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 1kg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VQRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.439 176.300 0.231 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 Q N 1.730 121.624 119.800 0.156 0.000 2.283 2 Q HA 0.331 4.675 4.340 0.007 0.000 0.301 2 Q C 1.016 177.117 176.000 0.169 0.000 1.063 2 Q CA 1.054 56.936 55.803 0.131 0.000 0.952 2 Q CB 1.502 30.290 28.738 0.084 0.000 1.166 2 Q HN 0.877 nan 8.270 nan 0.000 0.381 3 A N 3.082 125.970 122.820 0.113 0.000 1.940 3 A HA -0.225 4.099 4.320 0.007 0.000 0.219 3 A C 2.048 179.697 177.584 0.108 0.000 1.176 3 A CA 1.991 54.083 52.037 0.091 0.000 0.631 3 A CB -0.759 18.218 19.000 -0.039 0.000 0.814 3 A HN 0.930 nan 8.150 nan 0.000 0.446 4 S N -0.725 115.016 115.700 0.068 0.000 2.402 4 S HA -0.232 4.242 4.470 0.007 0.000 0.229 4 S C 2.025 176.684 174.600 0.098 0.000 1.021 4 S CA 1.297 59.530 58.200 0.055 0.000 0.974 4 S CB -0.415 62.800 63.200 0.025 0.000 0.800 4 S HN 0.718 nan 8.310 nan 0.000 0.484 5 Q N -0.188 119.685 119.800 0.123 0.000 2.083 5 Q HA -0.070 4.274 4.340 0.007 0.000 0.198 5 Q C 1.878 177.980 176.000 0.171 0.000 0.969 5 Q CA 1.095 56.970 55.803 0.121 0.000 0.838 5 Q CB -0.281 28.515 28.738 0.097 0.000 0.900 5 Q HN 0.571 nan 8.270 nan 0.000 0.436 6 F N 1.099 121.102 119.950 0.089 0.000 2.043 6 F HA -0.263 4.267 4.527 0.005 0.000 0.297 6 F C 2.320 178.232 175.800 0.186 0.000 1.121 6 F CA 2.135 60.214 58.000 0.133 0.000 1.199 6 F CB -0.545 38.568 39.000 0.188 0.000 0.968 6 F HN 0.039 nan 8.300 nan 0.000 0.478 7 S N 0.490 116.461 115.700 0.452 0.000 2.368 7 S HA -0.174 4.301 4.470 0.007 0.000 0.225 7 S C 2.302 177.056 174.600 0.258 0.000 1.030 7 S CA 1.065 59.462 58.200 0.329 0.000 0.999 7 S CB -1.033 62.164 63.200 -0.004 0.000 0.844 7 S HN 0.537 nan 8.310 nan 0.000 0.459 8 A N 1.508 124.427 122.820 0.166 0.000 1.902 8 A HA -0.159 4.165 4.320 0.007 0.000 0.217 8 A C 2.156 179.824 177.584 0.140 0.000 1.181 8 A CA 1.342 53.458 52.037 0.132 0.000 0.623 8 A CB -0.596 18.459 19.000 0.091 0.000 0.818 8 A HN 0.541 nan 8.150 nan 0.000 0.443 9 Q N -0.602 119.264 119.800 0.109 0.000 2.119 9 Q HA -0.073 4.272 4.340 0.007 0.000 0.201 9 Q C 2.120 178.192 176.000 0.120 0.000 0.972 9 Q CA 1.416 57.266 55.803 0.078 0.000 0.847 9 Q CB -0.253 28.479 28.738 -0.010 0.000 0.903 9 Q HN 0.499 nan 8.270 nan 0.000 0.433 10 V N 1.157 121.140 119.914 0.115 0.000 2.358 10 V HA -0.240 3.885 4.120 0.007 0.000 0.246 10 V C 2.172 178.469 176.094 0.338 0.000 1.047 10 V CA 1.422 63.819 62.300 0.163 0.000 1.035 10 V CB -0.438 31.441 31.823 0.092 0.000 0.658 10 V HN 0.338 nan 8.190 nan 0.000 0.452 11 L N -0.250 121.172 121.223 0.332 0.000 2.046 11 L HA -0.184 4.161 4.340 0.007 0.000 0.208 11 L C 2.368 179.406 176.870 0.281 0.000 1.077 11 L CA 1.563 56.591 54.840 0.313 0.000 0.747 11 L CB -0.721 41.487 42.059 0.249 0.000 0.896 11 L HN 0.338 nan 8.230 nan 0.000 0.432 12 D N -0.949 119.590 120.400 0.232 0.000 2.144 12 D HA -0.224 4.420 4.640 0.007 0.000 0.199 12 D C 1.689 178.119 176.300 0.218 0.000 0.984 12 D CA 0.984 55.092 54.000 0.181 0.000 0.834 12 D CB -0.209 40.678 40.800 0.146 0.000 0.955 12 D HN 0.411 nan 8.370 nan 0.000 0.465 13 W N 0.619 121.999 121.300 0.133 0.000 2.355 13 W HA -0.280 4.383 4.660 0.006 0.000 0.309 13 W C 2.262 178.905 176.519 0.206 0.000 1.206 13 W CA 1.259 58.713 57.345 0.182 0.000 1.284 13 W CB -0.721 28.799 29.460 0.100 0.000 1.145 13 W HN -0.009 nan 8.180 nan 0.000 0.502 14 Y N 1.896 122.296 120.300 0.166 0.000 2.165 14 Y HA -0.303 4.250 4.550 0.006 0.000 0.286 14 Y C 2.213 177.999 175.900 -0.189 0.000 1.155 14 Y CA 2.557 60.614 58.100 -0.071 0.000 1.164 14 Y CB -0.771 37.781 38.460 0.153 0.000 0.978 14 Y HN -0.077 nan 8.280 nan 0.000 0.513 15 D N -0.157 120.199 120.400 -0.073 0.000 2.149 15 D HA -0.171 4.473 4.640 0.007 0.000 0.198 15 D C 1.920 178.018 176.300 -0.337 0.000 0.990 15 D CA 1.405 55.309 54.000 -0.159 0.000 0.839 15 D CB 0.009 40.787 40.800 -0.036 0.000 0.948 15 D HN 0.301 nan 8.370 nan 0.000 0.460 16 K N -0.744 119.400 120.400 -0.427 0.000 2.276 16 K HA 0.044 4.369 4.320 0.007 0.000 0.198 16 K C 1.210 177.272 176.600 -0.897 0.000 1.052 16 K CA 0.485 56.386 56.287 -0.643 0.000 0.984 16 K CB 0.180 32.245 32.500 -0.724 0.000 0.836 16 K HN 0.291 nan 8.250 nan 0.000 0.490 17 Y N -0.382 119.461 120.300 -0.761 0.000 2.471 17 Y HA 0.305 4.859 4.550 0.006 0.000 0.249 17 Y C 1.157 176.500 175.900 -0.927 0.000 1.116 17 Y CA -0.537 57.053 58.100 -0.851 0.000 1.240 17 Y CB 0.503 38.281 38.460 -1.136 0.000 1.251 17 Y HN -0.120 nan 8.280 nan 0.000 0.527 18 G N 1.004 109.254 108.800 -0.917 0.000 2.539 18 G HA2 0.328 4.292 3.960 0.007 0.000 0.258 18 G HA3 0.328 4.292 3.960 0.007 0.000 0.258 18 G C -0.251 174.362 174.900 -0.478 0.000 1.202 18 G CA -0.706 43.940 45.100 -0.756 0.000 0.851 18 G HN 0.130 nan 8.290 nan 0.000 0.556 19 R N 0.399 120.821 120.500 -0.131 0.000 2.267 19 R HA 0.214 4.558 4.340 0.007 0.000 0.319 19 R C 0.312 176.591 176.300 -0.035 0.000 1.067 19 R CA 0.062 56.120 56.100 -0.070 0.000 0.936 19 R CB 0.911 31.229 30.300 0.030 0.000 1.006 19 R HN 0.552 nan 8.270 nan 0.000 0.452 20 K N 0.220 120.553 120.400 -0.111 0.000 2.477 20 K HA 0.038 4.362 4.320 0.007 0.000 0.208 20 K C 0.751 177.290 176.600 -0.102 0.000 1.117 20 K CA 0.187 56.438 56.287 -0.061 0.000 1.039 20 K CB 1.322 33.759 32.500 -0.106 0.000 0.937 20 K HN 0.553 nan 8.250 nan 0.000 0.570 21 T N -1.405 113.059 114.554 -0.151 0.000 3.132 21 T HA 0.335 4.689 4.350 0.007 0.000 0.274 21 T C 0.393 174.928 174.700 -0.275 0.000 1.011 21 T CA -0.512 61.483 62.100 -0.174 0.000 0.899 21 T CB -0.207 68.577 68.868 -0.141 0.000 1.089 21 T HN -0.092 nan 8.240 nan 0.000 0.543 22 L N 1.604 122.579 121.223 -0.414 0.000 2.483 22 L HA 0.260 4.605 4.340 0.007 0.000 0.276 22 L C -1.185 175.177 176.870 -0.847 0.000 1.213 22 L CA -1.942 52.418 54.840 -0.800 0.000 0.843 22 L CB 0.289 41.596 42.059 -1.253 0.000 1.107 22 L HN -0.047 nan 8.230 nan 0.000 0.487 23 P HA -0.167 nan 4.420 nan 0.000 0.216 23 P C 0.914 178.044 177.300 -0.283 0.000 1.150 23 P CA 1.367 64.227 63.100 -0.400 0.000 0.837 23 P CB -0.068 31.555 31.700 -0.127 0.000 0.786 24 W N -0.369 120.713 121.300 -0.364 0.000 3.204 24 W HA 0.209 4.873 4.660 0.007 0.000 0.249 24 W C 1.137 177.602 176.519 -0.089 0.000 1.322 24 W CA -0.033 57.151 57.345 -0.268 0.000 1.593 24 W CB -1.570 27.571 29.460 -0.531 0.000 1.122 24 W HN 0.029 nan 8.180 nan 0.000 0.710 25 Q N 0.690 120.390 119.800 -0.166 0.000 2.247 25 Q HA 0.274 4.619 4.340 0.007 0.000 0.211 25 Q C 0.146 176.139 176.000 -0.011 0.000 0.861 25 Q CA 0.085 55.861 55.803 -0.046 0.000 0.949 25 Q CB 0.688 29.360 28.738 -0.110 0.000 1.115 25 Q HN 0.351 nan 8.270 nan 0.000 0.507 26 I N 1.678 122.241 120.570 -0.010 0.000 2.404 26 I HA 0.135 4.309 4.170 0.007 0.000 0.293 26 I C -0.715 175.442 176.117 0.068 0.000 0.992 26 I CA -0.659 60.652 61.300 0.017 0.000 1.149 26 I CB 1.654 39.648 38.000 -0.010 0.000 1.315 26 I HN 0.005 nan 8.210 nan 0.000 0.446 27 D N 4.320 124.761 120.400 0.068 0.000 2.697 27 D HA -0.164 4.480 4.640 0.007 0.000 0.238 27 D C -0.022 176.347 176.300 0.115 0.000 1.152 27 D CA 0.878 54.930 54.000 0.086 0.000 0.666 27 D CB -0.641 40.213 40.800 0.090 0.000 1.037 27 D HN 0.552 nan 8.370 nan 0.000 0.423 28 K N 0.407 120.873 120.400 0.110 0.000 2.436 28 K HA 0.260 4.584 4.320 0.007 0.000 0.275 28 K C 1.049 177.724 176.600 0.126 0.000 0.999 28 K CA 0.462 56.827 56.287 0.130 0.000 0.980 28 K CB 0.656 33.225 32.500 0.116 0.000 0.919 28 K HN 0.349 nan 8.250 nan 0.000 0.484 29 T N -0.759 113.878 114.554 0.139 0.000 2.896 29 T HA 0.284 4.638 4.350 0.007 0.000 0.297 29 T C -2.373 172.362 174.700 0.058 0.000 1.108 29 T CA -2.020 60.151 62.100 0.119 0.000 1.004 29 T CB 1.858 70.831 68.868 0.175 0.000 1.159 29 T HN 0.147 nan 8.240 nan 0.000 0.499 30 P HA -0.135 nan 4.420 nan 0.000 0.216 30 P C 1.103 178.142 177.300 -0.435 0.000 1.153 30 P CA 0.970 63.886 63.100 -0.306 0.000 0.858 30 P CB -0.178 31.294 31.700 -0.381 0.000 0.789 31 Y N 1.375 121.501 120.300 -0.292 0.000 2.128 31 Y HA -0.221 4.334 4.550 0.008 0.000 0.284 31 Y C 1.972 178.013 175.900 0.236 0.000 1.154 31 Y CA 1.698 59.829 58.100 0.051 0.000 1.149 31 Y CB -0.808 37.794 38.460 0.236 0.000 0.976 31 Y HN -0.158 nan 8.280 nan 0.000 0.505 32 K N -0.756 119.716 120.400 0.120 0.000 2.057 32 K HA -0.126 4.198 4.320 0.007 0.000 0.207 32 K C 2.034 178.739 176.600 0.175 0.000 1.049 32 K CA 1.626 58.019 56.287 0.177 0.000 0.931 32 K CB -0.376 32.340 32.500 0.361 0.000 0.714 32 K HN 0.206 nan 8.250 nan 0.000 0.440 33 V N 0.215 120.188 119.914 0.099 0.000 2.307 33 V HA -0.221 3.904 4.120 0.007 0.000 0.245 33 V C 1.935 178.029 176.094 -0.000 0.000 1.045 33 V CA 1.660 63.982 62.300 0.037 0.000 1.024 33 V CB -0.535 31.314 31.823 0.044 0.000 0.651 33 V HN 0.502 nan 8.190 nan 0.000 0.449 34 W N 0.877 122.068 121.300 -0.182 0.000 2.333 34 W HA -0.256 4.408 4.660 0.007 0.000 0.316 34 W C 2.153 178.621 176.519 -0.085 0.000 1.215 34 W CA 2.063 59.335 57.345 -0.121 0.000 1.278 34 W CB -0.650 28.753 29.460 -0.096 0.000 1.154 34 W HN 0.234 nan 8.180 nan 0.000 0.486 35 L N 1.727 122.748 121.223 -0.336 0.000 2.012 35 L HA -0.198 4.147 4.340 0.007 0.000 0.210 35 L C 2.869 179.508 176.870 -0.384 0.000 1.073 35 L CA 3.149 57.636 54.840 -0.588 0.000 0.748 35 L CB -1.473 40.335 42.059 -0.419 0.000 0.891 35 L HN 0.214 nan 8.230 nan 0.000 0.431 36 S N -1.513 114.016 115.700 -0.285 0.000 2.368 36 S HA -0.176 4.299 4.470 0.007 0.000 0.225 36 S C 1.843 176.065 174.600 -0.629 0.000 1.030 36 S CA 1.046 58.837 58.200 -0.682 0.000 0.999 36 S CB -0.705 61.659 63.200 -1.393 0.000 0.844 36 S HN 0.543 nan 8.310 nan 0.000 0.459 37 E N 1.184 121.128 120.200 -0.427 0.000 2.077 37 E HA -0.060 4.295 4.350 0.007 0.000 0.193 37 E C 2.383 178.831 176.600 -0.255 0.000 0.989 37 E CA 1.193 57.419 56.400 -0.290 0.000 0.800 37 E CB -0.698 28.917 29.700 -0.142 0.000 0.746 37 E HN 0.493 nan 8.360 nan 0.000 0.452 38 V N 1.427 121.161 119.914 -0.301 0.000 2.295 38 V HA -0.261 3.863 4.120 0.007 0.000 0.246 38 V C 2.485 178.488 176.094 -0.151 0.000 1.049 38 V CA 1.720 63.882 62.300 -0.230 0.000 1.024 38 V CB -0.488 31.121 31.823 -0.357 0.000 0.648 38 V HN 0.252 nan 8.190 nan 0.000 0.447 39 M N -0.802 118.662 119.600 -0.226 0.000 2.159 39 M HA -0.152 4.332 4.480 0.007 0.000 0.263 39 M C 1.995 178.122 176.300 -0.289 0.000 1.063 39 M CA 1.838 56.965 55.300 -0.288 0.000 1.110 39 M CB -0.359 31.990 32.600 -0.418 0.000 1.374 39 M HN 0.270 nan 8.290 nan 0.000 0.411 40 L N -0.653 120.385 121.223 -0.309 0.000 2.554 40 L HA -0.090 4.255 4.340 0.007 0.000 0.226 40 L C 2.273 179.036 176.870 -0.179 0.000 1.137 40 L CA 0.353 55.039 54.840 -0.256 0.000 0.863 40 L CB -0.379 41.498 42.059 -0.304 0.000 0.985 40 L HN 0.348 nan 8.230 nan 0.000 0.451 41 Q N 0.079 119.783 119.800 -0.160 0.000 2.124 41 Q HA -0.197 4.148 4.340 0.007 0.000 0.202 41 Q C 1.063 176.969 176.000 -0.157 0.000 0.977 41 Q CA 1.326 57.050 55.803 -0.133 0.000 0.850 41 Q CB 0.123 28.794 28.738 -0.113 0.000 0.901 41 Q HN 0.566 nan 8.270 nan 0.000 0.429 42 Q N -0.835 118.860 119.800 -0.176 0.000 2.084 42 Q HA 0.192 4.536 4.340 0.007 0.000 0.230 42 Q C -0.965 174.960 176.000 -0.124 0.000 0.806 42 Q CA -0.032 55.632 55.803 -0.232 0.000 1.083 42 Q CB 1.932 30.356 28.738 -0.522 0.000 1.208 42 Q HN 0.013 nan 8.270 nan 0.000 0.462 43 T N 0.979 115.462 114.554 -0.119 0.000 2.952 43 T HA 0.214 4.568 4.350 0.007 0.000 0.305 43 T C -0.731 173.916 174.700 -0.090 0.000 1.064 43 T CA -0.839 61.196 62.100 -0.107 0.000 1.008 43 T CB 1.893 70.646 68.868 -0.193 0.000 1.078 43 T HN 0.204 nan 8.240 nan 0.000 0.459 44 Q N 1.798 121.567 119.800 -0.051 0.000 2.394 44 Q HA 0.413 4.757 4.340 0.007 0.000 0.248 44 Q C 0.738 176.738 176.000 0.001 0.000 0.992 44 Q CA -0.656 55.135 55.803 -0.020 0.000 0.888 44 Q CB 0.558 29.295 28.738 -0.003 0.000 1.257 44 Q HN 0.334 nan 8.270 nan 0.000 0.462 45 V N 2.241 122.180 119.914 0.041 0.000 2.332 45 V HA -0.347 3.777 4.120 0.007 0.000 0.248 45 V C 2.318 178.482 176.094 0.116 0.000 1.055 45 V CA 2.534 64.905 62.300 0.118 0.000 1.038 45 V CB -1.335 30.583 31.823 0.158 0.000 0.651 45 V HN 0.982 nan 8.190 nan 0.000 0.450 46 A N -0.568 122.294 122.820 0.070 0.000 1.972 46 A HA -0.223 4.102 4.320 0.007 0.000 0.219 46 A C 2.373 180.002 177.584 0.075 0.000 1.169 46 A CA 2.476 54.550 52.037 0.062 0.000 0.635 46 A CB -0.825 18.197 19.000 0.038 0.000 0.810 46 A HN 0.525 nan 8.150 nan 0.000 0.446 47 T N -0.764 113.827 114.554 0.062 0.000 2.857 47 T HA -0.046 4.309 4.350 0.007 0.000 0.266 47 T C 1.831 176.611 174.700 0.134 0.000 1.048 47 T CA 1.316 63.465 62.100 0.081 0.000 1.139 47 T CB -0.220 68.658 68.868 0.016 0.000 0.874 47 T HN 0.147 nan 8.240 nan 0.000 0.455 48 V N 1.450 121.411 119.914 0.077 0.000 2.427 48 V HA -0.090 4.035 4.120 0.007 0.000 0.248 48 V C 2.340 178.589 176.094 0.258 0.000 1.051 48 V CA 1.181 63.528 62.300 0.078 0.000 1.048 48 V CB -0.580 31.211 31.823 -0.053 0.000 0.666 48 V HN 0.482 nan 8.190 nan 0.000 0.456 49 I N 0.231 120.970 120.570 0.282 0.000 2.118 49 I HA -0.204 3.970 4.170 0.007 0.000 0.241 49 I C -0.102 176.183 176.117 0.279 0.000 1.070 49 I CA 1.903 63.396 61.300 0.320 0.000 1.327 49 I CB -1.500 36.598 38.000 0.164 0.000 1.034 49 I HN 0.371 nan 8.210 nan 0.000 0.405 50 P HA -0.169 nan 4.420 nan 0.000 0.218 50 P C 1.308 178.645 177.300 0.062 0.000 1.149 50 P CA 1.532 64.675 63.100 0.071 0.000 0.817 50 P CB -0.095 31.582 31.700 -0.039 0.000 0.785 51 Y N -2.199 118.158 120.300 0.095 0.000 2.200 51 Y HA -0.133 4.422 4.550 0.007 0.000 0.290 51 Y C 2.326 178.351 175.900 0.208 0.000 1.137 51 Y CA 1.087 59.252 58.100 0.107 0.000 1.163 51 Y CB -1.175 37.236 38.460 -0.081 0.000 0.988 51 Y HN -0.111 nan 8.280 nan 0.000 0.518 52 F N 1.225 121.305 119.950 0.217 0.000 2.095 52 F HA -0.235 4.297 4.527 0.008 0.000 0.298 52 F C 2.211 178.154 175.800 0.238 0.000 1.104 52 F CA 1.719 59.835 58.000 0.193 0.000 1.232 52 F CB -0.154 39.001 39.000 0.259 0.000 0.987 52 F HN -0.034 nan 8.300 nan 0.000 0.475 53 E N 0.399 120.778 120.200 0.298 0.000 2.077 53 E HA -0.196 4.158 4.350 0.007 0.000 0.193 53 E C 2.389 179.024 176.600 0.058 0.000 0.989 53 E CA 1.183 57.671 56.400 0.146 0.000 0.800 53 E CB -0.427 29.372 29.700 0.166 0.000 0.746 53 E HN 0.510 nan 8.360 nan 0.000 0.452 54 R N -0.409 120.142 120.500 0.084 0.000 2.081 54 R HA -0.087 4.257 4.340 0.007 0.000 0.235 54 R C 2.356 178.670 176.300 0.023 0.000 1.131 54 R CA 1.018 57.133 56.100 0.025 0.000 0.960 54 R CB -0.304 29.995 30.300 -0.001 0.000 0.856 54 R HN 0.117 nan 8.270 nan 0.000 0.436 55 F N 0.386 120.337 119.950 0.002 0.000 2.146 55 F HA -0.159 4.373 4.527 0.008 0.000 0.298 55 F C 2.437 178.270 175.800 0.054 0.000 1.096 55 F CA 1.200 59.265 58.000 0.109 0.000 1.275 55 F CB -0.141 38.950 39.000 0.153 0.000 1.008 55 F HN -0.070 nan 8.300 nan 0.000 0.480 56 M N -0.543 119.071 119.600 0.023 0.000 2.229 56 M HA -0.105 4.380 4.480 0.007 0.000 0.264 56 M C 2.450 178.778 176.300 0.046 0.000 1.063 56 M CA 1.472 56.772 55.300 0.000 0.000 1.114 56 M CB -1.742 30.745 32.600 -0.187 0.000 1.387 56 M HN 0.175 nan 8.290 nan 0.000 0.420 57 A N -0.127 122.686 122.820 -0.013 0.000 1.897 57 A HA -0.153 4.172 4.320 0.007 0.000 0.215 57 A C 2.328 179.850 177.584 -0.103 0.000 1.181 57 A CA 1.720 53.735 52.037 -0.036 0.000 0.620 57 A CB -0.467 18.506 19.000 -0.045 0.000 0.821 57 A HN 0.387 nan 8.150 nan 0.000 0.443 58 R N -1.240 119.114 120.500 -0.242 0.000 2.119 58 R HA 0.062 4.406 4.340 0.007 0.000 0.222 58 R C -0.758 175.228 176.300 -0.523 0.000 1.088 58 R CA 0.920 56.708 56.100 -0.519 0.000 0.984 58 R CB -0.316 29.425 30.300 -0.933 0.000 0.884 58 R HN 0.338 nan 8.270 nan 0.000 0.447 59 F N 0.194 120.191 119.950 0.078 0.000 2.550 59 F HA 0.438 4.969 4.527 0.007 0.000 0.348 59 F C -1.929 174.012 175.800 0.234 0.000 1.219 59 F CA -2.878 55.221 58.000 0.164 0.000 1.203 59 F CB 1.860 41.017 39.000 0.262 0.000 1.436 59 F HN -0.052 nan 8.300 nan 0.000 0.541 60 P HA -0.064 nan 4.420 nan 0.000 0.222 60 P C 0.502 177.937 177.300 0.225 0.000 1.147 60 P CA 1.317 64.564 63.100 0.245 0.000 0.790 60 P CB 0.216 31.999 31.700 0.138 0.000 0.780 61 T N -6.262 108.334 114.554 0.069 0.000 2.901 61 T HA 0.303 4.657 4.350 0.007 0.000 0.293 61 T C 0.701 175.105 174.700 -0.493 0.000 1.084 61 T CA -0.751 61.200 62.100 -0.249 0.000 1.008 61 T CB 1.510 70.319 68.868 -0.099 0.000 1.170 61 T HN -0.261 nan 8.240 nan 0.000 0.509 62 V N 1.532 120.975 119.914 -0.785 0.000 2.594 62 V HA -0.098 4.026 4.120 0.007 0.000 0.253 62 V C 2.341 178.362 176.094 -0.123 0.000 1.069 62 V CA 2.798 64.850 62.300 -0.414 0.000 1.082 62 V CB -1.155 30.533 31.823 -0.225 0.000 0.680 62 V HN 1.126 nan 8.190 nan 0.000 0.469 63 T N -0.323 114.173 114.554 -0.098 0.000 2.821 63 T HA -0.139 4.215 4.350 0.007 0.000 0.267 63 T C 1.578 176.293 174.700 0.025 0.000 1.046 63 T CA 1.479 63.560 62.100 -0.033 0.000 1.139 63 T CB -0.367 68.485 68.868 -0.026 0.000 0.871 63 T HN 0.588 nan 8.240 nan 0.000 0.454 64 D N 1.211 121.651 120.400 0.066 0.000 2.123 64 D HA -0.081 4.563 4.640 0.007 0.000 0.196 64 D C 2.102 178.534 176.300 0.220 0.000 0.992 64 D CA 0.806 54.916 54.000 0.182 0.000 0.833 64 D CB -0.305 40.647 40.800 0.254 0.000 0.954 64 D HN 0.200 nan 8.370 nan 0.000 0.455 65 L N 1.279 122.562 121.223 0.099 0.000 2.017 65 L HA -0.075 4.269 4.340 0.007 0.000 0.208 65 L C 2.248 179.126 176.870 0.014 0.000 1.073 65 L CA 1.783 56.502 54.840 -0.202 0.000 0.745 65 L CB -0.871 41.164 42.059 -0.041 0.000 0.894 65 L HN -0.048 nan 8.230 nan 0.000 0.432 66 A N -0.520 122.317 122.820 0.029 0.000 1.933 66 A HA -0.207 4.118 4.320 0.007 0.000 0.218 66 A C 1.994 179.593 177.584 0.024 0.000 1.175 66 A CA 1.908 53.918 52.037 -0.044 0.000 0.628 66 A CB -0.732 18.221 19.000 -0.078 0.000 0.814 66 A HN 0.602 nan 8.150 nan 0.000 0.444 67 N N 0.021 118.766 118.700 0.074 0.000 2.463 67 N HA 0.173 4.917 4.740 0.007 0.000 0.181 67 N C 0.602 176.205 175.510 0.155 0.000 1.078 67 N CA 0.757 53.863 53.050 0.093 0.000 0.902 67 N CB -0.387 38.145 38.487 0.076 0.000 0.970 67 N HN 0.486 nan 8.380 nan 0.000 0.451 68 A N 1.692 124.642 122.820 0.218 0.000 2.386 68 A HA 0.390 4.715 4.320 0.007 0.000 0.248 68 A C -2.160 175.534 177.584 0.184 0.000 1.082 68 A CA -0.932 51.240 52.037 0.224 0.000 0.789 68 A CB -0.191 18.992 19.000 0.306 0.000 1.025 68 A HN -0.022 nan 8.150 nan 0.000 0.490 69 P HA 0.084 nan 4.420 nan 0.000 0.268 69 P C 0.908 178.166 177.300 -0.070 0.000 1.204 69 P CA -0.417 62.720 63.100 0.062 0.000 0.768 69 P CB 0.489 32.219 31.700 0.051 0.000 0.842 70 L N 3.183 124.334 121.223 -0.121 0.000 2.043 70 L HA -0.220 4.124 4.340 0.007 0.000 0.212 70 L C 1.402 178.215 176.870 -0.095 0.000 1.075 70 L CA 2.124 56.804 54.840 -0.266 0.000 0.752 70 L CB -1.065 40.960 42.059 -0.057 0.000 0.891 70 L HN 0.253 nan 8.230 nan 0.000 0.432 71 D N -0.532 119.861 120.400 -0.012 0.000 2.182 71 D HA -0.237 4.407 4.640 0.007 0.000 0.201 71 D C 2.073 178.424 176.300 0.085 0.000 0.986 71 D CA 1.407 55.430 54.000 0.037 0.000 0.847 71 D CB 0.045 40.862 40.800 0.029 0.000 0.942 71 D HN 0.642 nan 8.370 nan 0.000 0.467 72 E N 0.285 120.529 120.200 0.072 0.000 2.106 72 E HA -0.114 4.241 4.350 0.007 0.000 0.192 72 E C 1.971 178.696 176.600 0.208 0.000 0.984 72 E CA 0.603 57.085 56.400 0.136 0.000 0.806 72 E CB 0.205 29.982 29.700 0.128 0.000 0.750 72 E HN -0.007 nan 8.360 nan 0.000 0.458 73 V N 1.263 121.257 119.914 0.132 0.000 2.295 73 V HA -0.260 3.864 4.120 0.007 0.000 0.246 73 V C 2.422 178.710 176.094 0.324 0.000 1.049 73 V CA 1.546 63.959 62.300 0.187 0.000 1.024 73 V CB -0.451 31.338 31.823 -0.056 0.000 0.648 73 V HN 0.354 nan 8.190 nan 0.000 0.447 74 L N -0.587 120.776 121.223 0.233 0.000 2.093 74 L HA -0.180 4.164 4.340 0.007 0.000 0.208 74 L C 2.584 179.709 176.870 0.426 0.000 1.085 74 L CA 1.821 56.862 54.840 0.335 0.000 0.755 74 L CB -0.800 41.381 42.059 0.203 0.000 0.904 74 L HN 0.452 nan 8.230 nan 0.000 0.435 75 H N 0.505 119.721 119.070 0.243 0.000 2.321 75 H HA -0.148 4.413 4.556 0.008 0.000 0.300 75 H C 2.145 177.636 175.328 0.273 0.000 1.087 75 H CA 1.677 57.855 56.048 0.216 0.000 1.319 75 H CB -0.027 29.808 29.762 0.123 0.000 1.379 75 H HN 0.155 nan 8.280 nan 0.000 0.501 76 L N -0.810 120.565 121.223 0.252 0.000 2.201 76 L HA -0.159 4.186 4.340 0.007 0.000 0.212 76 L C 2.256 179.462 176.870 0.560 0.000 1.105 76 L CA 0.560 55.535 54.840 0.225 0.000 0.775 76 L CB -0.388 41.669 42.059 -0.002 0.000 0.913 76 L HN 0.538 nan 8.230 nan 0.000 0.440 77 W N 0.890 122.446 121.300 0.427 0.000 2.595 77 W HA -0.046 4.618 4.660 0.007 0.000 0.257 77 W C 0.410 177.015 176.519 0.144 0.000 1.267 77 W CA 0.463 57.981 57.345 0.288 0.000 1.300 77 W CB 0.023 29.576 29.460 0.156 0.000 1.120 77 W HN -0.036 nan 8.180 nan 0.000 0.618 78 T N 1.090 115.879 114.554 0.392 0.000 2.822 78 T HA 0.229 4.583 4.350 0.007 0.000 0.288 78 T C 1.058 175.871 174.700 0.189 0.000 0.991 78 T CA 1.589 63.885 62.100 0.327 0.000 1.176 78 T CB 0.206 69.201 68.868 0.212 0.000 0.951 78 T HN 0.411 nan 8.240 nan 0.000 0.526 79 G N 2.611 111.456 108.800 0.075 0.000 2.238 79 G HA2 -0.204 3.761 3.960 0.007 0.000 0.217 79 G HA3 -0.204 3.761 3.960 0.007 0.000 0.217 79 G C 0.809 175.521 174.900 -0.313 0.000 0.996 79 G CA -0.017 45.079 45.100 -0.007 0.000 0.632 79 G HN 0.645 nan 8.290 nan 0.000 0.503 80 L N 1.402 122.205 121.223 -0.700 0.000 2.446 80 L HA 0.439 4.783 4.340 0.007 0.000 0.219 80 L C 1.869 178.464 176.870 -0.459 0.000 1.116 80 L CA 0.807 55.116 54.840 -0.886 0.000 0.844 80 L CB -0.442 40.601 42.059 -1.693 0.000 0.970 80 L HN 1.049 nan 8.230 nan 0.000 0.457 81 G N -0.802 107.754 108.800 -0.407 0.000 2.894 81 G HA2 -0.349 3.615 3.960 0.007 0.000 0.247 81 G HA3 -0.349 3.615 3.960 0.007 0.000 0.247 81 G C -0.351 174.500 174.900 -0.080 0.000 1.442 81 G CA -0.201 44.738 45.100 -0.269 0.000 0.897 81 G HN 0.276 nan 8.290 nan 0.000 0.550 82 Y N -2.740 117.602 120.300 0.069 0.000 2.988 82 Y HA -0.204 4.350 4.550 0.008 0.000 0.193 82 Y C 1.352 177.315 175.900 0.106 0.000 1.388 82 Y CA 1.267 59.432 58.100 0.107 0.000 0.904 82 Y CB -2.214 36.284 38.460 0.063 0.000 1.297 82 Y HN 0.651 nan 8.280 nan 0.000 0.432 83 Y N -1.044 119.345 120.300 0.149 0.000 2.571 83 Y HA 0.008 4.562 4.550 0.008 0.000 0.294 83 Y C 2.186 178.015 175.900 -0.119 0.000 1.141 83 Y CA 0.723 58.807 58.100 -0.027 0.000 1.308 83 Y CB -0.209 38.254 38.460 0.004 0.000 1.002 83 Y HN 0.598 nan 8.280 nan 0.000 0.551 84 A N 0.621 123.507 122.820 0.110 0.000 1.986 84 A HA -0.252 4.072 4.320 0.007 0.000 0.220 84 A C 2.293 179.840 177.584 -0.062 0.000 1.171 84 A CA 1.660 53.715 52.037 0.030 0.000 0.640 84 A CB -0.473 18.566 19.000 0.065 0.000 0.811 84 A HN 0.434 nan 8.150 nan 0.000 0.451 85 R N -0.694 119.745 120.500 -0.103 0.000 2.096 85 R HA -0.092 4.252 4.340 0.007 0.000 0.235 85 R C 2.441 178.432 176.300 -0.514 0.000 1.127 85 R CA 1.255 57.228 56.100 -0.211 0.000 0.968 85 R CB -0.420 29.826 30.300 -0.091 0.000 0.861 85 R HN 0.529 nan 8.270 nan 0.000 0.440 86 A N 1.122 123.421 122.820 -0.869 0.000 1.929 86 A HA -0.098 4.226 4.320 0.007 0.000 0.216 86 A C 2.054 179.421 177.584 -0.361 0.000 1.176 86 A CA 0.821 52.257 52.037 -1.002 0.000 0.628 86 A CB -0.226 17.964 19.000 -1.350 0.000 0.816 86 A HN 0.187 nan 8.150 nan 0.000 0.444 87 R N -0.100 120.282 120.500 -0.197 0.000 2.081 87 R HA -0.128 4.216 4.340 0.007 0.000 0.235 87 R C 1.881 178.180 176.300 -0.001 0.000 1.131 87 R CA 1.760 57.834 56.100 -0.044 0.000 0.960 87 R CB -0.498 29.796 30.300 -0.011 0.000 0.856 87 R HN 0.675 nan 8.270 nan 0.000 0.436 88 N N 0.582 119.263 118.700 -0.032 0.000 2.244 88 N HA -0.132 4.613 4.740 0.007 0.000 0.183 88 N C 1.765 177.329 175.510 0.090 0.000 1.016 88 N CA 0.371 53.434 53.050 0.023 0.000 0.866 88 N CB -0.032 38.467 38.487 0.020 0.000 0.980 88 N HN 0.041 nan 8.380 nan 0.000 0.430 89 L N 0.838 122.081 121.223 0.034 0.000 2.012 89 L HA -0.241 4.103 4.340 0.007 0.000 0.210 89 L C 2.238 179.299 176.870 0.319 0.000 1.073 89 L CA 1.776 56.711 54.840 0.159 0.000 0.748 89 L CB -0.558 41.397 42.059 -0.173 0.000 0.891 89 L HN 0.334 nan 8.230 nan 0.000 0.431 90 H N -0.490 118.619 119.070 0.065 0.000 2.353 90 H HA -0.168 4.392 4.556 0.007 0.000 0.300 90 H C 2.133 177.498 175.328 0.060 0.000 1.090 90 H CA 1.792 57.877 56.048 0.063 0.000 1.327 90 H CB 0.287 30.055 29.762 0.010 0.000 1.383 90 H HN 0.361 nan 8.280 nan 0.000 0.508 91 K N 0.190 120.613 120.400 0.038 0.000 2.057 91 K HA -0.101 4.223 4.320 0.007 0.000 0.207 91 K C 2.379 178.949 176.600 -0.050 0.000 1.049 91 K CA 1.015 57.273 56.287 -0.049 0.000 0.931 91 K CB -0.039 32.455 32.500 -0.009 0.000 0.714 91 K HN 0.230 nan 8.250 nan 0.000 0.440 92 A N 1.460 124.303 122.820 0.038 0.000 1.902 92 A HA -0.098 4.226 4.320 0.007 0.000 0.217 92 A C 2.372 179.860 177.584 -0.160 0.000 1.181 92 A CA 1.755 53.771 52.037 -0.035 0.000 0.623 92 A CB -0.683 18.377 19.000 0.101 0.000 0.818 92 A HN 0.330 nan 8.150 nan 0.000 0.443 93 A N -0.620 122.189 122.820 -0.018 0.000 1.902 93 A HA -0.228 4.096 4.320 0.007 0.000 0.217 93 A C 2.118 179.615 177.584 -0.145 0.000 1.181 93 A CA 1.702 53.704 52.037 -0.059 0.000 0.623 93 A CB -0.576 18.512 19.000 0.147 0.000 0.818 93 A HN 0.657 nan 8.150 nan 0.000 0.443 94 Q N -1.118 118.575 119.800 -0.179 0.000 2.124 94 Q HA -0.238 4.107 4.340 0.007 0.000 0.202 94 Q C 2.320 178.219 176.000 -0.169 0.000 0.977 94 Q CA 1.620 57.309 55.803 -0.191 0.000 0.850 94 Q CB -0.164 28.431 28.738 -0.237 0.000 0.901 94 Q HN 0.866 nan 8.270 nan 0.000 0.429 95 Q N 0.317 120.014 119.800 -0.172 0.000 2.084 95 Q HA -0.151 4.194 4.340 0.007 0.000 0.202 95 Q C 2.034 177.914 176.000 -0.200 0.000 0.978 95 Q CA 1.309 57.004 55.803 -0.180 0.000 0.844 95 Q CB 0.167 28.809 28.738 -0.161 0.000 0.898 95 Q HN 0.214 nan 8.270 nan 0.000 0.426 96 V N 0.970 120.748 119.914 -0.226 0.000 2.343 96 V HA -0.265 3.859 4.120 0.007 0.000 0.247 96 V C 2.379 178.383 176.094 -0.149 0.000 1.051 96 V CA 1.767 63.943 62.300 -0.206 0.000 1.036 96 V CB -1.098 30.462 31.823 -0.437 0.000 0.654 96 V HN 0.528 nan 8.190 nan 0.000 0.451 97 A N -0.207 122.523 122.820 -0.149 0.000 1.902 97 A HA -0.216 4.108 4.320 0.007 0.000 0.217 97 A C 2.387 179.902 177.584 -0.115 0.000 1.181 97 A CA 2.602 54.572 52.037 -0.111 0.000 0.623 97 A CB -0.816 18.126 19.000 -0.097 0.000 0.818 97 A HN 0.529 nan 8.150 nan 0.000 0.443 98 T N -0.203 114.264 114.554 -0.145 0.000 2.852 98 T HA 0.109 4.463 4.350 0.007 0.000 0.256 98 T C 1.754 176.334 174.700 -0.199 0.000 1.038 98 T CA 1.209 63.220 62.100 -0.148 0.000 1.141 98 T CB -0.207 68.575 68.868 -0.143 0.000 0.869 98 T HN 0.318 nan 8.240 nan 0.000 0.439 99 L N -0.195 120.835 121.223 -0.322 0.000 2.307 99 L HA 0.129 4.473 4.340 0.007 0.000 0.211 99 L C 1.662 178.193 176.870 -0.565 0.000 1.099 99 L CA 0.887 55.422 54.840 -0.507 0.000 0.816 99 L CB -0.108 41.457 42.059 -0.823 0.000 0.952 99 L HN 0.330 nan 8.230 nan 0.000 0.455 100 H N -0.671 118.322 119.070 -0.129 0.000 2.662 100 H HA 0.281 4.841 4.556 0.008 0.000 0.268 100 H C 1.281 176.550 175.328 -0.098 0.000 1.152 100 H CA 0.507 56.481 56.048 -0.122 0.000 1.072 100 H CB 0.843 30.497 29.762 -0.178 0.000 1.660 100 H HN 0.279 nan 8.280 nan 0.000 0.584 101 G N 0.915 109.700 108.800 -0.024 0.000 2.168 101 G HA2 -0.295 3.669 3.960 0.007 0.000 0.257 101 G HA3 -0.295 3.669 3.960 0.007 0.000 0.257 101 G C 1.320 176.209 174.900 -0.019 0.000 0.997 101 G CA 0.722 45.810 45.100 -0.020 0.000 0.708 101 G HN 0.912 nan 8.290 nan 0.000 0.520 102 G N -1.089 107.691 108.800 -0.034 0.000 2.179 102 G HA2 -0.256 3.708 3.960 0.007 0.000 0.260 102 G HA3 -0.256 3.708 3.960 0.007 0.000 0.260 102 G C 0.208 175.094 174.900 -0.024 0.000 0.977 102 G CA 1.457 46.531 45.100 -0.043 0.000 0.641 102 G HN 1.397 nan 8.290 nan 0.000 0.533 103 K N -0.110 120.288 120.400 -0.003 0.000 2.274 103 K HA 0.620 4.945 4.320 0.007 0.000 0.262 103 K C -0.284 176.321 176.600 0.009 0.000 0.961 103 K CA -1.169 55.137 56.287 0.031 0.000 0.833 103 K CB 0.590 33.112 32.500 0.037 0.000 1.102 103 K HN -0.052 nan 8.250 nan 0.000 0.436 104 F N 6.075 125.984 119.950 -0.069 0.000 2.608 104 F HA 0.050 4.581 4.527 0.008 0.000 0.380 104 F C -1.474 174.216 175.800 -0.184 0.000 1.083 104 F CA -0.875 57.048 58.000 -0.128 0.000 1.266 104 F CB 0.475 39.434 39.000 -0.068 0.000 1.076 104 F HN 0.497 nan 8.300 nan 0.000 0.574 105 P HA 0.021 nan 4.420 nan 0.000 0.269 105 P C -0.755 176.498 177.300 -0.079 0.000 1.215 105 P CA 0.039 62.913 63.100 -0.377 0.000 0.780 105 P CB 0.709 31.914 31.700 -0.825 0.000 0.898 106 E N -0.648 119.517 120.200 -0.058 0.000 2.603 106 E HA 0.085 4.439 4.350 0.007 0.000 0.211 106 E C 0.082 176.709 176.600 0.046 0.000 0.995 106 E CA -0.007 56.409 56.400 0.028 0.000 0.990 106 E CB 0.588 30.311 29.700 0.039 0.000 1.036 106 E HN 0.547 nan 8.360 nan 0.000 0.475 107 T N -2.838 111.720 114.554 0.007 0.000 2.888 107 T HA 0.250 4.604 4.350 0.007 0.000 0.284 107 T C 0.586 175.301 174.700 0.024 0.000 1.017 107 T CA -0.795 61.342 62.100 0.060 0.000 1.022 107 T CB 1.374 70.271 68.868 0.048 0.000 1.013 107 T HN -0.037 nan 8.240 nan 0.000 0.465 108 F N 1.777 121.686 119.950 -0.069 0.000 2.095 108 F HA -0.095 4.437 4.527 0.008 0.000 0.298 108 F C 2.360 178.064 175.800 -0.160 0.000 1.104 108 F CA 1.756 59.616 58.000 -0.235 0.000 1.232 108 F CB -0.077 38.676 39.000 -0.411 0.000 0.987 108 F HN 0.667 nan 8.300 nan 0.000 0.475 109 E N 0.316 120.555 120.200 0.064 0.000 2.077 109 E HA -0.224 4.131 4.350 0.007 0.000 0.193 109 E C 2.092 178.633 176.600 -0.097 0.000 0.989 109 E CA 1.666 58.066 56.400 0.001 0.000 0.800 109 E CB -0.479 29.250 29.700 0.049 0.000 0.746 109 E HN 0.632 nan 8.360 nan 0.000 0.452 110 E N 0.363 120.503 120.200 -0.100 0.000 2.152 110 E HA -0.086 4.268 4.350 0.007 0.000 0.192 110 E C 2.213 178.691 176.600 -0.204 0.000 0.983 110 E CA 0.675 57.003 56.400 -0.119 0.000 0.818 110 E CB 0.157 29.763 29.700 -0.157 0.000 0.758 110 E HN 0.011 nan 8.360 nan 0.000 0.467 111 V N 1.206 120.963 119.914 -0.262 0.000 2.323 111 V HA -0.187 3.937 4.120 0.007 0.000 0.244 111 V C 2.275 178.199 176.094 -0.284 0.000 1.041 111 V CA 1.728 63.868 62.300 -0.266 0.000 1.025 111 V CB -0.539 31.147 31.823 -0.228 0.000 0.656 111 V HN 0.296 nan 8.190 nan 0.000 0.451 112 A N 0.016 122.584 122.820 -0.419 0.000 2.070 112 A HA -0.002 4.322 4.320 0.007 0.000 0.220 112 A C 2.254 179.733 177.584 -0.175 0.000 1.159 112 A CA 1.601 53.431 52.037 -0.344 0.000 0.656 112 A CB -0.536 18.191 19.000 -0.455 0.000 0.800 112 A HN 0.565 nan 8.150 nan 0.000 0.453 113 A N -0.626 122.108 122.820 -0.144 0.000 2.168 113 A HA 0.319 4.644 4.320 0.007 0.000 0.215 113 A C 0.907 178.442 177.584 -0.082 0.000 1.152 113 A CA 0.018 52.002 52.037 -0.088 0.000 0.716 113 A CB -0.433 18.528 19.000 -0.065 0.000 0.794 113 A HN 0.453 nan 8.150 nan 0.000 0.465 114 L N 1.247 122.407 121.223 -0.105 0.000 2.416 114 L HA 0.220 4.564 4.340 0.007 0.000 0.272 114 L C -2.172 174.683 176.870 -0.024 0.000 1.161 114 L CA -1.967 52.819 54.840 -0.090 0.000 0.845 114 L CB 0.361 42.333 42.059 -0.146 0.000 1.119 114 L HN 0.046 nan 8.230 nan 0.000 0.464 115 P HA 0.037 nan 4.420 nan 0.000 0.265 115 P C 0.787 178.132 177.300 0.075 0.000 1.193 115 P CA 0.517 63.632 63.100 0.024 0.000 0.765 115 P CB 0.796 32.508 31.700 0.020 0.000 0.823 116 G N 1.187 110.022 108.800 0.059 0.000 2.179 116 G HA2 -0.200 3.764 3.960 0.007 0.000 0.260 116 G HA3 -0.200 3.764 3.960 0.007 0.000 0.260 116 G C -0.130 174.826 174.900 0.094 0.000 0.977 116 G CA -0.013 45.130 45.100 0.073 0.000 0.641 116 G HN 0.548 nan 8.290 nan 0.000 0.533 117 V N 1.314 121.280 119.914 0.087 0.000 2.350 117 V HA 0.741 4.865 4.120 0.007 0.000 0.285 117 V C 1.020 177.121 176.094 0.011 0.000 1.014 117 V CA -0.037 62.310 62.300 0.078 0.000 0.831 117 V CB 1.008 32.886 31.823 0.092 0.000 1.000 117 V HN 0.665 nan 8.190 nan 0.000 0.433 118 G N 3.189 112.003 108.800 0.024 0.000 2.583 118 G HA2 0.352 4.317 3.960 0.007 0.000 0.280 118 G HA3 0.352 4.317 3.960 0.007 0.000 0.280 118 G C 0.707 175.619 174.900 0.020 0.000 1.376 118 G CA -0.447 44.666 45.100 0.023 0.000 1.043 118 G HN 0.617 nan 8.290 nan 0.000 0.538 119 R N -1.048 119.500 120.500 0.081 0.000 2.083 119 R HA -0.100 4.245 4.340 0.007 0.000 0.237 119 R C 2.609 179.070 176.300 0.268 0.000 1.137 119 R CA 2.118 58.301 56.100 0.139 0.000 0.951 119 R CB -0.529 29.778 30.300 0.011 0.000 0.851 119 R HN 0.456 nan 8.270 nan 0.000 0.434 120 S N -0.901 115.030 115.700 0.385 0.000 2.357 120 S HA -0.084 4.390 4.470 0.007 0.000 0.221 120 S C 1.721 176.456 174.600 0.225 0.000 1.031 120 S CA 1.706 60.165 58.200 0.432 0.000 0.982 120 S CB -0.197 63.201 63.200 0.331 0.000 0.853 120 S HN 0.502 nan 8.310 nan 0.000 0.458 121 T N 2.150 116.783 114.554 0.133 0.000 2.788 121 T HA 0.016 4.370 4.350 0.007 0.000 0.268 121 T C 2.037 176.771 174.700 0.057 0.000 1.044 121 T CA 1.230 63.382 62.100 0.087 0.000 1.139 121 T CB -0.654 68.261 68.868 0.077 0.000 0.867 121 T HN 0.497 nan 8.240 nan 0.000 0.454 122 A N 1.523 124.316 122.820 -0.046 0.000 1.883 122 A HA 0.044 4.369 4.320 0.007 0.000 0.217 122 A C 2.651 180.163 177.584 -0.120 0.000 1.186 122 A CA 1.969 53.859 52.037 -0.245 0.000 0.624 122 A CB -1.425 17.096 19.000 -0.798 0.000 0.822 122 A HN 0.514 nan 8.150 nan 0.000 0.444 123 G N -0.771 108.095 108.800 0.110 0.000 2.422 123 G HA2 0.023 3.987 3.960 0.007 0.000 0.218 123 G HA3 0.023 3.987 3.960 0.007 0.000 0.218 123 G C 1.717 176.766 174.900 0.248 0.000 1.146 123 G CA 1.461 46.725 45.100 0.274 0.000 0.769 123 G HN 0.817 nan 8.290 nan 0.000 0.547 124 A N 0.831 123.762 122.820 0.184 0.000 1.877 124 A HA 0.037 4.361 4.320 0.007 0.000 0.216 124 A C 2.395 180.051 177.584 0.121 0.000 1.186 124 A CA 1.312 53.438 52.037 0.148 0.000 0.620 124 A CB -0.367 18.694 19.000 0.102 0.000 0.822 124 A HN 0.368 nan 8.150 nan 0.000 0.443 125 I N -0.427 120.198 120.570 0.091 0.000 2.179 125 I HA -0.266 3.909 4.170 0.007 0.000 0.242 125 I C 2.378 178.542 176.117 0.078 0.000 1.088 125 I CA 1.258 62.593 61.300 0.058 0.000 1.357 125 I CB -0.287 37.735 38.000 0.038 0.000 1.051 125 I HN 0.284 nan 8.210 nan 0.000 0.409 126 L N 0.025 121.323 121.223 0.124 0.000 2.109 126 L HA -0.135 4.209 4.340 0.007 0.000 0.207 126 L C 2.811 179.816 176.870 0.225 0.000 1.086 126 L CA 1.384 56.337 54.840 0.187 0.000 0.760 126 L CB -0.596 41.630 42.059 0.277 0.000 0.910 126 L HN 0.354 nan 8.230 nan 0.000 0.437 127 S N 0.326 116.186 115.700 0.268 0.000 2.345 127 S HA -0.131 4.344 4.470 0.007 0.000 0.220 127 S C 1.945 176.642 174.600 0.162 0.000 1.031 127 S CA 0.858 59.197 58.200 0.231 0.000 0.996 127 S CB -0.732 62.631 63.200 0.271 0.000 0.882 127 S HN 0.325 nan 8.310 nan 0.000 0.445 128 L N 2.066 123.375 121.223 0.143 0.000 2.109 128 L HA 0.012 4.357 4.340 0.007 0.000 0.207 128 L C 3.017 179.950 176.870 0.105 0.000 1.086 128 L CA 1.322 56.232 54.840 0.117 0.000 0.760 128 L CB -0.604 41.522 42.059 0.112 0.000 0.910 128 L HN 0.603 nan 8.230 nan 0.000 0.437 129 S N -1.149 114.606 115.700 0.092 0.000 2.486 129 S HA 0.125 4.600 4.470 0.007 0.000 0.220 129 S C 1.470 176.115 174.600 0.075 0.000 1.011 129 S CA 0.088 58.333 58.200 0.076 0.000 0.921 129 S CB 0.149 63.375 63.200 0.043 0.000 0.785 129 S HN 0.378 nan 8.310 nan 0.000 0.517 130 L N 0.075 121.347 121.223 0.082 0.000 3.217 130 L HA 0.461 4.806 4.340 0.007 0.000 0.288 130 L C 1.379 178.288 176.870 0.064 0.000 1.202 130 L CA 0.181 55.063 54.840 0.071 0.000 1.027 130 L CB 0.531 42.632 42.059 0.069 0.000 1.427 130 L HN 0.465 nan 8.230 nan 0.000 0.600 131 G N 0.796 109.647 108.800 0.085 0.000 2.143 131 G HA2 -0.231 3.733 3.960 0.007 0.000 0.248 131 G HA3 -0.231 3.733 3.960 0.007 0.000 0.248 131 G C 0.232 175.147 174.900 0.025 0.000 0.991 131 G CA 0.019 45.170 45.100 0.086 0.000 0.689 131 G HN 0.133 nan 8.290 nan 0.000 0.522 132 K N 0.311 120.717 120.400 0.011 0.000 2.258 132 K HA 0.245 4.569 4.320 0.007 0.000 0.264 132 K C 0.323 176.837 176.600 -0.143 0.000 1.007 132 K CA -0.230 55.961 56.287 -0.161 0.000 0.941 132 K CB 0.207 32.764 32.500 0.095 0.000 0.966 132 K HN 0.594 nan 8.250 nan 0.000 0.480 133 H N 1.568 120.433 119.070 -0.342 0.000 2.745 133 H HA 0.211 4.772 4.556 0.009 0.000 0.235 133 H C -0.830 174.178 175.328 -0.533 0.000 1.815 133 H CA -0.407 55.437 56.048 -0.340 0.000 1.321 133 H CB -0.465 29.118 29.762 -0.298 0.000 1.716 133 H HN 0.184 nan 8.280 nan 0.000 0.546 134 F N 2.468 122.515 119.950 0.161 0.000 2.532 134 F HA 0.358 4.889 4.527 0.007 0.000 0.321 134 F C -2.165 173.744 175.800 0.181 0.000 1.089 134 F CA -2.834 55.245 58.000 0.133 0.000 0.926 134 F CB 1.831 40.933 39.000 0.170 0.000 1.168 134 F HN 0.227 nan 8.300 nan 0.000 0.459 135 P HA 0.575 nan 4.420 nan 0.000 0.281 135 P C -0.982 176.592 177.300 0.458 0.000 1.281 135 P CA -0.375 62.949 63.100 0.374 0.000 0.811 135 P CB 2.064 33.962 31.700 0.331 0.000 1.154 136 I N -2.859 117.903 120.570 0.321 0.000 2.957 136 I HA 0.714 4.889 4.170 0.007 0.000 0.310 136 I C -0.962 175.099 176.117 -0.093 0.000 1.063 136 I CA -1.417 60.018 61.300 0.225 0.000 1.033 136 I CB 2.205 40.301 38.000 0.160 0.000 1.230 136 I HN 0.109 nan 8.210 nan 0.000 0.447 137 L N 3.629 124.693 121.223 -0.266 0.000 2.392 137 L HA 0.370 4.714 4.340 0.007 0.000 0.262 137 L C -1.049 175.649 176.870 -0.286 0.000 1.498 137 L CA -0.025 54.495 54.840 -0.534 0.000 0.820 137 L CB 0.214 41.427 42.059 -1.409 0.000 0.990 137 L HN 0.898 nan 8.230 nan 0.000 0.520 138 D N -0.052 120.264 120.400 -0.140 0.000 2.511 138 D HA 0.397 5.041 4.640 0.007 0.000 0.276 138 D C 1.272 177.516 176.300 -0.093 0.000 1.220 138 D CA 0.046 53.993 54.000 -0.088 0.000 1.077 138 D CB 0.372 41.142 40.800 -0.049 0.000 1.126 138 D HN 0.153 nan 8.370 nan 0.000 0.583 139 G N -0.861 107.900 108.800 -0.064 0.000 2.422 139 G HA2 -0.246 3.718 3.960 0.007 0.000 0.218 139 G HA3 -0.246 3.718 3.960 0.007 0.000 0.218 139 G C 1.281 176.155 174.900 -0.042 0.000 1.140 139 G CA 0.336 45.406 45.100 -0.049 0.000 0.775 139 G HN 0.411 nan 8.290 nan 0.000 0.545 140 N N 0.474 119.148 118.700 -0.044 0.000 2.106 140 N HA -0.093 4.652 4.740 0.007 0.000 0.188 140 N C 2.388 177.870 175.510 -0.047 0.000 1.029 140 N CA 1.159 54.184 53.050 -0.040 0.000 0.848 140 N CB -0.538 37.926 38.487 -0.038 0.000 1.007 140 N HN 0.179 nan 8.380 nan 0.000 0.423 141 V N 1.664 121.542 119.914 -0.059 0.000 2.343 141 V HA -0.219 3.906 4.120 0.007 0.000 0.247 141 V C 2.570 178.628 176.094 -0.060 0.000 1.051 141 V CA 1.635 63.898 62.300 -0.061 0.000 1.036 141 V CB -0.659 31.118 31.823 -0.077 0.000 0.654 141 V HN 0.386 nan 8.190 nan 0.000 0.451 142 Q N 0.295 120.039 119.800 -0.092 0.000 2.135 142 Q HA -0.274 4.071 4.340 0.007 0.000 0.204 142 Q C 2.404 178.392 176.000 -0.019 0.000 0.981 142 Q CA 2.025 57.775 55.803 -0.089 0.000 0.856 142 Q CB -0.157 28.510 28.738 -0.120 0.000 0.902 142 Q HN 0.592 nan 8.270 nan 0.000 0.425 143 R N -0.473 120.026 120.500 -0.002 0.000 2.075 143 R HA -0.104 4.241 4.340 0.007 0.000 0.232 143 R C 2.129 178.455 176.300 0.043 0.000 1.126 143 R CA 1.384 57.506 56.100 0.037 0.000 0.963 143 R CB -0.096 30.222 30.300 0.030 0.000 0.858 143 R HN 0.198 nan 8.270 nan 0.000 0.435 144 V N 1.346 121.272 119.914 0.020 0.000 2.295 144 V HA -0.265 3.860 4.120 0.007 0.000 0.246 144 V C 2.354 178.508 176.094 0.100 0.000 1.049 144 V CA 1.796 64.116 62.300 0.034 0.000 1.024 144 V CB -0.418 31.415 31.823 0.017 0.000 0.648 144 V HN 0.339 nan 8.190 nan 0.000 0.447 145 L N 0.051 121.341 121.223 0.112 0.000 2.056 145 L HA -0.127 4.217 4.340 0.007 0.000 0.207 145 L C 2.718 179.665 176.870 0.129 0.000 1.078 145 L CA 1.541 56.477 54.840 0.160 0.000 0.749 145 L CB -0.810 41.285 42.059 0.060 0.000 0.901 145 L HN 0.357 nan 8.230 nan 0.000 0.433 146 A N 0.058 122.920 122.820 0.069 0.000 1.972 146 A HA -0.182 4.142 4.320 0.007 0.000 0.219 146 A C 2.385 179.950 177.584 -0.031 0.000 1.169 146 A CA 1.394 53.464 52.037 0.056 0.000 0.635 146 A CB -0.377 18.691 19.000 0.114 0.000 0.810 146 A HN 0.323 nan 8.150 nan 0.000 0.446 147 R N -1.524 118.986 120.500 0.017 0.000 2.055 147 R HA -0.080 4.265 4.340 0.007 0.000 0.226 147 R C 2.368 178.575 176.300 -0.154 0.000 1.135 147 R CA 1.288 57.367 56.100 -0.036 0.000 0.959 147 R CB -0.897 29.466 30.300 0.105 0.000 0.854 147 R HN 0.602 nan 8.270 nan 0.000 0.431 148 C N 0.056 119.298 119.300 -0.097 0.000 2.413 148 C HA -0.133 4.332 4.460 0.007 0.000 0.276 148 C C 1.839 176.590 174.990 -0.398 0.000 1.248 148 C CA 0.773 59.657 59.018 -0.223 0.000 1.742 148 C CB -0.639 27.018 27.740 -0.137 0.000 2.017 148 C HN 0.470 nan 8.230 nan 0.000 0.481 149 Y N 0.357 120.602 120.300 -0.093 0.000 2.485 149 Y HA 0.463 5.019 4.550 0.010 0.000 0.260 149 Y C 1.353 177.121 175.900 -0.220 0.000 1.173 149 Y CA 0.631 58.662 58.100 -0.115 0.000 1.252 149 Y CB -0.534 37.876 38.460 -0.083 0.000 1.123 149 Y HN 0.339 nan 8.280 nan 0.000 0.524 150 A N 0.076 122.669 122.820 -0.378 0.000 2.578 150 A HA -0.169 4.156 4.320 0.007 0.000 0.298 150 A C -0.381 177.025 177.584 -0.297 0.000 1.472 150 A CA 0.510 52.057 52.037 -0.817 0.000 0.734 150 A CB -2.236 16.476 19.000 -0.480 0.000 1.091 150 A HN 0.081 nan 8.150 nan 0.000 0.426 151 V N 2.795 122.637 119.914 -0.120 0.000 2.304 151 V HA 0.413 4.537 4.120 0.007 0.000 0.262 151 V C 1.163 177.444 176.094 0.313 0.000 1.061 151 V CA 0.235 62.597 62.300 0.103 0.000 0.872 151 V CB 0.524 32.387 31.823 0.066 0.000 1.077 151 V HN 1.119 nan 8.190 nan 0.000 0.480 152 S N 3.608 119.527 115.700 0.365 0.000 2.641 152 S HA 0.831 5.305 4.470 0.007 0.000 0.261 152 S C 0.460 175.162 174.600 0.170 0.000 1.257 152 S CA 0.092 58.457 58.200 0.275 0.000 0.983 152 S CB 1.345 64.656 63.200 0.186 0.000 0.990 152 S HN 2.023 nan 8.310 nan 0.000 0.572 153 G N -1.078 107.809 108.800 0.144 0.000 2.712 153 G HA2 -0.075 3.889 3.960 0.007 0.000 0.686 153 G HA3 -0.075 3.889 3.960 0.007 0.000 0.686 153 G C -0.956 174.070 174.900 0.211 0.000 1.181 153 G CA -0.488 44.703 45.100 0.153 0.000 0.762 153 G HN 1.182 nan 8.290 nan 0.000 0.641 154 W N 4.660 125.977 121.300 0.028 0.000 2.356 154 W HA 0.592 5.256 4.660 0.007 0.000 0.311 154 W C -1.592 174.944 176.519 0.029 0.000 1.328 154 W CA -2.107 55.253 57.345 0.025 0.000 1.251 154 W CB 1.039 30.510 29.460 0.018 0.000 1.280 154 W HN 0.401 nan 8.180 nan 0.000 0.524 155 P HA -0.050 nan 4.420 nan 0.000 0.231 155 P C 1.412 178.288 177.300 -0.707 0.000 1.158 155 P CA 1.466 64.343 63.100 -0.372 0.000 0.763 155 P CB 0.128 31.688 31.700 -0.234 0.000 0.805 156 G N -0.643 107.168 108.800 -1.649 0.000 2.848 156 G HA2 -0.074 3.890 3.960 0.007 0.000 0.208 156 G HA3 -0.074 3.890 3.960 0.007 0.000 0.208 156 G C 0.331 174.705 174.900 -0.876 0.000 1.152 156 G CA -0.037 44.013 45.100 -1.749 0.000 0.789 156 G HN 0.276 nan 8.290 nan 0.000 0.531 157 K N 1.158 121.302 120.400 -0.426 0.000 2.227 157 K HA 0.204 4.528 4.320 0.007 0.000 0.280 157 K C 1.261 177.811 176.600 -0.084 0.000 1.041 157 K CA -0.683 55.549 56.287 -0.091 0.000 0.905 157 K CB 1.600 34.134 32.500 0.057 0.000 1.068 157 K HN -0.007 nan 8.250 nan 0.000 0.470 158 K N 4.495 124.872 120.400 -0.037 0.000 2.057 158 K HA -0.249 4.075 4.320 0.007 0.000 0.207 158 K C 1.189 177.792 176.600 0.006 0.000 1.049 158 K CA 1.853 58.130 56.287 -0.017 0.000 0.931 158 K CB -0.098 32.402 32.500 -0.000 0.000 0.714 158 K HN 0.797 nan 8.250 nan 0.000 0.440 159 E N 1.477 121.684 120.200 0.012 0.000 2.110 159 E HA -0.127 4.227 4.350 0.007 0.000 0.193 159 E C 2.096 178.708 176.600 0.020 0.000 0.988 159 E CA 1.359 57.772 56.400 0.020 0.000 0.804 159 E CB -0.546 29.169 29.700 0.024 0.000 0.745 159 E HN 0.101 nan 8.360 nan 0.000 0.458 160 V N 1.799 121.719 119.914 0.009 0.000 2.307 160 V HA -0.247 3.877 4.120 0.007 0.000 0.245 160 V C 2.528 178.614 176.094 -0.013 0.000 1.045 160 V CA 2.126 64.428 62.300 0.003 0.000 1.024 160 V CB -0.707 31.117 31.823 0.001 0.000 0.651 160 V HN 0.324 nan 8.190 nan 0.000 0.449 161 E N 0.572 120.755 120.200 -0.028 0.000 2.070 161 E HA -0.302 4.053 4.350 0.007 0.000 0.197 161 E C 2.061 178.739 176.600 0.130 0.000 1.004 161 E CA 1.849 58.256 56.400 0.012 0.000 0.805 161 E CB -0.096 29.627 29.700 0.039 0.000 0.744 161 E HN 0.581 nan 8.360 nan 0.000 0.451 162 N N 0.623 119.397 118.700 0.123 0.000 2.188 162 N HA -0.167 4.578 4.740 0.007 0.000 0.184 162 N C 1.632 177.210 175.510 0.114 0.000 1.018 162 N CA 1.124 54.265 53.050 0.151 0.000 0.858 162 N CB -0.291 38.240 38.487 0.075 0.000 0.989 162 N HN 0.214 nan 8.380 nan 0.000 0.426 163 K N 0.986 121.417 120.400 0.051 0.000 2.057 163 K HA -0.034 4.291 4.320 0.007 0.000 0.207 163 K C 1.966 178.561 176.600 -0.007 0.000 1.049 163 K CA 0.810 57.106 56.287 0.014 0.000 0.931 163 K CB -0.110 32.391 32.500 0.002 0.000 0.714 163 K HN 0.070 nan 8.250 nan 0.000 0.440 164 L N -0.613 120.594 121.223 -0.026 0.000 2.056 164 L HA -0.156 4.188 4.340 0.007 0.000 0.207 164 L C 2.267 179.072 176.870 -0.108 0.000 1.078 164 L CA 1.348 56.126 54.840 -0.104 0.000 0.749 164 L CB -0.432 41.526 42.059 -0.169 0.000 0.901 164 L HN 0.347 nan 8.230 nan 0.000 0.433 165 W N -0.155 121.121 121.300 -0.040 0.000 2.363 165 W HA -0.191 4.473 4.660 0.008 0.000 0.296 165 W C 2.847 179.334 176.519 -0.054 0.000 1.212 165 W CA 1.216 58.541 57.345 -0.034 0.000 1.260 165 W CB -0.220 29.224 29.460 -0.027 0.000 1.131 165 W HN 0.013 nan 8.180 nan 0.000 0.530 166 S N 0.234 116.031 115.700 0.162 0.000 2.368 166 S HA -0.181 4.294 4.470 0.007 0.000 0.224 166 S C 1.688 176.263 174.600 -0.043 0.000 1.029 166 S CA 1.168 59.397 58.200 0.047 0.000 0.988 166 S CB -0.732 62.471 63.200 0.006 0.000 0.838 166 S HN 0.112 nan 8.310 nan 0.000 0.462 167 L N 1.806 122.966 121.223 -0.105 0.000 2.012 167 L HA -0.041 4.303 4.340 0.007 0.000 0.210 167 L C 2.450 179.204 176.870 -0.193 0.000 1.073 167 L CA 1.785 56.484 54.840 -0.235 0.000 0.748 167 L CB -1.281 40.615 42.059 -0.273 0.000 0.891 167 L HN 0.271 nan 8.230 nan 0.000 0.431 168 S N -0.964 114.680 115.700 -0.092 0.000 2.356 168 S HA -0.267 4.208 4.470 0.007 0.000 0.223 168 S C 2.059 176.670 174.600 0.019 0.000 1.032 168 S CA 1.568 59.751 58.200 -0.027 0.000 1.005 168 S CB -0.354 62.839 63.200 -0.011 0.000 0.867 168 S HN 0.622 nan 8.310 nan 0.000 0.449 169 E N 0.160 120.398 120.200 0.063 0.000 2.085 169 E HA -0.236 4.119 4.350 0.007 0.000 0.194 169 E C 2.203 178.764 176.600 -0.066 0.000 0.994 169 E CA 1.427 57.846 56.400 0.032 0.000 0.801 169 E CB -0.177 29.552 29.700 0.048 0.000 0.743 169 E HN 0.645 nan 8.360 nan 0.000 0.453 170 Q N -0.257 119.477 119.800 -0.110 0.000 2.124 170 Q HA -0.140 4.204 4.340 0.007 0.000 0.202 170 Q C 2.351 178.234 176.000 -0.196 0.000 0.977 170 Q CA 1.865 57.575 55.803 -0.155 0.000 0.850 170 Q CB 0.081 28.702 28.738 -0.195 0.000 0.901 170 Q HN 0.405 nan 8.270 nan 0.000 0.429 171 V N -3.057 116.707 119.914 -0.249 0.000 3.406 171 V HA 0.087 4.212 4.120 0.007 0.000 0.263 171 V C 0.780 176.609 176.094 -0.443 0.000 1.172 171 V CA 0.165 62.284 62.300 -0.302 0.000 1.140 171 V CB 0.086 31.595 31.823 -0.524 0.000 0.784 171 V HN -0.016 nan 8.190 nan 0.000 0.467 172 T N 5.429 119.763 114.554 -0.368 0.000 2.737 172 T HA 0.403 4.758 4.350 0.007 0.000 0.296 172 T C -2.004 172.434 174.700 -0.436 0.000 0.922 172 T CA -0.354 61.417 62.100 -0.547 0.000 1.079 172 T CB 1.133 69.955 68.868 -0.076 0.000 0.892 172 T HN 0.526 nan 8.240 nan 0.000 0.514 173 P HA 0.443 nan 4.420 nan 0.000 0.280 173 P C 0.324 177.483 177.300 -0.234 0.000 1.272 173 P CA -0.613 62.302 63.100 -0.307 0.000 0.819 173 P CB 1.157 32.695 31.700 -0.270 0.000 1.122 174 A N 1.075 123.718 122.820 -0.294 0.000 1.871 174 A HA 0.083 4.407 4.320 0.007 0.000 0.211 174 A C 0.946 178.397 177.584 -0.222 0.000 1.207 174 A CA 0.776 52.524 52.037 -0.482 0.000 0.620 174 A CB -1.005 17.437 19.000 -0.929 0.000 0.860 174 A HN 0.389 nan 8.150 nan 0.000 0.450 175 V N 0.963 120.782 119.914 -0.159 0.000 2.493 175 V HA 0.393 4.518 4.120 0.007 0.000 0.292 175 V C 1.497 177.589 176.094 -0.004 0.000 1.016 175 V CA 1.178 63.450 62.300 -0.046 0.000 1.097 175 V CB -0.294 31.506 31.823 -0.039 0.000 0.947 175 V HN 1.254 nan 8.190 nan 0.000 0.479 176 G N 3.739 112.567 108.800 0.046 0.000 2.147 176 G HA2 -0.237 3.727 3.960 0.007 0.000 0.244 176 G HA3 -0.237 3.727 3.960 0.007 0.000 0.244 176 G C 0.708 175.672 174.900 0.107 0.000 1.005 176 G CA 0.422 45.570 45.100 0.080 0.000 0.713 176 G HN 0.898 nan 8.290 nan 0.000 0.515 177 V N -0.118 119.858 119.914 0.103 0.000 2.392 177 V HA -0.174 3.950 4.120 0.007 0.000 0.249 177 V C 2.579 178.773 176.094 0.167 0.000 1.059 177 V CA 3.317 65.707 62.300 0.149 0.000 1.051 177 V CB -0.127 31.795 31.823 0.165 0.000 0.658 177 V HN 0.644 nan 8.190 nan 0.000 0.455 178 E N -0.150 120.122 120.200 0.121 0.000 2.072 178 E HA -0.170 4.184 4.350 0.007 0.000 0.191 178 E C 2.384 178.981 176.600 -0.004 0.000 0.985 178 E CA 1.362 57.814 56.400 0.086 0.000 0.801 178 E CB -0.296 29.456 29.700 0.086 0.000 0.750 178 E HN 0.556 nan 8.360 nan 0.000 0.452 179 R N -0.417 120.061 120.500 -0.037 0.000 2.075 179 R HA -0.078 4.267 4.340 0.007 0.000 0.232 179 R C 2.207 178.284 176.300 -0.372 0.000 1.126 179 R CA 1.276 57.189 56.100 -0.311 0.000 0.963 179 R CB -0.403 29.860 30.300 -0.062 0.000 0.858 179 R HN 0.187 nan 8.270 nan 0.000 0.435 180 F N 2.174 122.031 119.950 -0.154 0.000 2.102 180 F HA -0.169 4.361 4.527 0.004 0.000 0.298 180 F C 1.820 177.599 175.800 -0.035 0.000 1.105 180 F CA 1.506 59.476 58.000 -0.051 0.000 1.239 180 F CB -0.130 38.892 39.000 0.037 0.000 0.991 180 F HN -0.064 nan 8.300 nan 0.000 0.474 181 N N 0.264 119.016 118.700 0.086 0.000 2.142 181 N HA -0.180 4.564 4.740 0.007 0.000 0.186 181 N C 1.785 177.251 175.510 -0.073 0.000 1.023 181 N CA 1.245 54.316 53.050 0.034 0.000 0.852 181 N CB -0.648 37.932 38.487 0.156 0.000 0.998 181 N HN 0.352 nan 8.380 nan 0.000 0.424 182 Q N 0.936 120.672 119.800 -0.107 0.000 2.084 182 Q HA 0.082 4.426 4.340 0.007 0.000 0.202 182 Q C 1.803 177.766 176.000 -0.061 0.000 0.978 182 Q CA 1.694 57.454 55.803 -0.072 0.000 0.844 182 Q CB -0.502 28.194 28.738 -0.071 0.000 0.898 182 Q HN 0.332 nan 8.270 nan 0.000 0.426 183 A N 0.022 122.706 122.820 -0.228 0.000 1.933 183 A HA -0.181 4.144 4.320 0.007 0.000 0.218 183 A C 2.003 179.553 177.584 -0.056 0.000 1.175 183 A CA 1.784 53.862 52.037 0.068 0.000 0.628 183 A CB -0.528 18.498 19.000 0.042 0.000 0.814 183 A HN 0.429 nan 8.150 nan 0.000 0.444 184 M N -1.033 118.406 119.600 -0.269 0.000 2.117 184 M HA -0.082 4.403 4.480 0.007 0.000 0.262 184 M C 2.305 178.537 176.300 -0.114 0.000 1.065 184 M CA 1.430 56.582 55.300 -0.247 0.000 1.114 184 M CB -1.134 31.286 32.600 -0.301 0.000 1.361 184 M HN 0.470 nan 8.290 nan 0.000 0.408 185 M N -0.119 119.447 119.600 -0.057 0.000 2.086 185 M HA -0.220 4.264 4.480 0.007 0.000 0.261 185 M C 1.560 177.876 176.300 0.026 0.000 1.067 185 M CA 1.463 56.758 55.300 -0.008 0.000 1.116 185 M CB -0.707 31.907 32.600 0.023 0.000 1.348 185 M HN 0.157 nan 8.290 nan 0.000 0.407 186 D N 0.758 121.214 120.400 0.095 0.000 2.123 186 D HA -0.123 4.522 4.640 0.007 0.000 0.196 186 D C 2.077 178.411 176.300 0.057 0.000 0.992 186 D CA 1.227 55.325 54.000 0.165 0.000 0.833 186 D CB -0.409 40.630 40.800 0.399 0.000 0.954 186 D HN 0.325 nan 8.370 nan 0.000 0.455 187 L N 0.422 121.587 121.223 -0.095 0.000 2.017 187 L HA -0.097 4.247 4.340 0.007 0.000 0.208 187 L C 2.578 179.352 176.870 -0.161 0.000 1.073 187 L CA 1.557 56.234 54.840 -0.272 0.000 0.745 187 L CB -0.772 41.035 42.059 -0.419 0.000 0.894 187 L HN 0.111 nan 8.230 nan 0.000 0.432 188 G N -0.853 107.882 108.800 -0.108 0.000 2.422 188 G HA2 -0.170 3.795 3.960 0.007 0.000 0.218 188 G HA3 -0.170 3.795 3.960 0.007 0.000 0.218 188 G C 1.713 176.580 174.900 -0.056 0.000 1.140 188 G CA 0.745 45.798 45.100 -0.078 0.000 0.775 188 G HN 0.472 nan 8.290 nan 0.000 0.545 189 A N 0.114 122.916 122.820 -0.031 0.000 1.929 189 A HA 0.284 4.609 4.320 0.007 0.000 0.216 189 A C 2.293 179.867 177.584 -0.017 0.000 1.176 189 A CA 1.457 53.486 52.037 -0.013 0.000 0.628 189 A CB -0.105 18.904 19.000 0.017 0.000 0.816 189 A HN 0.379 nan 8.150 nan 0.000 0.444 190 M N -2.210 117.381 119.600 -0.015 0.000 2.338 190 M HA 0.361 4.845 4.480 0.007 0.000 0.276 190 M C 1.306 177.577 176.300 -0.048 0.000 1.057 190 M CA 0.421 55.715 55.300 -0.009 0.000 1.079 190 M CB 0.578 33.208 32.600 0.050 0.000 1.547 190 M HN 0.309 nan 8.290 nan 0.000 0.549 191 I N -1.416 119.097 120.570 -0.096 0.000 3.650 191 I HA 0.030 4.204 4.170 0.007 0.000 0.261 191 I C 0.859 176.872 176.117 -0.173 0.000 1.154 191 I CA 0.164 61.376 61.300 -0.146 0.000 1.418 191 I CB 0.798 38.672 38.000 -0.211 0.000 1.539 191 I HN 0.104 nan 8.210 nan 0.000 0.449 192 C N 4.034 123.230 119.300 -0.174 0.000 2.861 192 C HA 0.296 4.761 4.460 0.007 0.000 0.542 192 C C 1.295 176.205 174.990 -0.133 0.000 1.074 192 C CA -0.548 58.373 59.018 -0.160 0.000 1.232 192 C CB -2.222 25.436 27.740 -0.136 0.000 1.433 192 C HN 0.386 nan 8.230 nan 0.000 0.606 193 T N 1.481 115.937 114.554 -0.164 0.000 2.849 193 T HA 0.301 4.656 4.350 0.007 0.000 0.284 193 T C 1.493 176.109 174.700 -0.141 0.000 1.004 193 T CA -0.651 61.369 62.100 -0.134 0.000 1.021 193 T CB 0.784 69.570 68.868 -0.137 0.000 1.013 193 T HN 0.605 nan 8.240 nan 0.000 0.527 194 R N 1.046 121.502 120.500 -0.074 0.000 2.083 194 R HA 0.024 4.368 4.340 0.007 0.000 0.237 194 R C 0.751 177.028 176.300 -0.038 0.000 1.137 194 R CA 0.849 56.944 56.100 -0.008 0.000 0.951 194 R CB -1.723 28.594 30.300 0.028 0.000 0.851 194 R HN 0.561 nan 8.270 nan 0.000 0.434 195 S N 1.017 116.645 115.700 -0.119 0.000 2.509 195 S HA 0.338 4.813 4.470 0.007 0.000 0.297 195 S C -0.405 173.902 174.600 -0.488 0.000 1.118 195 S CA -0.808 57.270 58.200 -0.203 0.000 1.074 195 S CB 1.919 65.109 63.200 -0.017 0.000 1.038 195 S HN 0.179 nan 8.310 nan 0.000 0.498 196 K N 0.882 120.742 120.400 -0.900 0.000 3.689 196 K HA -0.129 4.195 4.320 0.007 0.000 0.276 196 K C -2.552 173.676 176.600 -0.620 0.000 0.932 196 K CA 0.118 55.988 56.287 -0.696 0.000 0.758 196 K CB -1.585 30.768 32.500 -0.246 0.000 1.500 196 K HN 0.450 nan 8.250 nan 0.000 0.448 197 P HA -0.027 nan 4.420 nan 0.000 0.269 197 P C -0.528 176.580 177.300 -0.321 0.000 1.215 197 P CA 0.137 62.953 63.100 -0.474 0.000 0.780 197 P CB 0.557 31.981 31.700 -0.460 0.000 0.898 198 K N 1.503 121.768 120.400 -0.225 0.000 2.751 198 K HA 0.150 4.475 4.320 0.007 0.000 0.252 198 K C 0.843 177.350 176.600 -0.154 0.000 1.277 198 K CA -0.349 55.839 56.287 -0.164 0.000 1.226 198 K CB -0.861 31.560 32.500 -0.131 0.000 1.658 198 K HN 0.406 nan 8.250 nan 0.000 0.303 199 C N 0.013 119.225 119.300 -0.146 0.000 2.411 199 C HA -0.123 4.341 4.460 0.007 0.000 0.279 199 C C 2.380 177.304 174.990 -0.110 0.000 1.288 199 C CA 0.914 59.856 59.018 -0.125 0.000 1.764 199 C CB -0.524 27.167 27.740 -0.083 0.000 1.974 199 C HN 0.648 nan 8.230 nan 0.000 0.498 200 S N 0.804 116.450 115.700 -0.089 0.000 2.442 200 S HA -0.014 4.460 4.470 0.007 0.000 0.236 200 S C 1.412 175.959 174.600 -0.088 0.000 1.007 200 S CA 0.998 59.155 58.200 -0.073 0.000 0.965 200 S CB -0.255 62.913 63.200 -0.053 0.000 0.773 200 S HN 0.625 nan 8.310 nan 0.000 0.504 201 L N 0.257 121.413 121.223 -0.113 0.000 2.592 201 L HA 0.228 4.573 4.340 0.007 0.000 0.227 201 L C 0.659 177.415 176.870 -0.190 0.000 1.127 201 L CA -0.309 54.453 54.840 -0.130 0.000 0.884 201 L CB 0.222 42.213 42.059 -0.114 0.000 1.065 201 L HN 0.300 nan 8.230 nan 0.000 0.457 202 C N 1.581 120.748 119.300 -0.221 0.000 2.330 202 C HA 0.372 4.836 4.460 0.007 0.000 0.344 202 C C -0.795 174.013 174.990 -0.302 0.000 1.273 202 C CA -1.594 57.222 59.018 -0.337 0.000 1.879 202 C CB 0.918 28.486 27.740 -0.287 0.000 2.376 202 C HN 0.120 nan 8.230 nan 0.000 0.534 203 P HA -0.013 nan 4.420 nan 0.000 0.237 203 P C 0.759 177.918 177.300 -0.235 0.000 1.178 203 P CA 1.099 64.063 63.100 -0.228 0.000 0.766 203 P CB 0.073 31.665 31.700 -0.179 0.000 0.876 204 L N 0.027 121.068 121.223 -0.303 0.000 2.607 204 L HA 0.091 4.435 4.340 0.007 0.000 0.228 204 L C 2.729 179.486 176.870 -0.189 0.000 1.123 204 L CA 0.098 54.764 54.840 -0.291 0.000 0.890 204 L CB -0.765 41.064 42.059 -0.383 0.000 1.103 204 L HN -0.006 nan 8.230 nan 0.000 0.468 205 Q N 1.108 120.815 119.800 -0.155 0.000 2.234 205 Q HA -0.212 4.132 4.340 0.007 0.000 0.206 205 Q C 1.398 177.351 176.000 -0.078 0.000 0.980 205 Q CA 1.860 57.599 55.803 -0.107 0.000 0.869 205 Q CB -0.535 28.147 28.738 -0.093 0.000 0.912 205 Q HN 0.584 nan 8.270 nan 0.000 0.436 206 N N 0.596 119.251 118.700 -0.073 0.000 2.494 206 N HA -0.020 4.725 4.740 0.007 0.000 0.182 206 N C 1.258 176.738 175.510 -0.050 0.000 1.076 206 N CA 1.261 54.282 53.050 -0.048 0.000 0.908 206 N CB -0.058 38.409 38.487 -0.034 0.000 0.967 206 N HN 0.354 nan 8.380 nan 0.000 0.449 207 G N -1.082 107.674 108.800 -0.074 0.000 3.342 207 G HA2 0.051 4.016 3.960 0.007 0.000 0.252 207 G HA3 0.051 4.016 3.960 0.007 0.000 0.252 207 G C -0.271 174.559 174.900 -0.116 0.000 1.011 207 G CA -0.179 44.875 45.100 -0.076 0.000 0.869 207 G HN 0.403 nan 8.290 nan 0.000 0.514 208 C N 1.630 120.855 119.300 -0.125 0.000 2.648 208 C HA 0.362 4.826 4.460 0.007 0.000 0.415 208 C C 2.135 177.064 174.990 -0.101 0.000 1.366 208 C CA -0.401 58.532 59.018 -0.141 0.000 1.756 208 C CB -0.989 26.682 27.740 -0.115 0.000 2.549 208 C HN 0.444 nan 8.230 nan 0.000 0.597 209 I N 5.020 125.512 120.570 -0.130 0.000 2.315 209 I HA -0.081 4.093 4.170 0.007 0.000 0.248 209 I C 2.566 178.669 176.117 -0.023 0.000 1.117 209 I CA 1.619 62.869 61.300 -0.082 0.000 1.404 209 I CB -0.473 37.458 38.000 -0.115 0.000 1.071 209 I HN 0.873 nan 8.210 nan 0.000 0.419 210 A N 0.914 123.724 122.820 -0.017 0.000 1.902 210 A HA -0.171 4.153 4.320 0.007 0.000 0.217 210 A C 2.561 180.228 177.584 0.138 0.000 1.181 210 A CA 1.877 54.000 52.037 0.144 0.000 0.623 210 A CB -0.846 18.298 19.000 0.240 0.000 0.818 210 A HN 0.418 nan 8.150 nan 0.000 0.443 211 A N -0.128 122.739 122.820 0.078 0.000 1.902 211 A HA 0.134 4.459 4.320 0.007 0.000 0.217 211 A C 2.478 180.093 177.584 0.053 0.000 1.181 211 A CA 2.108 54.185 52.037 0.067 0.000 0.623 211 A CB -0.990 18.015 19.000 0.009 0.000 0.818 211 A HN 1.114 nan 8.150 nan 0.000 0.443 212 A N -0.193 122.645 122.820 0.029 0.000 2.019 212 A HA -0.148 4.177 4.320 0.007 0.000 0.219 212 A C 1.586 179.191 177.584 0.035 0.000 1.164 212 A CA 1.743 53.793 52.037 0.022 0.000 0.644 212 A CB -0.531 18.474 19.000 0.008 0.000 0.805 212 A HN 0.670 nan 8.150 nan 0.000 0.449 213 N N -1.110 117.622 118.700 0.053 0.000 2.184 213 N HA 0.060 4.804 4.740 0.007 0.000 0.206 213 N C 0.206 175.745 175.510 0.048 0.000 1.151 213 N CA 0.212 53.292 53.050 0.050 0.000 0.878 213 N CB 0.361 38.887 38.487 0.064 0.000 1.014 213 N HN 0.347 nan 8.380 nan 0.000 0.512 214 N N 0.756 119.503 118.700 0.079 0.000 2.721 214 N HA -0.185 4.560 4.740 0.007 0.000 0.249 214 N C -0.510 174.991 175.510 -0.016 0.000 1.072 214 N CA 0.916 54.023 53.050 0.095 0.000 0.710 214 N CB -1.379 37.144 38.487 0.059 0.000 0.993 214 N HN 0.377 nan 8.380 nan 0.000 0.547 215 S N -1.610 114.107 115.700 0.028 0.000 2.651 215 S HA 0.148 4.622 4.470 0.007 0.000 0.246 215 S C 1.745 176.325 174.600 -0.033 0.000 1.039 215 S CA -0.260 57.894 58.200 -0.076 0.000 1.013 215 S CB -0.823 62.407 63.200 0.050 0.000 0.861 215 S HN 0.439 nan 8.310 nan 0.000 0.485 216 W N 1.052 122.415 121.300 0.106 0.000 2.341 216 W HA -0.078 4.584 4.660 0.004 0.000 0.283 216 W C 1.396 177.949 176.519 0.056 0.000 1.215 216 W CA 0.815 58.236 57.345 0.126 0.000 1.211 216 W CB -1.220 28.276 29.460 0.061 0.000 1.131 216 W HN 0.479 nan 8.180 nan 0.000 0.552 217 A N 1.471 123.901 122.820 -0.650 0.000 2.121 217 A HA 0.014 4.338 4.320 0.007 0.000 0.218 217 A C 2.157 179.560 177.584 -0.302 0.000 1.154 217 A CA 1.046 52.760 52.037 -0.539 0.000 0.679 217 A CB -0.816 17.646 19.000 -0.896 0.000 0.795 217 A HN 0.388 nan 8.150 nan 0.000 0.458 218 L N -1.743 119.220 121.223 -0.434 0.000 2.554 218 L HA 0.093 4.438 4.340 0.007 0.000 0.226 218 L C -0.414 176.097 176.870 -0.599 0.000 1.137 218 L CA 0.169 54.631 54.840 -0.629 0.000 0.863 218 L CB -0.183 41.256 42.059 -1.034 0.000 0.985 218 L HN 0.401 nan 8.230 nan 0.000 0.451 219 Y N -0.922 119.411 120.300 0.055 0.000 2.373 219 Y HA 0.461 5.017 4.550 0.010 0.000 0.336 219 Y C -2.325 173.635 175.900 0.099 0.000 0.979 219 Y CA -3.530 54.617 58.100 0.078 0.000 1.080 219 Y CB 0.723 39.230 38.460 0.079 0.000 1.190 219 Y HN -0.205 nan 8.280 nan 0.000 0.446 220 P HA 0.170 nan 4.420 nan 0.000 0.274 220 P C 0.373 177.768 177.300 0.158 0.000 1.260 220 P CA -0.333 62.888 63.100 0.203 0.000 0.793 220 P CB 0.705 32.491 31.700 0.142 0.000 1.048 221 G N 0.347 109.246 108.800 0.165 0.000 2.594 221 G HA2 0.199 4.163 3.960 0.007 0.000 0.243 221 G HA3 0.199 4.163 3.960 0.007 0.000 0.243 221 G C -0.373 174.646 174.900 0.197 0.000 1.229 221 G CA -0.452 44.730 45.100 0.136 0.000 0.843 221 G HN 0.335 nan 8.290 nan 0.000 0.578 222 K N 0.052 120.503 120.400 0.086 0.000 2.090 222 K HA 0.248 4.573 4.320 0.007 0.000 0.249 222 K C 0.367 176.824 176.600 -0.238 0.000 0.995 222 K CA -0.660 55.632 56.287 0.009 0.000 0.914 222 K CB 1.258 33.729 32.500 -0.047 0.000 1.057 222 K HN 0.473 nan 8.250 nan 0.000 0.462 223 K N 2.184 122.209 120.400 -0.625 0.000 2.412 223 K HA 0.085 4.410 4.320 0.007 0.000 0.281 223 K C -2.250 174.006 176.600 -0.574 0.000 1.027 223 K CA -1.253 54.314 56.287 -1.199 0.000 0.989 223 K CB 0.274 32.020 32.500 -1.256 0.000 0.935 223 K HN 0.200 nan 8.250 nan 0.000 0.475 224 P HA -0.006 nan 4.420 nan 0.000 0.267 224 P C -1.009 176.162 177.300 -0.215 0.000 1.200 224 P CA 0.063 63.022 63.100 -0.235 0.000 0.772 224 P CB 0.583 32.191 31.700 -0.153 0.000 0.855 225 K N 0.000 120.315 120.400 -0.141 0.000 2.780 225 K HA 0.000 4.324 4.320 0.007 0.000 0.191 225 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 225 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543