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 3jtl_1_B DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.353 177.584 -0.386 0.000 1.274 7 A CA 0.000 51.873 52.037 -0.274 0.000 0.836 7 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 8 Y N 0.989 121.261 120.300 -0.047 0.000 2.708 8 Y HA 0.229 4.779 4.550 0.000 0.000 0.287 8 Y C 0.824 176.739 175.900 0.025 0.000 1.145 8 Y CA 0.188 58.297 58.100 0.014 0.000 1.249 8 Y CB 0.702 39.211 38.460 0.080 0.000 1.152 8 Y HN 0.652 nan 8.280 nan 0.000 0.532 9 D N -1.549 118.888 120.400 0.061 0.000 2.571 9 D HA 0.150 4.790 4.640 0.000 0.000 0.239 9 D C 1.190 177.532 176.300 0.069 0.000 1.267 9 D CA -0.048 53.981 54.000 0.049 0.000 0.823 9 D CB 0.275 41.047 40.800 -0.047 0.000 1.056 9 D HN 0.036 nan 8.370 nan 0.000 0.494 10 R N 0.304 120.830 120.500 0.043 0.000 2.365 10 R HA 0.521 4.861 4.340 0.000 0.000 0.223 10 R C -0.116 176.199 176.300 0.026 0.000 0.899 10 R CA 0.167 56.290 56.100 0.037 0.000 1.059 10 R CB 0.949 31.252 30.300 0.005 0.000 1.086 10 R HN 0.233 nan 8.270 nan 0.000 0.522 11 A N -0.257 122.573 122.820 0.017 0.000 2.459 11 A HA 0.347 4.667 4.320 0.000 0.000 0.296 11 A C 0.179 177.746 177.584 -0.029 0.000 1.039 11 A CA -0.623 51.412 52.037 -0.003 0.000 0.698 11 A CB 0.772 19.768 19.000 -0.006 0.000 1.261 11 A HN 0.086 nan 8.150 nan 0.000 0.405 12 I N 2.444 122.989 120.570 -0.041 0.000 2.530 12 I HA -0.143 4.027 4.170 0.000 0.000 0.257 12 I C 2.181 178.214 176.117 -0.140 0.000 1.179 12 I CA 2.704 63.958 61.300 -0.078 0.000 1.440 12 I CB 0.092 38.061 38.000 -0.052 0.000 1.087 12 I HN 0.727 nan 8.210 nan 0.000 0.440 13 T N -2.865 111.618 114.554 -0.119 0.000 3.188 13 T HA 0.236 4.586 4.350 0.000 0.000 0.250 13 T C 0.399 175.006 174.700 -0.155 0.000 1.077 13 T CA -0.177 61.831 62.100 -0.154 0.000 0.967 13 T CB -0.654 68.156 68.868 -0.097 0.000 1.006 13 T HN -0.054 nan 8.240 nan 0.000 0.552 14 V N 2.274 122.106 119.914 -0.137 0.000 2.378 14 V HA 0.454 4.574 4.120 0.000 0.000 0.288 14 V C -0.572 175.485 176.094 -0.060 0.000 1.016 14 V CA -1.243 61.043 62.300 -0.024 0.000 0.840 14 V CB 0.544 32.411 31.823 0.074 0.000 0.994 14 V HN 0.344 nan 8.190 nan 0.000 0.431 15 F N 3.335 123.309 119.950 0.039 0.000 2.484 15 F HA 0.310 4.837 4.527 -0.000 0.000 0.360 15 F C 1.349 177.146 175.800 -0.006 0.000 1.101 15 F CA 0.301 58.302 58.000 0.002 0.000 1.251 15 F CB 1.156 40.134 39.000 -0.037 0.000 1.132 15 F HN 0.616 nan 8.300 nan 0.000 0.570 16 S N 3.656 119.456 115.700 0.168 0.000 2.596 16 S HA 0.205 4.675 4.470 0.000 0.000 0.260 16 S C -1.840 172.649 174.600 -0.184 0.000 1.336 16 S CA -1.011 57.126 58.200 -0.105 0.000 0.993 16 S CB 0.908 64.211 63.200 0.171 0.000 0.923 16 S HN 0.405 nan 8.310 nan 0.000 0.567 17 P HA 0.004 nan 4.420 nan 0.000 0.222 17 P C 0.285 177.518 177.300 -0.112 0.000 1.147 17 P CA 1.010 63.973 63.100 -0.228 0.000 0.790 17 P CB -0.057 31.493 31.700 -0.251 0.000 0.780 18 D N -1.710 118.651 120.400 -0.065 0.000 2.340 18 D HA 0.154 4.794 4.640 0.000 0.000 0.220 18 D C 1.193 177.467 176.300 -0.044 0.000 1.039 18 D CA 0.676 54.653 54.000 -0.037 0.000 0.866 18 D CB -0.412 40.388 40.800 0.001 0.000 0.913 18 D HN 0.078 nan 8.370 nan 0.000 0.523 19 G N 1.407 110.190 108.800 -0.028 0.000 2.255 19 G HA2 -0.281 3.679 3.960 0.000 0.000 0.239 19 G HA3 -0.281 3.679 3.960 0.000 0.000 0.239 19 G C -0.041 174.940 174.900 0.134 0.000 1.083 19 G CA -0.510 44.588 45.100 -0.003 0.000 0.826 19 G HN 0.252 nan 8.290 nan 0.000 0.493 20 R N -0.871 119.684 120.500 0.091 0.000 2.637 20 R HA 0.654 4.994 4.340 0.000 0.000 0.291 20 R C 0.024 176.197 176.300 -0.211 0.000 0.963 20 R CA -0.912 55.086 56.100 -0.171 0.000 0.901 20 R CB 1.507 31.464 30.300 -0.572 0.000 1.160 20 R HN 0.179 nan 8.270 nan 0.000 0.457 21 L N 3.843 124.878 121.223 -0.312 0.000 2.321 21 L HA 0.279 4.619 4.340 0.000 0.000 0.272 21 L C 0.372 177.048 176.870 -0.324 0.000 1.050 21 L CA -0.253 54.404 54.840 -0.305 0.000 0.893 21 L CB 0.418 42.286 42.059 -0.318 0.000 1.272 21 L HN 0.679 nan 8.230 nan 0.000 0.435 22 F N 0.656 120.461 119.950 -0.241 0.000 2.234 22 F HA -0.162 4.365 4.527 0.000 0.000 0.299 22 F C 2.436 177.845 175.800 -0.652 0.000 1.087 22 F CA 0.995 58.729 58.000 -0.444 0.000 1.340 22 F CB 0.059 38.782 39.000 -0.463 0.000 1.031 22 F HN 0.507 nan 8.300 nan 0.000 0.500 23 Q N 0.214 119.875 119.800 -0.231 0.000 2.226 23 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 23 Q C 2.144 178.103 176.000 -0.068 0.000 0.975 23 Q CA 1.227 56.945 55.803 -0.141 0.000 0.866 23 Q CB -0.407 28.308 28.738 -0.038 0.000 0.915 23 Q HN 0.270 nan 8.270 nan 0.000 0.440 24 V N 0.261 120.115 119.914 -0.101 0.000 2.307 24 V HA -0.218 3.902 4.120 0.000 0.000 0.245 24 V C 1.912 177.996 176.094 -0.017 0.000 1.045 24 V CA 2.027 64.299 62.300 -0.047 0.000 1.024 24 V CB -0.438 31.340 31.823 -0.074 0.000 0.651 24 V HN 0.405 nan 8.190 nan 0.000 0.449 25 E N -0.980 119.173 120.200 -0.079 0.000 2.153 25 E HA -0.199 4.151 4.350 0.000 0.000 0.194 25 E C 2.114 178.829 176.600 0.192 0.000 0.988 25 E CA 1.481 57.884 56.400 0.005 0.000 0.811 25 E CB -0.194 29.463 29.700 -0.072 0.000 0.746 25 E HN 0.740 nan 8.360 nan 0.000 0.466 26 Y N 0.156 120.505 120.300 0.083 0.000 2.220 26 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 26 Y C 2.607 178.538 175.900 0.051 0.000 1.129 26 Y CA -0.029 58.116 58.100 0.076 0.000 1.161 26 Y CB -0.068 38.441 38.460 0.083 0.000 0.997 26 Y HN 0.091 nan 8.280 nan 0.000 0.522 27 A N 1.054 123.996 122.820 0.203 0.000 1.917 27 A HA -0.266 4.054 4.320 0.000 0.000 0.219 27 A C 2.101 179.748 177.584 0.104 0.000 1.182 27 A CA 1.856 53.968 52.037 0.125 0.000 0.633 27 A CB -0.660 18.396 19.000 0.093 0.000 0.819 27 A HN 0.426 nan 8.150 nan 0.000 0.448 28 R N -0.555 120.006 120.500 0.102 0.000 2.152 28 R HA -0.083 4.257 4.340 0.000 0.000 0.232 28 R C 1.844 178.191 176.300 0.079 0.000 1.117 28 R CA 1.143 57.291 56.100 0.080 0.000 0.981 28 R CB -0.194 30.148 30.300 0.071 0.000 0.870 28 R HN 0.523 nan 8.270 nan 0.000 0.451 29 E N 0.588 120.849 120.200 0.102 0.000 2.204 29 E HA -0.128 4.222 4.350 0.000 0.000 0.194 29 E C 1.925 178.553 176.600 0.047 0.000 0.989 29 E CA 1.040 57.484 56.400 0.073 0.000 0.824 29 E CB -0.047 29.697 29.700 0.072 0.000 0.756 29 E HN 0.348 nan 8.360 nan 0.000 0.477 30 A N 0.969 123.821 122.820 0.054 0.000 1.972 30 A HA -0.129 4.191 4.320 0.000 0.000 0.219 30 A C 2.544 180.145 177.584 0.029 0.000 1.169 30 A CA 1.121 53.181 52.037 0.038 0.000 0.635 30 A CB -0.505 18.522 19.000 0.045 0.000 0.810 30 A HN 0.132 nan 8.150 nan 0.000 0.446 31 V N 0.051 119.985 119.914 0.033 0.000 2.490 31 V HA -0.245 3.875 4.120 0.000 0.000 0.250 31 V C 2.259 178.360 176.094 0.011 0.000 1.061 31 V CA 2.225 64.538 62.300 0.021 0.000 1.064 31 V CB -0.626 31.212 31.823 0.025 0.000 0.670 31 V HN 0.550 nan 8.190 nan 0.000 0.461 32 K N -0.015 120.394 120.400 0.015 0.000 2.362 32 K HA -0.076 4.244 4.320 0.000 0.000 0.200 32 K C 1.896 178.497 176.600 0.002 0.000 1.046 32 K CA 0.720 57.011 56.287 0.008 0.000 0.952 32 K CB -0.075 32.433 32.500 0.014 0.000 0.753 32 K HN 0.456 nan 8.250 nan 0.000 0.466 33 K N 0.501 120.903 120.400 0.002 0.000 2.418 33 K HA 0.029 4.349 4.320 0.000 0.000 0.195 33 K C 1.046 177.642 176.600 -0.007 0.000 1.035 33 K CA 0.124 56.410 56.287 -0.002 0.000 1.003 33 K CB 0.389 32.889 32.500 -0.000 0.000 0.793 33 K HN 0.091 nan 8.250 nan 0.000 0.494 34 G N 1.596 110.391 108.800 -0.009 0.000 2.539 34 G HA2 0.100 4.060 3.960 0.000 0.000 0.258 34 G HA3 0.100 4.060 3.960 0.000 0.000 0.258 34 G C -0.036 174.851 174.900 -0.022 0.000 1.202 34 G CA -0.496 44.594 45.100 -0.016 0.000 0.851 34 G HN 0.186 nan 8.290 nan 0.000 0.556 35 S N -0.087 115.597 115.700 -0.027 0.000 2.593 35 S HA 0.336 4.806 4.470 0.000 0.000 0.269 35 S C 0.589 175.166 174.600 -0.040 0.000 1.334 35 S CA -0.284 57.897 58.200 -0.031 0.000 1.015 35 S CB 0.705 63.885 63.200 -0.033 0.000 0.912 35 S HN 0.615 nan 8.310 nan 0.000 0.541 36 T N 2.203 116.730 114.554 -0.044 0.000 2.926 36 T HA 0.573 4.923 4.350 0.000 0.000 0.307 36 T C 0.166 174.829 174.700 -0.063 0.000 1.059 36 T CA 0.223 62.291 62.100 -0.053 0.000 1.122 36 T CB 0.615 69.450 68.868 -0.056 0.000 0.972 36 T HN 1.154 nan 8.240 nan 0.000 0.545 37 A N 1.952 124.729 122.820 -0.071 0.000 2.572 37 A HA 0.790 5.110 4.320 0.000 0.000 0.295 37 A C -1.360 176.171 177.584 -0.088 0.000 1.072 37 A CA -0.999 50.989 52.037 -0.081 0.000 0.691 37 A CB 1.208 20.159 19.000 -0.083 0.000 1.291 37 A HN 0.860 nan 8.150 nan 0.000 0.404 38 L N -1.162 120.009 121.223 -0.088 0.000 2.409 38 L HA 1.067 5.407 4.340 0.000 0.000 0.255 38 L C -0.123 176.705 176.870 -0.071 0.000 1.027 38 L CA -0.343 54.444 54.840 -0.089 0.000 0.834 38 L CB 1.755 43.765 42.059 -0.082 0.000 1.426 38 L HN 1.219 nan 8.230 nan 0.000 0.411 39 G N 1.315 110.075 108.800 -0.066 0.000 2.620 39 G HA2 0.765 4.725 3.960 0.000 0.000 0.301 39 G HA3 0.765 4.725 3.960 0.000 0.000 0.301 39 G C -1.262 173.629 174.900 -0.015 0.000 1.347 39 G CA -0.697 44.389 45.100 -0.022 0.000 0.971 39 G HN 1.084 nan 8.290 nan 0.000 0.488 40 M N 0.039 119.671 119.600 0.053 0.000 2.470 40 M HA 0.630 5.110 4.480 0.000 0.000 0.285 40 M C -1.319 175.090 176.300 0.181 0.000 1.213 40 M CA -1.000 54.348 55.300 0.080 0.000 0.901 40 M CB 2.444 35.129 32.600 0.142 0.000 1.718 40 M HN 0.237 nan 8.290 nan 0.000 0.469 41 K N 2.148 122.637 120.400 0.148 0.000 2.270 41 K HA 0.634 4.954 4.320 0.000 0.000 0.276 41 K C -1.096 175.679 176.600 0.292 0.000 1.023 41 K CA -0.050 56.305 56.287 0.113 0.000 0.955 41 K CB 0.772 33.310 32.500 0.063 0.000 0.975 41 K HN 0.588 nan 8.250 nan 0.000 0.471 42 F N -0.739 119.279 119.950 0.113 0.000 2.922 42 F HA 0.641 5.168 4.527 -0.000 0.000 0.345 42 F C -0.849 174.981 175.800 0.049 0.000 1.209 42 F CA -1.632 56.418 58.000 0.084 0.000 1.018 42 F CB 0.204 39.246 39.000 0.070 0.000 1.472 42 F HN 0.355 nan 8.300 nan 0.000 0.521 43 A N 1.177 124.222 122.820 0.374 0.000 2.496 43 A HA 0.249 4.569 4.320 0.000 0.000 0.278 43 A C 0.185 177.802 177.584 0.056 0.000 1.137 43 A CA 0.478 52.624 52.037 0.182 0.000 0.805 43 A CB -2.017 17.108 19.000 0.209 0.000 1.077 43 A HN 0.914 nan 8.150 nan 0.000 0.513 44 N N 0.284 118.936 118.700 -0.081 0.000 2.735 44 N HA -0.172 4.568 4.740 0.000 0.000 0.248 44 N C 0.231 175.561 175.510 -0.301 0.000 1.083 44 N CA 1.236 54.209 53.050 -0.128 0.000 0.703 44 N CB -0.793 37.678 38.487 -0.028 0.000 1.005 44 N HN 1.312 nan 8.380 nan 0.000 0.550 45 G N -1.858 106.540 108.800 -0.671 0.000 2.506 45 G HA2 0.613 4.573 3.960 0.000 0.000 0.292 45 G HA3 0.613 4.573 3.960 0.000 0.000 0.292 45 G C -1.848 172.348 174.900 -1.174 0.000 1.425 45 G CA -0.070 44.405 45.100 -1.042 0.000 0.788 45 G HN 0.404 nan 8.290 nan 0.000 0.490 46 V N -0.212 119.281 119.914 -0.701 0.000 3.012 46 V HA 0.843 4.963 4.120 0.000 0.000 0.307 46 V C -1.502 174.653 176.094 0.101 0.000 1.166 46 V CA -0.559 61.609 62.300 -0.219 0.000 0.974 46 V CB 1.933 33.702 31.823 -0.090 0.000 1.040 46 V HN 1.596 nan 8.190 nan 0.000 0.428 47 L N 4.199 125.561 121.223 0.232 0.000 2.359 47 L HA 0.868 5.208 4.340 0.000 0.000 0.256 47 L C -1.527 175.408 176.870 0.109 0.000 1.026 47 L CA -0.743 54.220 54.840 0.206 0.000 0.828 47 L CB 1.955 44.131 42.059 0.194 0.000 1.406 47 L HN 0.568 nan 8.230 nan 0.000 0.413 48 L N 1.677 122.931 121.223 0.052 0.000 2.370 48 L HA 0.712 5.052 4.340 0.000 0.000 0.266 48 L C -0.949 175.867 176.870 -0.090 0.000 1.002 48 L CA -0.517 54.316 54.840 -0.011 0.000 0.818 48 L CB 2.309 44.365 42.059 -0.004 0.000 1.325 48 L HN 0.592 nan 8.230 nan 0.000 0.418 49 I N 1.251 121.760 120.570 -0.101 0.000 2.619 49 I HA 0.483 4.653 4.170 0.000 0.000 0.292 49 I C -0.730 175.325 176.117 -0.105 0.000 1.100 49 I CA -0.409 60.813 61.300 -0.131 0.000 1.043 49 I CB 2.361 40.276 38.000 -0.142 0.000 1.239 49 I HN 0.533 nan 8.210 nan 0.000 0.420 50 S N 3.386 119.027 115.700 -0.100 0.000 2.548 50 S HA 0.353 4.823 4.470 0.000 0.000 0.276 50 S C -1.374 173.183 174.600 -0.071 0.000 1.129 50 S CA -0.665 57.485 58.200 -0.083 0.000 0.931 50 S CB 1.845 64.997 63.200 -0.080 0.000 1.068 50 S HN 0.630 nan 8.310 nan 0.000 0.480 51 D N 2.373 122.735 120.400 -0.063 0.000 2.382 51 D HA 0.262 4.902 4.640 0.000 0.000 0.245 51 D C -0.511 175.763 176.300 -0.042 0.000 1.120 51 D CA 0.315 54.284 54.000 -0.052 0.000 0.890 51 D CB 0.698 41.469 40.800 -0.049 0.000 1.201 51 D HN 0.459 nan 8.370 nan 0.000 0.433 52 K N 3.172 123.552 120.400 -0.034 0.000 2.419 52 K HA 0.189 4.509 4.320 0.000 0.000 0.244 52 K C -0.298 176.289 176.600 -0.021 0.000 1.045 52 K CA -0.520 55.751 56.287 -0.027 0.000 1.004 52 K CB 0.908 33.395 32.500 -0.022 0.000 1.376 52 K HN 0.206 nan 8.250 nan 0.000 0.460 53 K N 2.585 122.972 120.400 -0.021 0.000 2.237 53 K HA 0.076 4.396 4.320 0.000 0.000 0.283 53 K C -0.117 176.475 176.600 -0.013 0.000 1.080 53 K CA -0.150 56.127 56.287 -0.017 0.000 0.965 53 K CB 0.398 32.888 32.500 -0.017 0.000 1.098 53 K HN 0.216 nan 8.250 nan 0.000 0.434 54 V N 4.114 124.021 119.914 -0.011 0.000 2.585 54 V HA -0.005 4.115 4.120 0.000 0.000 0.296 54 V C 1.280 177.369 176.094 -0.007 0.000 1.035 54 V CA 0.342 62.638 62.300 -0.008 0.000 1.084 54 V CB 0.866 32.685 31.823 -0.005 0.000 0.953 54 V HN 0.745 nan 8.190 nan 0.000 0.483 55 R N 2.422 122.918 120.500 -0.007 0.000 2.335 55 R HA 0.386 4.726 4.340 0.000 0.000 0.210 55 R C 0.335 176.632 176.300 -0.005 0.000 0.892 55 R CA 0.345 56.441 56.100 -0.006 0.000 1.048 55 R CB 0.822 31.118 30.300 -0.007 0.000 1.067 55 R HN 0.635 nan 8.270 nan 0.000 0.524 56 S N -0.409 115.289 115.700 -0.004 0.000 2.714 56 S HA 0.108 4.578 4.470 0.000 0.000 0.284 56 S C -0.240 174.359 174.600 -0.002 0.000 1.019 56 S CA -0.888 57.310 58.200 -0.003 0.000 0.856 56 S CB 0.804 64.002 63.200 -0.003 0.000 1.075 56 S HN 0.224 nan 8.310 nan 0.000 0.455 57 R N 2.297 122.796 120.500 -0.002 0.000 2.115 57 R HA 0.098 4.438 4.340 0.000 0.000 0.230 57 R C 1.650 177.949 176.300 -0.001 0.000 1.111 57 R CA 1.413 57.513 56.100 -0.001 0.000 0.976 57 R CB -0.514 29.786 30.300 -0.000 0.000 0.870 57 R HN 0.604 nan 8.270 nan 0.000 0.445 58 L N 1.208 122.431 121.223 -0.001 0.000 2.478 58 L HA 0.103 4.443 4.340 0.000 0.000 0.223 58 L C 0.953 177.822 176.870 -0.002 0.000 1.140 58 L CA 0.294 55.133 54.840 -0.001 0.000 0.842 58 L CB -0.191 41.867 42.059 -0.001 0.000 0.953 58 L HN 0.104 nan 8.230 nan 0.000 0.452 59 I N 0.340 120.909 120.570 -0.002 0.000 2.428 59 I HA 0.076 4.246 4.170 0.000 0.000 0.289 59 I C 0.517 176.632 176.117 -0.003 0.000 1.019 59 I CA -0.493 60.805 61.300 -0.003 0.000 1.351 59 I CB 1.009 39.006 38.000 -0.004 0.000 1.412 59 I HN 0.020 nan 8.210 nan 0.000 0.513 60 E N 6.090 126.288 120.200 -0.003 0.000 2.376 60 E HA -0.057 4.293 4.350 0.000 0.000 0.266 60 E C 0.722 177.320 176.600 -0.003 0.000 1.009 60 E CA -0.002 56.397 56.400 -0.002 0.000 0.902 60 E CB 1.104 30.802 29.700 -0.002 0.000 0.972 60 E HN 0.611 nan 8.360 nan 0.000 0.439 61 Q N 3.898 123.697 119.800 -0.002 0.000 2.083 61 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 61 Q C 0.797 176.794 176.000 -0.004 0.000 0.969 61 Q CA 1.297 57.099 55.803 -0.003 0.000 0.838 61 Q CB -0.068 28.670 28.738 0.000 0.000 0.900 61 Q HN 0.366 nan 8.270 nan 0.000 0.436 62 N N 1.603 120.302 118.700 -0.003 0.000 2.521 62 N HA -0.057 4.683 4.740 0.000 0.000 0.188 62 N C 0.658 176.164 175.510 -0.007 0.000 1.146 62 N CA 0.722 53.770 53.050 -0.004 0.000 0.893 62 N CB -0.009 38.478 38.487 -0.000 0.000 0.975 62 N HN 0.361 nan 8.380 nan 0.000 0.451 63 S N 0.502 116.198 115.700 -0.007 0.000 2.632 63 S HA 0.309 4.779 4.470 0.000 0.000 0.267 63 S C 0.404 174.997 174.600 -0.013 0.000 1.193 63 S CA -0.769 57.426 58.200 -0.009 0.000 1.003 63 S CB 0.317 63.513 63.200 -0.007 0.000 1.073 63 S HN -0.001 nan 8.310 nan 0.000 0.553 64 I N 2.477 123.039 120.570 -0.014 0.000 3.352 64 I HA -0.059 4.111 4.170 0.000 0.000 0.289 64 I C 1.054 177.158 176.117 -0.022 0.000 1.203 64 I CA 0.812 62.101 61.300 -0.019 0.000 1.454 64 I CB -1.155 36.835 38.000 -0.016 0.000 1.519 64 I HN 0.582 nan 8.210 nan 0.000 0.628 65 E N 6.555 126.739 120.200 -0.027 0.000 2.232 65 E HA 0.403 4.753 4.350 0.000 0.000 0.265 65 E C -0.120 176.453 176.600 -0.046 0.000 1.001 65 E CA -0.903 55.477 56.400 -0.034 0.000 0.870 65 E CB 1.364 31.046 29.700 -0.030 0.000 1.175 65 E HN 0.408 nan 8.360 nan 0.000 0.407 66 K N 0.540 120.906 120.400 -0.056 0.000 2.354 66 K HA 0.296 4.616 4.320 0.000 0.000 0.194 66 K C 0.398 176.942 176.600 -0.093 0.000 1.038 66 K CA -0.002 56.244 56.287 -0.070 0.000 1.052 66 K CB 0.320 32.779 32.500 -0.068 0.000 0.861 66 K HN 0.484 nan 8.250 nan 0.000 0.535 67 I N 2.858 123.372 120.570 -0.095 0.000 2.371 67 I HA 0.075 4.245 4.170 0.000 0.000 0.290 67 I C -0.167 175.873 176.117 -0.129 0.000 1.028 67 I CA -0.237 60.988 61.300 -0.124 0.000 1.345 67 I CB 0.905 38.833 38.000 -0.121 0.000 1.407 67 I HN -0.042 nan 8.210 nan 0.000 0.501 68 Q N 6.893 126.599 119.800 -0.156 0.000 2.321 68 Q HA 0.506 4.846 4.340 0.000 0.000 0.270 68 Q C -0.738 175.156 176.000 -0.177 0.000 1.032 68 Q CA -0.829 54.891 55.803 -0.139 0.000 0.784 68 Q CB 3.048 31.720 28.738 -0.110 0.000 1.264 68 Q HN 0.589 nan 8.270 nan 0.000 0.448 69 L N 3.167 124.287 121.223 -0.172 0.000 2.410 69 L HA 0.093 4.433 4.340 0.000 0.000 0.273 69 L C 1.286 178.099 176.870 -0.095 0.000 1.152 69 L CA -0.209 54.517 54.840 -0.189 0.000 0.855 69 L CB 0.342 42.306 42.059 -0.158 0.000 1.129 69 L HN 0.558 nan 8.230 nan 0.000 0.463 70 I N 0.837 121.375 120.570 -0.052 0.000 2.628 70 I HA 0.019 4.189 4.170 0.000 0.000 0.255 70 I C 0.769 176.899 176.117 0.023 0.000 1.119 70 I CA 1.012 62.324 61.300 0.020 0.000 1.448 70 I CB -0.759 37.307 38.000 0.110 0.000 1.133 70 I HN 0.727 nan 8.210 nan 0.000 0.438 71 D N -1.113 119.307 120.400 0.033 0.000 2.958 71 D HA 0.076 4.716 4.640 0.000 0.000 0.306 71 D C 0.302 176.596 176.300 -0.010 0.000 1.226 71 D CA -0.372 53.645 54.000 0.028 0.000 1.032 71 D CB 0.430 41.279 40.800 0.082 0.000 1.400 71 D HN -0.293 nan 8.370 nan 0.000 0.587 72 D N -1.476 118.868 120.400 -0.094 0.000 2.264 72 D HA -0.044 4.596 4.640 0.000 0.000 0.208 72 D C 0.462 176.594 176.300 -0.281 0.000 0.966 72 D CA 1.146 54.974 54.000 -0.286 0.000 0.864 72 D CB -0.049 40.424 40.800 -0.545 0.000 0.933 72 D HN 0.387 nan 8.370 nan 0.000 0.499 73 Y N -0.832 119.593 120.300 0.209 0.000 2.584 73 Y HA 0.329 4.879 4.550 -0.000 0.000 0.254 73 Y C -0.044 176.068 175.900 0.354 0.000 1.177 73 Y CA -0.375 57.874 58.100 0.247 0.000 1.216 73 Y CB 1.144 39.676 38.460 0.120 0.000 1.172 73 Y HN -0.335 nan 8.280 nan 0.000 0.529 74 V N 0.434 120.601 119.914 0.421 0.000 2.711 74 V HA 0.822 4.942 4.120 0.000 0.000 0.304 74 V C -0.557 175.569 176.094 0.054 0.000 1.097 74 V CA -1.079 61.420 62.300 0.332 0.000 0.906 74 V CB 1.474 33.451 31.823 0.257 0.000 1.015 74 V HN 0.130 nan 8.190 nan 0.000 0.427 75 A N 3.333 126.125 122.820 -0.047 0.000 2.485 75 A HA 1.094 5.414 4.320 0.000 0.000 0.292 75 A C -0.582 176.906 177.584 -0.160 0.000 1.147 75 A CA -0.250 51.609 52.037 -0.296 0.000 0.750 75 A CB 2.155 20.700 19.000 -0.758 0.000 1.331 75 A HN 1.856 nan 8.150 nan 0.000 0.419 76 A N -0.259 122.405 122.820 -0.260 0.000 2.520 76 A HA 0.704 5.024 4.320 0.000 0.000 0.298 76 A C -0.813 176.597 177.584 -0.289 0.000 1.051 76 A CA -0.234 51.563 52.037 -0.398 0.000 0.690 76 A CB 1.182 19.787 19.000 -0.660 0.000 1.281 76 A HN 1.967 nan 8.150 nan 0.000 0.402 77 V N -0.035 119.718 119.914 -0.267 0.000 2.715 77 V HA 0.933 5.053 4.120 0.000 0.000 0.310 77 V C 0.241 176.220 176.094 -0.192 0.000 1.054 77 V CA -0.162 62.025 62.300 -0.189 0.000 0.928 77 V CB 1.280 33.022 31.823 -0.136 0.000 1.007 77 V HN 1.296 nan 8.190 nan 0.000 0.437 78 T N -0.713 113.757 114.554 -0.139 0.000 2.916 78 T HA 0.825 5.175 4.350 0.000 0.000 0.292 78 T C -0.369 174.287 174.700 -0.074 0.000 1.064 78 T CA -0.562 61.472 62.100 -0.110 0.000 1.011 78 T CB 1.832 70.642 68.868 -0.097 0.000 1.152 78 T HN 1.321 nan 8.240 nan 0.000 0.510 79 S N -0.319 115.350 115.700 -0.051 0.000 2.562 79 S HA 0.746 5.216 4.470 0.000 0.000 0.274 79 S C -0.163 174.428 174.600 -0.015 0.000 1.160 79 S CA 0.505 58.684 58.200 -0.034 0.000 0.933 79 S CB 0.701 63.879 63.200 -0.037 0.000 1.100 79 S HN 2.167 nan 8.310 nan 0.000 0.468 80 G N 2.827 111.623 108.800 -0.007 0.000 2.260 80 G HA2 0.094 4.054 3.960 0.000 0.000 0.250 80 G HA3 0.094 4.054 3.960 0.000 0.000 0.250 80 G C -1.537 173.369 174.900 0.011 0.000 1.340 80 G CA -0.669 44.437 45.100 0.009 0.000 1.056 80 G HN 1.004 nan 8.290 nan 0.000 0.471 81 L N 1.654 122.890 121.223 0.023 0.000 2.513 81 L HA 0.188 4.528 4.340 0.000 0.000 0.272 81 L C 2.329 179.210 176.870 0.019 0.000 1.187 81 L CA 0.137 54.990 54.840 0.022 0.000 0.895 81 L CB 0.998 43.076 42.059 0.032 0.000 1.147 81 L HN 0.769 nan 8.230 nan 0.000 0.483 82 V N 0.926 120.847 119.914 0.010 0.000 2.515 82 V HA -0.190 3.930 4.120 0.000 0.000 0.250 82 V C 2.205 178.307 176.094 0.014 0.000 1.058 82 V CA 1.546 63.849 62.300 0.005 0.000 1.064 82 V CB -0.899 30.924 31.823 -0.001 0.000 0.675 82 V HN 0.910 nan 8.190 nan 0.000 0.461 83 A N 0.922 123.755 122.820 0.021 0.000 1.930 83 A HA -0.171 4.149 4.320 0.000 0.000 0.217 83 A C 1.823 179.437 177.584 0.050 0.000 1.175 83 A CA 1.983 54.037 52.037 0.029 0.000 0.627 83 A CB -0.740 18.275 19.000 0.025 0.000 0.815 83 A HN 0.567 nan 8.150 nan 0.000 0.443 84 D N -0.054 120.387 120.400 0.067 0.000 2.194 84 D HA 0.115 4.755 4.640 0.000 0.000 0.204 84 D C 2.132 178.486 176.300 0.089 0.000 0.964 84 D CA 1.199 55.278 54.000 0.132 0.000 0.846 84 D CB -0.295 40.608 40.800 0.172 0.000 0.962 84 D HN 0.406 nan 8.370 nan 0.000 0.490 85 A N 0.742 123.584 122.820 0.038 0.000 1.902 85 A HA -0.196 4.124 4.320 0.000 0.000 0.217 85 A C 2.151 179.731 177.584 -0.007 0.000 1.181 85 A CA 1.443 53.478 52.037 -0.004 0.000 0.623 85 A CB -0.471 18.517 19.000 -0.019 0.000 0.818 85 A HN 0.092 nan 8.150 nan 0.000 0.443 86 R N -0.525 119.980 120.500 0.009 0.000 2.070 86 R HA -0.105 4.235 4.340 0.000 0.000 0.233 86 R C 1.964 178.280 176.300 0.028 0.000 1.137 86 R CA 1.816 57.923 56.100 0.012 0.000 0.945 86 R CB -0.441 29.869 30.300 0.016 0.000 0.845 86 R HN 0.303 nan 8.270 nan 0.000 0.430 87 V N 1.246 121.189 119.914 0.049 0.000 2.490 87 V HA -0.230 3.890 4.120 0.000 0.000 0.250 87 V C 2.240 178.361 176.094 0.045 0.000 1.061 87 V CA 1.494 63.837 62.300 0.072 0.000 1.064 87 V CB -0.287 31.607 31.823 0.119 0.000 0.670 87 V HN 0.349 nan 8.190 nan 0.000 0.461 88 L N -1.119 120.085 121.223 -0.031 0.000 2.095 88 L HA -0.083 4.257 4.340 0.000 0.000 0.204 88 L C 2.468 179.376 176.870 0.063 0.000 1.080 88 L CA 0.839 55.625 54.840 -0.090 0.000 0.759 88 L CB -0.489 41.442 42.059 -0.215 0.000 0.914 88 L HN 0.157 nan 8.230 nan 0.000 0.439 89 V N 0.020 119.953 119.914 0.031 0.000 2.255 89 V HA -0.351 3.769 4.120 0.000 0.000 0.247 89 V C 2.135 178.271 176.094 0.069 0.000 1.051 89 V CA 2.066 64.389 62.300 0.038 0.000 1.018 89 V CB -0.484 31.328 31.823 -0.018 0.000 0.641 89 V HN 0.481 nan 8.190 nan 0.000 0.445 90 D N -0.990 119.449 120.400 0.065 0.000 2.178 90 D HA -0.188 4.452 4.640 0.000 0.000 0.201 90 D C 1.928 178.279 176.300 0.084 0.000 0.980 90 D CA 1.427 55.464 54.000 0.061 0.000 0.842 90 D CB -0.111 40.721 40.800 0.053 0.000 0.948 90 D HN 0.519 nan 8.370 nan 0.000 0.472 91 F N 1.737 121.675 119.950 -0.020 0.000 2.146 91 F HA -0.085 4.442 4.527 0.000 0.000 0.298 91 F C 2.271 178.063 175.800 -0.013 0.000 1.096 91 F CA 1.335 59.320 58.000 -0.026 0.000 1.275 91 F CB -0.025 38.935 39.000 -0.066 0.000 1.008 91 F HN -0.112 nan 8.300 nan 0.000 0.480 92 A N 0.583 123.510 122.820 0.179 0.000 1.930 92 A HA -0.146 4.174 4.320 0.000 0.000 0.217 92 A C 2.307 179.888 177.584 -0.004 0.000 1.175 92 A CA 1.500 53.609 52.037 0.121 0.000 0.627 92 A CB -0.655 18.520 19.000 0.293 0.000 0.815 92 A HN 0.443 nan 8.150 nan 0.000 0.443 93 R N -0.838 119.661 120.500 -0.001 0.000 2.075 93 R HA 0.003 4.343 4.340 0.000 0.000 0.232 93 R C 1.924 178.180 176.300 -0.073 0.000 1.126 93 R CA 1.535 57.623 56.100 -0.020 0.000 0.963 93 R CB -0.402 29.893 30.300 -0.008 0.000 0.858 93 R HN 0.546 nan 8.270 nan 0.000 0.435 94 I N -0.049 120.443 120.570 -0.130 0.000 2.394 94 I HA -0.245 3.925 4.170 0.000 0.000 0.251 94 I C 2.442 178.420 176.117 -0.231 0.000 1.136 94 I CA 1.000 62.198 61.300 -0.170 0.000 1.425 94 I CB -0.109 37.774 38.000 -0.196 0.000 1.079 94 I HN 0.103 nan 8.210 nan 0.000 0.425 95 S N 0.043 115.537 115.700 -0.344 0.000 2.387 95 S HA -0.083 4.387 4.470 0.000 0.000 0.226 95 S C 2.222 176.732 174.600 -0.150 0.000 1.026 95 S CA 1.177 59.183 58.200 -0.322 0.000 0.972 95 S CB -0.151 62.787 63.200 -0.437 0.000 0.814 95 S HN 0.476 nan 8.310 nan 0.000 0.477 96 A N 1.204 123.964 122.820 -0.100 0.000 1.877 96 A HA -0.115 4.205 4.320 0.000 0.000 0.216 96 A C 2.139 179.712 177.584 -0.019 0.000 1.186 96 A CA 1.453 53.469 52.037 -0.035 0.000 0.620 96 A CB -0.738 18.263 19.000 0.002 0.000 0.822 96 A HN 0.469 nan 8.150 nan 0.000 0.443 97 Q N -0.358 119.422 119.800 -0.034 0.000 2.170 97 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 97 Q C 2.045 178.026 176.000 -0.032 0.000 0.976 97 Q CA 1.806 57.594 55.803 -0.023 0.000 0.858 97 Q CB -0.508 28.211 28.738 -0.031 0.000 0.907 97 Q HN 0.832 nan 8.270 nan 0.000 0.433 98 Q N 0.152 119.917 119.800 -0.058 0.000 2.119 98 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 98 Q C 1.917 177.898 176.000 -0.031 0.000 0.972 98 Q CA 1.114 56.882 55.803 -0.059 0.000 0.847 98 Q CB 0.047 28.735 28.738 -0.082 0.000 0.903 98 Q HN 0.428 nan 8.270 nan 0.000 0.433 99 E N 0.335 120.541 120.200 0.011 0.000 2.150 99 E HA -0.167 4.183 4.350 0.000 0.000 0.193 99 E C 1.514 178.194 176.600 0.133 0.000 0.985 99 E CA 0.761 57.228 56.400 0.112 0.000 0.814 99 E CB 0.239 30.009 29.700 0.116 0.000 0.752 99 E HN 0.201 nan 8.360 nan 0.000 0.466 100 K N -0.096 120.344 120.400 0.066 0.000 2.103 100 K HA -0.055 4.265 4.320 0.000 0.000 0.204 100 K C 2.059 178.676 176.600 0.029 0.000 1.052 100 K CA 0.852 57.178 56.287 0.065 0.000 0.945 100 K CB 0.193 32.723 32.500 0.050 0.000 0.722 100 K HN 0.037 nan 8.250 nan 0.000 0.443 101 V N 1.354 121.261 119.914 -0.012 0.000 2.548 101 V HA -0.179 3.941 4.120 0.000 0.000 0.249 101 V C 1.986 178.019 176.094 -0.101 0.000 1.055 101 V CA 1.891 64.165 62.300 -0.044 0.000 1.065 101 V CB -0.442 31.352 31.823 -0.048 0.000 0.681 101 V HN 0.380 nan 8.190 nan 0.000 0.462 102 T N -0.793 113.652 114.554 -0.181 0.000 2.851 102 T HA -0.093 4.257 4.350 0.000 0.000 0.262 102 T C 1.361 175.763 174.700 -0.496 0.000 1.043 102 T CA 1.523 63.366 62.100 -0.428 0.000 1.140 102 T CB -0.219 68.203 68.868 -0.743 0.000 0.872 102 T HN 0.580 nan 8.240 nan 0.000 0.446 103 Y N -0.262 120.030 120.300 -0.013 0.000 2.527 103 Y HA 0.497 5.047 4.550 -0.000 0.000 0.247 103 Y C 1.780 177.675 175.900 -0.009 0.000 1.138 103 Y CA -0.505 57.588 58.100 -0.012 0.000 1.228 103 Y CB 0.301 38.753 38.460 -0.015 0.000 1.252 103 Y HN 0.260 nan 8.280 nan 0.000 0.531 104 G N 1.338 110.208 108.800 0.117 0.000 2.168 104 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 104 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 104 G C 0.047 174.991 174.900 0.073 0.000 0.977 104 G CA 0.519 45.664 45.100 0.075 0.000 0.659 104 G HN 0.788 nan 8.290 nan 0.000 0.533 105 S N -1.991 113.764 115.700 0.093 0.000 2.606 105 S HA 0.476 4.946 4.470 0.000 0.000 0.290 105 S C -0.910 173.716 174.600 0.044 0.000 1.103 105 S CA -0.611 57.621 58.200 0.054 0.000 0.870 105 S CB 1.294 64.504 63.200 0.017 0.000 1.077 105 S HN 1.090 nan 8.310 nan 0.000 0.448 106 L N 3.751 124.990 121.223 0.028 0.000 2.334 106 L HA 0.389 4.729 4.340 0.000 0.000 0.286 106 L C 0.747 177.599 176.870 -0.029 0.000 1.108 106 L CA -0.338 54.508 54.840 0.010 0.000 0.875 106 L CB 0.602 42.683 42.059 0.037 0.000 1.246 106 L HN 0.816 nan 8.230 nan 0.000 0.439 107 V N 3.231 123.105 119.914 -0.067 0.000 2.346 107 V HA -0.016 4.104 4.120 0.000 0.000 0.244 107 V C 0.834 176.892 176.094 -0.061 0.000 1.037 107 V CA 1.014 63.267 62.300 -0.079 0.000 1.029 107 V CB -0.329 31.423 31.823 -0.118 0.000 0.663 107 V HN 0.719 nan 8.190 nan 0.000 0.454 108 N N -0.438 118.221 118.700 -0.069 0.000 2.442 108 N HA 0.370 5.110 4.740 0.000 0.000 0.274 108 N C 0.396 175.873 175.510 -0.055 0.000 1.002 108 N CA -0.246 52.778 53.050 -0.043 0.000 0.910 108 N CB 1.826 40.281 38.487 -0.053 0.000 1.244 108 N HN 0.113 nan 8.380 nan 0.000 0.492 109 I N 1.830 122.390 120.570 -0.016 0.000 2.493 109 I HA -0.193 3.977 4.170 0.000 0.000 0.254 109 I C 2.040 177.998 176.117 -0.264 0.000 1.160 109 I CA 0.759 62.023 61.300 -0.061 0.000 1.445 109 I CB 0.088 38.133 38.000 0.076 0.000 1.086 109 I HN 0.668 nan 8.210 nan 0.000 0.433 110 E N 1.396 121.443 120.200 -0.255 0.000 2.187 110 E HA -0.287 4.063 4.350 0.000 0.000 0.199 110 E C 1.666 178.033 176.600 -0.387 0.000 1.004 110 E CA 1.941 58.037 56.400 -0.505 0.000 0.813 110 E CB 0.028 29.647 29.700 -0.135 0.000 0.736 110 E HN 0.535 nan 8.360 nan 0.000 0.468 111 N N -0.309 118.250 118.700 -0.234 0.000 2.300 111 N HA -0.075 4.665 4.740 0.000 0.000 0.179 111 N C 1.532 176.925 175.510 -0.196 0.000 1.016 111 N CA 0.596 53.537 53.050 -0.181 0.000 0.876 111 N CB -0.091 38.325 38.487 -0.118 0.000 0.979 111 N HN 0.109 nan 8.380 nan 0.000 0.432 112 L N 0.703 121.793 121.223 -0.222 0.000 2.012 112 L HA -0.108 4.232 4.340 0.000 0.000 0.210 112 L C 1.693 178.334 176.870 -0.382 0.000 1.073 112 L CA 1.535 56.230 54.840 -0.243 0.000 0.748 112 L CB -0.614 41.314 42.059 -0.218 0.000 0.891 112 L HN -0.021 nan 8.230 nan 0.000 0.431 113 V N -0.180 119.378 119.914 -0.594 0.000 2.295 113 V HA -0.310 3.810 4.120 0.000 0.000 0.246 113 V C 2.646 178.504 176.094 -0.393 0.000 1.049 113 V CA 2.125 63.986 62.300 -0.732 0.000 1.024 113 V CB -0.770 30.504 31.823 -0.916 0.000 0.648 113 V HN 0.461 nan 8.190 nan 0.000 0.447 114 K N -0.279 119.932 120.400 -0.316 0.000 2.113 114 K HA -0.201 4.119 4.320 0.000 0.000 0.208 114 K C 2.415 178.959 176.600 -0.093 0.000 1.047 114 K CA 1.576 57.761 56.287 -0.171 0.000 0.928 114 K CB -0.238 32.179 32.500 -0.138 0.000 0.716 114 K HN 0.401 nan 8.250 nan 0.000 0.446 115 R N 0.245 120.699 120.500 -0.077 0.000 2.092 115 R HA -0.080 4.260 4.340 0.000 0.000 0.231 115 R C 2.289 178.658 176.300 0.115 0.000 1.119 115 R CA 1.021 57.139 56.100 0.030 0.000 0.970 115 R CB -0.215 30.106 30.300 0.034 0.000 0.864 115 R HN 0.025 nan 8.270 nan 0.000 0.440 116 V N 0.849 120.794 119.914 0.052 0.000 2.307 116 V HA -0.194 3.926 4.120 0.000 0.000 0.245 116 V C 2.444 178.483 176.094 -0.092 0.000 1.045 116 V CA 1.901 64.229 62.300 0.047 0.000 1.024 116 V CB -0.685 31.155 31.823 0.028 0.000 0.651 116 V HN 0.365 nan 8.190 nan 0.000 0.449 117 A N -0.132 122.640 122.820 -0.079 0.000 1.978 117 A HA -0.272 4.048 4.320 0.000 0.000 0.220 117 A C 1.942 179.504 177.584 -0.036 0.000 1.170 117 A CA 2.144 54.148 52.037 -0.055 0.000 0.636 117 A CB -0.626 18.348 19.000 -0.043 0.000 0.810 117 A HN 0.539 nan 8.150 nan 0.000 0.448 118 D N -1.074 119.311 120.400 -0.024 0.000 2.117 118 D HA -0.135 4.505 4.640 0.000 0.000 0.198 118 D C 2.091 178.398 176.300 0.011 0.000 0.982 118 D CA 1.641 55.649 54.000 0.012 0.000 0.828 118 D CB -0.316 40.504 40.800 0.032 0.000 0.967 118 D HN 0.541 nan 8.370 nan 0.000 0.464 119 Q N -0.079 119.675 119.800 -0.077 0.000 2.096 119 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 119 Q C 1.997 177.933 176.000 -0.107 0.000 0.982 119 Q CA 1.374 57.070 55.803 -0.177 0.000 0.850 119 Q CB -0.159 28.198 28.738 -0.635 0.000 0.901 119 Q HN 0.293 nan 8.270 nan 0.000 0.422 120 M N -0.487 119.028 119.600 -0.141 0.000 2.254 120 M HA -0.126 4.354 4.480 0.000 0.000 0.265 120 M C 2.194 178.573 176.300 0.131 0.000 1.066 120 M CA 1.328 56.614 55.300 -0.022 0.000 1.123 120 M CB -0.181 32.371 32.600 -0.079 0.000 1.388 120 M HN 0.276 nan 8.290 nan 0.000 0.425 121 Q N 0.858 120.717 119.800 0.099 0.000 2.137 121 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 121 Q C 1.786 177.894 176.000 0.180 0.000 0.960 121 Q CA 1.474 57.346 55.803 0.115 0.000 0.847 121 Q CB -0.203 28.581 28.738 0.077 0.000 0.915 121 Q HN 0.586 nan 8.270 nan 0.000 0.448 122 Q N -0.694 119.249 119.800 0.238 0.000 2.181 122 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 122 Q C 0.670 176.921 176.000 0.418 0.000 0.980 122 Q CA 1.185 57.191 55.803 0.338 0.000 0.862 122 Q CB 0.050 28.973 28.738 0.308 0.000 0.905 122 Q HN 0.394 nan 8.270 nan 0.000 0.429 123 Y N -0.524 119.862 120.300 0.142 0.000 2.471 123 Y HA 0.034 4.584 4.550 -0.000 0.000 0.286 123 Y C 1.527 177.465 175.900 0.062 0.000 1.188 123 Y CA 1.037 59.196 58.100 0.098 0.000 1.286 123 Y CB 0.416 38.901 38.460 0.041 0.000 1.072 123 Y HN 0.169 nan 8.280 nan 0.000 0.517 124 T N -4.251 110.409 114.554 0.177 0.000 3.174 124 T HA 0.160 4.510 4.350 0.000 0.000 0.269 124 T C 1.043 175.723 174.700 -0.033 0.000 1.017 124 T CA -0.030 62.101 62.100 0.052 0.000 0.899 124 T CB 0.290 69.177 68.868 0.032 0.000 1.077 124 T HN 0.324 nan 8.240 nan 0.000 0.552 125 Q N -0.517 119.264 119.800 -0.032 0.000 2.215 125 Q HA 0.335 4.675 4.340 0.000 0.000 0.257 125 Q C -0.994 174.727 176.000 -0.464 0.000 0.792 125 Q CA -0.290 55.361 55.803 -0.253 0.000 0.958 125 Q CB 0.841 29.381 28.738 -0.329 0.000 1.158 125 Q HN 0.649 nan 8.270 nan 0.000 0.490 126 Y N -0.333 119.922 120.300 -0.075 0.000 2.360 126 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 126 Y C 0.796 176.633 175.900 -0.106 0.000 1.039 126 Y CA -0.779 57.265 58.100 -0.094 0.000 1.109 126 Y CB 1.566 39.951 38.460 -0.125 0.000 1.201 126 Y HN 0.015 nan 8.280 nan 0.000 0.458 127 G N 0.337 109.159 108.800 0.036 0.000 2.594 127 G HA2 0.388 4.348 3.960 0.000 0.000 0.243 127 G HA3 0.388 4.348 3.960 0.000 0.000 0.243 127 G C 0.868 175.764 174.900 -0.008 0.000 1.229 127 G CA 0.061 45.160 45.100 -0.001 0.000 0.843 127 G HN 1.282 nan 8.290 nan 0.000 0.578 128 G N -1.711 107.072 108.800 -0.029 0.000 2.176 128 G HA2 -0.024 3.936 3.960 0.000 0.000 0.253 128 G HA3 -0.024 3.936 3.960 0.000 0.000 0.253 128 G C 0.255 175.106 174.900 -0.082 0.000 0.979 128 G CA 0.867 45.940 45.100 -0.045 0.000 0.641 128 G HN 1.960 nan 8.290 nan 0.000 0.530 129 V N -1.883 117.968 119.914 -0.106 0.000 2.876 129 V HA 0.910 5.030 4.120 0.000 0.000 0.312 129 V C 0.123 176.179 176.094 -0.063 0.000 1.085 129 V CA -0.933 61.278 62.300 -0.148 0.000 0.945 129 V CB 1.704 33.273 31.823 -0.424 0.000 1.017 129 V HN 0.829 nan 8.190 nan 0.000 0.428 130 R N 1.970 122.457 120.500 -0.022 0.000 2.486 130 R HA 0.758 5.098 4.340 0.000 0.000 0.286 130 R C -2.815 173.507 176.300 0.038 0.000 0.999 130 R CA -1.682 54.422 56.100 0.007 0.000 0.993 130 R CB 0.926 31.225 30.300 -0.002 0.000 1.084 130 R HN 0.477 nan 8.270 nan 0.000 0.487 131 P HA -0.066 nan 4.420 nan 0.000 0.269 131 P C -1.152 176.140 177.300 -0.013 0.000 1.217 131 P CA 0.073 63.217 63.100 0.074 0.000 0.783 131 P CB 0.196 31.947 31.700 0.085 0.000 0.898 132 Y N -0.055 120.245 120.300 -0.001 0.000 2.402 132 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 132 Y C 1.820 177.715 175.900 -0.008 0.000 1.076 132 Y CA 0.292 58.367 58.100 -0.041 0.000 1.299 132 Y CB 0.060 38.450 38.460 -0.115 0.000 1.197 132 Y HN 0.388 nan 8.280 nan 0.000 0.517 133 G N 3.512 112.389 108.800 0.129 0.000 3.541 133 G HA2 0.420 4.380 3.960 0.000 0.000 0.253 133 G HA3 0.420 4.380 3.960 0.000 0.000 0.253 133 G C -0.869 174.077 174.900 0.077 0.000 1.017 133 G CA -0.088 45.065 45.100 0.089 0.000 1.832 133 G HN 0.405 nan 8.290 nan 0.000 0.649 134 V N -0.325 119.637 119.914 0.081 0.000 2.971 134 V HA 0.575 4.695 4.120 0.000 0.000 0.309 134 V C -0.217 175.895 176.094 0.030 0.000 1.130 134 V CA -0.814 61.512 62.300 0.042 0.000 0.964 134 V CB 2.202 34.041 31.823 0.027 0.000 1.029 134 V HN 0.283 nan 8.190 nan 0.000 0.427 135 S N 2.772 118.479 115.700 0.011 0.000 2.578 135 S HA 0.917 5.387 4.470 0.000 0.000 0.301 135 S C -0.960 173.628 174.600 -0.020 0.000 1.091 135 S CA -0.466 57.740 58.200 0.010 0.000 1.032 135 S CB 1.467 64.671 63.200 0.007 0.000 1.064 135 S HN 0.462 nan 8.310 nan 0.000 0.508 136 L N 2.091 123.311 121.223 -0.004 0.000 2.371 136 L HA 0.657 4.997 4.340 0.000 0.000 0.262 136 L C -0.873 175.966 176.870 -0.052 0.000 1.006 136 L CA -0.382 54.402 54.840 -0.094 0.000 0.818 136 L CB 1.386 43.348 42.059 -0.162 0.000 1.354 136 L HN 0.526 nan 8.230 nan 0.000 0.415 137 I N 1.304 121.776 120.570 -0.163 0.000 2.433 137 I HA 0.431 4.601 4.170 0.000 0.000 0.292 137 I C -1.195 174.816 176.117 -0.175 0.000 1.001 137 I CA -0.289 60.979 61.300 -0.055 0.000 1.119 137 I CB 1.525 39.490 38.000 -0.057 0.000 1.289 137 I HN 0.336 nan 8.210 nan 0.000 0.438 138 F N 4.534 124.565 119.950 0.136 0.000 2.444 138 F HA 0.708 5.235 4.527 -0.000 0.000 0.342 138 F C 0.294 176.219 175.800 0.208 0.000 1.121 138 F CA -0.477 57.615 58.000 0.153 0.000 0.997 138 F CB 1.928 41.026 39.000 0.163 0.000 1.130 138 F HN 0.432 nan 8.300 nan 0.000 0.454 139 A N 2.474 125.489 122.820 0.325 0.000 2.422 139 A HA 0.957 5.277 4.320 0.000 0.000 0.302 139 A C -0.419 177.397 177.584 0.387 0.000 1.041 139 A CA -0.200 52.019 52.037 0.303 0.000 0.708 139 A CB 1.508 20.650 19.000 0.237 0.000 1.257 139 A HN 1.090 nan 8.150 nan 0.000 0.414 140 G N 0.349 109.327 108.800 0.297 0.000 2.322 140 G HA2 0.499 4.459 3.960 0.000 0.000 0.295 140 G HA3 0.499 4.459 3.960 0.000 0.000 0.295 140 G C -1.665 173.318 174.900 0.138 0.000 1.369 140 G CA -0.650 44.621 45.100 0.285 0.000 0.821 140 G HN 0.688 nan 8.290 nan 0.000 0.536 141 I N 1.426 122.064 120.570 0.112 0.000 2.562 141 I HA 0.628 4.798 4.170 0.000 0.000 0.301 141 I C -0.639 175.494 176.117 0.026 0.000 1.003 141 I CA -0.508 60.812 61.300 0.033 0.000 1.127 141 I CB 1.488 39.480 38.000 -0.013 0.000 1.304 141 I HN 0.865 nan 8.210 nan 0.000 0.446 142 D N 3.136 123.532 120.400 -0.007 0.000 2.825 142 D HA 0.138 4.778 4.640 0.000 0.000 0.327 142 D C 0.080 176.351 176.300 -0.048 0.000 1.277 142 D CA -0.489 53.493 54.000 -0.031 0.000 0.950 142 D CB 0.710 41.517 40.800 0.010 0.000 1.438 142 D HN 0.313 nan 8.370 nan 0.000 0.526 143 Q N -0.672 119.096 119.800 -0.052 0.000 2.439 143 Q HA 0.025 4.365 4.340 0.000 0.000 0.211 143 Q C 1.506 177.485 176.000 -0.036 0.000 0.978 143 Q CA 0.854 56.626 55.803 -0.052 0.000 0.897 143 Q CB -0.034 28.671 28.738 -0.054 0.000 0.956 143 Q HN 0.484 nan 8.270 nan 0.000 0.483 144 I N -0.867 119.690 120.570 -0.022 0.000 2.584 144 I HA 0.000 4.170 4.170 0.000 0.000 0.255 144 I C 1.285 177.390 176.117 -0.020 0.000 1.145 144 I CA 1.125 62.416 61.300 -0.014 0.000 1.462 144 I CB 0.206 38.209 38.000 0.004 0.000 1.102 144 I HN 0.205 nan 8.210 nan 0.000 0.433 145 G N -0.844 107.943 108.800 -0.022 0.000 2.332 145 G HA2 0.090 4.050 3.960 0.000 0.000 0.265 145 G HA3 0.090 4.050 3.960 0.000 0.000 0.265 145 G C -3.046 171.832 174.900 -0.035 0.000 1.329 145 G CA -0.958 44.121 45.100 -0.036 0.000 0.949 145 G HN -0.224 nan 8.290 nan 0.000 0.476 146 P HA 0.536 nan 4.420 nan 0.000 0.275 146 P C -0.750 176.526 177.300 -0.040 0.000 1.227 146 P CA -0.148 62.911 63.100 -0.068 0.000 0.781 146 P CB 0.736 32.347 31.700 -0.149 0.000 0.906 147 R N 2.304 122.808 120.500 0.007 0.000 2.628 147 R HA 0.677 5.017 4.340 0.000 0.000 0.288 147 R C -1.259 175.046 176.300 0.009 0.000 0.980 147 R CA -1.015 55.084 56.100 -0.002 0.000 0.891 147 R CB 1.479 31.899 30.300 0.201 0.000 1.188 147 R HN 0.394 nan 8.270 nan 0.000 0.450 148 L N 2.752 123.868 121.223 -0.178 0.000 2.439 148 L HA 0.599 4.939 4.340 0.000 0.000 0.270 148 L C -1.685 175.066 176.870 -0.198 0.000 0.972 148 L CA -0.319 54.489 54.840 -0.053 0.000 0.836 148 L CB 1.172 43.219 42.059 -0.019 0.000 1.255 148 L HN 0.522 nan 8.230 nan 0.000 0.404 149 F N 2.418 122.499 119.950 0.218 0.000 2.593 149 F HA 0.648 5.175 4.527 -0.000 0.000 0.320 149 F C -0.315 175.655 175.800 0.283 0.000 1.060 149 F CA -0.464 57.691 58.000 0.258 0.000 0.940 149 F CB 2.097 41.218 39.000 0.200 0.000 1.268 149 F HN 0.615 nan 8.300 nan 0.000 0.475 150 D N -0.154 120.565 120.400 0.533 0.000 2.531 150 D HA 0.598 5.238 4.640 0.000 0.000 0.244 150 D C -1.549 174.945 176.300 0.324 0.000 1.090 150 D CA -0.664 53.547 54.000 0.352 0.000 0.989 150 D CB 1.885 42.768 40.800 0.139 0.000 1.433 150 D HN 0.665 nan 8.370 nan 0.000 0.492 151 C N 1.463 120.900 119.300 0.228 0.000 3.006 151 C HA 0.661 5.121 4.460 0.000 0.000 0.359 151 C C -1.928 173.130 174.990 0.114 0.000 1.103 151 C CA -0.337 58.787 59.018 0.176 0.000 1.286 151 C CB 0.724 28.600 27.740 0.226 0.000 1.694 151 C HN 0.799 nan 8.230 nan 0.000 0.511 152 D N 4.076 124.528 120.400 0.087 0.000 2.533 152 D HA 0.504 5.144 4.640 0.000 0.000 0.247 152 D C -2.370 173.965 176.300 0.058 0.000 1.056 152 D CA -1.271 52.769 54.000 0.066 0.000 1.054 152 D CB 1.158 41.998 40.800 0.067 0.000 1.400 152 D HN 0.175 nan 8.370 nan 0.000 0.533 153 P HA -0.063 nan 4.420 nan 0.000 0.218 153 P C 1.070 178.416 177.300 0.076 0.000 1.146 153 P CA 2.323 65.471 63.100 0.080 0.000 0.813 153 P CB 0.021 31.770 31.700 0.081 0.000 0.778 154 A N -1.118 121.736 122.820 0.056 0.000 2.067 154 A HA 0.337 4.657 4.320 0.000 0.000 0.217 154 A C 1.692 179.304 177.584 0.048 0.000 1.156 154 A CA 1.180 53.243 52.037 0.044 0.000 0.683 154 A CB -1.129 17.887 19.000 0.028 0.000 0.808 154 A HN 0.259 nan 8.150 nan 0.000 0.455 155 G N -1.740 107.088 108.800 0.046 0.000 2.131 155 G HA2 -0.151 3.809 3.960 0.000 0.000 0.201 155 G HA3 -0.151 3.809 3.960 0.000 0.000 0.201 155 G C 0.142 175.064 174.900 0.037 0.000 1.000 155 G CA 0.157 45.278 45.100 0.035 0.000 0.680 155 G HN 0.550 nan 8.290 nan 0.000 0.514 156 T N 1.182 115.767 114.554 0.052 0.000 2.767 156 T HA 0.633 4.983 4.350 0.000 0.000 0.288 156 T C 0.617 175.369 174.700 0.087 0.000 0.963 156 T CA -0.049 62.087 62.100 0.060 0.000 1.019 156 T CB 1.336 70.241 68.868 0.062 0.000 0.923 156 T HN 0.318 nan 8.240 nan 0.000 0.468 157 I N 3.762 124.383 120.570 0.084 0.000 2.460 157 I HA 0.456 4.626 4.170 0.000 0.000 0.298 157 I C -0.143 176.062 176.117 0.147 0.000 0.989 157 I CA -0.861 60.519 61.300 0.133 0.000 1.173 157 I CB 1.748 39.802 38.000 0.089 0.000 1.338 157 I HN 0.568 nan 8.210 nan 0.000 0.456 158 N N 3.286 122.120 118.700 0.223 0.000 2.264 158 N HA 0.255 4.995 4.740 0.000 0.000 0.288 158 N C -1.383 174.152 175.510 0.042 0.000 1.094 158 N CA -0.818 52.247 53.050 0.024 0.000 0.817 158 N CB 2.242 40.614 38.487 -0.192 0.000 1.604 158 N HN 0.526 nan 8.380 nan 0.000 0.473 159 E N 1.497 121.568 120.200 -0.215 0.000 2.249 159 E HA 0.324 4.674 4.350 0.000 0.000 0.280 159 E C -1.182 175.121 176.600 -0.495 0.000 1.016 159 E CA -0.301 55.819 56.400 -0.466 0.000 0.830 159 E CB 0.724 30.066 29.700 -0.597 0.000 1.081 159 E HN 0.448 nan 8.360 nan 0.000 0.395 160 Y N 2.000 122.148 120.300 -0.252 0.000 2.598 160 Y HA 0.278 4.828 4.550 -0.000 0.000 0.340 160 Y C 0.939 176.725 175.900 -0.190 0.000 1.038 160 Y CA -0.757 57.239 58.100 -0.173 0.000 1.100 160 Y CB 1.668 40.050 38.460 -0.130 0.000 1.281 160 Y HN 0.458 nan 8.280 nan 0.000 0.488 161 K N 1.002 121.395 120.400 -0.012 0.000 2.168 161 K HA 0.459 4.779 4.320 0.000 0.000 0.201 161 K C -0.192 176.234 176.600 -0.292 0.000 1.049 161 K CA 0.808 57.022 56.287 -0.123 0.000 0.974 161 K CB 0.431 32.852 32.500 -0.132 0.000 0.792 161 K HN 0.583 nan 8.250 nan 0.000 0.463 162 A N 0.286 122.910 122.820 -0.326 0.000 2.515 162 A HA 0.617 4.937 4.320 0.000 0.000 0.298 162 A C -0.904 176.560 177.584 -0.200 0.000 1.059 162 A CA -0.491 51.362 52.037 -0.306 0.000 0.698 162 A CB 2.088 20.776 19.000 -0.521 0.000 1.289 162 A HN -0.028 nan 8.150 nan 0.000 0.404 163 T N -0.659 113.744 114.554 -0.251 0.000 2.769 163 T HA 0.768 5.118 4.350 0.000 0.000 0.306 163 T C -1.088 173.453 174.700 -0.265 0.000 1.400 163 T CA 0.410 62.265 62.100 -0.409 0.000 1.007 163 T CB 1.560 69.823 68.868 -1.008 0.000 1.392 163 T HN 2.149 nan 8.240 nan 0.000 0.500 164 A N 1.596 124.267 122.820 -0.248 0.000 2.485 164 A HA 0.982 5.302 4.320 0.000 0.000 0.292 164 A C -1.085 176.411 177.584 -0.146 0.000 1.147 164 A CA -0.864 51.078 52.037 -0.159 0.000 0.750 164 A CB 1.063 20.000 19.000 -0.105 0.000 1.331 164 A HN 1.165 nan 8.150 nan 0.000 0.419 165 I N -2.824 117.684 120.570 -0.103 0.000 2.994 165 I HA 0.917 5.087 4.170 0.000 0.000 0.306 165 I C 0.142 176.224 176.117 -0.057 0.000 1.195 165 I CA -0.256 60.998 61.300 -0.076 0.000 1.001 165 I CB 2.066 40.023 38.000 -0.072 0.000 1.244 165 I HN 1.967 nan 8.210 nan 0.000 0.437 166 G N 2.866 111.642 108.800 -0.039 0.000 2.409 166 G HA2 -0.110 3.850 3.960 0.000 0.000 0.421 166 G HA3 -0.110 3.850 3.960 0.000 0.000 0.421 166 G C 0.276 175.163 174.900 -0.022 0.000 1.259 166 G CA 0.017 45.099 45.100 -0.031 0.000 1.011 166 G HN 1.356 nan 8.290 nan 0.000 0.497 167 S N -0.746 114.942 115.700 -0.020 0.000 2.348 167 S HA 0.111 4.581 4.470 0.000 0.000 0.221 167 S C 2.314 176.906 174.600 -0.014 0.000 1.033 167 S CA 2.195 60.387 58.200 -0.013 0.000 1.010 167 S CB -0.607 62.586 63.200 -0.013 0.000 0.891 167 S HN 2.190 nan 8.310 nan 0.000 0.442 168 G N 1.513 110.300 108.800 -0.022 0.000 3.279 168 G HA2 0.106 4.066 3.960 0.000 0.000 0.230 168 G HA3 0.106 4.066 3.960 0.000 0.000 0.230 168 G C 0.960 175.845 174.900 -0.025 0.000 1.230 168 G CA -0.089 44.998 45.100 -0.023 0.000 0.891 168 G HN 0.525 nan 8.290 nan 0.000 0.518 169 K N 0.682 121.068 120.400 -0.024 0.000 2.044 169 K HA -0.161 4.159 4.320 0.000 0.000 0.210 169 K C 1.490 178.082 176.600 -0.013 0.000 1.049 169 K CA 1.751 58.020 56.287 -0.029 0.000 0.927 169 K CB -0.058 32.424 32.500 -0.028 0.000 0.713 169 K HN 0.167 nan 8.250 nan 0.000 0.443 170 D N 0.223 120.624 120.400 0.002 0.000 2.123 170 D HA -0.086 4.554 4.640 0.000 0.000 0.200 170 D C 1.876 178.196 176.300 0.033 0.000 0.976 170 D CA 1.257 55.268 54.000 0.018 0.000 0.831 170 D CB -0.280 40.532 40.800 0.021 0.000 0.974 170 D HN 0.360 nan 8.370 nan 0.000 0.469 171 A N 0.831 123.669 122.820 0.029 0.000 1.908 171 A HA -0.171 4.149 4.320 0.000 0.000 0.218 171 A C 2.526 180.153 177.584 0.071 0.000 1.181 171 A CA 1.528 53.593 52.037 0.047 0.000 0.627 171 A CB -0.753 18.261 19.000 0.022 0.000 0.818 171 A HN 0.163 nan 8.150 nan 0.000 0.445 172 V N -0.755 119.176 119.914 0.028 0.000 2.379 172 V HA -0.161 3.959 4.120 0.000 0.000 0.245 172 V C 2.508 178.651 176.094 0.081 0.000 1.044 172 V CA 1.716 64.031 62.300 0.025 0.000 1.036 172 V CB -0.578 31.222 31.823 -0.038 0.000 0.664 172 V HN 0.353 nan 8.190 nan 0.000 0.453 173 V N -0.324 119.616 119.914 0.043 0.000 2.515 173 V HA -0.212 3.908 4.120 0.000 0.000 0.250 173 V C 2.656 178.797 176.094 0.078 0.000 1.058 173 V CA 2.157 64.481 62.300 0.040 0.000 1.064 173 V CB -0.427 31.402 31.823 0.010 0.000 0.675 173 V HN 0.606 nan 8.190 nan 0.000 0.461 174 S N -0.387 115.367 115.700 0.090 0.000 2.368 174 S HA -0.213 4.257 4.470 0.000 0.000 0.225 174 S C 1.906 176.582 174.600 0.126 0.000 1.030 174 S CA 1.850 60.105 58.200 0.093 0.000 0.999 174 S CB -0.384 62.867 63.200 0.085 0.000 0.844 174 S HN 0.594 nan 8.310 nan 0.000 0.459 175 F N 1.698 121.659 119.950 0.019 0.000 2.206 175 F HA 0.199 4.726 4.527 -0.000 0.000 0.298 175 F C 1.712 177.540 175.800 0.047 0.000 1.090 175 F CA 1.122 59.140 58.000 0.029 0.000 1.323 175 F CB -0.240 38.773 39.000 0.023 0.000 1.028 175 F HN 0.181 nan 8.300 nan 0.000 0.492 176 L N -0.173 121.252 121.223 0.336 0.000 2.240 176 L HA -0.106 4.234 4.340 0.000 0.000 0.211 176 L C 2.240 179.193 176.870 0.139 0.000 1.106 176 L CA 1.148 56.145 54.840 0.261 0.000 0.793 176 L CB -0.663 41.512 42.059 0.194 0.000 0.927 176 L HN 0.095 nan 8.230 nan 0.000 0.446 177 E N 0.521 120.772 120.200 0.086 0.000 2.209 177 E HA -0.210 4.140 4.350 0.000 0.000 0.196 177 E C 2.215 178.828 176.600 0.023 0.000 0.993 177 E CA 1.266 57.700 56.400 0.057 0.000 0.819 177 E CB 0.187 29.914 29.700 0.044 0.000 0.745 177 E HN 0.323 nan 8.360 nan 0.000 0.477 178 R N -0.765 119.710 120.500 -0.043 0.000 2.146 178 R HA 0.106 4.446 4.340 0.000 0.000 0.206 178 R C 1.651 177.877 176.300 -0.124 0.000 1.049 178 R CA 0.873 56.911 56.100 -0.102 0.000 1.029 178 R CB 0.263 30.454 30.300 -0.181 0.000 0.949 178 R HN 0.133 nan 8.270 nan 0.000 0.471 179 E N -0.116 119.989 120.200 -0.159 0.000 2.413 179 E HA -0.015 4.335 4.350 0.000 0.000 0.203 179 E C -0.180 176.435 176.600 0.025 0.000 0.957 179 E CA -0.126 56.200 56.400 -0.124 0.000 0.950 179 E CB 0.118 29.665 29.700 -0.255 0.000 0.957 179 E HN 0.139 nan 8.360 nan 0.000 0.497 180 Y N 3.015 123.317 120.300 0.003 0.000 2.620 180 Y HA 0.011 4.561 4.550 0.000 0.000 0.330 180 Y C 0.004 175.924 175.900 0.034 0.000 1.186 180 Y CA 0.525 58.654 58.100 0.047 0.000 1.467 180 Y CB 0.401 38.902 38.460 0.068 0.000 1.262 180 Y HN -0.321 nan 8.280 nan 0.000 0.550 181 K N 5.819 125.791 120.400 -0.714 0.000 2.316 181 K HA 0.235 4.555 4.320 0.000 0.000 0.251 181 K C -0.805 175.296 176.600 -0.832 0.000 0.934 181 K CA -0.894 55.051 56.287 -0.569 0.000 0.802 181 K CB 1.546 33.886 32.500 -0.266 0.000 1.171 181 K HN 0.726 nan 8.250 nan 0.000 0.426 182 E N 2.035 121.993 120.200 -0.402 0.000 2.398 182 E HA -0.003 4.347 4.350 0.000 0.000 0.263 182 E C -0.235 176.308 176.600 -0.095 0.000 1.046 182 E CA -0.054 56.246 56.400 -0.167 0.000 0.908 182 E CB 0.280 29.985 29.700 0.008 0.000 0.963 182 E HN 0.543 nan 8.360 nan 0.000 0.431 183 N N 0.710 119.416 118.700 0.010 0.000 2.776 183 N HA -0.188 4.552 4.740 0.000 0.000 0.249 183 N C -0.333 175.214 175.510 0.063 0.000 1.111 183 N CA 0.529 53.615 53.050 0.060 0.000 0.711 183 N CB -1.520 36.987 38.487 0.033 0.000 1.065 183 N HN 0.438 nan 8.380 nan 0.000 0.556 184 L N 0.320 121.572 121.223 0.048 0.000 2.479 184 L HA 0.215 4.555 4.340 0.000 0.000 0.270 184 L C -1.508 175.409 176.870 0.078 0.000 1.236 184 L CA -1.081 53.776 54.840 0.029 0.000 0.823 184 L CB -0.201 41.849 42.059 -0.015 0.000 1.098 184 L HN -0.169 nan 8.230 nan 0.000 0.500 185 P HA 0.044 nan 4.420 nan 0.000 0.274 185 P C 0.312 177.479 177.300 -0.221 0.000 1.237 185 P CA -0.355 62.736 63.100 -0.014 0.000 0.793 185 P CB 0.662 32.359 31.700 -0.005 0.000 0.977 186 E N 1.905 121.871 120.200 -0.391 0.000 2.049 186 E HA -0.308 4.042 4.350 0.000 0.000 0.198 186 E C 1.695 178.091 176.600 -0.340 0.000 1.007 186 E CA 1.710 57.637 56.400 -0.789 0.000 0.809 186 E CB -0.149 29.287 29.700 -0.440 0.000 0.749 186 E HN 0.292 nan 8.360 nan 0.000 0.450 187 K N 0.256 120.605 120.400 -0.085 0.000 2.160 187 K HA -0.223 4.097 4.320 0.000 0.000 0.206 187 K C 1.868 178.542 176.600 0.123 0.000 1.047 187 K CA 1.911 58.266 56.287 0.114 0.000 0.930 187 K CB 0.042 32.609 32.500 0.112 0.000 0.720 187 K HN 0.182 nan 8.250 nan 0.000 0.450 188 E N -0.554 119.652 120.200 0.011 0.000 2.122 188 E HA -0.049 4.301 4.350 0.000 0.000 0.190 188 E C 1.940 178.542 176.600 0.003 0.000 0.977 188 E CA 0.617 57.033 56.400 0.027 0.000 0.820 188 E CB -0.002 29.701 29.700 0.006 0.000 0.770 188 E HN 0.417 nan 8.360 nan 0.000 0.462 189 A N 1.009 123.781 122.820 -0.080 0.000 1.892 189 A HA -0.200 4.120 4.320 0.000 0.000 0.218 189 A C 2.469 180.018 177.584 -0.058 0.000 1.188 189 A CA 1.491 53.494 52.037 -0.057 0.000 0.631 189 A CB -0.883 18.023 19.000 -0.157 0.000 0.822 189 A HN 0.134 nan 8.150 nan 0.000 0.447 190 V N -0.345 119.485 119.914 -0.141 0.000 2.392 190 V HA -0.244 3.876 4.120 0.000 0.000 0.249 190 V C 2.726 178.745 176.094 -0.125 0.000 1.059 190 V CA 2.481 64.640 62.300 -0.235 0.000 1.051 190 V CB -1.310 30.222 31.823 -0.484 0.000 0.658 190 V HN 0.632 nan 8.190 nan 0.000 0.455 191 T N 0.494 115.088 114.554 0.066 0.000 2.674 191 T HA -0.179 4.171 4.350 0.000 0.000 0.265 191 T C 1.925 176.675 174.700 0.084 0.000 1.039 191 T CA 1.825 64.020 62.100 0.159 0.000 1.150 191 T CB -0.397 68.588 68.868 0.195 0.000 0.864 191 T HN 0.314 nan 8.240 nan 0.000 0.427 192 L N 1.590 122.867 121.223 0.090 0.000 2.081 192 L HA -0.001 4.339 4.340 0.000 0.000 0.212 192 L C 2.439 179.364 176.870 0.092 0.000 1.080 192 L CA 2.165 57.090 54.840 0.141 0.000 0.754 192 L CB -1.303 40.853 42.059 0.162 0.000 0.893 192 L HN 0.297 nan 8.230 nan 0.000 0.433 193 G N -0.111 108.707 108.800 0.029 0.000 2.433 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 193 G C 1.572 176.410 174.900 -0.104 0.000 1.186 193 G CA 0.908 45.987 45.100 -0.035 0.000 0.779 193 G HN 0.389 nan 8.290 nan 0.000 0.543 194 I N 0.915 121.430 120.570 -0.091 0.000 2.264 194 I HA -0.144 4.026 4.170 0.000 0.000 0.248 194 I C 2.681 178.721 176.117 -0.129 0.000 1.111 194 I CA 1.294 62.541 61.300 -0.089 0.000 1.382 194 I CB -0.702 37.285 38.000 -0.022 0.000 1.060 194 I HN 0.226 nan 8.210 nan 0.000 0.418 195 K N 0.837 121.160 120.400 -0.127 0.000 2.032 195 K HA -0.165 4.155 4.320 0.000 0.000 0.209 195 K C 2.235 178.425 176.600 -0.683 0.000 1.048 195 K CA 1.637 57.781 56.287 -0.238 0.000 0.927 195 K CB -0.211 32.276 32.500 -0.022 0.000 0.712 195 K HN 0.291 nan 8.250 nan 0.000 0.441 196 A N 1.495 123.801 122.820 -0.856 0.000 1.892 196 A HA -0.198 4.122 4.320 0.000 0.000 0.218 196 A C 2.132 179.397 177.584 -0.532 0.000 1.188 196 A CA 1.377 52.779 52.037 -1.058 0.000 0.631 196 A CB -0.596 18.160 19.000 -0.405 0.000 0.822 196 A HN 0.205 nan 8.150 nan 0.000 0.447 197 L N -0.381 120.653 121.223 -0.315 0.000 2.017 197 L HA -0.121 4.219 4.340 0.000 0.000 0.208 197 L C 2.348 179.114 176.870 -0.173 0.000 1.073 197 L CA 2.190 56.915 54.840 -0.192 0.000 0.745 197 L CB -0.481 41.495 42.059 -0.137 0.000 0.894 197 L HN 0.346 nan 8.230 nan 0.000 0.432 198 K N -1.100 119.191 120.400 -0.181 0.000 2.063 198 K HA -0.204 4.116 4.320 0.000 0.000 0.208 198 K C 2.284 178.811 176.600 -0.123 0.000 1.048 198 K CA 1.522 57.734 56.287 -0.124 0.000 0.928 198 K CB -0.414 32.029 32.500 -0.096 0.000 0.713 198 K HN 0.443 nan 8.250 nan 0.000 0.442 199 S N 0.961 116.535 115.700 -0.211 0.000 2.413 199 S HA -0.217 4.253 4.470 0.000 0.000 0.237 199 S C 1.916 176.482 174.600 -0.057 0.000 1.044 199 S CA 2.200 60.324 58.200 -0.127 0.000 1.024 199 S CB -0.350 62.715 63.200 -0.226 0.000 0.829 199 S HN 0.411 nan 8.310 nan 0.000 0.475 200 S N 0.162 115.814 115.700 -0.081 0.000 2.528 200 S HA 0.300 4.770 4.470 0.000 0.000 0.219 200 S C 0.582 175.165 174.600 -0.029 0.000 0.985 200 S CA -0.452 57.722 58.200 -0.043 0.000 0.914 200 S CB -0.583 62.585 63.200 -0.054 0.000 0.776 200 S HN 0.500 nan 8.310 nan 0.000 0.526 201 L N 2.612 123.815 121.223 -0.033 0.000 2.439 201 L HA 0.423 4.763 4.340 0.000 0.000 0.261 201 L C 0.575 177.439 176.870 -0.009 0.000 1.153 201 L CA -0.594 54.233 54.840 -0.021 0.000 0.808 201 L CB 0.430 42.474 42.059 -0.024 0.000 1.126 201 L HN 0.326 nan 8.230 nan 0.000 0.460 202 E N 1.857 122.054 120.200 -0.005 0.000 2.191 202 E HA 0.162 4.512 4.350 0.000 0.000 0.278 202 E C -0.614 175.986 176.600 0.001 0.000 0.972 202 E CA -0.815 55.586 56.400 0.001 0.000 0.804 202 E CB 1.641 31.343 29.700 0.002 0.000 1.110 202 E HN 0.508 nan 8.360 nan 0.000 0.394 203 E N 2.348 122.551 120.200 0.005 0.000 3.730 203 E HA -0.183 4.167 4.350 0.000 0.000 0.210 203 E C 0.516 177.118 176.600 0.004 0.000 2.009 203 E CA 1.235 57.639 56.400 0.005 0.000 0.925 203 E CB -1.507 28.196 29.700 0.005 0.000 0.994 203 E HN 1.039 nan 8.360 nan 0.000 0.339 204 G N 3.612 112.415 108.800 0.005 0.000 2.451 204 G HA2 -0.370 3.590 3.960 0.000 0.000 0.296 204 G HA3 -0.370 3.590 3.960 0.000 0.000 0.296 204 G C 0.159 175.060 174.900 0.001 0.000 0.922 204 G CA 0.898 46.000 45.100 0.004 0.000 1.074 204 G HN 0.643 nan 8.290 nan 0.000 0.509 205 E N -0.326 119.873 120.200 -0.002 0.000 2.266 205 E HA 0.408 4.758 4.350 0.000 0.000 0.277 205 E C 0.394 176.990 176.600 -0.006 0.000 1.018 205 E CA -0.821 55.577 56.400 -0.004 0.000 0.840 205 E CB 0.649 30.345 29.700 -0.006 0.000 1.082 205 E HN 0.260 nan 8.360 nan 0.000 0.395 206 E N 2.440 122.637 120.200 -0.005 0.000 2.415 206 E HA 0.067 4.417 4.350 0.000 0.000 0.262 206 E C -1.094 175.501 176.600 -0.008 0.000 1.038 206 E CA -0.049 56.349 56.400 -0.004 0.000 0.921 206 E CB 0.546 30.244 29.700 -0.002 0.000 0.950 206 E HN 0.316 nan 8.360 nan 0.000 0.438 207 L N 4.565 125.783 121.223 -0.008 0.000 2.301 207 L HA 0.328 4.668 4.340 0.000 0.000 0.278 207 L C -0.517 176.350 176.870 -0.005 0.000 1.022 207 L CA -0.193 54.640 54.840 -0.012 0.000 0.854 207 L CB 0.428 42.475 42.059 -0.019 0.000 1.226 207 L HN 0.384 nan 8.230 nan 0.000 0.429 208 K N 2.979 123.376 120.400 -0.006 0.000 2.149 208 K HA 0.470 4.790 4.320 0.000 0.000 0.245 208 K C 0.167 176.767 176.600 -0.000 0.000 1.024 208 K CA -0.150 56.137 56.287 -0.001 0.000 0.899 208 K CB 0.682 33.181 32.500 -0.002 0.000 1.038 208 K HN 0.735 nan 8.250 nan 0.000 0.496 209 A N 3.544 126.369 122.820 0.008 0.000 2.540 209 A HA 0.058 4.378 4.320 0.000 0.000 0.264 209 A C -1.850 175.732 177.584 -0.004 0.000 1.080 209 A CA -0.630 51.415 52.037 0.013 0.000 0.776 209 A CB -0.823 18.192 19.000 0.024 0.000 1.011 209 A HN 0.350 nan 8.150 nan 0.000 0.514 210 P HA 0.298 nan 4.420 nan 0.000 0.282 210 P C -0.503 176.770 177.300 -0.044 0.000 1.287 210 P CA -0.480 62.596 63.100 -0.041 0.000 0.792 210 P CB 0.704 32.366 31.700 -0.065 0.000 1.163 211 E N -0.163 119.999 120.200 -0.064 0.000 2.231 211 E HA 0.588 4.938 4.350 0.000 0.000 0.277 211 E C -0.421 176.098 176.600 -0.136 0.000 0.999 211 E CA -0.560 55.797 56.400 -0.071 0.000 0.827 211 E CB 0.964 30.625 29.700 -0.064 0.000 1.101 211 E HN 0.329 nan 8.360 nan 0.000 0.393 212 I N 1.355 121.812 120.570 -0.187 0.000 2.569 212 I HA 0.569 4.739 4.170 0.000 0.000 0.290 212 I C -0.909 175.007 176.117 -0.336 0.000 1.088 212 I CA -0.789 60.280 61.300 -0.386 0.000 1.047 212 I CB 2.069 39.597 38.000 -0.787 0.000 1.237 212 I HN 0.546 nan 8.210 nan 0.000 0.421 213 A N 3.946 126.639 122.820 -0.212 0.000 2.449 213 A HA 0.919 5.239 4.320 0.000 0.000 0.302 213 A C -0.697 176.974 177.584 0.144 0.000 1.048 213 A CA -0.488 51.573 52.037 0.040 0.000 0.708 213 A CB 1.947 21.011 19.000 0.107 0.000 1.274 213 A HN 0.720 nan 8.150 nan 0.000 0.410 214 S N 1.025 116.888 115.700 0.271 0.000 2.588 214 S HA 0.858 5.328 4.470 0.000 0.000 0.275 214 S C -0.945 173.623 174.600 -0.053 0.000 1.130 214 S CA -0.555 57.762 58.200 0.195 0.000 0.855 214 S CB 1.466 64.844 63.200 0.296 0.000 1.116 214 S HN 1.542 nan 8.310 nan 0.000 0.472 215 I N 1.753 122.184 120.570 -0.232 0.000 2.692 215 I HA 0.621 4.791 4.170 0.000 0.000 0.293 215 I C -1.137 174.878 176.117 -0.169 0.000 1.200 215 I CA -0.230 60.851 61.300 -0.366 0.000 1.036 215 I CB 2.301 39.747 38.000 -0.923 0.000 1.258 215 I HN 1.101 nan 8.210 nan 0.000 0.421 216 T N 3.421 117.934 114.554 -0.069 0.000 2.908 216 T HA 0.607 4.957 4.350 0.000 0.000 0.290 216 T C -0.262 174.412 174.700 -0.043 0.000 1.034 216 T CA -0.734 61.338 62.100 -0.047 0.000 1.010 216 T CB 1.702 70.621 68.868 0.084 0.000 1.068 216 T HN 0.301 nan 8.240 nan 0.000 0.481 217 V N 2.235 122.114 119.914 -0.058 0.000 2.814 217 V HA 0.354 4.474 4.120 0.000 0.000 0.307 217 V C 1.968 178.059 176.094 -0.006 0.000 1.089 217 V CA 1.624 63.900 62.300 -0.039 0.000 1.212 217 V CB -0.021 31.775 31.823 -0.044 0.000 0.912 217 V HN 1.552 nan 8.190 nan 0.000 0.497 218 G N 3.271 112.068 108.800 -0.005 0.000 2.267 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 218 G C 0.241 175.181 174.900 0.067 0.000 0.998 218 G CA 0.387 45.496 45.100 0.016 0.000 0.620 218 G HN 0.651 nan 8.290 nan 0.000 0.529 219 N N -0.052 118.701 118.700 0.087 0.000 2.592 219 N HA 0.641 5.381 4.740 0.000 0.000 0.292 219 N C 0.116 175.746 175.510 0.200 0.000 1.260 219 N CA -0.491 52.631 53.050 0.120 0.000 0.910 219 N CB 0.900 39.428 38.487 0.069 0.000 1.257 219 N HN 0.334 nan 8.380 nan 0.000 0.569 220 K N -0.217 120.253 120.400 0.117 0.000 2.132 220 K HA 0.313 4.633 4.320 0.000 0.000 0.241 220 K C -0.539 176.076 176.600 0.024 0.000 1.000 220 K CA -0.490 55.807 56.287 0.017 0.000 0.911 220 K CB 0.692 33.151 32.500 -0.068 0.000 1.093 220 K HN 0.375 nan 8.250 nan 0.000 0.460 221 Y N 1.520 121.809 120.300 -0.018 0.000 2.578 221 Y HA -0.033 4.517 4.550 0.000 0.000 0.339 221 Y C 0.463 176.388 175.900 0.042 0.000 1.231 221 Y CA 0.518 58.636 58.100 0.030 0.000 1.461 221 Y CB 0.619 39.083 38.460 0.007 0.000 1.323 221 Y HN 0.424 nan 8.280 nan 0.000 0.590 222 R N 3.796 124.474 120.500 0.297 0.000 2.575 222 R HA 0.558 4.898 4.340 0.000 0.000 0.293 222 R C -2.034 174.448 176.300 0.303 0.000 0.983 222 R CA -0.894 55.347 56.100 0.236 0.000 0.887 222 R CB 1.271 31.676 30.300 0.174 0.000 1.184 222 R HN 0.361 nan 8.270 nan 0.000 0.445 223 I N 3.581 124.284 120.570 0.222 0.000 2.315 223 I HA 0.229 4.399 4.170 0.000 0.000 0.291 223 I C -0.169 176.116 176.117 0.279 0.000 1.006 223 I CA -1.243 60.182 61.300 0.210 0.000 1.265 223 I CB 0.074 38.136 38.000 0.103 0.000 1.387 223 I HN 0.551 nan 8.210 nan 0.000 0.475 224 Y N 5.031 125.352 120.300 0.036 0.000 2.511 224 Y HA 0.044 4.594 4.550 0.000 0.000 0.332 224 Y C 1.166 177.082 175.900 0.026 0.000 1.177 224 Y CA -0.686 57.432 58.100 0.031 0.000 1.422 224 Y CB 0.028 38.494 38.460 0.010 0.000 1.271 224 Y HN 0.552 nan 8.280 nan 0.000 0.550 225 D N 2.813 123.303 120.400 0.149 0.000 2.312 225 D HA -0.000 4.640 4.640 0.000 0.000 0.248 225 D C 0.872 177.234 176.300 0.103 0.000 1.086 225 D CA -0.514 53.543 54.000 0.095 0.000 0.948 225 D CB 1.097 41.930 40.800 0.055 0.000 1.162 225 D HN 0.612 nan 8.370 nan 0.000 0.446 226 Q N 0.949 120.794 119.800 0.076 0.000 2.364 226 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 226 Q C 0.901 176.949 176.000 0.079 0.000 0.977 226 Q CA 1.348 57.196 55.803 0.076 0.000 0.885 226 Q CB -0.155 28.613 28.738 0.049 0.000 0.941 226 Q HN 0.636 nan 8.270 nan 0.000 0.464 227 E N 1.045 121.284 120.200 0.065 0.000 2.047 227 E HA -0.184 4.166 4.350 0.000 0.000 0.191 227 E C 1.856 178.501 176.600 0.075 0.000 0.987 227 E CA 1.172 57.604 56.400 0.054 0.000 0.799 227 E CB -0.057 29.662 29.700 0.031 0.000 0.752 227 E HN 0.577 nan 8.360 nan 0.000 0.449 228 E N 0.795 121.047 120.200 0.087 0.000 2.153 228 E HA -0.151 4.199 4.350 0.000 0.000 0.194 228 E C 2.058 178.838 176.600 0.300 0.000 0.988 228 E CA 0.798 57.271 56.400 0.121 0.000 0.811 228 E CB 0.250 29.968 29.700 0.031 0.000 0.746 228 E HN 0.016 nan 8.360 nan 0.000 0.466 229 V N 0.822 120.909 119.914 0.288 0.000 2.548 229 V HA -0.185 3.935 4.120 0.000 0.000 0.249 229 V C 2.286 178.577 176.094 0.327 0.000 1.055 229 V CA 1.700 64.198 62.300 0.331 0.000 1.065 229 V CB -0.370 31.558 31.823 0.174 0.000 0.681 229 V HN 0.153 nan 8.190 nan 0.000 0.462 230 K N 0.659 121.179 120.400 0.200 0.000 2.097 230 K HA -0.134 4.186 4.320 0.000 0.000 0.206 230 K C 1.978 178.648 176.600 0.117 0.000 1.049 230 K CA 1.224 57.589 56.287 0.130 0.000 0.933 230 K CB -0.171 32.372 32.500 0.072 0.000 0.717 230 K HN 0.347 nan 8.250 nan 0.000 0.442 231 K N -0.680 119.769 120.400 0.081 0.000 2.589 231 K HA -0.124 4.196 4.320 0.000 0.000 0.195 231 K C 0.605 177.051 176.600 -0.257 0.000 1.040 231 K CA 0.827 57.047 56.287 -0.110 0.000 0.950 231 K CB -0.010 32.355 32.500 -0.224 0.000 0.781 231 K HN 0.156 nan 8.250 nan 0.000 0.486 232 F N -0.106 119.860 119.950 0.027 0.000 2.704 232 F HA 0.193 4.720 4.527 0.000 0.000 0.304 232 F C 0.770 176.576 175.800 0.009 0.000 1.094 232 F CA -0.439 57.574 58.000 0.022 0.000 1.275 232 F CB 0.163 39.183 39.000 0.034 0.000 1.073 232 F HN -0.179 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.320 121.223 0.162 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.089 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502