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 3ipm_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 0.000 177.514 177.584 -0.117 0.000 1.274 7 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 7 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 8 Y N 1.282 121.514 120.300 -0.113 0.000 2.500 8 Y HA 0.090 4.640 4.550 0.000 0.000 0.284 8 Y C 1.524 177.374 175.900 -0.084 0.000 1.118 8 Y CA 0.547 58.596 58.100 -0.086 0.000 1.241 8 Y CB 0.121 38.527 38.460 -0.090 0.000 1.171 8 Y HN 0.464 nan 8.280 nan 0.000 0.540 9 D N 0.917 121.330 120.400 0.022 0.000 2.489 9 D HA -0.096 4.544 4.640 0.000 0.000 0.264 9 D C 0.978 177.319 176.300 0.067 0.000 1.294 9 D CA 0.353 54.350 54.000 -0.004 0.000 0.938 9 D CB 0.020 40.811 40.800 -0.015 0.000 0.985 9 D HN 0.283 nan 8.370 nan 0.000 0.492 10 R N -0.136 120.388 120.500 0.040 0.000 2.287 10 R HA 0.327 4.667 4.340 0.000 0.000 0.197 10 R C 0.640 176.953 176.300 0.022 0.000 0.900 10 R CA 0.174 56.297 56.100 0.038 0.000 1.052 10 R CB 0.711 31.016 30.300 0.008 0.000 1.117 10 R HN 0.228 nan 8.270 nan 0.000 0.568 11 A N 0.816 123.639 122.820 0.006 0.000 2.401 11 A HA 0.396 4.716 4.320 0.000 0.000 0.310 11 A C 0.566 178.138 177.584 -0.020 0.000 1.075 11 A CA -0.598 51.437 52.037 -0.005 0.000 0.746 11 A CB 1.293 20.285 19.000 -0.014 0.000 1.277 11 A HN 0.078 nan 8.150 nan 0.000 0.425 12 I N 1.843 122.401 120.570 -0.021 0.000 2.700 12 I HA -0.106 4.064 4.170 0.000 0.000 0.261 12 I C 1.628 177.698 176.117 -0.079 0.000 1.219 12 I CA 2.542 63.818 61.300 -0.041 0.000 1.463 12 I CB -0.019 37.971 38.000 -0.016 0.000 1.092 12 I HN 0.620 nan 8.210 nan 0.000 0.452 13 T N -2.613 111.903 114.554 -0.063 0.000 3.134 13 T HA 0.299 4.649 4.350 0.000 0.000 0.260 13 T C 0.324 174.966 174.700 -0.097 0.000 1.027 13 T CA 0.016 62.066 62.100 -0.084 0.000 0.913 13 T CB -0.461 68.395 68.868 -0.020 0.000 1.046 13 T HN 0.039 nan 8.240 nan 0.000 0.553 14 V N 1.883 121.748 119.914 -0.083 0.000 2.357 14 V HA 0.620 4.740 4.120 0.000 0.000 0.284 14 V C -1.073 175.051 176.094 0.050 0.000 1.018 14 V CA -1.412 60.897 62.300 0.014 0.000 0.841 14 V CB 0.257 32.109 31.823 0.050 0.000 0.991 14 V HN 0.353 nan 8.190 nan 0.000 0.437 15 F N 4.902 124.936 119.950 0.139 0.000 2.418 15 F HA 0.477 5.004 4.527 0.000 0.000 0.341 15 F C 1.231 177.166 175.800 0.226 0.000 1.120 15 F CA 0.641 58.727 58.000 0.143 0.000 1.232 15 F CB 1.479 40.534 39.000 0.091 0.000 1.175 15 F HN 0.711 nan 8.300 nan 0.000 0.569 16 S N 2.084 117.995 115.700 0.351 0.000 2.681 16 S HA 0.384 4.854 4.470 0.000 0.000 0.270 16 S C -2.039 172.547 174.600 -0.023 0.000 1.209 16 S CA -1.115 57.081 58.200 -0.006 0.000 0.988 16 S CB 1.252 64.450 63.200 -0.003 0.000 1.006 16 S HN 0.368 nan 8.310 nan 0.000 0.558 17 P HA 0.022 nan 4.420 nan 0.000 0.222 17 P C 0.186 177.469 177.300 -0.027 0.000 1.147 17 P CA 0.919 63.976 63.100 -0.072 0.000 0.790 17 P CB -0.049 31.582 31.700 -0.115 0.000 0.780 18 D N -1.701 118.690 120.400 -0.016 0.000 2.305 18 D HA 0.117 4.757 4.640 0.000 0.000 0.206 18 D C 1.427 177.742 176.300 0.024 0.000 0.974 18 D CA 1.044 55.050 54.000 0.010 0.000 0.871 18 D CB -0.371 40.448 40.800 0.032 0.000 0.947 18 D HN 0.140 nan 8.370 nan 0.000 0.516 19 G N 1.162 110.006 108.800 0.072 0.000 2.226 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.176 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.176 19 G C -0.081 174.982 174.900 0.272 0.000 1.042 19 G CA -0.607 44.557 45.100 0.106 0.000 0.732 19 G HN 0.238 nan 8.290 nan 0.000 0.494 20 R N -0.805 119.845 120.500 0.250 0.000 2.720 20 R HA 0.746 5.086 4.340 0.000 0.000 0.272 20 R C 0.169 176.532 176.300 0.106 0.000 0.991 20 R CA -0.901 55.263 56.100 0.107 0.000 1.010 20 R CB 1.286 31.492 30.300 -0.157 0.000 1.141 20 R HN 0.148 nan 8.270 nan 0.000 0.494 21 L N 3.046 124.213 121.223 -0.095 0.000 2.599 21 L HA 0.260 4.600 4.340 0.000 0.000 0.241 21 L C 0.384 177.139 176.870 -0.191 0.000 1.207 21 L CA -0.281 54.462 54.840 -0.162 0.000 0.987 21 L CB 0.181 42.079 42.059 -0.269 0.000 1.318 21 L HN 0.696 nan 8.230 nan 0.000 0.458 22 F N -0.034 119.765 119.950 -0.252 0.000 2.176 22 F HA -0.312 4.215 4.527 0.000 0.000 0.301 22 F C 2.551 177.891 175.800 -0.768 0.000 1.071 22 F CA 1.463 59.157 58.000 -0.510 0.000 1.289 22 F CB 0.006 38.684 39.000 -0.537 0.000 1.028 22 F HN 0.528 nan 8.300 nan 0.000 0.494 23 Q N 0.158 119.795 119.800 -0.272 0.000 1.967 23 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 23 Q C 2.686 178.636 176.000 -0.083 0.000 0.985 23 Q CA 1.648 57.354 55.803 -0.161 0.000 0.839 23 Q CB -1.081 27.628 28.738 -0.049 0.000 0.906 23 Q HN 0.278 nan 8.270 nan 0.000 0.423 24 V N 1.709 121.572 119.914 -0.086 0.000 2.317 24 V HA -0.310 3.810 4.120 0.000 0.000 0.251 24 V C 2.240 178.317 176.094 -0.029 0.000 1.065 24 V CA 2.224 64.497 62.300 -0.045 0.000 1.049 24 V CB -0.569 31.214 31.823 -0.065 0.000 0.651 24 V HN 0.430 nan 8.190 nan 0.000 0.450 25 E N -1.150 118.992 120.200 -0.096 0.000 2.031 25 E HA -0.231 4.119 4.350 0.000 0.000 0.193 25 E C 2.165 178.844 176.600 0.131 0.000 0.994 25 E CA 1.753 58.125 56.400 -0.047 0.000 0.800 25 E CB -0.326 29.264 29.700 -0.182 0.000 0.752 25 E HN 0.734 nan 8.360 nan 0.000 0.447 26 Y N 0.101 120.415 120.300 0.023 0.000 2.283 26 Y HA -0.280 4.270 4.550 0.000 0.000 0.285 26 Y C 2.363 178.277 175.900 0.023 0.000 1.176 26 Y CA 0.110 58.234 58.100 0.041 0.000 1.229 26 Y CB -0.089 38.410 38.460 0.066 0.000 0.975 26 Y HN 0.144 nan 8.280 nan 0.000 0.537 27 A N 0.340 123.266 122.820 0.177 0.000 2.072 27 A HA -0.055 4.265 4.320 0.000 0.000 0.216 27 A C 1.981 179.606 177.584 0.070 0.000 1.156 27 A CA 0.295 52.392 52.037 0.100 0.000 0.701 27 A CB -0.246 18.800 19.000 0.077 0.000 0.816 27 A HN 0.371 nan 8.150 nan 0.000 0.458 28 R N -0.185 120.356 120.500 0.069 0.000 2.276 28 R HA 0.037 4.377 4.340 0.000 0.000 0.203 28 R C 1.118 177.445 176.300 0.045 0.000 1.017 28 R CA 0.717 56.843 56.100 0.044 0.000 1.010 28 R CB 0.022 30.341 30.300 0.032 0.000 0.900 28 R HN 0.400 nan 8.270 nan 0.000 0.469 29 E N 0.809 121.050 120.200 0.068 0.000 2.190 29 E HA 0.042 4.392 4.350 0.000 0.000 0.191 29 E C 1.849 178.464 176.600 0.025 0.000 0.978 29 E CA 0.702 57.132 56.400 0.050 0.000 0.839 29 E CB 0.228 29.969 29.700 0.068 0.000 0.787 29 E HN 0.284 nan 8.360 nan 0.000 0.473 30 A N 0.906 123.744 122.820 0.031 0.000 1.968 30 A HA -0.078 4.242 4.320 0.000 0.000 0.217 30 A C 2.472 180.060 177.584 0.007 0.000 1.169 30 A CA 0.890 52.936 52.037 0.015 0.000 0.638 30 A CB -0.411 18.603 19.000 0.023 0.000 0.812 30 A HN 0.099 nan 8.150 nan 0.000 0.446 31 V N 0.289 120.210 119.914 0.011 0.000 2.427 31 V HA -0.215 3.905 4.120 0.000 0.000 0.248 31 V C 2.355 178.444 176.094 -0.009 0.000 1.051 31 V CA 2.151 64.450 62.300 -0.002 0.000 1.048 31 V CB -0.626 31.196 31.823 -0.002 0.000 0.666 31 V HN 0.633 nan 8.190 nan 0.000 0.456 32 K N 0.122 120.521 120.400 -0.003 0.000 2.574 32 K HA -0.099 4.222 4.320 0.000 0.000 0.193 32 K C 1.636 178.230 176.600 -0.010 0.000 1.035 32 K CA 0.768 57.051 56.287 -0.006 0.000 0.982 32 K CB 0.017 32.518 32.500 0.002 0.000 0.795 32 K HN 0.395 nan 8.250 nan 0.000 0.491 33 K N -0.168 120.225 120.400 -0.011 0.000 2.358 33 K HA 0.081 4.401 4.320 0.000 0.000 0.197 33 K C 0.519 177.108 176.600 -0.017 0.000 1.025 33 K CA -0.037 56.242 56.287 -0.014 0.000 1.104 33 K CB 1.163 33.656 32.500 -0.013 0.000 0.855 33 K HN 0.087 nan 8.250 nan 0.000 0.531 34 G N 1.348 110.136 108.800 -0.021 0.000 2.389 34 G HA2 0.167 4.127 3.960 0.000 0.000 0.317 34 G HA3 0.167 4.127 3.960 0.000 0.000 0.317 34 G C -0.198 174.682 174.900 -0.032 0.000 1.137 34 G CA -0.508 44.576 45.100 -0.027 0.000 0.870 34 G HN 0.105 nan 8.290 nan 0.000 0.496 35 S N 1.341 117.020 115.700 -0.034 0.000 2.546 35 S HA 0.187 4.657 4.470 0.000 0.000 0.290 35 S C 0.817 175.388 174.600 -0.049 0.000 1.290 35 S CA -0.358 57.819 58.200 -0.039 0.000 1.069 35 S CB 0.297 63.474 63.200 -0.037 0.000 0.846 35 S HN 0.687 nan 8.310 nan 0.000 0.495 36 T N 2.465 116.989 114.554 -0.051 0.000 2.898 36 T HA 0.374 4.724 4.350 0.000 0.000 0.331 36 T C 0.274 174.929 174.700 -0.075 0.000 1.085 36 T CA 0.582 62.644 62.100 -0.062 0.000 1.129 36 T CB -0.069 68.762 68.868 -0.061 0.000 1.054 36 T HN 1.503 nan 8.240 nan 0.000 0.540 37 A N 2.115 124.882 122.820 -0.089 0.000 2.534 37 A HA 0.567 4.887 4.320 0.000 0.000 0.300 37 A C -0.701 176.814 177.584 -0.115 0.000 1.054 37 A CA -1.038 50.939 52.037 -0.100 0.000 0.858 37 A CB 0.614 19.555 19.000 -0.098 0.000 1.333 37 A HN 0.976 nan 8.150 nan 0.000 0.391 38 L N 0.351 121.504 121.223 -0.117 0.000 2.230 38 L HA 1.127 5.467 4.340 0.000 0.000 0.255 38 L C 0.058 176.862 176.870 -0.110 0.000 1.039 38 L CA -0.729 54.034 54.840 -0.128 0.000 0.846 38 L CB 2.187 44.170 42.059 -0.127 0.000 1.419 38 L HN 1.358 nan 8.230 nan 0.000 0.435 39 G N 1.040 109.773 108.800 -0.111 0.000 2.667 39 G HA2 0.601 4.561 3.960 0.000 0.000 0.294 39 G HA3 0.601 4.561 3.960 0.000 0.000 0.294 39 G C -1.428 173.427 174.900 -0.075 0.000 1.467 39 G CA -0.593 44.466 45.100 -0.068 0.000 0.852 39 G HN 0.954 nan 8.290 nan 0.000 0.521 40 M N 0.381 119.973 119.600 -0.013 0.000 2.413 40 M HA 0.593 5.073 4.480 0.000 0.000 0.287 40 M C -1.085 175.262 176.300 0.078 0.000 1.186 40 M CA -1.046 54.242 55.300 -0.019 0.000 0.927 40 M CB 2.417 34.996 32.600 -0.034 0.000 1.715 40 M HN 0.607 nan 8.290 nan 0.000 0.478 41 K N 1.593 121.998 120.400 0.008 0.000 2.107 41 K HA 0.804 5.124 4.320 0.000 0.000 0.251 41 K C -1.040 175.621 176.600 0.102 0.000 1.012 41 K CA -0.368 55.852 56.287 -0.113 0.000 0.920 41 K CB 0.883 33.296 32.500 -0.145 0.000 1.033 41 K HN 0.718 nan 8.250 nan 0.000 0.478 42 F N -2.093 117.907 119.950 0.084 0.000 3.918 42 F HA 0.558 5.085 4.527 0.000 0.000 0.324 42 F C -1.103 174.724 175.800 0.045 0.000 1.247 42 F CA -1.419 56.634 58.000 0.089 0.000 0.926 42 F CB 0.077 39.123 39.000 0.078 0.000 1.731 42 F HN 0.471 nan 8.300 nan 0.000 0.512 43 A N 1.094 124.258 122.820 0.573 0.000 2.544 43 A HA 0.375 4.695 4.320 0.000 0.000 0.301 43 A C -0.122 177.596 177.584 0.224 0.000 1.368 43 A CA 0.200 52.419 52.037 0.304 0.000 1.045 43 A CB -2.097 17.052 19.000 0.249 0.000 1.129 43 A HN 0.765 nan 8.150 nan 0.000 0.540 44 N N 0.980 119.674 118.700 -0.009 0.000 2.621 44 N HA -0.090 4.650 4.740 0.000 0.000 0.269 44 N C 0.203 175.560 175.510 -0.256 0.000 1.154 44 N CA 0.620 53.623 53.050 -0.079 0.000 0.696 44 N CB -0.857 37.640 38.487 0.018 0.000 0.878 44 N HN 1.819 nan 8.380 nan 0.000 0.550 45 G N -1.503 106.990 108.800 -0.512 0.000 2.355 45 G HA2 0.260 4.220 3.960 0.000 0.000 0.619 45 G HA3 0.260 4.220 3.960 0.000 0.000 0.619 45 G C -1.367 172.833 174.900 -1.168 0.000 1.337 45 G CA -0.320 44.360 45.100 -0.700 0.000 0.993 45 G HN 0.664 nan 8.290 nan 0.000 0.599 46 V N -0.208 119.271 119.914 -0.725 0.000 3.158 46 V HA 0.955 5.075 4.120 0.000 0.000 0.311 46 V C -0.811 175.243 176.094 -0.065 0.000 1.181 46 V CA 0.106 62.146 62.300 -0.433 0.000 1.054 46 V CB 1.944 33.643 31.823 -0.208 0.000 1.085 46 V HN 2.128 nan 8.190 nan 0.000 0.446 47 L N 1.733 123.026 121.223 0.118 0.000 2.341 47 L HA 0.854 5.194 4.340 0.000 0.000 0.254 47 L C -1.532 175.378 176.870 0.066 0.000 1.040 47 L CA -0.709 54.217 54.840 0.143 0.000 0.837 47 L CB 1.920 44.087 42.059 0.180 0.000 1.425 47 L HN 0.584 nan 8.230 nan 0.000 0.414 48 L N 1.403 122.636 121.223 0.017 0.000 2.455 48 L HA 0.651 4.991 4.340 0.000 0.000 0.264 48 L C -1.288 175.521 176.870 -0.101 0.000 0.968 48 L CA -0.420 54.404 54.840 -0.027 0.000 0.827 48 L CB 2.406 44.471 42.059 0.011 0.000 1.317 48 L HN 0.615 nan 8.230 nan 0.000 0.407 49 I N 1.395 121.895 120.570 -0.116 0.000 2.498 49 I HA 0.490 4.660 4.170 0.000 0.000 0.290 49 I C -0.436 175.611 176.117 -0.117 0.000 1.032 49 I CA -0.456 60.758 61.300 -0.143 0.000 1.073 49 I CB 2.175 40.080 38.000 -0.159 0.000 1.251 49 I HN 0.448 nan 8.210 nan 0.000 0.426 50 S N 3.658 119.293 115.700 -0.108 0.000 2.614 50 S HA 0.336 4.806 4.470 0.000 0.000 0.288 50 S C -1.084 173.469 174.600 -0.079 0.000 1.137 50 S CA -0.645 57.501 58.200 -0.090 0.000 0.992 50 S CB 1.466 64.618 63.200 -0.081 0.000 1.026 50 S HN 0.677 nan 8.310 nan 0.000 0.486 51 D N 2.829 123.186 120.400 -0.072 0.000 2.372 51 D HA 0.369 5.009 4.640 0.000 0.000 0.243 51 D C -0.710 175.561 176.300 -0.048 0.000 1.121 51 D CA 0.297 54.261 54.000 -0.059 0.000 0.898 51 D CB 0.518 41.285 40.800 -0.055 0.000 1.202 51 D HN 0.485 nan 8.370 nan 0.000 0.428 52 K N 2.647 123.023 120.400 -0.039 0.000 2.695 52 K HA 0.170 4.490 4.320 0.000 0.000 0.255 52 K C -0.948 175.638 176.600 -0.024 0.000 1.016 52 K CA -0.662 55.606 56.287 -0.031 0.000 0.928 52 K CB 1.461 33.943 32.500 -0.030 0.000 1.235 52 K HN 0.287 nan 8.250 nan 0.000 0.467 53 K N 2.416 122.803 120.400 -0.021 0.000 2.083 53 K HA 0.112 4.432 4.320 0.000 0.000 0.246 53 K C 0.149 176.741 176.600 -0.013 0.000 1.160 53 K CA -0.313 55.964 56.287 -0.016 0.000 1.060 53 K CB 0.086 32.577 32.500 -0.016 0.000 1.417 53 K HN 0.262 nan 8.250 nan 0.000 0.329 54 V N 2.912 122.819 119.914 -0.011 0.000 2.963 54 V HA -0.280 3.840 4.120 0.000 0.000 0.282 54 V C 1.004 177.093 176.094 -0.007 0.000 1.426 54 V CA 1.040 63.335 62.300 -0.008 0.000 1.447 54 V CB -0.435 31.385 31.823 -0.005 0.000 0.849 54 V HN 0.717 nan 8.190 nan 0.000 0.500 55 R N 2.353 122.849 120.500 -0.007 0.000 3.236 55 R HA 0.524 4.864 4.340 0.000 0.000 0.234 55 R C 0.199 176.496 176.300 -0.004 0.000 1.541 55 R CA -0.739 55.357 56.100 -0.006 0.000 1.038 55 R CB 0.750 31.046 30.300 -0.007 0.000 1.587 55 R HN 0.642 nan 8.270 nan 0.000 0.515 56 S N 1.419 117.117 115.700 -0.004 0.000 2.953 56 S HA -0.117 4.353 4.470 0.000 0.000 0.348 56 S C 1.288 175.887 174.600 -0.002 0.000 1.215 56 S CA 0.167 58.365 58.200 -0.003 0.000 1.019 56 S CB 0.245 63.444 63.200 -0.003 0.000 0.726 56 S HN 0.574 nan 8.310 nan 0.000 0.503 57 R N 4.447 124.946 120.500 -0.001 0.000 2.339 57 R HA 0.046 4.387 4.340 0.000 0.000 0.199 57 R C 1.090 177.391 176.300 0.000 0.000 1.018 57 R CA 0.788 56.888 56.100 -0.000 0.000 1.036 57 R CB -0.414 29.886 30.300 0.001 0.000 0.899 57 R HN 0.670 nan 8.270 nan 0.000 0.473 58 L N 0.789 122.012 121.223 -0.000 0.000 2.591 58 L HA 0.274 4.614 4.340 0.000 0.000 0.228 58 L C 0.647 177.516 176.870 -0.000 0.000 1.133 58 L CA 0.065 54.905 54.840 -0.000 0.000 0.880 58 L CB 0.065 42.124 42.059 -0.000 0.000 1.033 58 L HN 0.119 nan 8.230 nan 0.000 0.450 59 I N 0.554 121.123 120.570 -0.001 0.000 2.297 59 I HA 0.092 4.262 4.170 0.000 0.000 0.291 59 I C 0.322 176.439 176.117 -0.001 0.000 1.033 59 I CA -0.580 60.719 61.300 -0.002 0.000 1.253 59 I CB 1.129 39.127 38.000 -0.003 0.000 1.396 59 I HN -0.054 nan 8.210 nan 0.000 0.476 60 E N 6.065 126.264 120.200 -0.001 0.000 2.463 60 E HA -0.118 4.232 4.350 0.000 0.000 0.248 60 E C 1.401 178.000 176.600 -0.001 0.000 1.106 60 E CA 0.224 56.624 56.400 0.000 0.000 0.946 60 E CB 0.484 30.185 29.700 0.001 0.000 0.971 60 E HN 0.553 nan 8.360 nan 0.000 0.478 61 Q N 3.497 123.297 119.800 -0.000 0.000 2.344 61 Q HA -0.341 3.999 4.340 0.000 0.000 0.212 61 Q C 0.762 176.760 176.000 -0.002 0.000 0.991 61 Q CA 1.563 57.365 55.803 -0.002 0.000 0.897 61 Q CB -0.194 28.545 28.738 0.001 0.000 0.915 61 Q HN 0.423 nan 8.270 nan 0.000 0.438 62 N N 1.473 120.173 118.700 -0.001 0.000 2.205 62 N HA -0.102 4.638 4.740 0.000 0.000 0.186 62 N C 0.996 176.504 175.510 -0.005 0.000 1.015 62 N CA 1.640 54.689 53.050 -0.001 0.000 0.862 62 N CB -0.097 38.390 38.487 0.001 0.000 0.986 62 N HN 0.512 nan 8.380 nan 0.000 0.429 63 S N 0.176 115.874 115.700 -0.005 0.000 2.489 63 S HA 0.366 4.836 4.470 0.000 0.000 0.237 63 S C 0.683 175.277 174.600 -0.009 0.000 1.220 63 S CA -0.703 57.493 58.200 -0.006 0.000 1.231 63 S CB -1.073 62.124 63.200 -0.004 0.000 0.900 63 S HN 0.389 nan 8.310 nan 0.000 0.492 64 I N -3.360 117.203 120.570 -0.012 0.000 3.251 64 I HA 0.469 4.639 4.170 0.000 0.000 0.319 64 I C -0.870 175.235 176.117 -0.021 0.000 1.488 64 I CA -0.448 60.843 61.300 -0.015 0.000 0.899 64 I CB 0.210 38.202 38.000 -0.013 0.000 1.621 64 I HN 0.012 nan 8.210 nan 0.000 0.629 65 E N 2.550 122.736 120.200 -0.024 0.000 2.063 65 E HA 0.322 4.672 4.350 0.000 0.000 0.265 65 E C 0.104 176.678 176.600 -0.042 0.000 0.919 65 E CA -0.550 55.832 56.400 -0.031 0.000 0.756 65 E CB 1.392 31.075 29.700 -0.028 0.000 1.120 65 E HN 0.287 nan 8.360 nan 0.000 0.414 66 K N 1.712 122.083 120.400 -0.048 0.000 2.589 66 K HA -0.043 4.277 4.320 0.000 0.000 0.195 66 K C 0.604 177.159 176.600 -0.075 0.000 1.040 66 K CA 0.743 56.994 56.287 -0.060 0.000 0.950 66 K CB 0.052 32.514 32.500 -0.064 0.000 0.781 66 K HN 0.478 nan 8.250 nan 0.000 0.486 67 I N 1.426 121.953 120.570 -0.071 0.000 2.377 67 I HA 0.077 4.247 4.170 0.000 0.000 0.293 67 I C -0.636 175.430 176.117 -0.085 0.000 0.987 67 I CA -0.549 60.699 61.300 -0.087 0.000 1.185 67 I CB 1.324 39.275 38.000 -0.081 0.000 1.341 67 I HN -0.028 nan 8.210 nan 0.000 0.455 68 Q N 7.003 126.742 119.800 -0.102 0.000 2.359 68 Q HA 0.455 4.795 4.340 0.000 0.000 0.274 68 Q C -1.188 174.739 176.000 -0.121 0.000 1.074 68 Q CA -0.743 55.008 55.803 -0.087 0.000 0.810 68 Q CB 3.006 31.714 28.738 -0.050 0.000 1.342 68 Q HN 0.606 nan 8.270 nan 0.000 0.427 69 L N 3.914 125.071 121.223 -0.111 0.000 2.334 69 L HA 0.142 4.482 4.340 0.000 0.000 0.286 69 L C 1.140 177.984 176.870 -0.044 0.000 1.108 69 L CA -0.181 54.582 54.840 -0.128 0.000 0.875 69 L CB 0.146 42.151 42.059 -0.091 0.000 1.246 69 L HN 0.600 nan 8.230 nan 0.000 0.439 70 I N 1.468 122.028 120.570 -0.017 0.000 2.202 70 I HA -0.129 4.041 4.170 0.000 0.000 0.242 70 I C 0.962 177.097 176.117 0.031 0.000 1.091 70 I CA 1.382 62.701 61.300 0.031 0.000 1.368 70 I CB -0.143 37.906 38.000 0.080 0.000 1.058 70 I HN 0.626 nan 8.210 nan 0.000 0.410 71 D N -2.042 118.391 120.400 0.055 0.000 2.636 71 D HA 0.155 4.795 4.640 0.000 0.000 0.275 71 D C 0.402 176.802 176.300 0.167 0.000 1.130 71 D CA -0.448 53.609 54.000 0.096 0.000 1.031 71 D CB 1.095 41.955 40.800 0.100 0.000 1.451 71 D HN -0.147 nan 8.370 nan 0.000 0.505 72 D N -0.363 120.199 120.400 0.271 0.000 2.144 72 D HA -0.123 4.517 4.640 0.000 0.000 0.200 72 D C 0.814 177.399 176.300 0.475 0.000 0.978 72 D CA 1.248 55.466 54.000 0.364 0.000 0.833 72 D CB 0.053 41.144 40.800 0.485 0.000 0.961 72 D HN 0.417 nan 8.370 nan 0.000 0.470 73 Y N -0.058 120.354 120.300 0.187 0.000 2.457 73 Y HA 0.180 4.730 4.550 0.000 0.000 0.263 73 Y C 0.775 176.875 175.900 0.334 0.000 1.164 73 Y CA -0.664 57.569 58.100 0.222 0.000 1.274 73 Y CB 0.137 38.660 38.460 0.106 0.000 1.097 73 Y HN -0.234 nan 8.280 nan 0.000 0.523 74 V N -2.381 117.813 119.914 0.467 0.000 3.049 74 V HA 1.038 5.158 4.120 0.000 0.000 0.309 74 V C -0.824 175.328 176.094 0.097 0.000 1.148 74 V CA -1.098 61.434 62.300 0.386 0.000 0.990 74 V CB 1.626 33.591 31.823 0.237 0.000 1.039 74 V HN 0.006 nan 8.190 nan 0.000 0.430 75 A N 2.080 124.911 122.820 0.018 0.000 2.610 75 A HA 1.103 5.423 4.320 0.000 0.000 0.291 75 A C -0.467 177.131 177.584 0.023 0.000 1.086 75 A CA -0.241 51.683 52.037 -0.189 0.000 0.677 75 A CB 1.332 19.864 19.000 -0.780 0.000 1.278 75 A HN 2.730 nan 8.150 nan 0.000 0.414 76 A N -0.771 122.031 122.820 -0.030 0.000 2.564 76 A HA 0.944 5.264 4.320 0.000 0.000 0.288 76 A C -1.315 176.169 177.584 -0.166 0.000 1.164 76 A CA -0.124 51.847 52.037 -0.111 0.000 0.712 76 A CB 1.177 20.005 19.000 -0.288 0.000 1.303 76 A HN 2.336 nan 8.150 nan 0.000 0.418 77 V N 0.220 119.996 119.914 -0.229 0.000 2.888 77 V HA 0.804 4.924 4.120 0.000 0.000 0.309 77 V C -0.177 175.792 176.094 -0.207 0.000 1.114 77 V CA 0.485 62.679 62.300 -0.176 0.000 0.940 77 V CB 2.179 33.919 31.823 -0.137 0.000 1.021 77 V HN 1.743 nan 8.190 nan 0.000 0.426 78 T N 1.868 116.330 114.554 -0.154 0.000 2.919 78 T HA 0.814 5.164 4.350 0.000 0.000 0.282 78 T C -0.251 174.389 174.700 -0.100 0.000 1.020 78 T CA -0.390 61.627 62.100 -0.138 0.000 0.994 78 T CB 1.688 70.490 68.868 -0.109 0.000 1.180 78 T HN 1.519 nan 8.240 nan 0.000 0.566 79 S N -0.521 115.131 115.700 -0.080 0.000 2.481 79 S HA 0.613 5.083 4.470 0.000 0.000 0.262 79 S C -0.210 174.366 174.600 -0.039 0.000 1.061 79 S CA 0.328 58.492 58.200 -0.059 0.000 1.039 79 S CB 0.122 63.282 63.200 -0.065 0.000 1.170 79 S HN 1.922 nan 8.310 nan 0.000 0.437 80 G N 3.138 111.922 108.800 -0.028 0.000 2.470 80 G HA2 0.216 4.176 3.960 0.000 0.000 0.145 80 G HA3 0.216 4.176 3.960 0.000 0.000 0.145 80 G C -1.858 173.037 174.900 -0.007 0.000 1.223 80 G CA -0.724 44.368 45.100 -0.013 0.000 1.058 80 G HN 0.797 nan 8.290 nan 0.000 0.469 81 L N 2.040 123.265 121.223 0.003 0.000 2.534 81 L HA 0.219 4.559 4.340 0.000 0.000 0.271 81 L C 2.320 179.193 176.870 0.004 0.000 1.178 81 L CA 0.781 55.624 54.840 0.004 0.000 0.907 81 L CB 0.766 42.831 42.059 0.009 0.000 1.164 81 L HN 0.927 nan 8.230 nan 0.000 0.482 82 V N 2.258 122.172 119.914 -0.001 0.000 2.392 82 V HA -0.263 3.857 4.120 0.000 0.000 0.249 82 V C 2.133 178.231 176.094 0.007 0.000 1.059 82 V CA 1.582 63.881 62.300 -0.002 0.000 1.051 82 V CB -1.410 30.410 31.823 -0.005 0.000 0.658 82 V HN 0.830 nan 8.190 nan 0.000 0.455 83 A N 1.312 124.138 122.820 0.009 0.000 1.841 83 A HA -0.285 4.035 4.320 0.000 0.000 0.216 83 A C 1.880 179.485 177.584 0.035 0.000 1.199 83 A CA 2.410 54.456 52.037 0.016 0.000 0.621 83 A CB -1.232 17.773 19.000 0.007 0.000 0.835 83 A HN 0.557 nan 8.150 nan 0.000 0.445 84 D N -0.037 120.392 120.400 0.047 0.000 2.221 84 D HA -0.010 4.630 4.640 0.000 0.000 0.204 84 D C 2.078 178.433 176.300 0.092 0.000 0.982 84 D CA 1.313 55.384 54.000 0.120 0.000 0.857 84 D CB -0.321 40.565 40.800 0.143 0.000 0.934 84 D HN 0.474 nan 8.370 nan 0.000 0.475 85 A N 1.035 123.878 122.820 0.038 0.000 1.829 85 A HA -0.272 4.048 4.320 0.000 0.000 0.216 85 A C 2.136 179.725 177.584 0.007 0.000 1.207 85 A CA 2.074 54.113 52.037 0.004 0.000 0.622 85 A CB -0.828 18.166 19.000 -0.010 0.000 0.846 85 A HN 0.182 nan 8.150 nan 0.000 0.447 86 R N -0.409 120.099 120.500 0.013 0.000 2.136 86 R HA -0.197 4.143 4.340 0.000 0.000 0.242 86 R C 1.986 178.306 176.300 0.034 0.000 1.131 86 R CA 2.632 58.743 56.100 0.018 0.000 0.937 86 R CB -0.899 29.413 30.300 0.020 0.000 0.863 86 R HN 0.310 nan 8.270 nan 0.000 0.435 87 V N 1.584 121.529 119.914 0.052 0.000 2.220 87 V HA -0.343 3.777 4.120 0.000 0.000 0.250 87 V C 2.572 178.697 176.094 0.052 0.000 1.056 87 V CA 2.429 64.774 62.300 0.075 0.000 1.016 87 V CB -0.747 31.154 31.823 0.130 0.000 0.639 87 V HN 0.368 nan 8.190 nan 0.000 0.446 88 L N -0.375 120.839 121.223 -0.015 0.000 2.013 88 L HA -0.207 4.133 4.340 0.000 0.000 0.212 88 L C 2.529 179.427 176.870 0.046 0.000 1.073 88 L CA 1.511 56.295 54.840 -0.093 0.000 0.753 88 L CB -0.881 41.059 42.059 -0.199 0.000 0.890 88 L HN 0.208 nan 8.230 nan 0.000 0.432 89 V N 0.059 119.994 119.914 0.035 0.000 2.250 89 V HA -0.406 3.714 4.120 0.000 0.000 0.253 89 V C 2.140 178.283 176.094 0.083 0.000 1.065 89 V CA 2.372 64.706 62.300 0.057 0.000 1.039 89 V CB -0.628 31.208 31.823 0.021 0.000 0.647 89 V HN 0.460 nan 8.190 nan 0.000 0.446 90 D N -1.006 119.440 120.400 0.076 0.000 2.092 90 D HA -0.196 4.444 4.640 0.000 0.000 0.193 90 D C 1.874 178.227 176.300 0.087 0.000 0.994 90 D CA 1.461 55.504 54.000 0.071 0.000 0.828 90 D CB -0.326 40.518 40.800 0.073 0.000 0.963 90 D HN 0.389 nan 8.370 nan 0.000 0.450 91 F N 1.154 121.090 119.950 -0.023 0.000 2.087 91 F HA -0.291 4.236 4.527 0.000 0.000 0.299 91 F C 2.154 177.935 175.800 -0.031 0.000 1.100 91 F CA 1.778 59.756 58.000 -0.037 0.000 1.226 91 F CB -0.534 38.419 39.000 -0.078 0.000 0.983 91 F HN -0.028 nan 8.300 nan 0.000 0.479 92 A N 0.479 123.395 122.820 0.160 0.000 1.859 92 A HA -0.250 4.070 4.320 0.000 0.000 0.217 92 A C 2.378 179.944 177.584 -0.030 0.000 1.198 92 A CA 2.061 54.145 52.037 0.078 0.000 0.629 92 A CB -0.945 18.202 19.000 0.245 0.000 0.830 92 A HN 0.423 nan 8.150 nan 0.000 0.446 93 R N -0.681 119.822 120.500 0.005 0.000 2.096 93 R HA -0.172 4.168 4.340 0.000 0.000 0.240 93 R C 2.133 178.385 176.300 -0.080 0.000 1.139 93 R CA 1.895 57.981 56.100 -0.023 0.000 0.952 93 R CB -0.683 29.616 30.300 -0.003 0.000 0.854 93 R HN 0.639 nan 8.270 nan 0.000 0.436 94 I N 0.124 120.622 120.570 -0.120 0.000 2.113 94 I HA -0.283 3.887 4.170 0.000 0.000 0.238 94 I C 2.437 178.396 176.117 -0.263 0.000 1.070 94 I CA 1.279 62.469 61.300 -0.183 0.000 1.332 94 I CB -0.403 37.469 38.000 -0.213 0.000 1.044 94 I HN 0.105 nan 8.210 nan 0.000 0.402 95 S N 0.649 116.100 115.700 -0.416 0.000 2.374 95 S HA -0.254 4.216 4.470 0.000 0.000 0.227 95 S C 2.228 176.692 174.600 -0.227 0.000 1.037 95 S CA 1.454 59.407 58.200 -0.413 0.000 1.024 95 S CB -0.493 62.417 63.200 -0.485 0.000 0.861 95 S HN 0.550 nan 8.310 nan 0.000 0.456 96 A N 1.860 124.576 122.820 -0.175 0.000 1.870 96 A HA -0.276 4.044 4.320 0.000 0.000 0.219 96 A C 2.154 179.679 177.584 -0.098 0.000 1.224 96 A CA 1.969 53.938 52.037 -0.113 0.000 0.650 96 A CB -1.027 17.929 19.000 -0.074 0.000 0.836 96 A HN 0.425 nan 8.150 nan 0.000 0.454 97 Q N -0.440 119.301 119.800 -0.098 0.000 1.998 97 Q HA -0.287 4.053 4.340 0.000 0.000 0.209 97 Q C 2.227 178.169 176.000 -0.097 0.000 1.002 97 Q CA 2.304 58.056 55.803 -0.085 0.000 0.858 97 Q CB -0.945 27.744 28.738 -0.081 0.000 0.932 97 Q HN 0.874 nan 8.270 nan 0.000 0.416 98 Q N 0.271 119.996 119.800 -0.125 0.000 2.062 98 Q HA -0.216 4.124 4.340 0.000 0.000 0.209 98 Q C 2.099 178.016 176.000 -0.138 0.000 0.996 98 Q CA 1.385 57.107 55.803 -0.135 0.000 0.859 98 Q CB -0.213 28.431 28.738 -0.157 0.000 0.920 98 Q HN 0.361 nan 8.270 nan 0.000 0.415 99 E N 0.977 121.109 120.200 -0.113 0.000 2.070 99 E HA -0.207 4.143 4.350 0.000 0.000 0.197 99 E C 1.877 178.470 176.600 -0.012 0.000 1.004 99 E CA 1.163 57.533 56.400 -0.050 0.000 0.805 99 E CB -0.080 29.612 29.700 -0.014 0.000 0.744 99 E HN 0.247 nan 8.360 nan 0.000 0.451 100 K N 0.273 120.655 120.400 -0.031 0.000 2.209 100 K HA -0.091 4.229 4.320 0.000 0.000 0.204 100 K C 2.019 178.598 176.600 -0.034 0.000 1.048 100 K CA 0.766 57.041 56.287 -0.020 0.000 0.940 100 K CB 0.067 32.542 32.500 -0.042 0.000 0.729 100 K HN -0.014 nan 8.250 nan 0.000 0.451 101 V N 0.547 120.417 119.914 -0.072 0.000 2.992 101 V HA -0.100 4.020 4.120 0.000 0.000 0.250 101 V C 1.691 177.715 176.094 -0.116 0.000 1.090 101 V CA 1.924 64.177 62.300 -0.079 0.000 1.101 101 V CB 0.100 31.875 31.823 -0.081 0.000 0.743 101 V HN 0.524 nan 8.190 nan 0.000 0.468 102 T N -2.571 111.854 114.554 -0.216 0.000 3.043 102 T HA -0.025 4.325 4.350 0.000 0.000 0.263 102 T C 1.342 175.815 174.700 -0.377 0.000 1.094 102 T CA 1.063 62.947 62.100 -0.359 0.000 1.127 102 T CB -0.310 68.211 68.868 -0.579 0.000 0.905 102 T HN 0.531 nan 8.240 nan 0.000 0.490 103 Y N 0.744 121.020 120.300 -0.041 0.000 2.500 103 Y HA 0.536 5.086 4.550 0.000 0.000 0.246 103 Y C 1.980 177.857 175.900 -0.039 0.000 1.146 103 Y CA -1.048 57.029 58.100 -0.038 0.000 1.230 103 Y CB 0.269 38.705 38.460 -0.041 0.000 1.214 103 Y HN 0.329 nan 8.280 nan 0.000 0.526 104 G N 0.712 109.561 108.800 0.081 0.000 2.234 104 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 104 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 104 G C 0.228 175.135 174.900 0.011 0.000 0.987 104 G CA 0.468 45.587 45.100 0.032 0.000 0.625 104 G HN 0.744 nan 8.290 nan 0.000 0.532 105 S N -1.429 114.289 115.700 0.029 0.000 2.586 105 S HA 0.506 4.976 4.470 0.000 0.000 0.277 105 S C -0.547 174.053 174.600 -0.001 0.000 1.131 105 S CA -0.266 57.922 58.200 -0.020 0.000 0.848 105 S CB 1.378 64.549 63.200 -0.049 0.000 1.091 105 S HN 1.317 nan 8.310 nan 0.000 0.453 106 L N 4.034 125.233 121.223 -0.040 0.000 2.400 106 L HA 0.226 4.566 4.340 0.000 0.000 0.262 106 L C 0.971 177.825 176.870 -0.027 0.000 1.309 106 L CA 0.292 55.119 54.840 -0.021 0.000 1.186 106 L CB -0.962 41.075 42.059 -0.037 0.000 1.375 106 L HN 0.799 nan 8.230 nan 0.000 0.433 107 V N 3.556 123.455 119.914 -0.025 0.000 2.214 107 V HA -0.211 3.909 4.120 0.000 0.000 0.244 107 V C 1.391 177.461 176.094 -0.040 0.000 1.045 107 V CA 1.525 63.791 62.300 -0.056 0.000 0.993 107 V CB -0.435 31.312 31.823 -0.126 0.000 0.633 107 V HN 0.758 nan 8.190 nan 0.000 0.449 108 N N -0.153 118.518 118.700 -0.049 0.000 2.437 108 N HA 0.298 5.038 4.740 0.000 0.000 0.259 108 N C 0.564 176.071 175.510 -0.006 0.000 0.983 108 N CA -0.081 52.959 53.050 -0.017 0.000 0.937 108 N CB 1.485 39.949 38.487 -0.037 0.000 1.122 108 N HN 0.244 nan 8.380 nan 0.000 0.499 109 I N 1.868 122.469 120.570 0.053 0.000 2.657 109 I HA -0.240 3.930 4.170 0.000 0.000 0.261 109 I C 2.034 178.105 176.117 -0.077 0.000 1.212 109 I CA 0.776 62.106 61.300 0.050 0.000 1.453 109 I CB 0.062 38.179 38.000 0.195 0.000 1.092 109 I HN 0.661 nan 8.210 nan 0.000 0.452 110 E N 1.837 121.991 120.200 -0.076 0.000 2.005 110 E HA -0.265 4.085 4.350 0.000 0.000 0.198 110 E C 1.609 178.009 176.600 -0.334 0.000 1.010 110 E CA 1.957 58.152 56.400 -0.343 0.000 0.825 110 E CB -0.163 29.460 29.700 -0.128 0.000 0.769 110 E HN 0.658 nan 8.360 nan 0.000 0.456 111 N N 0.666 119.258 118.700 -0.179 0.000 2.651 111 N HA -0.166 4.574 4.740 0.000 0.000 0.193 111 N C 1.809 177.221 175.510 -0.163 0.000 1.149 111 N CA 0.154 53.121 53.050 -0.138 0.000 0.933 111 N CB -0.084 38.373 38.487 -0.050 0.000 0.974 111 N HN 0.140 nan 8.380 nan 0.000 0.448 112 L N 0.708 121.791 121.223 -0.233 0.000 2.102 112 L HA 0.036 4.376 4.340 0.000 0.000 0.202 112 L C 1.962 178.590 176.870 -0.403 0.000 1.076 112 L CA 1.142 55.816 54.840 -0.278 0.000 0.761 112 L CB -0.459 41.419 42.059 -0.301 0.000 0.921 112 L HN -0.069 nan 8.230 nan 0.000 0.444 113 V N 0.094 119.674 119.914 -0.557 0.000 2.626 113 V HA -0.211 3.909 4.120 0.000 0.000 0.252 113 V C 2.599 178.518 176.094 -0.290 0.000 1.067 113 V CA 1.756 63.703 62.300 -0.590 0.000 1.081 113 V CB -0.819 30.579 31.823 -0.707 0.000 0.686 113 V HN 0.494 nan 8.190 nan 0.000 0.468 114 K N 0.801 121.049 120.400 -0.253 0.000 1.973 114 K HA -0.165 4.155 4.320 0.000 0.000 0.212 114 K C 2.353 178.920 176.600 -0.054 0.000 1.047 114 K CA 1.563 57.771 56.287 -0.132 0.000 0.937 114 K CB -0.333 32.102 32.500 -0.108 0.000 0.721 114 K HN 0.183 nan 8.250 nan 0.000 0.440 115 R N -0.086 120.399 120.500 -0.026 0.000 2.165 115 R HA -0.207 4.133 4.340 0.000 0.000 0.254 115 R C 2.177 178.613 176.300 0.227 0.000 1.153 115 R CA 2.052 58.217 56.100 0.108 0.000 0.971 115 R CB -0.709 29.630 30.300 0.066 0.000 0.878 115 R HN 0.155 nan 8.270 nan 0.000 0.449 116 V N 0.134 120.123 119.914 0.125 0.000 2.379 116 V HA -0.172 3.948 4.120 0.000 0.000 0.245 116 V C 2.393 178.459 176.094 -0.047 0.000 1.044 116 V CA 1.741 64.092 62.300 0.086 0.000 1.036 116 V CB -0.580 31.325 31.823 0.136 0.000 0.664 116 V HN 0.423 nan 8.190 nan 0.000 0.453 117 A N 0.158 122.966 122.820 -0.020 0.000 1.877 117 A HA -0.240 4.080 4.320 0.000 0.000 0.216 117 A C 2.011 179.571 177.584 -0.041 0.000 1.186 117 A CA 1.962 53.984 52.037 -0.025 0.000 0.620 117 A CB -0.668 18.323 19.000 -0.015 0.000 0.822 117 A HN 0.529 nan 8.150 nan 0.000 0.443 118 D N -0.809 119.576 120.400 -0.025 0.000 2.149 118 D HA -0.184 4.456 4.640 0.000 0.000 0.198 118 D C 2.050 178.324 176.300 -0.043 0.000 0.990 118 D CA 1.827 55.819 54.000 -0.013 0.000 0.839 118 D CB -0.334 40.476 40.800 0.017 0.000 0.948 118 D HN 0.600 nan 8.370 nan 0.000 0.460 119 Q N 0.558 120.284 119.800 -0.125 0.000 1.967 119 Q HA -0.096 4.245 4.340 0.000 0.000 0.202 119 Q C 2.228 178.111 176.000 -0.196 0.000 0.985 119 Q CA 1.408 57.049 55.803 -0.270 0.000 0.839 119 Q CB -0.342 27.923 28.738 -0.788 0.000 0.906 119 Q HN 0.220 nan 8.270 nan 0.000 0.423 120 M N 0.030 119.457 119.600 -0.288 0.000 2.144 120 M HA -0.231 4.249 4.480 0.000 0.000 0.260 120 M C 2.294 178.609 176.300 0.026 0.000 1.067 120 M CA 1.770 56.961 55.300 -0.182 0.000 1.095 120 M CB -0.472 32.006 32.600 -0.202 0.000 1.365 120 M HN 0.355 nan 8.290 nan 0.000 0.406 121 Q N 1.102 120.904 119.800 0.003 0.000 1.993 121 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 121 Q C 1.819 177.833 176.000 0.024 0.000 0.984 121 Q CA 1.896 57.712 55.803 0.021 0.000 0.837 121 Q CB -0.456 28.286 28.738 0.006 0.000 0.902 121 Q HN 0.583 nan 8.270 nan 0.000 0.423 122 Q N -0.534 119.267 119.800 0.001 0.000 2.028 122 Q HA -0.241 4.099 4.340 0.000 0.000 0.213 122 Q C 1.839 177.713 176.000 -0.211 0.000 1.017 122 Q CA 2.238 57.942 55.803 -0.164 0.000 0.875 122 Q CB -0.490 28.163 28.738 -0.143 0.000 0.962 122 Q HN 0.486 nan 8.270 nan 0.000 0.413 123 Y N 0.134 120.318 120.300 -0.193 0.000 2.738 123 Y HA -0.125 4.426 4.550 0.000 0.000 0.293 123 Y C 1.675 177.516 175.900 -0.099 0.000 1.156 123 Y CA 1.362 59.378 58.100 -0.141 0.000 1.410 123 Y CB -0.552 37.873 38.460 -0.057 0.000 0.966 123 Y HN 0.193 nan 8.280 nan 0.000 0.568 124 T N -3.834 110.735 114.554 0.025 0.000 3.308 124 T HA 0.279 4.629 4.350 0.000 0.000 0.270 124 T C 0.650 175.344 174.700 -0.010 0.000 0.992 124 T CA -0.236 61.869 62.100 0.009 0.000 0.931 124 T CB 0.268 69.146 68.868 0.018 0.000 1.142 124 T HN 0.403 nan 8.240 nan 0.000 0.525 125 Q N -0.124 119.678 119.800 0.004 0.000 1.892 125 Q HA 0.291 4.631 4.340 0.000 0.000 0.200 125 Q C -1.047 175.205 176.000 0.420 0.000 0.726 125 Q CA -0.403 55.487 55.803 0.145 0.000 0.853 125 Q CB 1.010 29.849 28.738 0.169 0.000 1.211 125 Q HN 0.737 nan 8.270 nan 0.000 0.420 126 Y N -0.414 119.842 120.300 -0.074 0.000 2.429 126 Y HA 0.649 5.199 4.550 0.000 0.000 0.342 126 Y C 0.824 176.672 175.900 -0.088 0.000 1.004 126 Y CA -1.382 56.666 58.100 -0.086 0.000 1.075 126 Y CB 1.749 40.134 38.460 -0.125 0.000 1.214 126 Y HN 0.055 nan 8.280 nan 0.000 0.455 127 G N 0.044 108.890 108.800 0.077 0.000 2.616 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.268 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.268 127 G C 0.877 175.784 174.900 0.012 0.000 1.213 127 G CA 0.042 45.155 45.100 0.021 0.000 0.926 127 G HN 1.101 nan 8.290 nan 0.000 0.523 128 G N -2.541 106.255 108.800 -0.007 0.000 2.184 128 G HA2 -0.129 3.831 3.960 0.000 0.000 0.264 128 G HA3 -0.129 3.831 3.960 0.000 0.000 0.264 128 G C 0.235 175.115 174.900 -0.033 0.000 0.975 128 G CA 0.820 45.910 45.100 -0.017 0.000 0.642 128 G HN 1.503 nan 8.290 nan 0.000 0.536 129 V N -0.437 119.452 119.914 -0.043 0.000 3.158 129 V HA 0.930 5.050 4.120 0.000 0.000 0.311 129 V C 0.066 176.143 176.094 -0.028 0.000 1.181 129 V CA -0.652 61.604 62.300 -0.073 0.000 1.054 129 V CB 2.044 33.730 31.823 -0.228 0.000 1.085 129 V HN 0.877 nan 8.190 nan 0.000 0.446 130 R N 0.349 120.849 120.500 0.001 0.000 2.604 130 R HA 0.706 5.046 4.340 0.000 0.000 0.281 130 R C -3.277 173.029 176.300 0.010 0.000 1.020 130 R CA -1.649 54.454 56.100 0.005 0.000 0.899 130 R CB 1.889 32.180 30.300 -0.014 0.000 1.205 130 R HN 0.422 nan 8.270 nan 0.000 0.450 131 P HA 0.016 nan 4.420 nan 0.000 0.271 131 P C -1.132 176.118 177.300 -0.083 0.000 1.244 131 P CA -0.173 62.952 63.100 0.042 0.000 0.793 131 P CB 0.230 31.979 31.700 0.081 0.000 0.984 132 Y N -0.599 119.656 120.300 -0.074 0.000 2.377 132 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 132 Y C 1.856 177.726 175.900 -0.049 0.000 1.108 132 Y CA 0.225 58.269 58.100 -0.093 0.000 1.308 132 Y CB -0.054 38.311 38.460 -0.159 0.000 1.216 132 Y HN 0.408 nan 8.280 nan 0.000 0.518 133 G N 2.823 111.673 108.800 0.084 0.000 3.474 133 G HA2 0.366 4.326 3.960 0.000 0.000 0.269 133 G HA3 0.366 4.326 3.960 0.000 0.000 0.269 133 G C -0.498 174.429 174.900 0.045 0.000 1.339 133 G CA -0.035 45.098 45.100 0.055 0.000 1.258 133 G HN 0.379 nan 8.290 nan 0.000 0.560 134 V N -0.447 119.501 119.914 0.057 0.000 2.960 134 V HA 0.716 4.836 4.120 0.000 0.000 0.315 134 V C -0.159 175.921 176.094 -0.023 0.000 1.087 134 V CA -0.698 61.607 62.300 0.008 0.000 0.982 134 V CB 2.222 34.045 31.823 -0.001 0.000 1.039 134 V HN 0.122 nan 8.190 nan 0.000 0.437 135 S N 2.661 118.327 115.700 -0.056 0.000 2.614 135 S HA 0.767 5.237 4.470 0.000 0.000 0.288 135 S C -1.296 173.219 174.600 -0.141 0.000 1.137 135 S CA -0.424 57.730 58.200 -0.076 0.000 0.992 135 S CB 1.292 64.457 63.200 -0.058 0.000 1.026 135 S HN 0.416 nan 8.310 nan 0.000 0.486 136 L N 3.496 124.600 121.223 -0.199 0.000 2.346 136 L HA 0.644 4.984 4.340 0.000 0.000 0.276 136 L C -0.509 176.093 176.870 -0.447 0.000 1.006 136 L CA -0.272 54.329 54.840 -0.398 0.000 0.817 136 L CB 1.052 42.739 42.059 -0.621 0.000 1.272 136 L HN 0.586 nan 8.230 nan 0.000 0.421 137 I N 3.040 123.341 120.570 -0.448 0.000 2.382 137 I HA 0.386 4.557 4.170 0.000 0.000 0.286 137 I C -0.819 175.118 176.117 -0.300 0.000 1.002 137 I CA -0.279 60.856 61.300 -0.274 0.000 1.135 137 I CB 0.918 38.814 38.000 -0.175 0.000 1.288 137 I HN 0.312 nan 8.210 nan 0.000 0.448 138 F N 4.678 124.691 119.950 0.105 0.000 2.399 138 F HA 0.802 5.329 4.527 0.000 0.000 0.328 138 F C 0.492 176.388 175.800 0.159 0.000 1.084 138 F CA -0.541 57.545 58.000 0.143 0.000 1.053 138 F CB 1.739 40.867 39.000 0.214 0.000 1.209 138 F HN 0.437 nan 8.300 nan 0.000 0.502 139 A N 1.067 124.109 122.820 0.370 0.000 2.577 139 A HA 0.828 5.148 4.320 0.000 0.000 0.297 139 A C -0.559 177.246 177.584 0.369 0.000 1.060 139 A CA 0.065 52.267 52.037 0.275 0.000 0.697 139 A CB 1.323 20.445 19.000 0.204 0.000 1.281 139 A HN 1.336 nan 8.150 nan 0.000 0.402 140 G N 0.084 109.017 108.800 0.221 0.000 2.335 140 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 140 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 140 G C -2.062 172.881 174.900 0.071 0.000 1.261 140 G CA -0.381 44.846 45.100 0.212 0.000 0.871 140 G HN 0.940 nan 8.290 nan 0.000 0.491 141 I N 2.380 123.018 120.570 0.113 0.000 2.466 141 I HA 0.498 4.668 4.170 0.000 0.000 0.289 141 I C -1.092 175.107 176.117 0.137 0.000 1.026 141 I CA -0.812 60.540 61.300 0.086 0.000 1.078 141 I CB 1.240 39.275 38.000 0.059 0.000 1.249 141 I HN 0.795 nan 8.210 nan 0.000 0.429 142 D N 4.797 125.248 120.400 0.085 0.000 2.614 142 D HA 0.209 4.849 4.640 0.000 0.000 0.264 142 D C 0.453 176.776 176.300 0.039 0.000 1.092 142 D CA -0.492 53.546 54.000 0.064 0.000 1.071 142 D CB 0.740 41.578 40.800 0.064 0.000 1.443 142 D HN 0.138 nan 8.370 nan 0.000 0.528 143 Q N -0.541 119.269 119.800 0.016 0.000 2.344 143 Q HA -0.111 4.229 4.340 0.000 0.000 0.212 143 Q C 1.693 177.696 176.000 0.006 0.000 0.991 143 Q CA 1.281 57.086 55.803 0.004 0.000 0.897 143 Q CB -0.374 28.355 28.738 -0.015 0.000 0.915 143 Q HN 0.532 nan 8.270 nan 0.000 0.438 144 I N -1.836 118.741 120.570 0.012 0.000 2.628 144 I HA 0.135 4.305 4.170 0.000 0.000 0.255 144 I C 1.435 177.553 176.117 0.001 0.000 1.119 144 I CA 1.270 62.575 61.300 0.007 0.000 1.448 144 I CB -0.137 37.871 38.000 0.015 0.000 1.133 144 I HN 0.235 nan 8.210 nan 0.000 0.438 145 G N -0.785 108.017 108.800 0.003 0.000 2.247 145 G HA2 0.014 3.974 3.960 0.000 0.000 0.229 145 G HA3 0.014 3.974 3.960 0.000 0.000 0.229 145 G C -2.871 172.005 174.900 -0.041 0.000 1.345 145 G CA -0.945 44.144 45.100 -0.019 0.000 1.100 145 G HN -0.126 nan 8.290 nan 0.000 0.473 146 P HA 0.382 nan 4.420 nan 0.000 0.265 146 P C -0.505 176.727 177.300 -0.113 0.000 1.193 146 P CA 0.343 63.363 63.100 -0.134 0.000 0.765 146 P CB 0.436 32.017 31.700 -0.198 0.000 0.823 147 R N 2.452 122.890 120.500 -0.104 0.000 2.673 147 R HA 0.714 5.054 4.340 0.000 0.000 0.281 147 R C -1.378 174.811 176.300 -0.184 0.000 0.991 147 R CA -0.996 55.002 56.100 -0.170 0.000 0.896 147 R CB 1.842 32.130 30.300 -0.021 0.000 1.201 147 R HN 0.362 nan 8.270 nan 0.000 0.457 148 L N 2.637 123.612 121.223 -0.413 0.000 2.580 148 L HA 0.573 4.913 4.340 0.000 0.000 0.266 148 L C -1.869 174.787 176.870 -0.357 0.000 0.955 148 L CA -0.282 54.422 54.840 -0.226 0.000 0.886 148 L CB 1.260 43.250 42.059 -0.114 0.000 1.263 148 L HN 0.539 nan 8.230 nan 0.000 0.406 149 F N 2.512 122.585 119.950 0.204 0.000 2.588 149 F HA 0.654 5.181 4.527 0.000 0.000 0.314 149 F C -0.596 175.325 175.800 0.202 0.000 1.069 149 F CA -0.687 57.463 58.000 0.249 0.000 0.931 149 F CB 2.178 41.332 39.000 0.256 0.000 1.260 149 F HN 0.532 nan 8.300 nan 0.000 0.465 150 D N 0.663 121.306 120.400 0.404 0.000 2.542 150 D HA 0.202 4.842 4.640 0.000 0.000 0.252 150 D C -1.359 175.054 176.300 0.189 0.000 1.222 150 D CA -0.290 53.812 54.000 0.170 0.000 0.895 150 D CB 1.134 41.920 40.800 -0.024 0.000 1.207 150 D HN 0.535 nan 8.370 nan 0.000 0.558 151 C N 4.889 124.268 119.300 0.131 0.000 2.265 151 C HA 0.411 4.871 4.460 0.000 0.000 0.332 151 C C 0.171 175.181 174.990 0.032 0.000 1.248 151 C CA -0.448 58.638 59.018 0.114 0.000 1.727 151 C CB -0.469 27.386 27.740 0.191 0.000 2.348 151 C HN 0.722 nan 8.230 nan 0.000 0.519 152 D N 5.997 126.421 120.400 0.040 0.000 2.432 152 D HA 0.280 4.920 4.640 0.000 0.000 0.258 152 D C -1.948 174.360 176.300 0.014 0.000 1.146 152 D CA -1.337 52.675 54.000 0.020 0.000 1.015 152 D CB 0.901 41.720 40.800 0.033 0.000 1.107 152 D HN 0.207 nan 8.370 nan 0.000 0.529 153 P HA -0.103 nan 4.420 nan 0.000 0.217 153 P C 0.903 178.227 177.300 0.041 0.000 1.151 153 P CA 2.358 65.480 63.100 0.037 0.000 0.849 153 P CB -0.031 31.698 31.700 0.047 0.000 0.787 154 A N -1.620 121.218 122.820 0.030 0.000 2.238 154 A HA 0.420 4.740 4.320 0.000 0.000 0.208 154 A C 1.677 179.275 177.584 0.024 0.000 1.177 154 A CA 0.877 52.931 52.037 0.028 0.000 0.804 154 A CB -1.149 17.863 19.000 0.019 0.000 0.823 154 A HN 0.267 nan 8.150 nan 0.000 0.482 155 G N -1.699 107.112 108.800 0.018 0.000 2.176 155 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 155 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 155 G C 0.355 175.271 174.900 0.026 0.000 0.986 155 G CA 0.250 45.357 45.100 0.011 0.000 0.643 155 G HN 0.573 nan 8.290 nan 0.000 0.522 156 T N 2.168 116.745 114.554 0.039 0.000 2.799 156 T HA 0.505 4.855 4.350 0.000 0.000 0.296 156 T C 0.711 175.460 174.700 0.081 0.000 0.947 156 T CA 0.827 62.959 62.100 0.054 0.000 1.141 156 T CB 0.547 69.448 68.868 0.056 0.000 0.891 156 T HN 0.871 nan 8.240 nan 0.000 0.533 157 I N 1.369 121.991 120.570 0.087 0.000 2.608 157 I HA 0.660 4.830 4.170 0.000 0.000 0.295 157 I C -0.621 175.599 176.117 0.171 0.000 1.049 157 I CA -1.038 60.346 61.300 0.140 0.000 1.063 157 I CB 2.222 40.269 38.000 0.078 0.000 1.248 157 I HN 0.441 nan 8.210 nan 0.000 0.424 158 N N 3.202 122.068 118.700 0.277 0.000 2.287 158 N HA 0.254 4.994 4.740 0.000 0.000 0.289 158 N C -1.646 174.044 175.510 0.300 0.000 1.066 158 N CA -0.778 52.386 53.050 0.190 0.000 0.841 158 N CB 2.769 41.268 38.487 0.021 0.000 1.599 158 N HN 0.738 nan 8.380 nan 0.000 0.476 159 E N 2.283 122.573 120.200 0.149 0.000 2.200 159 E HA 0.230 4.580 4.350 0.000 0.000 0.283 159 E C -1.187 175.319 176.600 -0.155 0.000 1.015 159 E CA -0.217 56.158 56.400 -0.042 0.000 0.819 159 E CB 0.640 30.223 29.700 -0.195 0.000 1.081 159 E HN 0.400 nan 8.360 nan 0.000 0.397 160 Y N 2.570 122.769 120.300 -0.169 0.000 2.699 160 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 160 Y C 0.914 176.714 175.900 -0.166 0.000 1.141 160 Y CA -0.764 57.256 58.100 -0.133 0.000 1.246 160 Y CB 1.256 39.648 38.460 -0.114 0.000 1.426 160 Y HN 0.461 nan 8.280 nan 0.000 0.559 161 K N 0.161 120.585 120.400 0.040 0.000 2.464 161 K HA 0.662 4.982 4.320 0.000 0.000 0.206 161 K C -0.902 175.547 176.600 -0.251 0.000 1.186 161 K CA 0.391 56.635 56.287 -0.073 0.000 0.990 161 K CB 1.377 33.864 32.500 -0.021 0.000 1.003 161 K HN 0.504 nan 8.250 nan 0.000 0.562 162 A N 0.867 123.567 122.820 -0.201 0.000 2.572 162 A HA 0.487 4.807 4.320 0.000 0.000 0.303 162 A C -0.893 176.565 177.584 -0.211 0.000 1.059 162 A CA -0.475 51.378 52.037 -0.307 0.000 0.788 162 A CB 1.438 20.031 19.000 -0.678 0.000 1.282 162 A HN -0.060 nan 8.150 nan 0.000 0.397 163 T N -0.213 114.147 114.554 -0.323 0.000 2.693 163 T HA 0.965 5.315 4.350 0.000 0.000 0.304 163 T C -1.182 173.321 174.700 -0.329 0.000 1.471 163 T CA 0.622 62.435 62.100 -0.479 0.000 0.993 163 T CB 1.326 69.383 68.868 -1.351 0.000 1.554 163 T HN 2.613 nan 8.240 nan 0.000 0.496 164 A N 0.730 123.372 122.820 -0.297 0.000 2.599 164 A HA 0.864 5.184 4.320 0.000 0.000 0.290 164 A C -1.494 175.992 177.584 -0.162 0.000 1.101 164 A CA -0.637 51.283 52.037 -0.195 0.000 0.674 164 A CB 0.964 19.882 19.000 -0.136 0.000 1.277 164 A HN 1.361 nan 8.150 nan 0.000 0.419 165 I N -2.429 118.065 120.570 -0.127 0.000 3.074 165 I HA 0.955 5.125 4.170 0.000 0.000 0.310 165 I C 0.232 176.303 176.117 -0.076 0.000 1.153 165 I CA -0.475 60.767 61.300 -0.097 0.000 0.993 165 I CB 2.040 39.977 38.000 -0.105 0.000 1.237 165 I HN 2.166 nan 8.210 nan 0.000 0.443 166 G N 2.239 111.005 108.800 -0.057 0.000 2.541 166 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 166 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 166 G C 0.271 175.151 174.900 -0.034 0.000 1.286 166 G CA -0.144 44.928 45.100 -0.046 0.000 0.894 166 G HN 1.470 nan 8.290 nan 0.000 0.575 167 S N -0.926 114.757 115.700 -0.028 0.000 2.462 167 S HA 0.010 4.480 4.470 0.000 0.000 0.243 167 S C 2.275 176.864 174.600 -0.019 0.000 1.003 167 S CA 2.168 60.356 58.200 -0.019 0.000 0.970 167 S CB -0.299 62.890 63.200 -0.018 0.000 0.762 167 S HN 2.069 nan 8.310 nan 0.000 0.510 168 G N 1.578 110.362 108.800 -0.027 0.000 2.471 168 G HA2 0.039 3.999 3.960 0.000 0.000 0.211 168 G HA3 0.039 3.999 3.960 0.000 0.000 0.211 168 G C 0.873 175.760 174.900 -0.022 0.000 1.194 168 G CA 0.509 45.594 45.100 -0.026 0.000 0.816 168 G HN 0.511 nan 8.290 nan 0.000 0.545 169 K N 0.032 120.410 120.400 -0.036 0.000 2.316 169 K HA -0.416 3.904 4.320 0.000 0.000 0.197 169 K C 1.872 178.464 176.600 -0.013 0.000 0.736 169 K CA 2.673 58.937 56.287 -0.038 0.000 1.105 169 K CB -1.078 31.400 32.500 -0.038 0.000 1.063 169 K HN 0.274 nan 8.250 nan 0.000 0.624 170 D N -0.382 120.019 120.400 0.001 0.000 2.177 170 D HA -0.254 4.386 4.640 0.000 0.000 0.189 170 D C 1.861 178.181 176.300 0.033 0.000 1.002 170 D CA 2.164 56.175 54.000 0.018 0.000 0.845 170 D CB -0.519 40.292 40.800 0.019 0.000 0.960 170 D HN 0.596 nan 8.370 nan 0.000 0.447 171 A N 0.664 123.502 122.820 0.030 0.000 1.972 171 A HA -0.122 4.198 4.320 0.000 0.000 0.219 171 A C 2.585 180.214 177.584 0.074 0.000 1.169 171 A CA 1.318 53.386 52.037 0.051 0.000 0.635 171 A CB -0.573 18.448 19.000 0.036 0.000 0.810 171 A HN 0.187 nan 8.150 nan 0.000 0.446 172 V N -0.835 119.098 119.914 0.031 0.000 2.591 172 V HA -0.140 3.980 4.120 0.000 0.000 0.249 172 V C 2.402 178.539 176.094 0.070 0.000 1.053 172 V CA 1.664 63.972 62.300 0.013 0.000 1.068 172 V CB -0.320 31.472 31.823 -0.052 0.000 0.689 172 V HN 0.357 nan 8.190 nan 0.000 0.462 173 V N -0.568 119.380 119.914 0.056 0.000 2.649 173 V HA -0.143 3.977 4.120 0.000 0.000 0.248 173 V C 2.613 178.774 176.094 0.111 0.000 1.054 173 V CA 1.810 64.151 62.300 0.068 0.000 1.073 173 V CB -0.047 31.798 31.823 0.038 0.000 0.699 173 V HN 0.610 nan 8.190 nan 0.000 0.463 174 S N -0.195 115.569 115.700 0.107 0.000 2.374 174 S HA -0.245 4.225 4.470 0.000 0.000 0.227 174 S C 1.856 176.534 174.600 0.130 0.000 1.037 174 S CA 2.117 60.376 58.200 0.098 0.000 1.024 174 S CB -0.382 62.869 63.200 0.086 0.000 0.861 174 S HN 0.546 nan 8.310 nan 0.000 0.456 175 F N 1.877 121.841 119.950 0.024 0.000 1.999 175 F HA 0.067 4.594 4.527 0.000 0.000 0.293 175 F C 2.006 177.838 175.800 0.054 0.000 1.173 175 F CA 1.722 59.742 58.000 0.034 0.000 1.162 175 F CB -0.924 38.093 39.000 0.028 0.000 0.981 175 F HN 0.156 nan 8.300 nan 0.000 0.479 176 L N 0.389 121.951 121.223 0.564 0.000 2.085 176 L HA -0.295 4.045 4.340 0.000 0.000 0.218 176 L C 2.221 179.224 176.870 0.221 0.000 1.080 176 L CA 1.686 56.763 54.840 0.395 0.000 0.776 176 L CB -0.857 41.336 42.059 0.223 0.000 0.891 176 L HN 0.275 nan 8.230 nan 0.000 0.437 177 E N 0.742 121.029 120.200 0.145 0.000 2.533 177 E HA -0.152 4.199 4.350 0.000 0.000 0.203 177 E C 0.899 177.532 176.600 0.055 0.000 1.101 177 E CA 0.562 57.020 56.400 0.096 0.000 0.894 177 E CB 0.071 29.817 29.700 0.076 0.000 0.843 177 E HN 0.635 nan 8.360 nan 0.000 0.552 178 R N -1.825 118.685 120.500 0.016 0.000 2.486 178 R HA 0.219 4.559 4.340 0.000 0.000 0.388 178 R C 0.558 176.785 176.300 -0.122 0.000 0.810 178 R CA -0.178 55.892 56.100 -0.049 0.000 1.057 178 R CB 0.273 30.524 30.300 -0.081 0.000 1.670 178 R HN -0.184 nan 8.270 nan 0.000 0.551 179 E N -0.256 119.904 120.200 -0.067 0.000 2.629 179 E HA 0.008 4.358 4.350 0.000 0.000 0.196 179 E C -0.856 175.793 176.600 0.082 0.000 0.977 179 E CA -0.203 56.141 56.400 -0.093 0.000 1.663 179 E CB 0.121 29.580 29.700 -0.403 0.000 2.258 179 E HN 0.162 nan 8.360 nan 0.000 1.079 180 Y N 3.517 123.863 120.300 0.078 0.000 2.620 180 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 180 Y C -0.227 175.713 175.900 0.066 0.000 1.186 180 Y CA 0.672 58.835 58.100 0.104 0.000 1.467 180 Y CB 0.402 38.932 38.460 0.115 0.000 1.262 180 Y HN -0.317 nan 8.280 nan 0.000 0.550 181 K N 7.263 127.205 120.400 -0.764 0.000 2.613 181 K HA 0.137 4.457 4.320 0.000 0.000 0.248 181 K C -0.695 175.448 176.600 -0.762 0.000 0.959 181 K CA -0.752 55.200 56.287 -0.559 0.000 0.855 181 K CB 1.391 33.750 32.500 -0.236 0.000 1.143 181 K HN 0.812 nan 8.250 nan 0.000 0.437 182 E N 2.467 122.299 120.200 -0.613 0.000 2.492 182 E HA -0.144 4.206 4.350 0.000 0.000 0.266 182 E C -0.053 176.501 176.600 -0.077 0.000 1.187 182 E CA -0.145 56.119 56.400 -0.226 0.000 1.036 182 E CB 0.186 29.920 29.700 0.056 0.000 0.994 182 E HN 0.522 nan 8.360 nan 0.000 0.468 183 N N -1.050 117.693 118.700 0.072 0.000 2.732 183 N HA -0.197 4.543 4.740 0.000 0.000 0.250 183 N C -0.317 175.251 175.510 0.096 0.000 1.097 183 N CA 0.979 54.094 53.050 0.108 0.000 0.812 183 N CB -1.173 37.347 38.487 0.055 0.000 1.148 183 N HN 0.447 nan 8.380 nan 0.000 0.572 184 L N 1.774 123.032 121.223 0.058 0.000 2.506 184 L HA 0.100 4.440 4.340 0.000 0.000 0.281 184 L C -1.427 175.414 176.870 -0.048 0.000 1.228 184 L CA -0.844 53.991 54.840 -0.008 0.000 0.850 184 L CB -0.103 41.932 42.059 -0.040 0.000 1.110 184 L HN -0.112 nan 8.230 nan 0.000 0.496 185 P HA 0.036 nan 4.420 nan 0.000 0.275 185 P C 0.388 177.504 177.300 -0.306 0.000 1.276 185 P CA -0.074 62.943 63.100 -0.139 0.000 0.782 185 P CB 1.181 32.844 31.700 -0.062 0.000 0.851 186 E N 3.931 123.705 120.200 -0.710 0.000 2.786 186 E HA -0.382 3.968 4.350 0.000 0.000 0.237 186 E C 1.624 178.034 176.600 -0.316 0.000 0.950 186 E CA 2.705 58.575 56.400 -0.884 0.000 1.380 186 E CB -0.538 28.887 29.700 -0.460 0.000 1.351 186 E HN 0.391 nan 8.360 nan 0.000 0.484 187 K N 0.139 120.503 120.400 -0.060 0.000 2.144 187 K HA -0.266 4.054 4.320 0.000 0.000 0.209 187 K C 2.220 178.905 176.600 0.142 0.000 1.047 187 K CA 2.133 58.520 56.287 0.166 0.000 0.927 187 K CB -0.141 32.433 32.500 0.123 0.000 0.716 187 K HN 0.311 nan 8.250 nan 0.000 0.454 188 E N -0.772 119.431 120.200 0.006 0.000 2.072 188 E HA -0.151 4.199 4.350 0.000 0.000 0.190 188 E C 1.917 178.530 176.600 0.023 0.000 0.982 188 E CA 0.859 57.268 56.400 0.016 0.000 0.803 188 E CB -0.043 29.644 29.700 -0.021 0.000 0.755 188 E HN 0.417 nan 8.360 nan 0.000 0.453 189 A N 0.806 123.597 122.820 -0.047 0.000 1.933 189 A HA -0.141 4.179 4.320 0.000 0.000 0.218 189 A C 2.436 180.032 177.584 0.021 0.000 1.175 189 A CA 1.076 53.118 52.037 0.009 0.000 0.628 189 A CB -0.618 18.375 19.000 -0.013 0.000 0.814 189 A HN 0.117 nan 8.150 nan 0.000 0.444 190 V N 0.713 120.612 119.914 -0.025 0.000 2.231 190 V HA -0.310 3.810 4.120 0.000 0.000 0.248 190 V C 2.953 179.041 176.094 -0.010 0.000 1.054 190 V CA 2.694 64.939 62.300 -0.091 0.000 1.015 190 V CB -1.730 29.993 31.823 -0.168 0.000 0.638 190 V HN 0.785 nan 8.190 nan 0.000 0.444 191 T N -0.275 114.396 114.554 0.196 0.000 2.746 191 T HA -0.220 4.130 4.350 0.000 0.000 0.267 191 T C 1.943 176.695 174.700 0.087 0.000 1.039 191 T CA 1.728 63.958 62.100 0.216 0.000 1.142 191 T CB -0.631 68.383 68.868 0.242 0.000 0.866 191 T HN 0.391 nan 8.240 nan 0.000 0.444 192 L N 1.585 122.863 121.223 0.092 0.000 1.997 192 L HA -0.074 4.266 4.340 0.000 0.000 0.216 192 L C 2.731 179.596 176.870 -0.008 0.000 1.074 192 L CA 2.213 57.120 54.840 0.112 0.000 0.763 192 L CB -1.093 41.071 42.059 0.175 0.000 0.890 192 L HN 0.409 nan 8.230 nan 0.000 0.434 193 G N 0.072 108.863 108.800 -0.016 0.000 2.422 193 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 193 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 193 G C 1.470 176.260 174.900 -0.184 0.000 1.146 193 G CA 0.840 45.876 45.100 -0.106 0.000 0.769 193 G HN 0.363 nan 8.290 nan 0.000 0.547 194 I N 1.100 121.596 120.570 -0.124 0.000 2.208 194 I HA -0.142 4.028 4.170 0.000 0.000 0.245 194 I C 2.593 178.619 176.117 -0.152 0.000 1.097 194 I CA 1.294 62.528 61.300 -0.111 0.000 1.363 194 I CB -0.970 37.020 38.000 -0.017 0.000 1.051 194 I HN 0.234 nan 8.210 nan 0.000 0.413 195 K N 0.867 121.163 120.400 -0.174 0.000 1.985 195 K HA -0.117 4.203 4.320 0.000 0.000 0.210 195 K C 2.283 178.539 176.600 -0.574 0.000 1.047 195 K CA 1.630 57.782 56.287 -0.225 0.000 0.932 195 K CB -0.355 32.106 32.500 -0.064 0.000 0.716 195 K HN 0.276 nan 8.250 nan 0.000 0.439 196 A N 1.858 123.984 122.820 -1.157 0.000 1.884 196 A HA -0.234 4.086 4.320 0.000 0.000 0.219 196 A C 2.176 179.430 177.584 -0.550 0.000 1.197 196 A CA 1.836 52.983 52.037 -1.483 0.000 0.637 196 A CB -0.860 17.511 19.000 -1.048 0.000 0.827 196 A HN 0.304 nan 8.150 nan 0.000 0.450 197 L N -0.134 120.878 121.223 -0.351 0.000 1.989 197 L HA -0.208 4.132 4.340 0.000 0.000 0.211 197 L C 2.212 178.993 176.870 -0.150 0.000 1.071 197 L CA 2.628 57.350 54.840 -0.197 0.000 0.749 197 L CB -0.857 41.107 42.059 -0.157 0.000 0.890 197 L HN 0.424 nan 8.230 nan 0.000 0.431 198 K N 0.020 120.333 120.400 -0.146 0.000 2.015 198 K HA -0.217 4.103 4.320 0.000 0.000 0.220 198 K C 1.792 178.358 176.600 -0.058 0.000 1.055 198 K CA 2.216 58.453 56.287 -0.083 0.000 0.951 198 K CB -0.768 31.695 32.500 -0.062 0.000 0.725 198 K HN 0.642 nan 8.250 nan 0.000 0.449 199 S N 0.513 116.177 115.700 -0.061 0.000 2.776 199 S HA -0.067 4.403 4.470 0.000 0.000 0.242 199 S C 1.362 175.970 174.600 0.013 0.000 0.977 199 S CA 1.049 59.257 58.200 0.012 0.000 0.985 199 S CB -0.464 62.803 63.200 0.111 0.000 0.782 199 S HN 0.338 nan 8.310 nan 0.000 0.542 200 S N -0.326 115.362 115.700 -0.020 0.000 2.520 200 S HA 0.376 4.846 4.470 0.000 0.000 0.219 200 S C 0.589 175.183 174.600 -0.010 0.000 1.028 200 S CA -0.626 57.566 58.200 -0.012 0.000 0.921 200 S CB -0.327 62.853 63.200 -0.032 0.000 0.844 200 S HN 0.463 nan 8.310 nan 0.000 0.495 201 L N 1.626 122.841 121.223 -0.014 0.000 2.425 201 L HA 0.345 4.685 4.340 0.000 0.000 0.225 201 L C 0.439 177.308 176.870 -0.001 0.000 1.222 201 L CA -0.143 54.691 54.840 -0.011 0.000 0.832 201 L CB 0.245 42.297 42.059 -0.013 0.000 1.238 201 L HN 0.328 nan 8.230 nan 0.000 0.533 202 E N -0.161 120.038 120.200 -0.001 0.000 2.202 202 E HA 0.233 4.583 4.350 0.000 0.000 0.272 202 E C -1.016 175.586 176.600 0.004 0.000 0.951 202 E CA -0.752 55.650 56.400 0.003 0.000 0.813 202 E CB 1.362 31.063 29.700 0.001 0.000 1.151 202 E HN 0.388 nan 8.360 nan 0.000 0.398 203 E N 0.439 120.643 120.200 0.007 0.000 2.760 203 E HA -0.111 4.239 4.350 0.000 0.000 0.268 203 E C 0.833 177.436 176.600 0.005 0.000 0.935 203 E CA 1.359 57.763 56.400 0.007 0.000 0.960 203 E CB 0.233 29.937 29.700 0.008 0.000 0.931 203 E HN 0.878 nan 8.360 nan 0.000 0.483 204 G N 3.158 111.961 108.800 0.005 0.000 2.420 204 G HA2 -0.308 3.652 3.960 0.000 0.000 0.221 204 G HA3 -0.308 3.652 3.960 0.000 0.000 0.221 204 G C 0.110 175.011 174.900 0.002 0.000 1.117 204 G CA 0.054 45.156 45.100 0.003 0.000 0.657 204 G HN 0.579 nan 8.290 nan 0.000 0.512 205 E N 1.568 121.768 120.200 0.000 0.000 2.413 205 E HA 0.367 4.717 4.350 0.000 0.000 0.263 205 E C -0.046 176.553 176.600 -0.002 0.000 1.015 205 E CA 0.218 56.617 56.400 -0.002 0.000 0.916 205 E CB 0.778 30.475 29.700 -0.005 0.000 0.947 205 E HN 0.472 nan 8.360 nan 0.000 0.440 206 E N 3.554 123.753 120.200 -0.002 0.000 2.102 206 E HA 0.109 4.459 4.350 0.000 0.000 0.263 206 E C -0.947 175.650 176.600 -0.004 0.000 0.894 206 E CA -0.940 55.459 56.400 -0.001 0.000 0.746 206 E CB 0.670 30.370 29.700 0.001 0.000 1.129 206 E HN 0.246 nan 8.360 nan 0.000 0.416 207 L N 5.204 126.423 121.223 -0.007 0.000 2.780 207 L HA -0.029 4.311 4.340 0.000 0.000 0.275 207 L C -0.188 176.677 176.870 -0.008 0.000 1.153 207 L CA 0.916 55.748 54.840 -0.013 0.000 0.993 207 L CB -0.367 41.681 42.059 -0.019 0.000 1.319 207 L HN 0.497 nan 8.230 nan 0.000 0.479 208 K N 3.899 124.293 120.400 -0.010 0.000 2.462 208 K HA 0.477 4.797 4.320 0.000 0.000 0.257 208 K C 0.190 176.786 176.600 -0.007 0.000 1.062 208 K CA -0.147 56.137 56.287 -0.005 0.000 0.923 208 K CB 0.124 32.620 32.500 -0.007 0.000 1.210 208 K HN 0.762 nan 8.250 nan 0.000 0.502 209 A N 2.974 125.793 122.820 -0.002 0.000 2.444 209 A HA 0.199 4.519 4.320 0.000 0.000 0.287 209 A C -2.077 175.495 177.584 -0.019 0.000 1.195 209 A CA -1.002 51.034 52.037 -0.002 0.000 0.858 209 A CB -0.601 18.405 19.000 0.009 0.000 1.117 209 A HN 0.323 nan 8.150 nan 0.000 0.521 210 P HA 0.319 nan 4.420 nan 0.000 0.296 210 P C -0.610 176.647 177.300 -0.071 0.000 1.301 210 P CA -0.542 62.524 63.100 -0.058 0.000 0.862 210 P CB 1.292 32.946 31.700 -0.077 0.000 1.046 211 E N 3.623 123.783 120.200 -0.067 0.000 2.373 211 E HA 0.489 4.839 4.350 0.000 0.000 0.263 211 E C -0.103 176.424 176.600 -0.121 0.000 1.073 211 E CA -0.716 55.644 56.400 -0.067 0.000 0.894 211 E CB 0.510 30.182 29.700 -0.046 0.000 1.008 211 E HN 0.426 nan 8.360 nan 0.000 0.420 212 I N -2.328 118.155 120.570 -0.146 0.000 2.752 212 I HA 0.784 4.954 4.170 0.000 0.000 0.295 212 I C -1.303 174.700 176.117 -0.190 0.000 1.219 212 I CA -1.284 59.853 61.300 -0.272 0.000 1.030 212 I CB 2.167 39.819 38.000 -0.580 0.000 1.259 212 I HN 0.687 nan 8.210 nan 0.000 0.423 213 A N 3.254 126.013 122.820 -0.101 0.000 2.539 213 A HA 0.959 5.279 4.320 0.000 0.000 0.296 213 A C -0.662 177.044 177.584 0.203 0.000 1.073 213 A CA -0.159 51.959 52.037 0.135 0.000 0.700 213 A CB 2.007 21.126 19.000 0.198 0.000 1.296 213 A HN 1.183 nan 8.150 nan 0.000 0.405 214 S N 0.225 116.096 115.700 0.285 0.000 2.671 214 S HA 0.879 5.349 4.470 0.000 0.000 0.277 214 S C -0.908 173.548 174.600 -0.240 0.000 1.165 214 S CA -0.511 57.747 58.200 0.096 0.000 0.822 214 S CB 1.316 64.662 63.200 0.244 0.000 1.150 214 S HN 1.705 nan 8.310 nan 0.000 0.479 215 I N 0.708 121.043 120.570 -0.392 0.000 2.918 215 I HA 0.693 4.863 4.170 0.000 0.000 0.301 215 I C -1.824 174.141 176.117 -0.253 0.000 1.312 215 I CA -0.360 60.648 61.300 -0.487 0.000 1.007 215 I CB 2.344 39.778 38.000 -0.944 0.000 1.281 215 I HN 1.136 nan 8.210 nan 0.000 0.440 216 T N 2.385 116.832 114.554 -0.177 0.000 3.071 216 T HA 0.375 4.725 4.350 0.000 0.000 0.311 216 T C -0.524 174.122 174.700 -0.089 0.000 1.042 216 T CA -0.684 61.356 62.100 -0.099 0.000 1.028 216 T CB 1.249 70.140 68.868 0.039 0.000 1.068 216 T HN 0.404 nan 8.240 nan 0.000 0.451 217 V N 2.895 122.761 119.914 -0.081 0.000 3.178 217 V HA 0.106 4.226 4.120 0.000 0.000 0.282 217 V C 1.856 177.938 176.094 -0.021 0.000 1.226 217 V CA 2.039 64.316 62.300 -0.040 0.000 1.314 217 V CB -1.151 30.658 31.823 -0.022 0.000 0.775 217 V HN 1.818 nan 8.190 nan 0.000 0.409 218 G N 3.212 112.009 108.800 -0.006 0.000 2.175 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 218 G C -0.022 174.848 174.900 -0.049 0.000 0.982 218 G CA 0.233 45.339 45.100 0.010 0.000 0.641 218 G HN 0.723 nan 8.290 nan 0.000 0.527 219 N N -0.145 118.475 118.700 -0.133 0.000 2.292 219 N HA 0.488 5.228 4.740 0.000 0.000 0.303 219 N C -0.302 174.974 175.510 -0.389 0.000 1.140 219 N CA -0.931 52.004 53.050 -0.192 0.000 0.788 219 N CB 1.492 39.912 38.487 -0.112 0.000 1.361 219 N HN 0.094 nan 8.380 nan 0.000 0.489 220 K N 0.710 120.884 120.400 -0.377 0.000 2.102 220 K HA 0.192 4.512 4.320 0.000 0.000 0.244 220 K C -0.317 176.186 176.600 -0.162 0.000 1.021 220 K CA -0.288 55.747 56.287 -0.421 0.000 0.913 220 K CB 0.607 32.970 32.500 -0.228 0.000 1.062 220 K HN 0.389 nan 8.250 nan 0.000 0.485 221 Y N 0.971 121.189 120.300 -0.137 0.000 2.245 221 Y HA -0.053 4.497 4.550 0.000 0.000 0.355 221 Y C 0.646 176.545 175.900 -0.000 0.000 1.278 221 Y CA 0.746 58.827 58.100 -0.032 0.000 1.593 221 Y CB 0.566 39.030 38.460 0.006 0.000 1.393 221 Y HN 0.526 nan 8.280 nan 0.000 0.662 222 R N 0.217 120.896 120.500 0.299 0.000 2.633 222 R HA 0.467 4.807 4.340 0.000 0.000 0.256 222 R C -2.572 173.881 176.300 0.255 0.000 1.131 222 R CA -0.805 55.414 56.100 0.197 0.000 0.994 222 R CB 0.200 30.572 30.300 0.121 0.000 1.261 222 R HN 0.417 nan 8.270 nan 0.000 0.446 223 I N 3.321 124.001 120.570 0.185 0.000 2.312 223 I HA 0.268 4.438 4.170 0.000 0.000 0.290 223 I C -0.389 175.866 176.117 0.231 0.000 1.008 223 I CA -0.735 60.679 61.300 0.189 0.000 1.226 223 I CB 0.410 38.469 38.000 0.099 0.000 1.371 223 I HN 0.405 nan 8.210 nan 0.000 0.468 224 Y N 4.402 124.708 120.300 0.010 0.000 2.721 224 Y HA 0.090 4.640 4.550 0.000 0.000 0.329 224 Y C 0.578 176.478 175.900 0.000 0.000 1.211 224 Y CA -0.665 57.434 58.100 -0.002 0.000 1.512 224 Y CB -0.332 38.099 38.460 -0.048 0.000 1.249 224 Y HN 0.623 nan 8.280 nan 0.000 0.549 225 D N 0.805 121.275 120.400 0.116 0.000 2.304 225 D HA 0.126 4.766 4.640 0.000 0.000 0.247 225 D C 0.818 177.167 176.300 0.082 0.000 1.089 225 D CA -0.652 53.393 54.000 0.075 0.000 0.910 225 D CB 0.551 41.375 40.800 0.039 0.000 1.199 225 D HN 0.578 nan 8.370 nan 0.000 0.426 226 Q N 0.602 120.438 119.800 0.059 0.000 2.404 226 Q HA -0.329 4.011 4.340 0.000 0.000 0.214 226 Q C 1.159 177.197 176.000 0.064 0.000 0.992 226 Q CA 1.913 57.749 55.803 0.054 0.000 0.899 226 Q CB -0.388 28.371 28.738 0.035 0.000 0.921 226 Q HN 0.711 nan 8.270 nan 0.000 0.453 227 E N 0.894 121.132 120.200 0.062 0.000 2.251 227 E HA -0.143 4.207 4.350 0.000 0.000 0.194 227 E C 1.630 178.285 176.600 0.092 0.000 0.964 227 E CA 0.990 57.427 56.400 0.062 0.000 0.868 227 E CB -0.244 29.479 29.700 0.039 0.000 0.828 227 E HN 0.674 nan 8.360 nan 0.000 0.481 228 E N 1.216 121.476 120.200 0.100 0.000 2.358 228 E HA -0.047 4.303 4.350 0.000 0.000 0.195 228 E C 1.770 178.555 176.600 0.308 0.000 1.010 228 E CA 0.466 56.949 56.400 0.138 0.000 0.856 228 E CB 0.365 30.072 29.700 0.012 0.000 0.795 228 E HN 0.100 nan 8.360 nan 0.000 0.504 229 V N 0.866 120.925 119.914 0.242 0.000 2.500 229 V HA -0.111 4.009 4.120 0.000 0.000 0.243 229 V C 2.247 178.481 176.094 0.234 0.000 1.039 229 V CA 1.396 63.824 62.300 0.213 0.000 1.053 229 V CB -0.288 31.591 31.823 0.094 0.000 0.695 229 V HN 0.165 nan 8.190 nan 0.000 0.463 230 K N 0.319 120.814 120.400 0.159 0.000 2.520 230 K HA -0.215 4.105 4.320 0.000 0.000 0.197 230 K C 1.945 178.633 176.600 0.147 0.000 1.044 230 K CA 1.177 57.537 56.287 0.122 0.000 0.938 230 K CB -0.030 32.516 32.500 0.077 0.000 0.767 230 K HN 0.424 nan 8.250 nan 0.000 0.481 231 K N -0.439 120.102 120.400 0.235 0.000 2.007 231 K HA -0.076 4.244 4.320 0.000 0.000 0.206 231 K C 1.369 178.034 176.600 0.108 0.000 1.047 231 K CA 1.233 57.608 56.287 0.146 0.000 0.937 231 K CB -0.070 32.486 32.500 0.093 0.000 0.718 231 K HN 0.109 nan 8.250 nan 0.000 0.438 232 F N 1.867 121.836 119.950 0.031 0.000 2.805 232 F HA 0.074 4.601 4.527 0.000 0.000 0.301 232 F C 1.041 176.843 175.800 0.004 0.000 1.196 232 F CA 0.064 58.075 58.000 0.017 0.000 1.439 232 F CB -1.002 38.007 39.000 0.015 0.000 1.117 232 F HN -0.078 nan 8.300 nan 0.000 0.581 233 L N 0.000 121.329 121.223 0.177 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.897 54.840 0.095 0.000 0.813 233 L CB 0.000 42.101 42.059 0.070 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502