87 K CB 2.286 34.848 32.500 0.104 0.000 1.358 87 K HN -0.291 nan 8.250 nan 0.000 0.430 88 T N 2.999 117.472 114.554 -0.135 0.000 2.792 88 T HA 0.354 4.659 4.350 -0.076 0.000 0.280 88 T C -1.000 173.571 174.700 -0.215 0.000 0.990 88 T CA -0.633 61.278 62.100 -0.314 0.000 0.960 88 T CB 1.190 69.792 68.868 -0.444 0.000 0.939 88 T HN 0.677 nan 8.240 nan 0.000 0.439 89 E N 1.609 121.655 120.200 -0.256 0.000 2.433 89 E HA 0.779 5.084 4.350 -0.076 0.000 0.264 89 E C 0.273 176.631 176.600 -0.404 0.000 0.960 89 E CA -1.283 54.994 56.400 -0.205 0.000 0.866 89 E CB 0.827 30.498 29.700 -0.048 0.000 1.615 89 E HN 0.817 nan 8.360 nan 0.000 0.442 90 G N 0.180 108.710 108.800 -0.450 0.000 2.645 90 G HA2 -0.256 3.658 3.960 -0.076 0.000 0.239 90 G HA3 -0.256 3.658 3.960 -0.076 0.000 0.239 90 G C -0.174 174.568 174.900 -0.263 0.000 1.331 90 G CA -0.148 44.583 45.100 -0.615 0.000 0.890 90 G HN 0.543 nan 8.290 nan 0.000 0.572 91 S N 0.471 116.051 115.700 -0.200 0.000 3.811 91 S HA 0.279 4.703 4.470 -0.076 0.000 0.205 91 S C 0.127 174.677 174.600 -0.083 0.000 1.445 91 S CA 0.082 58.225 58.200 -0.094 0.000 1.097 91 S CB -0.310 62.856 63.200 -0.057 0.000 1.350 91 S HN 0.713 nan 8.310 nan 0.000 0.471 92 Y N 2.991 123.186 120.300 -0.175 0.000 2.569 92 Y HA 0.251 4.756 4.550 -0.076 0.000 0.332 92 Y C 0.448 176.293 175.900 -0.092 0.000 1.120 92 Y CA -0.061 57.949 58.100 -0.150 0.000 1.416 92 Y CB 0.223 38.580 38.460 -0.171 0.000 1.210 92 Y HN 0.296 nan 8.280 nan 0.000 0.528 93 S N 3.580 118.859 115.700 -0.702 0.000 2.482 93 S HA 0.369 4.794 4.470 -0.076 0.000 0.303 93 S C 0.334 174.494 174.600 -0.733 0.000 1.091 93 S CA -0.466 57.425 58.200 -0.515 0.000 1.057 93 S CB 1.599 64.634 63.200 -0.275 0.000 1.031 93 S HN 0.767 nan 8.310 nan 0.000 0.485 94 S N 2.306 117.768 115.700 -0.396 0.000 2.496 94 S HA -0.002 4.423 4.470 -0.076 0.000 0.224 94 S C 1.617 176.129 174.600 -0.148 0.000 0.996 94 S CA 1.030 59.095 58.200 -0.224 0.000 0.927 94 S CB -0.154 63.022 63.200 -0.040 0.000 0.774 94 S HN 0.952 nan 8.310 nan 0.000 0.524 95 T N -0.074 114.392 114.554 -0.147 0.000 3.040 95 T HA 0.249 4.554 4.350 -0.076 0.000 0.250 95 T C 0.677 175.325 174.700 -0.088 0.000 1.058 95 T CA -0.150 61.895 62.100 -0.091 0.000 0.988 95 T CB -0.569 68.256 68.868 -0.072 0.000 0.993 95 T HN 0.212 nan 8.240 nan 0.000 0.519 96 V N -0.275 119.569 119.914 -0.117 0.000 3.003 96 V HA 0.799 4.874 4.120 -0.076 0.000 0.305 96 V C 1.657 177.711 176.094 -0.068 0.000 1.078 96 V CA -0.335 61.910 62.300 -0.092 0.000 1.083 96 V CB 0.478 32.237 31.823 -0.106 0.000 1.039 96 V HN 0.232 nan 8.190 nan 0.000 0.481 97 A N 1.459 124.248 122.820 -0.051 0.000 2.016 97 A HA 0.195 4.469 4.320 -0.076 0.000 0.217 97 A C 1.046 178.609 177.584 -0.036 0.000 1.162 97 A CA 1.035 53.050 52.037 -0.035 0.000 0.662 97 A CB -0.368 18.616 19.000 -0.026 0.000 0.812 97 A HN 0.981 nan 8.150 nan 0.000 0.450 98 E N 0.243 120.410 120.200 -0.056 0.000 2.266 98 E HA 0.430 4.734 4.350 -0.076 0.000 0.268 98 E C -1.130 175.466 176.600 -0.008 0.000 0.879 98 E CA -0.737 55.623 56.400 -0.067 0.000 0.762 98 E CB 1.395 30.968 29.700 -0.211 0.000 1.199 98 E HN 0.386 nan 8.360 nan 0.000 0.422 99 D N 1.323 121.775 120.400 0.086 0.000 2.414 99 D HA 0.232 4.826 4.640 -0.076 0.000 0.251 99 D C 1.076 177.522 176.300 0.243 0.000 1.252 99 D CA -0.197 53.890 54.000 0.144 0.000 0.999 99 D CB 0.440 41.342 40.800 0.171 0.000 1.093 99 D HN 0.472 nan 8.370 nan 0.000 0.515 100 G N -2.529 106.404 108.800 0.221 0.000 2.712 100 G HA2 0.311 4.226 3.960 -0.076 0.000 0.212 100 G HA3 0.311 4.226 3.960 -0.076 0.000 0.212 100 G C 1.199 176.304 174.900 0.342 0.000 1.142 100 G CA 0.167 45.417 45.100 0.250 0.000 0.789 100 G HN 1.249 nan 8.290 nan 0.000 0.535 101 G N -1.292 107.656 108.800 0.246 0.000 2.162 101 G HA2 -0.239 3.675 3.960 -0.076 0.000 0.260 101 G HA3 -0.239 3.675 3.960 -0.076 0.000 0.260 101 G C 0.177 175.039 174.900 -0.064 0.000 0.976 101 G CA 0.303 45.362 45.100 -0.068 0.000 0.655 101 G HN 0.779 nan 8.290 nan 0.000 0.533 102 V N 0.520 120.474 119.914 0.067 0.000 2.427 102 V HA 0.861 4.935 4.120 -0.076 0.000 0.286 102 V C 0.517 176.701 176.094 0.151 0.000 1.034 102 V CA 0.083 62.441 62.300 0.096 0.000 0.893 102 V CB 1.422 33.310 31.823 0.109 0.000 0.982 102 V HN 1.384 nan 8.190 nan 0.000 0.452 103 A N 5.421 128.345 122.820 0.174 0.000 2.587 103 A HA 0.923 5.198 4.320 -0.076 0.000 0.293 103 A C -1.232 176.451 177.584 0.165 0.000 1.087 103 A CA -0.566 51.592 52.037 0.202 0.000 0.692 103 A CB 1.570 20.686 19.000 0.193 0.000 1.291 103 A HN 0.691 nan 8.150 nan 0.000 0.407 104 I N 1.408 122.049 120.570 0.120 0.000 2.545 104 I HA 0.577 4.702 4.170 -0.076 0.000 0.292 104 I C -0.478 175.652 176.117 0.020 0.000 1.040 104 I CA -1.067 60.247 61.300 0.023 0.000 1.068 104 I CB 2.102 40.118 38.000 0.027 0.000 1.251 104 I HN 0.633 nan 8.210 nan 0.000 0.424 105 V N 2.016 121.894 119.914 -0.060 0.000 2.864 105 V HA 0.863 4.938 4.120 -0.076 0.000 0.314 105 V C -0.588 175.501 176.094 -0.007 0.000 1.073 105 V CA -0.381 61.916 62.300 -0.006 0.000 0.956 105 V CB 1.914 33.750 31.823 0.022 0.000 1.023 105 V HN 0.758 nan 8.190 nan 0.000 0.435 106 S N 1.234 117.045 115.700 0.185 0.000 2.541 106 S HA 0.471 4.896 4.470 -0.076 0.000 0.271 106 S C 0.223 175.038 174.600 0.359 0.000 1.133 106 S CA -0.320 58.042 58.200 0.270 0.000 0.876 106 S CB 2.220 65.543 63.200 0.204 0.000 1.105 106 S HN 1.072 nan 8.310 nan 0.000 0.470 107 K N 1.685 122.226 120.400 0.234 0.000 2.305 107 K HA 0.136 4.411 4.320 -0.076 0.000 0.199 107 K C -0.727 175.787 176.600 -0.144 0.000 1.047 107 K CA 0.847 57.072 56.287 -0.105 0.000 0.976 107 K CB 0.064 32.330 32.500 -0.391 0.000 0.765 107 K HN 0.608 nan 8.250 nan 0.000 0.474 108 Y N 0.560 120.971 120.300 0.185 0.000 2.446 108 Y HA 0.338 4.846 4.550 -0.070 0.000 0.338 108 Y C -2.306 173.352 175.900 -0.403 0.000 1.055 108 Y CA -3.211 54.861 58.100 -0.047 0.000 1.101 108 Y CB 1.170 39.593 38.460 -0.062 0.000 1.221 108 Y HN -0.078 nan 8.280 nan 0.000 0.460 109 P HA 0.013 nan 4.420 nan 0.000 0.262 109 P C -0.605 176.441 177.300 -0.423 0.000 1.182 109 P CA 0.599 63.049 63.100 -1.083 0.000 0.761 109 P CB 0.361 31.678 31.700 -0.639 0.000 0.795 110 I N 4.139 124.539 120.570 -0.284 0.000 2.312 110 I HA 0.120 4.244 4.170 -0.076 0.000 0.291 110 I C 1.633 177.705 176.117 -0.074 0.000 1.031 110 I CA -0.137 61.104 61.300 -0.099 0.000 1.293 110 I CB 1.079 39.074 38.000 -0.009 0.000 1.403 110 I HN 0.352 nan 8.210 nan 0.000 0.484 111 K N 5.420 125.784 120.400 -0.061 0.000 2.314 111 K HA 0.161 4.435 4.320 -0.076 0.000 0.198 111 K C 0.156 176.780 176.600 0.040 0.000 1.045 111 K CA 0.936 57.211 56.287 -0.020 0.000 0.988 111 K CB 0.498 32.982 32.500 -0.027 0.000 0.783 111 K HN 0.711 nan 8.250 nan 0.000 0.484 112 E N 0.289 120.526 120.200 0.062 0.000 2.363 112 E HA 0.177 4.482 4.350 -0.076 0.000 0.281 112 E C -1.876 174.827 176.600 0.172 0.000 0.953 112 E CA -0.626 55.869 56.400 0.158 0.000 0.778 112 E CB 1.341 31.197 29.700 0.260 0.000 1.220 112 E HN 0.041 nan 8.360 nan 0.000 0.431 113 K N 4.154 124.715 120.400 0.269 0.000 2.553 113 K HA 0.590 4.865 4.320 -0.076 0.000 0.250 113 K C -1.053 175.893 176.600 0.576 0.000 0.953 113 K CA -0.743 55.768 56.287 0.373 0.000 0.800 113 K CB 1.544 34.199 32.500 0.259 0.000 1.243 113 K HN 0.347 nan 8.250 nan 0.000 0.435 114 I N 2.491 123.404 120.570 0.572 0.000 2.582 114 I HA 0.190 4.315 4.170 -0.076 0.000 0.292 114 I C -0.829 175.221 176.117 -0.111 0.000 1.066 114 I CA -0.930 60.559 61.300 0.316 0.000 1.053 114 I CB 2.610 40.862 38.000 0.420 0.000 1.241 114 I HN 0.695 nan 8.210 nan 0.000 0.421 115 Q N 5.210 124.615 119.800 -0.658 0.000 2.309 115 Q HA 0.523 4.818 4.340 -0.076 0.000 0.264 115 Q C -1.107 174.471 176.000 -0.703 0.000 1.008 115 Q CA -0.778 54.449 55.803 -0.959 0.000 0.853 115 Q CB 2.722 30.461 28.738 -1.665 0.000 1.314 115 Q HN 0.575 nan 8.270 nan 0.000 0.448 116 H N 2.406 120.885 119.070 -0.986 0.000 2.823 116 H HA 0.342 4.854 4.556 -0.072 0.000 0.332 116 H C -1.651 173.168 175.328 -0.849 0.000 0.980 116 H CA -0.594 54.865 56.048 -0.982 0.000 1.286 116 H CB 1.590 30.351 29.762 -1.669 0.000 1.541 116 H HN 0.580 nan 8.280 nan 0.000 0.521 117 V N 6.769 126.308 119.914 -0.626 0.000 2.432 117 V HA 0.075 4.149 4.120 -0.076 0.000 0.271 117 V C 0.290 176.184 176.094 -0.334 0.000 1.046 117 V CA -0.437 61.619 62.300 -0.407 0.000 0.945 117 V CB -0.077 31.621 31.823 -0.208 0.000 0.992 117 V HN 0.480 nan 8.190 nan 0.000 0.471 118 F N 4.327 124.277 119.950 0.001 0.000 2.623 118 F HA 0.081 4.560 4.527 -0.079 0.000 0.383 118 F C 1.538 177.349 175.800 0.019 0.000 1.077 118 F CA 0.039 58.112 58.000 0.121 0.000 1.268 118 F CB 0.162 39.238 39.000 0.126 0.000 1.053 118 F HN 0.508 nan 8.300 nan 0.000 0.571 119 K N 0.778 121.341 120.400 0.272 0.000 2.167 119 K HA 0.014 4.288 4.320 -0.076 0.000 0.203 119 K C 0.545 177.207 176.600 0.103 0.000 1.052 119 K CA 0.697 57.059 56.287 0.125 0.000 0.956 119 K CB 0.025 32.593 32.500 0.113 0.000 0.735 119 K HN 0.437 nan 8.250 nan 0.000 0.451 120 S N 0.182 115.951 115.700 0.114 0.000 2.562 120 S HA 0.552 4.977 4.470 -0.076 0.000 0.275 120 S C 0.201 174.815 174.600 0.023 0.000 1.281 120 S CA -0.532 57.689 58.200 0.034 0.000 1.045 120 S CB 1.749 64.939 63.200 -0.017 0.000 0.962 120 S HN 0.461 nan 8.310 nan 0.000 0.503 121 G N -0.180 108.623 108.800 0.004 0.000 2.341 121 G HA2 0.452 4.367 3.960 -0.076 0.000 0.299 121 G HA3 0.452 4.367 3.960 -0.076 0.000 0.299 121 G C -0.694 174.200 174.900 -0.010 0.000 1.274 121 G CA 0.009 45.112 45.100 0.005 0.000 0.853 121 G HN 0.815 nan 8.290 nan 0.000 0.493 122 c N -2.361 116.237 118.600 -0.003 0.000 3.808 122 c HA 1.056 5.580 4.570 -0.076 0.000 0.158 122 c C 1.604 175.677 174.090 -0.028 0.000 2.878 122 c CA 1.082 57.399 56.329 -0.020 0.000 1.915 122 c CB 0.867 43.380 42.510 0.005 0.000 3.549 122 c HN 2.308 nan 8.230 nan 0.000 0.438 123 G N -0.506 108.270 108.800 -0.040 0.000 2.033 123 G HA2 0.055 3.970 3.960 -0.076 0.000 0.088 123 G HA3 0.055 3.970 3.960 -0.076 0.000 0.088 123 G C -0.018 174.831 174.900 -0.085 0.000 0.790 123 G CA 0.612 45.693 45.100 -0.032 0.000 1.131 123 G HN 0.457 nan 8.290 nan 0.000 0.361 124 F N 1.499 121.448 119.950 -0.002 0.000 2.727 124 F HA 0.370 4.851 4.527 -0.076 0.000 0.302 124 F C 1.735 177.522 175.800 -0.023 0.000 1.107 124 F CA 0.526 58.523 58.000 -0.005 0.000 1.277 124 F CB 0.931 39.939 39.000 0.014 0.000 1.079 124 F HN 0.139 nan 8.300 nan 0.000 0.594 125 D N -0.098 120.396 120.400 0.157 0.000 2.349 125 D HA -0.071 4.523 4.640 -0.076 0.000 0.215 125 D C 1.679 178.005 176.300 0.043 0.000 1.016 125 D CA 0.495 54.544 54.000 0.081 0.000 0.870 125 D CB -0.312 40.528 40.800 0.066 0.000 0.917 125 D HN 0.432 nan 8.370 nan 0.000 0.524 126 N N 0.720 119.433 118.700 0.023 0.000 2.137 126 N HA -0.213 4.481 4.740 -0.076 0.000 0.190 126 N C 0.958 176.457 175.510 -0.019 0.000 1.017 126 N CA 1.206 54.250 53.050 -0.009 0.000 0.859 126 N CB -0.146 38.317 38.487 -0.040 0.000 1.002 126 N HN -0.185 nan 8.380 nan 0.000 0.428 127 D N -0.523 119.869 120.400 -0.012 0.000 2.690 127 D HA 0.204 4.798 4.640 -0.076 0.000 0.236 127 D C -1.130 175.145 176.300 -0.042 0.000 1.218 127 D CA -0.064 53.919 54.000 -0.027 0.000 0.829 127 D CB -0.297 40.496 40.800 -0.012 0.000 1.009 127 D HN 0.246 nan 8.370 nan 0.000 0.482 128 S N -0.378 115.302 115.700 -0.034 0.000 2.571 128 S HA 0.254 4.679 4.470 -0.076 0.000 0.284 128 S C 0.029 174.620 174.600 -0.016 0.000 1.128 128 S CA -0.782 57.397 58.200 -0.035 0.000 0.970 128 S CB 0.699 63.882 63.200 -0.029 0.000 1.039 128 S HN -0.019 nan 8.310 nan 0.000 0.485 129 N N 3.191 121.876 118.700 -0.025 0.000 2.715 129 N HA 0.068 4.763 4.740 -0.076 0.000 0.254 129 N C -0.132 175.371 175.510 -0.011 0.000 1.306 129 N CA 0.257 53.283 53.050 -0.039 0.000 0.956 129 N CB -0.232 38.223 38.487 -0.054 0.000 1.296 129 N HN 0.534 nan 8.380 nan 0.000 0.512 130 K N -0.183 120.242 120.400 0.042 0.000 2.469 130 K HA 0.228 4.502 4.320 -0.076 0.000 0.274 130 K C 0.941 177.454 176.600 -0.145 0.000 0.983 130 K CA 0.392 56.718 56.287 0.065 0.000 0.974 130 K CB 0.472 33.078 32.500 0.176 0.000 0.913 130 K HN 0.344 nan 8.250 nan 0.000 0.493 131 G N 1.327 109.843 108.800 -0.474 0.000 2.455 131 G HA2 0.273 4.188 3.960 -0.076 0.000 0.223 131 G HA3 0.273 4.188 3.960 -0.076 0.000 0.223 131 G C -1.814 172.644 174.900 -0.737 0.000 1.226 131 G CA -0.708 43.548 45.100 -1.408 0.000 0.948 131 G HN 0.567 nan 8.290 nan 0.000 0.478 132 F N -1.064 118.520 119.950 -0.609 0.000 2.613 132 F HA 0.887 5.374 4.527 -0.067 0.000 0.314 132 F C -0.934 174.730 175.800 -0.227 0.000 1.075 132 F CA -1.469 56.354 58.000 -0.295 0.000 0.945 132 F CB 2.064 40.921 39.000 -0.239 0.000 1.310 132 F HN 0.439 nan 8.300 nan 0.000 0.467 133 V N 2.528 122.534 119.914 0.153 0.000 2.540 133 V HA 0.341 4.416 4.120 -0.076 0.000 0.302 133 V C -1.440 174.824 176.094 0.283 0.000 1.035 133 V CA -0.771 61.605 62.300 0.127 0.000 0.873 133 V CB 1.593 33.544 31.823 0.212 0.000 0.992 133 V HN 0.832 nan 8.190 nan 0.000 0.428 134 Y N 4.265 124.671 120.300 0.177 0.000 2.360 134 Y HA 0.738 5.238 4.550 -0.084 0.000 0.337 134 Y C 0.189 176.250 175.900 0.270 0.000 1.039 134 Y CA -0.395 57.846 58.100 0.235 0.000 1.109 134 Y CB 1.865 40.493 38.460 0.280 0.000 1.201 134 Y HN 0.750 nan 8.280 nan 0.000 0.458 135 T N 3.529 117.701 114.554 -0.636 0.000 2.909 135 T HA 0.431 4.736 4.350 -0.076 0.000 0.299 135 T C -1.397 172.856 174.700 -0.744 0.000 1.073 135 T CA -1.192 60.600 62.100 -0.513 0.000 0.999 135 T CB 1.830 70.603 68.868 -0.159 0.000 1.098 135 T HN 0.745 nan 8.240 nan 0.000 0.477 136 K N 2.636 122.771 120.400 -0.441 0.000 2.244 136 K HA 0.711 4.986 4.320 -0.076 0.000 0.260 136 K C -1.331 175.149 176.600 -0.200 0.000 0.951 136 K CA -0.956 55.158 56.287 -0.290 0.000 0.826 136 K CB 1.025 33.502 32.500 -0.037 0.000 1.108 136 K HN 0.705 nan 8.250 nan 0.000 0.433 137 I N 2.486 122.926 120.570 -0.217 0.000 2.608 137 I HA 0.249 4.373 4.170 -0.076 0.000 0.295 137 I C -0.639 175.386 176.117 -0.154 0.000 1.049 137 I CA -0.841 60.374 61.300 -0.141 0.000 1.063 137 I CB 2.232 40.184 38.000 -0.079 0.000 1.248 137 I HN 0.659 nan 8.210 nan 0.000 0.424 138 E N 6.142 126.264 120.200 -0.130 0.000 2.113 138 E HA 0.319 4.623 4.350 -0.076 0.000 0.273 138 E C -1.091 175.404 176.600 -0.174 0.000 0.924 138 E CA -0.668 55.652 56.400 -0.133 0.000 0.764 138 E CB 1.270 30.909 29.700 -0.101 0.000 1.104 138 E HN 0.376 nan 8.360 nan 0.000 0.406 139 K N 4.069 124.307 120.400 -0.270 0.000 2.463 139 K HA 0.251 4.526 4.320 -0.076 0.000 0.255 139 K C -0.736 175.698 176.600 -0.278 0.000 0.942 139 K CA -0.416 55.569 56.287 -0.505 0.000 0.814 139 K CB 0.598 32.652 32.500 -0.742 0.000 1.122 139 K HN 0.719 nan 8.250 nan 0.000 0.425 140 N N 2.960 121.541 118.700 -0.198 0.000 2.735 140 N HA -0.250 4.445 4.740 -0.076 0.000 0.248 140 N C 0.458 175.929 175.510 -0.065 0.000 1.083 140 N CA 0.537 53.531 53.050 -0.094 0.000 0.703 140 N CB -0.897 37.535 38.487 -0.092 0.000 1.005 140 N HN 1.072 nan 8.380 nan 0.000 0.550 141 G N -1.257 107.507 108.800 -0.059 0.000 2.184 141 G HA2 -0.389 3.526 3.960 -0.076 0.000 0.264 141 G HA3 -0.389 3.526 3.960 -0.076 0.000 0.264 141 G C 0.120 174.995 174.900 -0.042 0.000 0.975 141 G CA 1.167 46.243 45.100 -0.040 0.000 0.642 141 G HN 0.500 nan 8.290 nan 0.000 0.536 142 K N -0.177 120.187 120.400 -0.061 0.000 2.306 142 K HA 0.525 4.800 4.320 -0.076 0.000 0.236 142 K C -0.205 176.349 176.600 -0.077 0.000 1.013 142 K CA -0.786 55.472 56.287 -0.050 0.000 0.857 142 K CB 1.094 33.570 32.500 -0.039 0.000 1.214 142 K HN 0.252 nan 8.250 nan 0.000 0.449 143 N N -0.202 118.461 118.700 -0.062 0.000 2.430 143 N HA 0.528 5.223 4.740 -0.076 0.000 0.298 143 N C -1.608 173.812 175.510 -0.150 0.000 1.130 143 N CA -0.726 52.245 53.050 -0.133 0.000 0.894 143 N CB 2.195 40.608 38.487 -0.123 0.000 1.209 143 N HN 0.079 nan 8.380 nan 0.000 0.503 144 V N 0.993 120.740 119.914 -0.280 0.000 3.087 144 V HA 0.446 4.520 4.120 -0.076 0.000 0.306 144 V C -1.790 174.103 176.094 -0.334 0.000 1.187 144 V CA -0.506 61.704 62.300 -0.149 0.000 0.999 144 V CB 2.009 33.850 31.823 0.030 0.000 1.049 144 V HN 0.802 nan 8.190 nan 0.000 0.431 145 H N 2.712 121.853 119.070 0.118 0.000 2.600 145 H HA 0.810 5.313 4.556 -0.088 0.000 0.357 145 H C -0.990 174.427 175.328 0.148 0.000 1.106 145 H CA -0.615 55.481 56.048 0.080 0.000 1.193 145 H CB 2.150 32.025 29.762 0.188 0.000 1.594 145 H HN 0.501 nan 8.280 nan 0.000 0.526 146 V N 4.334 124.325 119.914 0.130 0.000 2.525 146 V HA 0.339 4.413 4.120 -0.076 0.000 0.299 146 V C -0.383 175.781 176.094 0.117 0.000 1.034 146 V CA -0.538 61.852 62.300 0.150 0.000 0.863 146 V CB 1.556 33.407 31.823 0.047 0.000 0.999 146 V HN 0.634 nan 8.190 nan 0.000 0.423 147 I N 3.711 124.388 120.570 0.178 0.000 2.378 147 I HA 0.724 4.848 4.170 -0.076 0.000 0.291 147 I C 0.700 176.896 176.117 0.133 0.000 0.992 147 I CA -0.209 61.194 61.300 0.171 0.000 1.154 147 I CB 1.963 40.038 38.000 0.126 0.000 1.315 147 I HN 0.722 nan 8.210 nan 0.000 0.448 148 G N 2.942 111.828 108.800 0.143 0.000 2.448 148 G HA2 0.682 4.596 3.960 -0.076 0.000 0.324 148 G HA3 0.682 4.596 3.960 -0.076 0.000 0.324 148 G C -1.000 174.003 174.900 0.170 0.000 1.203 148 G CA -0.305 44.868 45.100 0.122 0.000 0.954 148 G HN 0.485 nan 8.290 nan 0.000 0.480 149 T N -1.137 113.526 114.554 0.181 0.000 2.792 149 T HA 0.600 4.904 4.350 -0.076 0.000 0.303 149 T C -1.889 172.997 174.700 0.311 0.000 1.310 149 T CA -0.653 61.604 62.100 0.261 0.000 1.007 149 T CB 1.594 70.660 68.868 0.330 0.000 1.335 149 T HN 0.765 nan 8.240 nan 0.000 0.504 150 H N 1.184 120.400 119.070 0.244 0.000 3.224 150 H HA 0.474 4.984 4.556 -0.077 0.000 0.331 150 H C -0.588 174.938 175.328 0.329 0.000 1.002 150 H CA -0.658 55.515 56.048 0.208 0.000 1.473 150 H CB 1.237 31.072 29.762 0.122 0.000 1.830 150 H HN 0.840 nan 8.280 nan 0.000 0.485 151 T N 1.248 115.995 114.554 0.322 0.000 2.897 151 T HA 0.130 4.435 4.350 -0.076 0.000 0.278 151 T C 0.417 175.128 174.700 0.018 0.000 0.981 151 T CA -1.010 61.185 62.100 0.158 0.000 0.973 151 T CB 1.609 70.527 68.868 0.084 0.000 1.092 151 T HN 0.563 nan 8.240 nan 0.000 0.543 152 Q N 1.984 121.768 119.800 -0.026 0.000 2.436 152 Q HA 0.139 4.434 4.340 -0.076 0.000 0.326 152 Q C 0.285 176.296 176.000 0.018 0.000 1.079 152 Q CA 0.192 55.986 55.803 -0.015 0.000 1.049 152 Q CB -0.171 28.552 28.738 -0.025 0.000 1.047 152 Q HN 0.857 nan 8.270 nan 0.000 0.386 153 S N 2.829 118.544 115.700 0.024 0.000 2.600 153 S HA 0.169 4.594 4.470 -0.076 0.000 0.265 153 S C -0.268 174.343 174.600 0.018 0.000 1.325 153 S CA -0.726 57.496 58.200 0.036 0.000 1.002 153 S CB 0.652 63.876 63.200 0.040 0.000 0.921 153 S HN 0.657 nan 8.310 nan 0.000 0.554 154 E N 1.017 121.207 120.200 -0.016 0.000 1.939 154 E HA 0.162 4.467 4.350 -0.076 0.000 0.259 154 E C -0.853 175.747 176.600 -0.001 0.000 1.259 154 E CA 0.214 56.603 56.400 -0.019 0.000 0.971 154 E CB -0.106 29.556 29.700 -0.062 0.000 1.055 154 E HN 0.603 nan 8.360 nan 0.000 0.420 155 D N 0.939 121.365 120.400 0.043 0.000 2.225 155 D HA 0.125 4.720 4.640 -0.076 0.000 0.248 155 D C 0.272 176.624 176.300 0.087 0.000 1.096 155 D CA -0.109 53.941 54.000 0.083 0.000 0.863 155 D CB 0.992 41.863 40.800 0.118 0.000 1.156 155 D HN 0.134 nan 8.370 nan 0.000 0.450 156 S N 2.647 118.409 115.700 0.104 0.000 2.562 156 S HA 0.031 4.456 4.470 -0.076 0.000 0.221 156 S C 1.573 176.235 174.600 0.103 0.000 0.975 156 S CA 0.099 58.358 58.200 0.097 0.000 0.918 156 S CB 0.145 63.410 63.200 0.107 0.000 0.772 156 S HN 0.434 nan 8.310 nan 0.000 0.531 157 R N 0.528 121.102 120.500 0.124 0.000 2.102 157 R HA 0.232 4.527 4.340 -0.076 0.000 0.208 157 R C 0.790 177.146 176.300 0.093 0.000 1.131 157 R CA 0.167 56.331 56.100 0.107 0.000 1.054 157 R CB -0.896 29.476 30.300 0.119 0.000 0.954 157 R HN 0.313 nan 8.270 nan 0.000 0.465 158 c N 1.806 120.466 118.600 0.100 0.000 2.665 158 c HA 0.310 4.835 4.570 -0.076 0.000 0.416 158 c C 1.757 175.954 174.090 0.179 0.000 1.305 158 c CA -0.929 55.465 56.329 0.110 0.000 1.903 158 c CB -0.432 42.134 42.510 0.093 0.000 2.704 158 c HN 0.512 nan 8.230 nan 0.000 0.629 159 G N 1.537 110.572 108.800 0.393 0.000 2.608 159 G HA2 0.328 4.243 3.960 -0.076 0.000 0.291 159 G HA3 0.328 4.243 3.960 -0.076 0.000 0.291 159 G C 1.050 175.965 174.900 0.024 0.000 1.306 159 G CA 0.265 45.573 45.100 0.347 0.000 1.085 159 G HN 1.148 nan 8.290 nan 0.000 0.619 160 A N -1.140 121.582 122.820 -0.164 0.000 1.829 160 A HA 0.348 4.622 4.320 -0.076 0.000 0.216 160 A C 2.363 179.911 177.584 -0.060 0.000 1.207 160 A CA 3.192 55.170 52.037 -0.098 0.000 0.622 160 A CB -1.154 17.775 19.000 -0.118 0.000 0.846 160 A HN 2.573 nan 8.150 nan 0.000 0.447 161 G N -2.308 106.443 108.800 -0.081 0.000 4.240 161 G HA2 -0.309 3.606 3.960 -0.076 0.000 0.254 161 G HA3 -0.309 3.606 3.960 -0.076 0.000 0.254 161 G C 0.916 175.732 174.900 -0.140 0.000 1.712 161 G CA 0.822 45.817 45.100 -0.176 0.000 1.374 161 G HN 0.685 nan 8.290 nan 0.000 0.631 162 H N 2.096 121.166 119.070 0.000 0.000 2.395 162 H HA 0.055 4.566 4.556 -0.076 0.000 0.299 162 H C 2.505 177.829 175.328 -0.007 0.000 1.070 162 H CA 1.496 57.542 56.048 -0.004 0.000 1.356 162 H CB 0.044 29.805 29.762 -0.001 0.000 1.401 162 H HN 0.601 nan 8.280 nan 0.000 0.524 163 D N 1.199 121.663 120.400 0.107 0.000 2.117 163 D HA -0.220 4.375 4.640 -0.076 0.000 0.197 163 D C 2.147 178.463 176.300 0.027 0.000 0.987 163 D CA 1.143 55.178 54.000 0.057 0.000 0.829 163 D CB -0.435 40.392 40.800 0.045 0.000 0.961 163 D HN 0.339 nan 8.370 nan 0.000 0.460 164 R N 1.257 121.767 120.500 0.018 0.000 2.073 164 R HA -0.119 4.176 4.340 -0.076 0.000 0.234 164 R C 2.242 178.540 176.300 -0.004 0.000 1.134 164 R CA 1.438 57.540 56.100 0.003 0.000 0.952 164 R CB -0.000 30.297 30.300 -0.003 0.000 0.850 164 R HN 0.106 nan 8.270 nan 0.000 0.433 165 K N 0.141 120.547 120.400 0.010 0.000 2.097 165 K HA -0.089 4.186 4.320 -0.076 0.000 0.205 165 K C 2.119 178.714 176.600 -0.008 0.000 1.050 165 K CA 1.556 57.848 56.287 0.009 0.000 0.938 165 K CB -0.132 32.392 32.500 0.042 0.000 0.718 165 K HN 0.243 nan 8.250 nan 0.000 0.442 166 I N 0.984 121.552 120.570 -0.002 0.000 2.127 166 I HA -0.317 3.808 4.170 -0.076 0.000 0.241 166 I C 2.470 178.526 176.117 -0.102 0.000 1.075 166 I CA 1.389 62.664 61.300 -0.042 0.000 1.334 166 I CB -0.276 37.709 38.000 -0.025 0.000 1.040 166 I HN 0.137 nan 8.210 nan 0.000 0.405 167 R N 0.732 121.183 120.500 -0.081 0.000 2.096 167 R HA -0.213 4.082 4.340 -0.076 0.000 0.240 167 R C 2.459 178.690 176.300 -0.116 0.000 1.139 167 R CA 1.669 57.705 56.100 -0.106 0.000 0.952 167 R CB -0.680 29.594 30.300 -0.042 0.000 0.854 167 R HN 0.420 nan 8.270 nan 0.000 0.436 168 A N 1.563 124.336 122.820 -0.077 0.000 1.873 168 A HA -0.224 4.050 4.320 -0.076 0.000 0.218 168 A C 1.978 179.512 177.584 -0.083 0.000 1.193 168 A CA 1.658 53.651 52.037 -0.073 0.000 0.629 168 A CB -0.377 18.593 19.000 -0.050 0.000 0.826 168 A HN 0.224 nan 8.150 nan 0.000 0.447 169 E N -0.223 119.928 120.200 -0.082 0.000 2.150 169 E HA -0.188 4.116 4.350 -0.076 0.000 0.193 169 E C 2.164 178.698 176.600 -0.111 0.000 0.985 169 E CA 1.281 57.640 56.400 -0.069 0.000 0.814 169 E CB -0.422 29.252 29.700 -0.045 0.000 0.752 169 E HN 0.805 nan 8.360 nan 0.000 0.466 170 Q N -0.202 119.447 119.800 -0.253 0.000 2.079 170 Q HA -0.001 4.293 4.340 -0.076 0.000 0.200 170 Q C 2.257 178.100 176.000 -0.263 0.000 0.974 170 Q CA 1.082 56.553 55.803 -0.554 0.000 0.840 170 Q CB -0.072 27.988 28.738 -1.131 0.000 0.898 170 Q HN 0.279 nan 8.270 nan 0.000 0.430 171 M N 0.187 119.684 119.600 -0.172 0.000 2.175 171 M HA -0.155 4.279 4.480 -0.076 0.000 0.264 171 M C 1.952 178.214 176.300 -0.064 0.000 1.063 171 M CA 1.280 56.529 55.300 -0.084 0.000 1.119 171 M CB -0.126 32.422 32.600 -0.086 0.000 1.377 171 M HN 0.020 nan 8.290 nan 0.000 0.415 172 K N 0.420 120.788 120.400 -0.054 0.000 2.147 172 K HA -0.142 4.133 4.320 -0.076 0.000 0.205 172 K C 1.725 178.334 176.600 0.015 0.000 1.049 172 K CA 1.176 57.448 56.287 -0.026 0.000 0.936 172 K CB -0.098 32.390 32.500 -0.019 0.000 0.722 172 K HN 0.472 nan 8.250 nan 0.000 0.446 173 E N 0.604 120.842 120.200 0.062 0.000 2.110 173 E HA -0.173 4.132 4.350 -0.076 0.000 0.193 173 E C 2.014 178.645 176.600 0.051 0.000 0.988 173 E CA 0.994 57.487 56.400 0.154 0.000 0.804 173 E CB -0.082 29.832 29.700 0.356 0.000 0.745 173 E HN 0.286 nan 8.360 nan 0.000 0.458 174 I N 1.010 121.525 120.570 -0.092 0.000 2.233 174 I HA -0.246 3.879 4.170 -0.076 0.000 0.243 174 I C 2.692 178.686 176.117 -0.206 0.000 1.093 174 I CA 1.269 62.284 61.300 -0.474 0.000 1.380 174 I CB -0.274 37.460 38.000 -0.443 0.000 1.067 174 I HN 0.111 nan 8.210 nan 0.000 0.413 175 S N -0.038 115.599 115.700 -0.105 0.000 2.402 175 S HA -0.165 4.260 4.470 -0.076 0.000 0.229 175 S C 1.622 176.208 174.600 -0.023 0.000 1.021 175 S CA 1.121 59.282 58.200 -0.065 0.000 0.974 175 S CB -0.405 62.755 63.200 -0.067 0.000 0.800 175 S HN 0.321 nan 8.310 nan 0.000 0.484 176 D N 1.148 121.552 120.400 0.007 0.000 2.097 176 D HA -0.022 4.573 4.640 -0.076 0.000 0.195 176 D C 1.484 177.813 176.300 0.049 0.000 0.989 176 D CA 0.950 54.969 54.000 0.032 0.000 0.827 176 D CB -0.572 40.267 40.800 0.064 0.000 0.966 176 D HN 0.475 nan 8.370 nan 0.000 0.456 177 F N 1.164 121.075 119.950 -0.064 0.000 2.126 177 F HA -0.248 4.230 4.527 -0.083 0.000 0.299 177 F C 2.133 177.858 175.800 -0.125 0.000 1.096 177 F CA 1.161 59.128 58.000 -0.054 0.000 1.255 177 F CB -0.228 38.776 39.000 0.008 0.000 0.997 177 F HN -0.192 nan 8.300 nan 0.000 0.479 178 V N 0.864 120.777 119.914 -0.001 0.000 2.295 178 V HA -0.330 3.745 4.120 -0.076 0.000 0.246 178 V C 2.363 178.358 176.094 -0.166 0.000 1.049 178 V CA 2.410 64.638 62.300 -0.120 0.000 1.024 178 V CB -0.733 31.047 31.823 -0.071 0.000 0.648 178 V HN 0.303 nan 8.190 nan 0.000 0.447 179 K N 0.765 121.108 120.400 -0.093 0.000 2.032 179 K HA -0.238 4.037 4.320 -0.076 0.000 0.209 179 K C 2.159 178.688 176.600 -0.118 0.000 1.048 179 K CA 1.986 58.231 56.287 -0.070 0.000 0.927 179 K CB -0.327 32.147 32.500 -0.044 0.000 0.712 179 K HN 0.617 nan 8.250 nan 0.000 0.441 180 K N 1.099 121.404 120.400 -0.159 0.000 2.283 180 K HA -0.124 4.151 4.320 -0.076 0.000 0.202 180 K C 1.871 178.318 176.600 -0.255 0.000 1.048 180 K CA 1.377 57.559 56.287 -0.174 0.000 0.948 180 K CB 0.065 32.481 32.500 -0.140 0.000 0.742 180 K HN -0.142 nan 8.250 nan 0.000 0.458 181 K N 1.461 121.626 120.400 -0.392 0.000 2.366 181 K HA -0.085 4.189 4.320 -0.076 0.000 0.198 181 K C 0.021 176.483 176.600 -0.231 0.000 1.044 181 K CA 0.580 56.610 56.287 -0.428 0.000 0.973 181 K CB -0.161 31.930 32.500 -0.681 0.000 0.767 181 K HN 0.326 nan 8.250 nan 0.000 0.475 182 N N 0.457 119.063 118.700 -0.156 0.000 2.725 182 N HA -0.210 4.484 4.740 -0.076 0.000 0.251 182 N C -1.269 174.212 175.510 -0.049 0.000 1.031 182 N CA 0.517 53.520 53.050 -0.079 0.000 0.720 182 N CB -1.486 36.959 38.487 -0.069 0.000 0.930 182 N HN 0.257 nan 8.380 nan 0.000 0.543 183 I N 1.029 121.575 120.570 -0.040 0.000 2.556 183 I HA 0.159 4.283 4.170 -0.076 0.000 0.284 183 I C -1.420 174.763 176.117 0.111 0.000 1.114 183 I CA -1.521 59.758 61.300 -0.034 0.000 1.418 183 I CB 0.527 38.354 38.000 -0.287 0.000 1.394 183 I HN 0.131 nan 8.210 nan 0.000 0.552 184 P HA 0.007 nan 4.420 nan 0.000 0.268 184 P C -0.110 177.227 177.300 0.061 0.000 1.204 184 P CA -0.258 62.870 63.100 0.047 0.000 0.768 184 P CB 0.364 32.101 31.700 0.062 0.000 0.842 185 K N 1.550 121.890 120.400 -0.101 0.000 2.555 185 K HA -0.090 4.185 4.320 -0.076 0.000 0.193 185 K C 0.247 176.826 176.600 -0.036 0.000 1.032 185 K CA 0.912 57.071 56.287 -0.213 0.000 1.004 185 K CB -0.415 31.878 32.500 -0.343 0.000 0.804 185 K HN 0.346 nan 8.250 nan 0.000 0.496 186 D N 1.241 121.651 120.400 0.017 0.000 2.319 186 D HA 0.017 4.611 4.640 -0.076 0.000 0.230 186 D C -0.461 175.887 176.300 0.080 0.000 1.094 186 D CA -0.027 53.994 54.000 0.035 0.000 0.856 186 D CB 0.021 40.834 40.800 0.021 0.000 0.915 186 D HN 0.287 nan 8.370 nan 0.000 0.517 187 E N -0.390 119.897 120.200 0.145 0.000 2.248 187 E HA 0.350 4.655 4.350 -0.076 0.000 0.267 187 E C -0.761 175.959 176.600 0.200 0.000 0.877 187 E CA -0.769 55.748 56.400 0.195 0.000 0.759 187 E CB 1.780 31.678 29.700 0.331 0.000 1.182 187 E HN -0.106 nan 8.360 nan 0.000 0.418 188 T N 1.375 116.010 114.554 0.135 0.000 2.897 188 T HA 0.244 4.548 4.350 -0.076 0.000 0.294 188 T C -0.264 174.443 174.700 0.011 0.000 1.004 188 T CA -0.384 61.711 62.100 -0.008 0.000 1.106 188 T CB 0.715 69.488 68.868 -0.158 0.000 0.949 188 T HN 0.089 nan 8.240 nan 0.000 0.520 189 V N 4.128 123.952 119.914 -0.150 0.000 2.349 189 V HA 0.309 4.384 4.120 -0.076 0.000 0.284 189 V C -0.941 175.085 176.094 -0.113 0.000 1.014 189 V CA -0.964 61.288 62.300 -0.080 0.000 0.826 189 V CB 0.213 31.873 31.823 -0.271 0.000 1.009 189 V HN 0.783 nan 8.190 nan 0.000 0.431 190 Y N 4.777 125.125 120.300 0.080 0.000 2.299 190 Y HA 0.621 5.207 4.550 0.060 0.000 0.326 190 Y C 0.333 176.278 175.900 0.075 0.000 1.164 190 Y CA -0.380 57.763 58.100 0.072 0.000 1.234 190 Y CB 1.245 39.738 38.460 0.055 0.000 1.219 190 Y HN 0.443 nan 8.280 nan 0.000 0.497 191 I N 2.368 123.088 120.570 0.251 0.000 2.500 191 I HA 0.623 4.748 4.170 -0.076 0.000 0.286 191 I C -0.039 176.196 176.117 0.197 0.000 1.063 191 I CA -0.342 61.066 61.300 0.180 0.000 1.062 191 I CB 1.901 39.979 38.000 0.130 0.000 1.223 191 I HN 0.733 nan 8.210 nan 0.000 0.435 192 G N 3.080 111.969 108.800 0.148 0.000 2.704 192 G HA2 0.852 4.766 3.960 -0.076 0.000 0.293 192 G HA3 0.852 4.766 3.960 -0.076 0.000 0.293 192 G C -0.795 174.169 174.900 0.106 0.000 1.421 192 G CA -0.293 44.873 45.100 0.110 0.000 0.870 192 G HN 0.982 nan 8.290 nan 0.000 0.492 193 G N -0.361 108.499 108.800 0.100 0.000 2.320 193 G HA2 0.357 4.271 3.960 -0.076 0.000 0.274 193 G HA3 0.357 4.271 3.960 -0.076 0.000 0.274 193 G C -1.761 173.207 174.900 0.113 0.000 1.324 193 G CA -0.132 45.017 45.100 0.082 0.000 0.957 193 G HN 0.871 nan 8.290 nan 0.000 0.481 194 D N 0.862 121.301 120.400 0.065 0.000 2.393 194 D HA 0.435 5.030 4.640 -0.076 0.000 0.232 194 D C 1.464 177.921 176.300 0.262 0.000 1.192 194 D CA -0.327 53.720 54.000 0.078 0.000 0.882 194 D CB 0.461 41.127 40.800 -0.223 0.000 1.038 194 D HN 0.334 nan 8.370 nan 0.000 0.499 195 L N 2.899 124.318 121.223 0.326 0.000 2.567 195 L HA 0.102 4.397 4.340 -0.076 0.000 0.225 195 L C 0.807 177.846 176.870 0.283 0.000 1.119 195 L CA -0.219 54.818 54.840 0.328 0.000 0.871 195 L CB -0.234 42.061 42.059 0.394 0.000 1.036 195 L HN 0.433 nan 8.230 nan 0.000 0.459 196 N N 0.457 119.332 118.700 0.292 0.000 2.725 196 N HA -0.153 4.542 4.740 -0.076 0.000 0.249 196 N C -0.657 174.972 175.510 0.197 0.000 1.103 196 N CA 0.499 53.676 53.050 0.212 0.000 0.707 196 N CB -1.065 37.517 38.487 0.159 0.000 1.043 196 N HN 0.059 nan 8.380 nan 0.000 0.553 197 V N 0.949 121.040 119.914 0.296 0.000 2.448 197 V HA 0.287 4.362 4.120 -0.076 0.000 0.295 197 V C 0.500 176.846 176.094 0.421 0.000 1.025 197 V CA -1.000 61.468 62.300 0.280 0.000 0.859 197 V CB 1.997 33.938 31.823 0.198 0.000 0.988 197 V HN 0.158 nan 8.190 nan 0.000 0.431 198 N N 3.899 122.778 118.700 0.299 0.000 2.497 198 N HA 0.143 4.838 4.740 -0.076 0.000 0.271 198 N C -0.110 175.576 175.510 0.293 0.000 1.142 198 N CA -0.024 53.193 53.050 0.278 0.000 0.965 198 N CB 0.746 39.323 38.487 0.150 0.000 1.077 198 N HN 0.681 nan 8.380 nan 0.000 0.462 199 K N 1.857 122.392 120.400 0.225 0.000 2.469 199 K HA 0.171 4.446 4.320 -0.076 0.000 0.274 199 K C 0.747 177.201 176.600 -0.243 0.000 0.983 199 K CA 1.017 57.194 56.287 -0.184 0.000 0.974 199 K CB 0.076 32.330 32.500 -0.410 0.000 0.913 199 K HN 0.786 nan 8.250 nan 0.000 0.493 200 G N 1.688 110.224 108.800 -0.439 0.000 2.155 200 G HA2 -0.270 3.645 3.960 -0.076 0.000 0.257 200 G HA3 -0.270 3.645 3.960 -0.076 0.000 0.257 200 G C 0.064 174.916 174.900 -0.079 0.000 0.983 200 G CA 0.760 45.715 45.100 -0.242 0.000 0.676 200 G HN 0.788 nan 8.290 nan 0.000 0.528 201 T N -3.292 111.268 114.554 0.010 0.000 2.952 201 T HA 0.704 5.008 4.350 -0.076 0.000 0.286 201 T C -1.011 173.750 174.700 0.102 0.000 1.024 201 T CA -1.213 60.925 62.100 0.063 0.000 1.029 201 T CB 2.645 71.567 68.868 0.090 0.000 1.094 201 T HN -0.126 nan 8.240 nan 0.000 0.515 202 P HA -0.092 nan 4.420 nan 0.000 0.217 202 P C 1.328 178.670 177.300 0.069 0.000 1.148 202 P CA 0.940 64.076 63.100 0.059 0.000 0.828 202 P CB 0.149 31.868 31.700 0.031 0.000 0.783 203 E N -1.692 118.555 120.200 0.077 0.000 2.204 203 E HA -0.186 4.118 4.350 -0.076 0.000 0.194 203 E C 1.723 178.358 176.600 0.059 0.000 0.989 203 E CA 0.438 56.872 56.400 0.056 0.000 0.824 203 E CB -0.459 29.275 29.700 0.057 0.000 0.756 203 E HN 0.141 nan 8.360 nan 0.000 0.477 204 F N 1.715 121.657 119.950 -0.014 0.000 2.095 204 F HA -0.225 4.256 4.527 -0.078 0.000 0.298 204 F C 1.953 177.707 175.800 -0.077 0.000 1.104 204 F CA 1.736 59.715 58.000 -0.035 0.000 1.232 204 F CB 0.025 39.019 39.000 -0.010 0.000 0.987 204 F HN -0.119 nan 8.300 nan 0.000 0.475 205 K N 0.645 121.088 120.400 0.073 0.000 2.063 205 K HA -0.186 4.089 4.320 -0.076 0.000 0.208 205 K C 1.684 178.199 176.600 -0.142 0.000 1.048 205 K CA 1.820 58.083 56.287 -0.041 0.000 0.928 205 K CB -0.619 31.900 32.500 0.032 0.000 0.713 205 K HN 0.275 nan 8.250 nan 0.000 0.442 206 D N 0.212 120.549 120.400 -0.104 0.000 2.123 206 D HA -0.209 4.386 4.640 -0.076 0.000 0.196 206 D C 1.773 177.962 176.300 -0.185 0.000 0.992 206 D CA 1.209 55.140 54.000 -0.116 0.000 0.833 206 D CB -0.199 40.559 40.800 -0.070 0.000 0.954 206 D HN 0.236 nan 8.370 nan 0.000 0.455 207 M N 0.223 119.668 119.600 -0.258 0.000 2.086 207 M HA -0.151 4.283 4.480 -0.076 0.000 0.261 207 M C 1.976 178.021 176.300 -0.425 0.000 1.067 207 M CA 1.312 56.419 55.300 -0.322 0.000 1.116 207 M CB -0.042 32.315 32.600 -0.405 0.000 1.348 207 M HN -0.042 nan 8.290 nan 0.000 0.407 208 L N 0.072 120.956 121.223 -0.565 0.000 2.042 208 L HA -0.243 4.052 4.340 -0.076 0.000 0.210 208 L C 2.361 179.031 176.870 -0.333 0.000 1.076 208 L CA 1.355 55.866 54.840 -0.549 0.000 0.749 208 L CB -0.776 40.972 42.059 -0.519 0.000 0.893 208 L HN 0.260 nan 8.230 nan 0.000 0.432 209 K N 0.026 120.281 120.400 -0.243 0.000 2.025 209 K HA -0.075 4.200 4.320 -0.076 0.000 0.207 209 K C 1.915 178.426 176.600 -0.148 0.000 1.049 209 K CA 1.063 57.252 56.287 -0.165 0.000 0.933 209 K CB -0.341 32.087 32.500 -0.120 0.000 0.714 209 K HN 0.174 nan 8.250 nan 0.000 0.438 210 N N 0.439 119.048 118.700 -0.150 0.000 2.166 210 N HA -0.105 4.590 4.740 -0.076 0.000 0.186 210 N C 1.520 176.956 175.510 -0.123 0.000 1.019 210 N CA 0.986 53.965 53.050 -0.119 0.000 0.856 210 N CB -0.048 38.374 38.487 -0.108 0.000 0.993 210 N HN 0.129 nan 8.380 nan 0.000 0.426 211 L N 0.015 121.140 121.223 -0.164 0.000 2.418 211 L HA 0.031 4.326 4.340 -0.076 0.000 0.218 211 L C 0.085 176.868 176.870 -0.145 0.000 1.125 211 L CA 0.109 54.859 54.840 -0.150 0.000 0.835 211 L CB -0.240 41.714 42.059 -0.175 0.000 0.953 211 L HN 0.175 nan 8.230 nan 0.000 0.454 212 N N 0.204 118.807 118.700 -0.161 0.000 2.756 212 N HA -0.161 4.534 4.740 -0.076 0.000 0.248 212 N C -0.714 174.709 175.510 -0.144 0.000 1.062 212 N CA 0.786 53.758 53.050 -0.130 0.000 0.696 212 N CB -0.985 37.454 38.487 -0.079 0.000 0.946 212 N HN 0.211 nan 8.380 nan 0.000 0.548 213 V N -2.157 117.616 119.914 -0.235 0.000 2.914 213 V HA 0.671 4.746 4.120 -0.076 0.000 0.314 213 V C 0.441 176.356 176.094 -0.298 0.000 1.084 213 V CA -1.151 60.988 62.300 -0.268 0.000 0.963 213 V CB 2.054 33.642 31.823 -0.392 0.000 1.025 213 V HN 0.284 nan 8.190 nan 0.000 0.432 214 N N 1.958 120.545 118.700 -0.188 0.000 2.513 214 N HA 0.290 4.985 4.740 -0.076 0.000 0.274 214 N C -0.597 174.831 175.510 -0.135 0.000 1.189 214 N CA -0.541 52.431 53.050 -0.130 0.000 0.975 214 N CB 0.718 39.179 38.487 -0.043 0.000 1.157 214 N HN 0.901 nan 8.380 nan 0.000 0.465 215 D N 0.316 120.691 120.400 -0.041 0.000 2.363 215 D HA 0.212 4.806 4.640 -0.076 0.000 0.240 215 D C -0.451 175.961 176.300 0.186 0.000 1.236 215 D CA -0.210 53.890 54.000 0.167 0.000 0.927 215 D CB 0.895 41.874 40.800 0.299 0.000 1.150 215 D HN 0.190 nan 8.370 nan 0.000 0.458 216 V N -1.496 118.533 119.914 0.193 0.000 3.155 216 V HA 0.584 4.658 4.120 -0.076 0.000 0.313 216 V C -0.067 175.897 176.094 -0.216 0.000 1.162 216 V CA -1.052 61.221 62.300 -0.045 0.000 1.048 216 V CB 1.097 32.829 31.823 -0.151 0.000 1.092 216 V HN 0.420 nan 8.190 nan 0.000 0.447 217 L N 0.917 122.003 121.223 -0.227 0.000 2.399 217 L HA 0.522 4.817 4.340 -0.076 0.000 0.266 217 L C -0.976 175.667 176.870 -0.378 0.000 1.114 217 L CA -0.272 54.471 54.840 -0.162 0.000 0.804 217 L CB 0.901 42.926 42.059 -0.056 0.000 1.146 217 L HN 0.657 nan 8.230 nan 0.000 0.451 218 Y N 0.764 121.078 120.300 0.023 0.000 2.468 218 Y HA 0.733 5.246 4.550 -0.061 0.000 0.342 218 Y C 0.224 176.137 175.900 0.021 0.000 1.021 218 Y CA -0.643 57.472 58.100 0.024 0.000 1.079 218 Y CB 2.036 40.510 38.460 0.023 0.000 1.226 218 Y HN 0.599 nan 8.280 nan 0.000 0.460 219 A N 0.968 123.895 122.820 0.177 0.000 2.569 219 A HA 0.847 5.122 4.320 -0.076 0.000 0.290 219 A C 0.282 177.938 177.584 0.120 0.000 1.136 219 A CA -0.264 51.849 52.037 0.126 0.000 0.710 219 A CB 0.810 19.873 19.000 0.105 0.000 1.303 219 A HN 1.426 nan 8.150 nan 0.000 0.413 220 G N -0.156 108.698 108.800 0.090 0.000 2.566 220 G HA2 -0.124 3.791 3.960 -0.076 0.000 0.280 220 G HA3 -0.124 3.791 3.960 -0.076 0.000 0.280 220 G C 0.241 175.186 174.900 0.076 0.000 1.225 220 G CA 0.805 45.946 45.100 0.069 0.000 0.966 220 G HN 2.078 nan 8.290 nan 0.000 0.560 221 H N 2.285 121.319 119.070 -0.061 0.000 2.852 221 H HA 0.327 4.837 4.556 -0.076 0.000 0.362 221 H C 1.867 177.191 175.328 -0.007 0.000 1.122 221 H CA 0.733 56.735 56.048 -0.076 0.000 1.419 221 H CB 0.581 30.224 29.762 -0.198 0.000 1.401 221 H HN 0.643 nan 8.280 nan 0.000 0.609 222 N N 1.258 119.619 118.700 -0.564 0.000 2.314 222 N HA -0.014 4.680 4.740 -0.076 0.000 0.200 222 N C -1.078 174.319 175.510 -0.189 0.000 1.135 222 N CA 0.219 53.103 53.050 -0.275 0.000 0.835 222 N CB 0.147 38.487 38.487 -0.244 0.000 0.989 222 N HN 0.394 nan 8.380 nan 0.000 0.478 223 S N -2.127 113.423 115.700 -0.251 0.000 2.550 223 S HA 0.425 4.850 4.470 -0.076 0.000 0.270 223 S C 0.351 174.980 174.600 0.048 0.000 1.145 223 S CA -0.280 57.888 58.200 -0.054 0.000 0.852 223 S CB 1.390 64.593 63.200 0.004 0.000 1.119 223 S HN 0.146 nan 8.310 nan 0.000 0.465 224 T N -2.985 111.525 114.554 -0.073 0.000 2.990 224 T HA 0.227 4.532 4.350 -0.076 0.000 0.249 224 T C -0.153 174.519 174.700 -0.047 0.000 1.039 224 T CA -0.045 62.055 62.100 -0.000 0.000 1.036 224 T CB -0.162 68.628 68.868 -0.131 0.000 0.994 224 T HN 0.690 nan 8.240 nan 0.000 0.489 225 W N 2.517 123.634 121.300 -0.305 0.000 2.393 225 W HA 0.628 5.242 4.660 -0.077 0.000 0.315 225 W C -2.003 174.350 176.519 -0.277 0.000 1.009 225 W CA -1.107 55.943 57.345 -0.491 0.000 1.313 225 W CB 1.340 30.425 29.460 -0.626 0.000 1.269 225 W HN -0.022 nan 8.180 nan 0.000 0.420 226 D N 7.707 127.613 120.400 -0.823 0.000 2.346 226 D HA 0.336 4.931 4.640 -0.076 0.000 0.255 226 D C -1.949 173.959 176.300 -0.652 0.000 1.276 226 D CA -2.213 51.466 54.000 -0.534 0.000 0.941 226 D CB 2.093 42.853 40.800 -0.066 0.000 1.199 226 D HN 0.060 nan 8.370 nan 0.000 0.537 227 P HA -0.072 nan 4.420 nan 0.000 0.225 227 P C 1.010 178.153 177.300 -0.262 0.000 1.148 227 P CA 0.936 63.721 63.100 -0.526 0.000 0.779 227 P CB 0.374 31.795 31.700 -0.465 0.000 0.780 228 Q N -0.826 118.856 119.800 -0.197 0.000 2.187 228 Q HA -0.033 4.262 4.340 -0.076 0.000 0.199 228 Q C 1.823 177.782 176.000 -0.068 0.000 0.957 228 Q CA 1.736 57.482 55.803 -0.094 0.000 0.857 228 Q CB -0.123 28.587 28.738 -0.045 0.000 0.929 228 Q HN 0.329 nan 8.270 nan 0.000 0.453 229 S N -1.286 114.369 115.700 -0.074 0.000 2.649 229 S HA 0.097 4.521 4.470 -0.076 0.000 0.246 229 S C 0.223 174.799 174.600 -0.040 0.000 1.057 229 S CA -0.625 57.554 58.200 -0.035 0.000 1.051 229 S CB 0.301 63.495 63.200 -0.010 0.000 1.018 229 S HN 0.102 nan 8.310 nan 0.000 0.569 230 N N 2.370 120.969 118.700 -0.168 0.000 2.425 230 N HA 0.241 4.935 4.740 -0.076 0.000 0.268 230 N C 1.049 176.448 175.510 -0.184 0.000 0.991 230 N CA 0.567 53.462 53.050 -0.258 0.000 0.931 230 N CB 2.100 40.208 38.487 -0.631 0.000 1.130 230 N HN 0.322 nan 8.380 nan 0.000 0.493 231 S N 4.096 119.752 115.700 -0.075 0.000 2.402 231 S HA -0.063 4.361 4.470 -0.076 0.000 0.229 231 S C 1.866 176.561 174.600 0.159 0.000 1.021 231 S CA 0.555 58.776 58.200 0.034 0.000 0.974 231 S CB -0.217 63.021 63.200 0.064 0.000 0.800 231 S HN 0.651 nan 8.310 nan 0.000 0.484 232 I N 1.964 122.552 120.570 0.030 0.000 2.277 232 I HA 0.001 4.125 4.170 -0.076 0.000 0.243 232 I C 3.099 179.169 176.117 -0.078 0.000 1.094 232 I CA 0.931 62.189 61.300 -0.069 0.000 1.393 232 I CB -0.689 37.100 38.000 -0.351 0.000 1.078 232 I HN 0.407 nan 8.210 nan 0.000 0.417 233 A N 0.970 123.639 122.820 -0.253 0.000 1.902 233 A HA -0.266 4.009 4.320 -0.076 0.000 0.217 233 A C 2.347 179.828 177.584 -0.172 0.000 1.181 233 A CA 1.937 53.770 52.037 -0.340 0.000 0.623 233 A CB -0.546 17.901 19.000 -0.921 0.000 0.818 233 A HN 0.315 nan 8.150 nan 0.000 0.443 234 K N -1.545 118.767 120.400 -0.147 0.000 2.044 234 K HA -0.252 4.022 4.320 -0.076 0.000 0.210 234 K C 1.915 178.531 176.600 0.028 0.000 1.049 234 K CA 2.118 58.363 56.287 -0.070 0.000 0.927 234 K CB -0.471 31.996 32.500 -0.055 0.000 0.713 234 K HN 0.562 nan 8.250 nan 0.000 0.443 235 Y N 1.621 121.925 120.300 0.006 0.000 2.070 235 Y HA -0.288 4.216 4.550 -0.076 0.000 0.280 235 Y C 1.899 177.834 175.900 0.059 0.000 1.148 235 Y CA 2.107 60.224 58.100 0.028 0.000 1.125 235 Y CB -0.315 38.243 38.460 0.163 0.000 0.975 235 Y HN 0.209 nan 8.280 nan 0.000 0.492 236 N N -0.803 118.067 118.700 0.283 0.000 2.166 236 N HA -0.176 4.519 4.740 -0.076 0.000 0.186 236 N C -0.629 174.815 175.510 -0.110 0.000 1.019 236 N CA 1.552 54.705 53.050 0.172 0.000 0.856 236 N CB -0.232 38.508 38.487 0.423 0.000 0.993 236 N HN 0.458 nan 8.380 nan 0.000 0.426 237 Y N -1.312 119.042 120.300 0.090 0.000 2.520 237 Y HA 0.292 4.798 4.550 -0.074 0.000 0.339 237 Y C -1.916 173.985 175.900 0.001 0.000 1.113 237 Y CA -1.498 56.664 58.100 0.102 0.000 1.255 237 Y CB 2.039 40.702 38.460 0.339 0.000 1.099 237 Y HN -0.043 nan 8.280 nan 0.000 0.628 238 P HA -0.189 nan 4.420 nan 0.000 0.216 238 P C 0.690 178.001 177.300 0.018 0.000 1.150 238 P CA 1.668 64.766 63.100 -0.004 0.000 0.837 238 P CB 0.223 31.899 31.700 -0.040 0.000 0.786 239 N N -0.954 117.783 118.700 0.063 0.000 2.362 239 N HA 0.054 4.748 4.740 -0.076 0.000 0.204 239 N C 0.642 176.212 175.510 0.101 0.000 1.166 239 N CA -0.283 52.807 53.050 0.066 0.000 0.831 239 N CB -0.122 38.405 38.487 0.067 0.000 1.008 239 N HN -0.053 nan 8.380 nan 0.000 0.472 240 G N 1.053 109.923 108.800 0.117 0.000 2.406 240 G HA2 -0.018 3.897 3.960 -0.076 0.000 0.251 240 G HA3 -0.018 3.897 3.960 -0.076 0.000 0.251 240 G C -0.225 174.723 174.900 0.080 0.000 1.271 240 G CA -0.470 44.730 45.100 0.167 0.000 0.859 240 G HN 0.158 nan 8.290 nan 0.000 0.540 241 K N 3.431 123.919 120.400 0.148 0.000 2.349 241 K HA 0.164 4.438 4.320 -0.076 0.000 0.289 241 K C -2.176 174.509 176.600 0.141 0.000 1.064 241 K CA -1.371 54.978 56.287 0.104 0.000 0.947 241 K CB 0.828 33.387 32.500 0.098 0.000 1.007 241 K HN 0.156 nan 8.250 nan 0.000 0.478 242 P HA 0.038 nan 4.420 nan 0.000 0.266 242 P C -0.860 176.513 177.300 0.122 0.000 1.195 242 P CA 0.344 63.467 63.100 0.039 0.000 0.768 242 P CB 0.642 32.335 31.700 -0.012 0.000 0.838 243 E N 0.347 120.661 120.200 0.190 0.000 2.433 243 E HA 0.344 4.649 4.350 -0.076 0.000 0.273 243 E C -0.984 175.700 176.600 0.141 0.000 0.950 243 E CA -0.678 55.818 56.400 0.159 0.000 0.796 243 E CB 1.573 31.370 29.700 0.163 0.000 1.330 243 E HN 0.490 nan 8.360 nan 0.000 0.455 244 H N 1.991 121.081 119.070 0.033 0.000 2.685 244 H HA 0.324 4.834 4.556 -0.077 0.000 0.307 244 H C -0.452 174.855 175.328 -0.035 0.000 1.017 244 H CA -0.126 55.894 56.048 -0.047 0.000 1.237 244 H CB 0.275 29.971 29.762 -0.110 0.000 1.409 244 H HN 0.467 nan 8.280 nan 0.000 0.488 245 L N 3.026 124.266 121.223 0.029 0.000 2.840 245 L HA 0.250 4.545 4.340 -0.076 0.000 0.249 245 L C -0.311 176.587 176.870 0.047 0.000 1.119 245 L CA 0.085 55.021 54.840 0.160 0.000 0.930 245 L CB 0.670 42.847 42.059 0.196 0.000 1.295 245 L HN 0.379 nan 8.230 nan 0.000 0.534 246 D N -0.678 119.575 120.400 -0.245 0.000 2.256 246 D HA 0.575 5.170 4.640 -0.076 0.000 0.246 246 D C -1.258 174.807 176.300 -0.392 0.000 1.042 246 D CA -0.019 53.890 54.000 -0.152 0.000 0.841 246 D CB 1.540 42.307 40.800 -0.055 0.000 1.223 246 D HN -0.150 nan 8.370 nan 0.000 0.470 247 Y N 0.270 120.565 120.300 -0.008 0.000 2.597 247 Y HA 0.549 5.053 4.550 -0.078 0.000 0.340 247 Y C -0.738 174.968 175.900 -0.324 0.000 1.097 247 Y CA -1.083 56.871 58.100 -0.243 0.000 1.037 247 Y CB 1.645 39.729 38.460 -0.627 0.000 1.305 247 Y HN 0.174 nan 8.280 nan 0.000 0.463 248 I N 2.620 123.040 120.570 -0.250 0.000 2.468 248 I HA 0.377 4.502 4.170 -0.076 0.000 0.285 248 I C -1.406 174.608 176.117 -0.171 0.000 1.039 248 I CA -0.312 60.911 61.300 -0.129 0.000 1.074 248 I CB 1.054 39.038 38.000 -0.026 0.000 1.228 248 I HN 0.346 nan 8.210 nan 0.000 0.436 249 F N 2.754 122.798 119.950 0.156 0.000 2.631 249 F HA 0.717 5.184 4.527 -0.100 0.000 0.350 249 F C 0.626 176.454 175.800 0.046 0.000 1.080 249 F CA -0.761 57.283 58.000 0.074 0.000 1.026 249 F CB 1.979 40.983 39.000 0.005 0.000 1.347 249 F HN 0.333 nan 8.300 nan 0.000 0.501 250 T N -2.498 112.164 114.554 0.180 0.000 2.906 250 T HA 0.291 4.596 4.350 -0.076 0.000 0.295 250 T C -0.962 173.719 174.700 -0.031 0.000 1.061 250 T CA -1.012 61.066 62.100 -0.036 0.000 1.000 250 T CB 1.816 70.544 68.868 -0.233 0.000 1.103 250 T HN 0.588 nan 8.240 nan 0.000 0.486 251 D N 1.625 121.988 120.400 -0.062 0.000 2.487 251 D HA -0.018 4.576 4.640 -0.076 0.000 0.243 251 D C 1.238 177.542 176.300 0.008 0.000 1.154 251 D CA -0.083 53.895 54.000 -0.036 0.000 0.876 251 D CB 0.960 41.719 40.800 -0.069 0.000 1.161 251 D HN 0.790 nan 8.370 nan 0.000 0.478 252 K N 2.698 123.090 120.400 -0.014 0.000 2.504 252 K HA -0.073 4.201 4.320 -0.076 0.000 0.195 252 K C 0.159 176.756 176.600 -0.005 0.000 1.036 252 K CA 0.662 56.936 56.287 -0.022 0.000 0.984 252 K CB 0.442 32.909 32.500 -0.056 0.000 0.788 252 K HN 0.237 nan 8.250 nan 0.000 0.488 253 D N 0.354 120.779 120.400 0.041 0.000 2.363 253 D HA 0.095 4.689 4.640 -0.076 0.000 0.214 253 D C -0.370 175.829 176.300 -0.167 0.000 1.093 253 D CA 0.210 54.183 54.000 -0.045 0.000 0.837 253 D CB 0.240 40.997 40.800 -0.073 0.000 0.948 253 D HN 0.292 nan 8.370 nan 0.000 0.507 254 H N -0.072 118.960 119.070 -0.064 0.000 2.797 254 H HA 0.257 4.748 4.556 -0.109 0.000 0.362 254 H C -0.072 175.221 175.328 -0.059 0.000 1.183 254 H CA -0.837 55.176 56.048 -0.059 0.000 1.197 254 H CB 1.264 30.986 29.762 -0.067 0.000 1.835 254 H HN -0.293 nan 8.280 nan 0.000 0.567 255 K N 1.946 122.389 120.400 0.072 0.000 2.511 255 K HA -0.102 4.173 4.320 -0.076 0.000 0.277 255 K C -0.487 176.105 176.600 -0.013 0.000 1.025 255 K CA 0.061 56.361 56.287 0.021 0.000 1.112 255 K CB 0.314 32.834 32.500 0.033 0.000 0.859 255 K HN 0.415 nan 8.250 nan 0.000 0.485 256 Q N 3.973 123.761 119.800 -0.020 0.000 2.259 256 Q HA 0.296 4.591 4.340 -0.076 0.000 0.246 256 Q C -2.097 173.889 176.000 -0.023 0.000 0.920 256 Q CA -2.035 53.746 55.803 -0.037 0.000 0.895 256 Q CB 0.843 29.570 28.738 -0.018 0.000 1.220 256 Q HN 0.563 nan 8.270 nan 0.000 0.439 257 P HA 0.018 nan 4.420 nan 0.000 0.271 257 P C 0.670 177.994 177.300 0.039 0.000 1.233 257 P CA -0.206 62.917 63.100 0.039 0.000 0.789 257 P CB 0.796 32.551 31.700 0.092 0.000 0.951 258 K N 0.381 120.814 120.400 0.054 0.000 2.034 258 K HA -0.225 4.049 4.320 -0.076 0.000 0.214 258 K C 0.422 177.045 176.600 0.039 0.000 1.051 258 K CA 1.747 58.060 56.287 0.044 0.000 0.931 258 K CB 0.005 32.537 32.500 0.053 0.000 0.715 258 K HN 0.313 nan 8.250 nan 0.000 0.446 259 Q N 0.366 120.193 119.800 0.045 0.000 3.068 259 Q HA 0.221 4.516 4.340 -0.076 0.000 0.209 259 Q C -2.103 173.905 176.000 0.014 0.000 0.802 259 Q CA -0.133 55.688 55.803 0.029 0.000 0.848 259 Q CB 0.792 29.549 28.738 0.032 0.000 1.459 259 Q HN 0.232 nan 8.270 nan 0.000 0.455 260 L N 3.195 124.420 121.223 0.003 0.000 2.410 260 L HA 0.538 4.833 4.340 -0.076 0.000 0.273 260 L C -1.034 175.757 176.870 -0.131 0.000 1.144 260 L CA 0.233 55.057 54.840 -0.026 0.000 0.863 260 L CB 0.919 42.995 42.059 0.028 0.000 1.140 260 L HN 0.462 nan 8.230 nan 0.000 0.463 261 V N 4.956 124.706 119.914 -0.273 0.000 2.581 261 V HA 0.501 4.575 4.120 -0.076 0.000 0.303 261 V C -0.396 175.420 176.094 -0.463 0.000 1.041 261 V CA -0.850 61.207 62.300 -0.405 0.000 0.907 261 V CB 1.981 33.473 31.823 -0.552 0.000 0.994 261 V HN 0.775 nan 8.190 nan 0.000 0.442 262 N N 2.927 121.397 118.700 -0.384 0.000 2.417 262 N HA 0.349 5.044 4.740 -0.076 0.000 0.274 262 N C -0.688 174.761 175.510 -0.101 0.000 0.987 262 N CA -0.408 52.497 53.050 -0.241 0.000 0.912 262 N CB 1.817 40.222 38.487 -0.137 0.000 1.177 262 N HN 0.782 nan 8.380 nan 0.000 0.490 263 E N 2.003 122.159 120.200 -0.073 0.000 2.151 263 E HA 0.325 4.629 4.350 -0.076 0.000 0.275 263 E C -0.983 175.640 176.600 0.039 0.000 0.936 263 E CA -0.691 55.736 56.400 0.045 0.000 0.777 263 E CB 1.015 30.805 29.700 0.149 0.000 1.108 263 E HN 0.180 nan 8.360 nan 0.000 0.401 264 V N 5.263 125.203 119.914 0.043 0.000 2.408 264 V HA 0.127 4.202 4.120 -0.076 0.000 0.267 264 V C 0.116 176.160 176.094 -0.084 0.000 1.047 264 V CA -0.567 61.716 62.300 -0.029 0.000 0.937 264 V CB 1.098 32.906 31.823 -0.025 0.000 0.999 264 V HN 0.493 nan 8.190 nan 0.000 0.472 265 V N 5.108 124.930 119.914 -0.153 0.000 2.465 265 V HA 0.291 4.365 4.120 -0.076 0.000 0.279 265 V C 1.065 176.933 176.094 -0.378 0.000 1.045 265 V CA 0.160 62.339 62.300 -0.202 0.000 0.938 265 V CB 1.723 33.430 31.823 -0.192 0.000 0.986 265 V HN 1.038 nan 8.190 nan 0.000 0.467 266 T N 0.160 114.477 114.554 -0.395 0.000 3.266 266 T HA 0.249 4.554 4.350 -0.076 0.000 0.278 266 T C 0.271 174.835 174.700 -0.227 0.000 1.010 266 T CA -0.368 61.356 62.100 -0.628 0.000 0.909 266 T CB -0.136 68.247 68.868 -0.808 0.000 1.122 266 T HN 0.663 nan 8.240 nan 0.000 0.536 267 E N 1.799 121.969 120.200 -0.049 0.000 2.452 267 E HA 0.120 4.425 4.350 -0.076 0.000 0.261 267 E C -0.545 176.187 176.600 0.221 0.000 0.987 267 E CA 0.257 56.747 56.400 0.150 0.000 0.926 267 E CB 0.484 30.377 29.700 0.323 0.000 0.934 267 E HN 0.420 nan 8.360 nan 0.000 0.452 268 K N 4.748 125.205 120.400 0.095 0.000 2.375 268 K HA 0.449 4.723 4.320 -0.076 0.000 0.249 268 K C -2.361 174.134 176.600 -0.175 0.000 0.942 268 K CA -1.904 54.300 56.287 -0.139 0.000 0.806 268 K CB 1.873 34.333 32.500 -0.066 0.000 1.227 268 K HN 0.441 nan 8.250 nan 0.000 0.430 269 P HA 0.068 nan 4.420 nan 0.000 0.276 269 P C -1.197 176.125 177.300 0.037 0.000 1.261 269 P CA -0.634 62.382 63.100 -0.141 0.000 0.800 269 P CB 0.485 32.052 31.700 -0.222 0.000 1.066 270 K N 0.507 120.978 120.400 0.118 0.000 2.518 270 K HA 0.164 4.439 4.320 -0.076 0.000 0.276 270 K C -2.270 174.437 176.600 0.178 0.000 0.974 270 K CA -1.209 55.154 56.287 0.125 0.000 0.986 270 K CB -1.438 31.141 32.500 0.132 0.000 0.901 270 K HN 0.263 nan 8.250 nan 0.000 0.497 271 P HA -0.065 nan 4.420 nan 0.000 0.265 271 P C -0.958 176.425 177.300 0.139 0.000 1.187 271 P CA 0.155 63.265 63.100 0.017 0.000 0.766 271 P CB 0.241 31.929 31.700 -0.021 0.000 0.820 272 W N 1.630 122.962 121.300 0.053 0.000 3.033 272 W HA 0.526 5.140 4.660 -0.076 0.000 0.336 272 W C -1.199 175.340 176.519 0.033 0.000 1.173 272 W CA -1.005 56.378 57.345 0.064 0.000 1.185 272 W CB 1.086 30.597 29.460 0.085 0.000 1.425 272 W HN 0.310 nan 8.180 nan 0.000 0.536 273 D N 0.251 120.766 120.400 0.192 0.000 2.419 273 D HA 0.548 5.142 4.640 -0.076 0.000 0.234 273 D C -1.411 174.832 176.300 -0.094 0.000 1.014 273 D CA -0.932 52.978 54.000 -0.150 0.000 0.919 273 D CB 2.471 43.109 40.800 -0.271 0.000 1.366 273 D HN 0.294 nan 8.370 nan 0.000 0.490 274 V N 1.010 120.778 119.914 -0.243 0.000 2.483 274 V HA 0.441 4.515 4.120 -0.076 0.000 0.297 274 V C -1.761 174.221 176.094 -0.188 0.000 1.027 274 V CA -0.675 61.556 62.300 -0.115 0.000 0.855 274 V CB 0.800 32.677 31.823 0.090 0.000 0.995 274 V HN 0.559 nan 8.190 nan 0.000 0.424 275 Y N 5.714 126.147 120.300 0.222 0.000 2.593 275 Y HA 0.788 5.293 4.550 -0.075 0.000 0.331 275 Y C 0.488 176.476 175.900 0.147 0.000 0.986 275 Y CA -0.187 58.050 58.100 0.230 0.000 1.262 275 Y CB 1.479 40.049 38.460 0.183 0.000 1.098 275 Y HN 0.835 nan 8.280 nan 0.000 0.506 276 A N 1.980 124.947 122.820 0.245 0.000 2.579 276 A HA 0.732 5.007 4.320 -0.076 0.000 0.288 276 A C 0.042 177.735 177.584 0.182 0.000 1.079 276 A CA 0.212 52.352 52.037 0.172 0.000 0.889 276 A CB 0.300 19.366 19.000 0.111 0.000 1.439 276 A HN 0.835 nan 8.150 nan 0.000 0.399 277 A N 0.977 123.902 122.820 0.175 0.000 2.604 277 A HA 0.775 5.049 4.320 -0.076 0.000 0.157 277 A C 1.092 178.727 177.584 0.085 0.000 1.680 277 A CA 1.757 53.871 52.037 0.129 0.000 1.227 277 A CB -1.016 18.047 19.000 0.105 0.000 1.493 277 A HN 2.848 nan 8.150 nan 0.000 0.453 278 A N -1.124 121.739 122.820 0.072 0.000 5.823 278 A HA -0.146 4.129 4.320 -0.076 0.000 0.273 278 A C 0.083 177.728 177.584 0.102 0.000 2.094 278 A CA 1.040 53.150 52.037 0.122 0.000 0.713 278 A CB -1.799 17.341 19.000 0.232 0.000 1.132 278 A HN 1.346 nan 8.150 nan 0.000 0.363 279 Y N -1.308 119.036 120.300 0.073 0.000 2.336 279 Y HA 0.447 4.952 4.550 -0.075 0.000 0.331 279 Y C 0.335 176.293 175.900 0.096 0.000 1.211 279 Y CA 1.308 59.447 58.100 0.066 0.000 1.346 279 Y CB 0.590 39.106 38.460 0.094 0.000 1.271 279 Y HN 0.702 nan 8.280 nan 0.000 0.538 280 Y N 3.222 123.524 120.300 0.004 0.000 2.330 280 Y HA 0.469 4.974 4.550 -0.075 0.000 0.336 280 Y C -1.771 173.993 175.900 -0.226 0.000 1.036 280 Y CA -1.430 56.640 58.100 -0.049 0.000 1.125 280 Y CB 0.459 38.894 38.460 -0.041 0.000 1.194 280 Y HN 0.529 nan 8.280 nan 0.000 0.469 281 Y N 3.463 123.289 120.300 -0.789 0.000 2.553 281 Y HA 0.652 5.157 4.550 -0.075 0.000 0.347 281 Y C -1.175 174.037 175.900 -1.147 0.000 1.019 281 Y CA -1.203 56.342 58.100 -0.925 0.000 1.032 281 Y CB 2.206 40.272 38.460 -0.657 0.000 1.284 281 Y HN 0.444 nan 8.280 nan 0.000 0.466 282 V N 3.584 123.012 119.914 -0.810 0.000 2.628 282 V HA 0.521 4.595 4.120 -0.076 0.000 0.306 282 V C -1.285 174.201 176.094 -1.013 0.000 1.045 282 V CA -1.079 60.769 62.300 -0.753 0.000 0.905 282 V CB 1.622 33.175 31.823 -0.449 0.000 0.997 282 V HN 0.631 nan 8.190 nan 0.000 0.436 283 Y N 2.226 121.997 120.300 -0.881 0.000 2.605 283 Y HA 0.535 5.040 4.550 -0.075 0.000 0.343 283 Y C 0.429 175.827 175.900 -0.837 0.000 1.036 283 Y CA -1.147 56.430 58.100 -0.873 0.000 1.065 283 Y CB 2.078 39.847 38.460 -1.152 0.000 1.288 283 Y HN 0.692 nan 8.280 nan 0.000 0.481 284 N N -0.205 118.362 118.700 -0.221 0.000 2.628 284 N HA 0.173 4.867 4.740 -0.076 0.000 0.299 284 N C -1.586 173.934 175.510 0.016 0.000 1.834 284 N CA -0.271 52.726 53.050 -0.089 0.000 0.871 284 N CB 0.420 38.857 38.487 -0.084 0.000 1.377 284 N HN 0.580 nan 8.380 nan 0.000 0.493 285 D N -0.392 120.106 120.400 0.164 0.000 2.547 285 D HA 0.302 4.896 4.640 -0.076 0.000 0.231 285 D C 0.228 176.618 176.300 0.149 0.000 1.099 285 D CA -0.491 53.543 54.000 0.057 0.000 0.901 285 D CB 1.384 42.210 40.800 0.044 0.000 1.478 285 D HN -0.108 nan 8.370 nan 0.000 0.471 286 F N 0.410 120.528 119.950 0.280 0.000 2.456 286 F HA 0.033 4.516 4.527 -0.074 0.000 0.298 286 F C 1.489 177.358 175.800 0.114 0.000 1.104 286 F CA 0.385 58.518 58.000 0.221 0.000 1.435 286 F CB 0.287 39.496 39.000 0.347 0.000 1.078 286 F HN 0.122 nan 8.300 nan 0.000 0.546 287 S N -0.960 114.883 115.700 0.239 0.000 2.636 287 S HA 0.176 4.601 4.470 -0.076 0.000 0.266 287 S C -0.304 174.216 174.600 -0.134 0.000 1.147 287 S CA -0.359 57.863 58.200 0.036 0.000 0.815 287 S CB 0.609 63.785 63.200 -0.040 0.000 1.119 287 S HN 0.156 nan 8.310 nan 0.000 0.470 288 D N 0.297 120.480 120.400 -0.362 0.000 2.355 288 D HA 0.103 4.698 4.640 -0.076 0.000 0.218 288 D C 0.313 176.466 176.300 -0.245 0.000 1.004 288 D CA 0.847 54.604 54.000 -0.405 0.000 0.880 288 D CB -0.437 40.031 40.800 -0.554 0.000 0.911 288 D HN 0.506 nan 8.370 nan 0.000 0.528 289 H N -1.073 117.905 119.070 -0.153 0.000 2.533 289 H HA 0.388 4.898 4.556 -0.076 0.000 0.343 289 H C -0.804 174.529 175.328 0.008 0.000 1.160 289 H CA -0.578 55.435 56.048 -0.059 0.000 1.218 289 H CB 0.755 30.544 29.762 0.046 0.000 1.566 289 H HN -0.157 nan 8.280 nan 0.000 0.522 290 Y N 2.082 122.458 120.300 0.126 0.000 2.310 290 Y HA 0.236 4.740 4.550 -0.077 0.000 0.326 290 Y C -1.936 173.857 175.900 -0.179 0.000 1.151 290 Y CA -2.843 55.225 58.100 -0.052 0.000 1.195 290 Y CB 0.406 38.800 38.460 -0.110 0.000 1.210 290 Y HN 0.542 nan 8.280 nan 0.000 0.483 291 P HA 0.264 nan 4.420 nan 0.000 0.274 291 P C -0.689 176.468 177.300 -0.237 0.000 1.246 291 P CA -0.224 62.529 63.100 -0.579 0.000 0.795 291 P CB 0.954 31.967 31.700 -1.145 0.000 1.006 292 I N -2.587 117.903 120.570 -0.134 0.000 2.530 292 I HA 0.623 4.747 4.170 -0.076 0.000 0.297 292 I C -0.366 175.728 176.117 -0.039 0.000 1.011 292 I CA -1.220 60.031 61.300 -0.081 0.000 1.107 292 I CB 2.488 40.446 38.000 -0.070 0.000 1.285 292 I HN 0.116 nan 8.210 nan 0.000 0.436 293 K N 4.472 124.879 120.400 0.012 0.000 2.206 293 K HA 0.824 5.099 4.320 -0.076 0.000 0.264 293 K C -1.126 175.497 176.600 0.039 0.000 0.967 293 K CA -0.536 55.807 56.287 0.094 0.000 0.844 293 K CB 1.792 34.423 32.500 0.218 0.000 1.099 293 K HN 0.933 nan 8.250 nan 0.000 0.441 294 A N 3.786 126.618 122.820 0.019 0.000 2.365 294 A HA 0.757 5.031 4.320 -0.076 0.000 0.318 294 A C -1.655 175.948 177.584 0.032 0.000 1.091 294 A CA -0.651 51.311 52.037 -0.126 0.000 0.763 294 A CB 0.500 19.444 19.000 -0.094 0.000 1.248 294 A HN 0.834 nan 8.150 nan 0.000 0.442 295 Y N -1.746 118.564 120.300 0.016 0.000 2.814 295 Y HA 0.667 5.174 4.550 -0.072 0.000 0.348 295 Y C -0.582 175.347 175.900 0.048 0.000 1.245 295 Y CA -1.051 57.067 58.100 0.030 0.000 1.086 295 Y CB 0.410 38.880 38.460 0.017 0.000 1.373 295 Y HN 0.458 nan 8.280 nan 0.000 0.451 296 S N 1.120 117.000 115.700 0.300 0.000 2.472 296 S HA 0.560 4.985 4.470 -0.076 0.000 0.303 296 S C -0.840 173.933 174.600 0.289 0.000 1.099 296 S CA -1.193 57.142 58.200 0.224 0.000 1.077 296 S CB 1.403 64.684 63.200 0.136 0.000 1.031 296 S HN 0.530 nan 8.310 nan 0.000 0.487 297 K N 0.000 120.557 120.400 0.262 0.000 2.780 297 K HA 0.000 4.275 4.320 -0.076 0.000 0.191 297 K CA 0.000 56.383 56.287 0.159 0.000 0.838 297 K CB 0.000 32.591 32.500 0.152 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543