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 3hce_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LDAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.699 177.584 0.192 0.000 1.274 24 A CA 0.000 52.136 52.037 0.165 0.000 0.836 24 A CB 0.000 19.049 19.000 0.082 0.000 0.831 25 S N 0.929 116.703 115.700 0.125 0.000 2.507 25 S HA 0.112 4.583 4.470 0.001 0.000 0.235 25 S C 2.000 176.661 174.600 0.102 0.000 0.988 25 S CA 1.241 59.516 58.200 0.125 0.000 0.944 25 S CB -0.202 63.047 63.200 0.081 0.000 0.762 25 S HN 1.050 nan 8.310 nan 0.000 0.526 26 A N 0.153 123.003 122.820 0.050 0.000 1.972 26 A HA -0.084 4.237 4.320 0.001 0.000 0.219 26 A C 1.577 179.144 177.584 -0.028 0.000 1.169 26 A CA 1.084 53.101 52.037 -0.034 0.000 0.635 26 A CB -0.793 18.127 19.000 -0.133 0.000 0.810 26 A HN 0.599 nan 8.150 nan 0.000 0.446 27 Y N -0.183 120.177 120.300 0.101 0.000 2.680 27 Y HA -0.082 4.469 4.550 0.001 0.000 0.303 27 Y C 2.218 178.218 175.900 0.167 0.000 1.166 27 Y CA 0.821 58.998 58.100 0.128 0.000 1.344 27 Y CB 0.239 38.739 38.460 0.068 0.000 1.002 27 Y HN 0.320 nan 8.280 nan 0.000 0.537 28 Q N -0.353 119.594 119.800 0.245 0.000 2.403 28 Q HA 0.060 4.401 4.340 0.001 0.000 0.203 28 Q C 1.173 177.267 176.000 0.157 0.000 0.932 28 Q CA 0.626 56.542 55.803 0.188 0.000 0.945 28 Q CB 0.319 29.142 28.738 0.141 0.000 1.045 28 Q HN 0.524 nan 8.270 nan 0.000 0.511 29 R N -1.417 119.179 120.500 0.160 0.000 2.476 29 R HA 0.164 4.505 4.340 0.001 0.000 0.276 29 R C 0.005 176.402 176.300 0.162 0.000 0.941 29 R CA -0.378 55.796 56.100 0.123 0.000 1.088 29 R CB 0.462 30.799 30.300 0.062 0.000 1.216 29 R HN -0.027 nan 8.270 nan 0.000 0.533 30 F N 3.033 123.026 119.950 0.071 0.000 2.623 30 F HA -0.103 4.425 4.527 0.001 0.000 0.386 30 F C 0.100 175.963 175.800 0.105 0.000 1.068 30 F CA 0.697 58.757 58.000 0.100 0.000 1.265 30 F CB 0.446 39.571 39.000 0.207 0.000 1.026 30 F HN -0.014 nan 8.300 nan 0.000 0.568 31 E N 8.217 128.260 120.200 -0.262 0.000 2.141 31 E HA 0.171 4.522 4.350 0.001 0.000 0.259 31 E C -1.973 174.504 176.600 -0.206 0.000 0.883 31 E CA -1.749 54.579 56.400 -0.120 0.000 0.744 31 E CB 1.363 31.026 29.700 -0.062 0.000 1.150 31 E HN 0.418 nan 8.360 nan 0.000 0.420 32 P HA -0.193 nan 4.420 nan 0.000 0.216 32 P C 1.149 178.475 177.300 0.043 0.000 1.150 32 P CA 0.980 64.140 63.100 0.101 0.000 0.837 32 P CB 0.316 32.137 31.700 0.201 0.000 0.786 33 R N -0.128 120.386 120.500 0.022 0.000 2.073 33 R HA -0.016 4.325 4.340 0.001 0.000 0.234 33 R C 2.265 178.552 176.300 -0.021 0.000 1.134 33 R CA 1.811 57.914 56.100 0.005 0.000 0.952 33 R CB -1.876 28.446 30.300 0.036 0.000 0.850 33 R HN 0.175 nan 8.270 nan 0.000 0.433 34 A N 0.375 123.179 122.820 -0.026 0.000 1.969 34 A HA -0.183 4.137 4.320 0.001 0.000 0.218 34 A C 2.064 179.635 177.584 -0.022 0.000 1.169 34 A CA 1.053 53.072 52.037 -0.029 0.000 0.635 34 A CB -0.611 18.368 19.000 -0.036 0.000 0.810 34 A HN 0.402 nan 8.150 nan 0.000 0.445 35 Y N 0.597 120.789 120.300 -0.179 0.000 2.133 35 Y HA -0.129 4.422 4.550 0.001 0.000 0.287 35 Y C 1.933 177.803 175.900 -0.049 0.000 1.134 35 Y CA 1.691 59.714 58.100 -0.127 0.000 1.133 35 Y CB -0.452 37.903 38.460 -0.175 0.000 0.987 35 Y HN 0.210 nan 8.280 nan 0.000 0.502 36 L N 0.292 121.430 121.223 -0.142 0.000 1.971 36 L HA -0.324 4.017 4.340 0.001 0.000 0.215 36 L C 2.734 179.464 176.870 -0.233 0.000 1.072 36 L CA 2.185 56.815 54.840 -0.350 0.000 0.758 36 L CB -0.798 40.798 42.059 -0.773 0.000 0.889 36 L HN 0.175 nan 8.230 nan 0.000 0.433 37 R N 0.229 120.649 120.500 -0.135 0.000 2.154 37 R HA -0.208 4.132 4.340 0.001 0.000 0.248 37 R C 1.771 178.014 176.300 -0.096 0.000 1.155 37 R CA 1.938 58.010 56.100 -0.046 0.000 0.979 37 R CB -0.159 30.132 30.300 -0.015 0.000 0.869 37 R HN 0.418 nan 8.270 nan 0.000 0.452 38 N N -0.285 118.317 118.700 -0.163 0.000 2.424 38 N HA -0.012 4.728 4.740 0.001 0.000 0.178 38 N C 0.331 175.657 175.510 -0.306 0.000 1.060 38 N CA 0.663 53.605 53.050 -0.181 0.000 0.901 38 N CB 0.330 38.739 38.487 -0.130 0.000 0.979 38 N HN 0.326 nan 8.380 nan 0.000 0.451 39 N N -1.185 117.245 118.700 -0.449 0.000 2.166 39 N HA 0.092 4.833 4.740 0.001 0.000 0.222 39 N C -0.459 174.446 175.510 -1.008 0.000 1.282 39 N CA 0.171 52.756 53.050 -0.776 0.000 0.890 39 N CB 0.733 38.561 38.487 -1.098 0.000 1.114 39 N HN 0.165 nan 8.380 nan 0.000 0.494 40 Y N 0.469 120.623 120.300 -0.245 0.000 2.721 40 Y HA 0.634 5.184 4.550 0.001 0.000 0.251 40 Y C 0.259 176.203 175.900 0.074 0.000 1.136 40 Y CA -0.601 57.456 58.100 -0.071 0.000 1.142 40 Y CB 0.832 39.179 38.460 -0.190 0.000 1.212 40 Y HN -0.074 nan 8.280 nan 0.000 0.565 41 A N -0.350 122.511 122.820 0.070 0.000 2.530 41 A HA 0.844 5.165 4.320 0.001 0.000 0.288 41 A C -2.999 174.572 177.584 -0.022 0.000 1.172 41 A CA -2.170 49.899 52.037 0.054 0.000 0.733 41 A CB 1.136 20.172 19.000 0.060 0.000 1.320 41 A HN -0.118 nan 8.150 nan 0.000 0.419 42 P HA 0.160 nan 4.420 nan 0.000 0.268 42 P C -1.753 175.517 177.300 -0.049 0.000 1.208 42 P CA -0.592 62.481 63.100 -0.045 0.000 0.777 42 P CB 0.404 32.082 31.700 -0.037 0.000 0.875 43 P HA 0.091 nan 4.420 nan 0.000 0.226 43 P C 0.999 178.246 177.300 -0.089 0.000 1.161 43 P CA 1.012 64.084 63.100 -0.048 0.000 0.804 43 P CB 0.413 32.103 31.700 -0.017 0.000 0.829 44 R N -0.115 120.303 120.500 -0.137 0.000 2.237 44 R HA 0.039 4.380 4.340 0.001 0.000 0.219 44 R C 2.145 178.359 176.300 -0.144 0.000 1.080 44 R CA 1.334 57.325 56.100 -0.182 0.000 0.995 44 R CB -0.637 29.498 30.300 -0.275 0.000 0.875 44 R HN 0.236 nan 8.270 nan 0.000 0.462 45 G N 0.254 108.999 108.800 -0.092 0.000 3.159 45 G HA2 -0.102 3.858 3.960 0.001 0.000 0.232 45 G HA3 -0.102 3.858 3.960 0.001 0.000 0.232 45 G C -0.388 174.432 174.900 -0.133 0.000 1.116 45 G CA -0.347 44.742 45.100 -0.018 0.000 0.767 45 G HN 0.132 nan 8.290 nan 0.000 0.547 46 D N 1.027 121.351 120.400 -0.126 0.000 2.344 46 D HA 0.158 4.799 4.640 0.001 0.000 0.253 46 D C 1.368 177.545 176.300 -0.206 0.000 1.255 46 D CA -0.241 53.673 54.000 -0.143 0.000 0.894 46 D CB 0.380 41.135 40.800 -0.076 0.000 1.067 46 D HN 0.042 nan 8.370 nan 0.000 0.492 47 L N 3.323 124.341 121.223 -0.343 0.000 2.627 47 L HA 0.080 4.421 4.340 0.001 0.000 0.232 47 L C 1.712 178.373 176.870 -0.348 0.000 1.150 47 L CA -0.374 54.150 54.840 -0.527 0.000 0.917 47 L CB -0.217 41.196 42.059 -1.077 0.000 1.104 47 L HN 0.553 nan 8.230 nan 0.000 0.445 48 C N -0.295 118.922 119.300 -0.139 0.000 2.476 48 C HA -0.062 4.398 4.460 0.001 0.000 0.278 48 C C 1.628 176.630 174.990 0.020 0.000 1.274 48 C CA 0.130 59.144 59.018 -0.007 0.000 1.713 48 C CB -0.758 26.979 27.740 -0.005 0.000 2.039 48 C HN 0.522 nan 8.230 nan 0.000 0.484 49 N N 1.228 119.929 118.700 0.003 0.000 2.431 49 N HA 0.065 4.806 4.740 0.001 0.000 0.265 49 N C -1.725 173.811 175.510 0.043 0.000 1.184 49 N CA -1.135 51.935 53.050 0.034 0.000 0.943 49 N CB 1.155 39.676 38.487 0.057 0.000 1.080 49 N HN 0.223 nan 8.380 nan 0.000 0.477 50 P HA -0.019 nan 4.420 nan 0.000 0.222 50 P C 0.196 177.554 177.300 0.096 0.000 1.147 50 P CA 0.901 64.048 63.100 0.078 0.000 0.790 50 P CB 0.345 32.092 31.700 0.078 0.000 0.780 51 N N -0.478 118.289 118.700 0.112 0.000 2.370 51 N HA 0.070 4.811 4.740 0.001 0.000 0.198 51 N C 1.060 176.688 175.510 0.196 0.000 1.156 51 N CA 0.313 53.463 53.050 0.167 0.000 0.839 51 N CB -0.216 38.363 38.487 0.153 0.000 0.989 51 N HN 0.130 nan 8.380 nan 0.000 0.468 52 G N -0.648 108.215 108.800 0.105 0.000 2.547 52 G HA2 0.244 4.205 3.960 0.001 0.000 0.291 52 G HA3 0.244 4.205 3.960 0.001 0.000 0.291 52 G C 0.975 175.810 174.900 -0.109 0.000 1.211 52 G CA -0.504 44.620 45.100 0.041 0.000 0.950 52 G HN 0.066 nan 8.290 nan 0.000 0.504 53 V N 0.877 120.671 119.914 -0.200 0.000 2.591 53 V HA 0.080 4.201 4.120 0.001 0.000 0.249 53 V C 2.470 178.448 176.094 -0.192 0.000 1.053 53 V CA 2.634 64.666 62.300 -0.447 0.000 1.068 53 V CB -0.615 31.054 31.823 -0.258 0.000 0.689 53 V HN 0.800 nan 8.190 nan 0.000 0.462 54 G N 0.274 109.001 108.800 -0.122 0.000 2.433 54 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 54 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 54 G C -0.169 174.709 174.900 -0.035 0.000 1.186 54 G CA 1.086 46.165 45.100 -0.035 0.000 0.779 54 G HN 0.525 nan 8.290 nan 0.000 0.543 55 P HA -0.177 nan 4.420 nan 0.000 0.214 55 P C 1.371 178.667 177.300 -0.006 0.000 1.163 55 P CA 1.240 64.325 63.100 -0.025 0.000 0.889 55 P CB -0.165 31.534 31.700 -0.001 0.000 0.790 56 W N 1.249 122.421 121.300 -0.214 0.000 2.318 56 W HA -0.213 4.447 4.660 0.001 0.000 0.313 56 W C 2.111 178.513 176.519 -0.194 0.000 1.221 56 W CA 1.933 59.135 57.345 -0.239 0.000 1.266 56 W CB -0.489 28.674 29.460 -0.496 0.000 1.150 56 W HN -0.162 nan 8.180 nan 0.000 0.496 57 K N -0.144 120.277 120.400 0.034 0.000 1.985 57 K HA -0.206 4.114 4.320 0.001 0.000 0.210 57 K C 2.027 178.526 176.600 -0.169 0.000 1.047 57 K CA 2.051 58.309 56.287 -0.049 0.000 0.932 57 K CB -0.984 31.642 32.500 0.211 0.000 0.716 57 K HN 0.231 nan 8.250 nan 0.000 0.439 58 L N 0.715 121.931 121.223 -0.012 0.000 2.043 58 L HA -0.240 4.101 4.340 0.001 0.000 0.212 58 L C 2.769 179.569 176.870 -0.116 0.000 1.075 58 L CA 1.332 56.182 54.840 0.017 0.000 0.752 58 L CB -0.421 41.705 42.059 0.111 0.000 0.891 58 L HN 0.221 nan 8.230 nan 0.000 0.432 59 R N -0.581 119.797 120.500 -0.203 0.000 2.070 59 R HA -0.175 4.166 4.340 0.001 0.000 0.233 59 R C 2.525 178.580 176.300 -0.408 0.000 1.137 59 R CA 2.038 57.990 56.100 -0.247 0.000 0.945 59 R CB -0.469 29.685 30.300 -0.243 0.000 0.845 59 R HN 0.390 nan 8.270 nan 0.000 0.430 60 C N 0.671 119.535 119.300 -0.726 0.000 2.376 60 C HA -0.157 4.304 4.460 0.001 0.000 0.275 60 C C 2.641 177.123 174.990 -0.847 0.000 1.200 60 C CA 0.820 59.200 59.018 -1.063 0.000 1.756 60 C CB -1.053 25.547 27.740 -1.900 0.000 2.050 60 C HN 0.523 nan 8.230 nan 0.000 0.460 61 L N 0.721 121.598 121.223 -0.577 0.000 2.012 61 L HA -0.198 4.143 4.340 0.001 0.000 0.210 61 L C 2.850 179.706 176.870 -0.024 0.000 1.073 61 L CA 1.776 56.497 54.840 -0.199 0.000 0.748 61 L CB -0.704 41.372 42.059 0.029 0.000 0.891 61 L HN 0.394 nan 8.230 nan 0.000 0.431 62 A N -0.694 122.097 122.820 -0.049 0.000 1.855 62 A HA -0.245 4.075 4.320 0.001 0.000 0.215 62 A C 2.184 179.744 177.584 -0.041 0.000 1.191 62 A CA 1.522 53.569 52.037 0.016 0.000 0.613 62 A CB -0.559 18.434 19.000 -0.011 0.000 0.829 62 A HN 0.465 nan 8.150 nan 0.000 0.442 63 Q N -0.843 118.875 119.800 -0.136 0.000 2.077 63 Q HA -0.177 4.163 4.340 0.001 0.000 0.206 63 Q C 2.250 178.139 176.000 -0.185 0.000 0.989 63 Q CA 2.141 57.861 55.803 -0.139 0.000 0.853 63 Q CB -0.574 28.062 28.738 -0.170 0.000 0.907 63 Q HN 0.677 nan 8.270 nan 0.000 0.418 64 T N 0.635 115.008 114.554 -0.301 0.000 2.674 64 T HA -0.140 4.211 4.350 0.001 0.000 0.265 64 T C 1.504 175.821 174.700 -0.638 0.000 1.039 64 T CA 1.365 63.133 62.100 -0.553 0.000 1.150 64 T CB -0.428 68.060 68.868 -0.633 0.000 0.864 64 T HN 0.201 nan 8.240 nan 0.000 0.427 65 F N 1.532 121.232 119.950 -0.418 0.000 2.171 65 F HA 0.008 4.536 4.527 0.001 0.000 0.300 65 F C 2.646 178.260 175.800 -0.311 0.000 1.090 65 F CA 0.656 58.368 58.000 -0.480 0.000 1.293 65 F CB -0.514 38.156 39.000 -0.550 0.000 1.013 65 F HN 0.119 nan 8.300 nan 0.000 0.486 66 A N -0.062 122.765 122.820 0.011 0.000 2.131 66 A HA -0.219 4.101 4.320 0.001 0.000 0.220 66 A C 2.205 179.796 177.584 0.011 0.000 1.158 66 A CA 1.984 54.048 52.037 0.045 0.000 0.665 66 A CB -1.353 17.659 19.000 0.020 0.000 0.795 66 A HN 0.452 nan 8.150 nan 0.000 0.460 67 T N -4.050 110.465 114.554 -0.066 0.000 3.023 67 T HA 0.280 4.631 4.350 0.001 0.000 0.266 67 T C 1.607 176.309 174.700 0.003 0.000 1.093 67 T CA 1.245 63.324 62.100 -0.035 0.000 1.129 67 T CB -0.534 68.288 68.868 -0.078 0.000 0.899 67 T HN 1.697 nan 8.240 nan 0.000 0.491 68 G N 1.507 110.301 108.800 -0.011 0.000 2.168 68 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 68 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 68 G C 0.570 175.491 174.900 0.035 0.000 0.997 68 G CA 0.546 45.678 45.100 0.052 0.000 0.708 68 G HN 0.642 nan 8.290 nan 0.000 0.520 69 E N -1.008 119.194 120.200 0.003 0.000 2.442 69 E HA 0.180 4.531 4.350 0.001 0.000 0.195 69 E C 0.492 177.062 176.600 -0.050 0.000 1.030 69 E CA 0.334 56.784 56.400 0.083 0.000 0.869 69 E CB 0.739 30.598 29.700 0.264 0.000 0.857 69 E HN 0.366 nan 8.360 nan 0.000 0.505 70 V N 2.477 122.269 119.914 -0.205 0.000 2.277 70 V HA 0.185 4.306 4.120 0.001 0.000 0.269 70 V C -0.309 175.828 176.094 0.071 0.000 1.036 70 V CA -0.366 61.786 62.300 -0.246 0.000 0.821 70 V CB 0.670 32.201 31.823 -0.487 0.000 1.052 70 V HN 0.127 nan 8.190 nan 0.000 0.462 71 S N 2.596 118.390 115.700 0.157 0.000 2.570 71 S HA 1.008 5.479 4.470 0.001 0.000 0.270 71 S C -0.280 174.319 174.600 -0.001 0.000 1.149 71 S CA -0.155 57.953 58.200 -0.152 0.000 0.837 71 S CB 2.469 65.622 63.200 -0.078 0.000 1.124 71 S HN 1.193 nan 8.310 nan 0.000 0.465 72 G N 0.564 109.174 108.800 -0.317 0.000 2.356 72 G HA2 0.425 4.386 3.960 0.001 0.000 0.281 72 G HA3 0.425 4.386 3.960 0.001 0.000 0.281 72 G C -0.396 174.581 174.900 0.129 0.000 1.246 72 G CA -0.253 44.930 45.100 0.137 0.000 0.889 72 G HN 0.755 nan 8.290 nan 0.000 0.486 73 R N -0.933 119.740 120.500 0.288 0.000 2.140 73 R HA 0.296 4.636 4.340 0.001 0.000 0.200 73 R C 1.164 177.641 176.300 0.295 0.000 1.069 73 R CA 1.434 57.668 56.100 0.223 0.000 1.088 73 R CB 0.155 30.530 30.300 0.125 0.000 1.012 73 R HN 0.729 nan 8.270 nan 0.000 0.500 74 T N -0.850 113.857 114.554 0.255 0.000 2.925 74 T HA 0.589 4.939 4.350 0.001 0.000 0.285 74 T C -0.410 174.294 174.700 0.006 0.000 1.021 74 T CA -0.761 61.422 62.100 0.139 0.000 1.042 74 T CB 1.939 70.847 68.868 0.067 0.000 1.037 74 T HN 0.159 nan 8.240 nan 0.000 0.481 75 L N 1.551 122.706 121.223 -0.114 0.000 2.506 75 L HA 0.783 5.123 4.340 0.001 0.000 0.257 75 L C -2.065 174.712 176.870 -0.154 0.000 0.964 75 L CA -1.117 53.541 54.840 -0.302 0.000 0.836 75 L CB 1.781 43.450 42.059 -0.650 0.000 1.384 75 L HN 0.829 nan 8.230 nan 0.000 0.410 76 I N 2.399 122.884 120.570 -0.141 0.000 2.582 76 I HA 0.381 4.552 4.170 0.001 0.000 0.292 76 I C -1.474 174.584 176.117 -0.097 0.000 1.066 76 I CA -0.534 60.711 61.300 -0.092 0.000 1.053 76 I CB 2.061 40.023 38.000 -0.063 0.000 1.241 76 I HN 0.546 nan 8.210 nan 0.000 0.421 77 D N 6.596 126.941 120.400 -0.091 0.000 2.280 77 D HA 0.365 5.006 4.640 0.001 0.000 0.236 77 D C -0.692 175.555 176.300 -0.088 0.000 1.082 77 D CA -0.344 53.595 54.000 -0.101 0.000 0.834 77 D CB 1.044 41.770 40.800 -0.123 0.000 1.100 77 D HN 0.124 nan 8.370 nan 0.000 0.486 78 I N 3.316 123.833 120.570 -0.087 0.000 2.325 78 I HA 0.330 4.500 4.170 0.001 0.000 0.291 78 I C 1.427 177.492 176.117 -0.086 0.000 1.019 78 I CA -0.458 60.792 61.300 -0.082 0.000 1.302 78 I CB 0.248 38.198 38.000 -0.083 0.000 1.401 78 I HN 0.767 nan 8.210 nan 0.000 0.485 79 G N 4.649 113.398 108.800 -0.085 0.000 2.324 79 G HA2 -0.255 3.706 3.960 0.001 0.000 0.292 79 G HA3 -0.255 3.706 3.960 0.001 0.000 0.292 79 G C 0.886 175.739 174.900 -0.078 0.000 1.079 79 G CA 0.445 45.489 45.100 -0.092 0.000 1.026 79 G HN 0.622 nan 8.290 nan 0.000 0.506 80 S N -0.275 115.374 115.700 -0.085 0.000 2.399 80 S HA 0.243 4.714 4.470 0.001 0.000 0.231 80 S C 2.477 177.038 174.600 -0.065 0.000 1.022 80 S CA 1.415 59.554 58.200 -0.102 0.000 0.983 80 S CB -0.416 62.716 63.200 -0.113 0.000 0.803 80 S HN 2.425 nan 8.310 nan 0.000 0.480 81 G N 1.876 110.643 108.800 -0.054 0.000 2.574 81 G HA2 -0.262 3.698 3.960 0.001 0.000 0.282 81 G HA3 -0.262 3.698 3.960 0.001 0.000 0.282 81 G C -2.489 172.432 174.900 0.035 0.000 1.257 81 G CA 0.115 45.207 45.100 -0.014 0.000 0.956 81 G HN 0.369 nan 8.290 nan 0.000 0.560 82 P HA 0.232 nan 4.420 nan 0.000 0.256 82 P C 0.465 177.799 177.300 0.056 0.000 1.384 82 P CA 1.305 64.477 63.100 0.120 0.000 0.879 82 P CB 0.052 31.861 31.700 0.181 0.000 1.403 83 T N -3.305 111.189 114.554 -0.100 0.000 2.912 83 T HA 0.456 4.807 4.350 0.001 0.000 0.288 83 T C 0.719 174.967 174.700 -0.753 0.000 1.030 83 T CA -0.622 61.224 62.100 -0.423 0.000 1.020 83 T CB 1.989 70.650 68.868 -0.344 0.000 1.056 83 T HN -0.157 nan 8.240 nan 0.000 0.480 84 V N -0.388 118.696 119.914 -1.383 0.000 3.548 84 V HA 0.203 4.323 4.120 0.001 0.000 0.279 84 V C 1.875 177.417 176.094 -0.920 0.000 1.446 84 V CA 0.370 62.002 62.300 -1.113 0.000 1.023 84 V CB -1.720 29.282 31.823 -1.369 0.000 0.820 84 V HN 0.942 nan 8.190 nan 0.000 0.438 85 Y N 3.016 122.721 120.300 -0.992 0.000 2.256 85 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 85 Y C 2.433 178.194 175.900 -0.231 0.000 1.155 85 Y CA 1.801 59.600 58.100 -0.502 0.000 1.203 85 Y CB -0.873 37.327 38.460 -0.433 0.000 0.980 85 Y HN 0.425 nan 8.280 nan 0.000 0.530 86 Q N 1.111 120.194 119.800 -1.195 0.000 2.364 86 Q HA -0.090 4.250 4.340 0.001 0.000 0.207 86 Q C 1.504 177.328 176.000 -0.294 0.000 0.970 86 Q CA 1.488 56.859 55.803 -0.720 0.000 0.888 86 Q CB -0.509 27.762 28.738 -0.779 0.000 0.951 86 Q HN 0.699 nan 8.270 nan 0.000 0.469 87 L N 0.096 121.135 121.223 -0.308 0.000 2.640 87 L HA 0.155 4.496 4.340 0.001 0.000 0.230 87 L C 2.039 178.832 176.870 -0.128 0.000 1.123 87 L CA -0.174 54.559 54.840 -0.179 0.000 0.900 87 L CB 0.009 41.957 42.059 -0.186 0.000 1.146 87 L HN 0.082 nan 8.230 nan 0.000 0.484 88 L N -0.597 120.571 121.223 -0.092 0.000 1.948 88 L HA -0.201 4.139 4.340 0.001 0.000 0.212 88 L C 2.635 179.472 176.870 -0.054 0.000 1.074 88 L CA 1.561 56.389 54.840 -0.021 0.000 0.753 88 L CB -0.654 41.443 42.059 0.062 0.000 0.888 88 L HN 0.193 nan 8.230 nan 0.000 0.432 89 S N -0.017 115.646 115.700 -0.062 0.000 2.383 89 S HA -0.199 4.272 4.470 0.001 0.000 0.229 89 S C 2.127 176.430 174.600 -0.496 0.000 1.030 89 S CA 1.161 59.278 58.200 -0.138 0.000 1.002 89 S CB -0.434 62.759 63.200 -0.013 0.000 0.829 89 S HN 0.496 nan 8.310 nan 0.000 0.467 90 A N 1.478 123.874 122.820 -0.706 0.000 1.865 90 A HA -0.206 4.115 4.320 0.001 0.000 0.217 90 A C 2.532 179.894 177.584 -0.369 0.000 1.191 90 A CA 1.745 53.086 52.037 -1.161 0.000 0.623 90 A CB -1.637 17.084 19.000 -0.466 0.000 0.826 90 A HN 0.851 nan 8.150 nan 0.000 0.444 91 C N 0.212 119.425 119.300 -0.146 0.000 2.399 91 C HA -0.015 4.445 4.460 0.001 0.000 0.296 91 C C 2.680 177.674 174.990 0.006 0.000 1.415 91 C CA 1.010 60.023 59.018 -0.008 0.000 1.798 91 C CB -2.154 25.588 27.740 0.003 0.000 1.802 91 C HN 0.732 nan 8.230 nan 0.000 0.549 92 S N -0.594 115.094 115.700 -0.020 0.000 2.593 92 S HA 0.048 4.519 4.470 0.001 0.000 0.217 92 S C 0.977 175.425 174.600 -0.253 0.000 0.966 92 S CA 0.617 58.751 58.200 -0.110 0.000 0.914 92 S CB -0.752 62.348 63.200 -0.166 0.000 0.776 92 S HN 0.825 nan 8.310 nan 0.000 0.523 93 H N -0.526 118.416 119.070 -0.213 0.000 2.893 93 H HA 0.479 5.035 4.556 0.001 0.000 0.270 93 H C -1.058 173.844 175.328 -0.709 0.000 1.095 93 H CA -0.440 55.367 56.048 -0.402 0.000 1.186 93 H CB 0.222 29.718 29.762 -0.443 0.000 1.562 93 H HN 0.392 nan 8.280 nan 0.000 0.536 94 F N 0.804 120.795 119.950 0.068 0.000 2.617 94 F HA 0.195 4.723 4.527 0.001 0.000 0.325 94 F C 0.961 176.772 175.800 0.019 0.000 1.179 94 F CA -0.919 57.112 58.000 0.052 0.000 0.965 94 F CB 1.783 40.819 39.000 0.060 0.000 1.232 94 F HN 0.100 nan 8.300 nan 0.000 0.461 95 E N 0.278 120.567 120.200 0.148 0.000 2.208 95 E HA -0.107 4.243 4.350 0.001 0.000 0.193 95 E C -0.138 176.516 176.600 0.090 0.000 0.988 95 E CA 0.741 57.192 56.400 0.086 0.000 0.828 95 E CB 0.470 30.198 29.700 0.047 0.000 0.763 95 E HN 0.423 nan 8.360 nan 0.000 0.478 96 D N 1.043 121.513 120.400 0.117 0.000 2.441 96 D HA 0.277 4.918 4.640 0.001 0.000 0.231 96 D C -1.016 175.324 176.300 0.067 0.000 1.073 96 D CA -0.462 53.585 54.000 0.078 0.000 0.850 96 D CB 0.774 41.614 40.800 0.066 0.000 1.062 96 D HN 0.080 nan 8.370 nan 0.000 0.524 97 I N 2.771 123.367 120.570 0.044 0.000 2.378 97 I HA 0.174 4.345 4.170 0.001 0.000 0.291 97 I C 0.031 176.146 176.117 -0.003 0.000 0.992 97 I CA -0.480 60.828 61.300 0.013 0.000 1.154 97 I CB 2.066 40.075 38.000 0.016 0.000 1.315 97 I HN 0.137 nan 8.210 nan 0.000 0.448 98 T N 7.159 121.699 114.554 -0.023 0.000 2.771 98 T HA 0.544 4.894 4.350 0.001 0.000 0.281 98 T C -0.099 174.577 174.700 -0.039 0.000 0.982 98 T CA -0.540 61.546 62.100 -0.023 0.000 0.978 98 T CB 1.171 70.026 68.868 -0.022 0.000 0.930 98 T HN 0.386 nan 8.240 nan 0.000 0.447 99 M N 2.911 122.492 119.600 -0.032 0.000 2.478 99 M HA 0.562 5.042 4.480 0.001 0.000 0.327 99 M C 0.229 176.505 176.300 -0.040 0.000 1.187 99 M CA -0.701 54.571 55.300 -0.046 0.000 1.022 99 M CB 1.982 34.556 32.600 -0.044 0.000 1.629 99 M HN 0.765 nan 8.290 nan 0.000 0.461 100 T N -1.313 113.210 114.554 -0.051 0.000 2.916 100 T HA 0.721 5.072 4.350 0.001 0.000 0.305 100 T C -1.529 173.142 174.700 -0.048 0.000 1.119 100 T CA -0.829 61.244 62.100 -0.044 0.000 1.008 100 T CB 2.362 71.205 68.868 -0.042 0.000 1.129 100 T HN 0.709 nan 8.240 nan 0.000 0.480 101 D N 0.128 120.504 120.400 -0.040 0.000 2.609 101 D HA 0.457 5.098 4.640 0.001 0.000 0.239 101 D C -0.121 176.169 176.300 -0.017 0.000 1.229 101 D CA -0.738 53.237 54.000 -0.041 0.000 0.808 101 D CB 1.626 42.392 40.800 -0.058 0.000 1.448 101 D HN 0.406 nan 8.370 nan 0.000 0.433 102 F N 1.462 121.300 119.950 -0.186 0.000 2.259 102 F HA 0.336 4.864 4.527 0.001 0.000 0.298 102 F C 0.016 175.737 175.800 -0.132 0.000 1.088 102 F CA 0.734 58.630 58.000 -0.173 0.000 1.358 102 F CB 0.195 39.044 39.000 -0.252 0.000 1.040 102 F HN 0.233 nan 8.300 nan 0.000 0.505 103 L N 0.523 121.666 121.223 -0.132 0.000 2.357 103 L HA 0.194 4.534 4.340 0.001 0.000 0.273 103 L C 1.483 178.289 176.870 -0.108 0.000 1.080 103 L CA -0.380 54.370 54.840 -0.149 0.000 0.803 103 L CB 1.386 43.423 42.059 -0.037 0.000 1.174 103 L HN -0.073 nan 8.230 nan 0.000 0.443 104 E N 1.629 121.773 120.200 -0.094 0.000 2.072 104 E HA -0.162 4.189 4.350 0.001 0.000 0.191 104 E C 1.601 178.206 176.600 0.008 0.000 0.985 104 E CA 1.736 58.108 56.400 -0.047 0.000 0.801 104 E CB -0.057 29.617 29.700 -0.043 0.000 0.750 104 E HN 0.511 nan 8.360 nan 0.000 0.452 105 V N -0.537 119.401 119.914 0.041 0.000 2.469 105 V HA -0.252 3.869 4.120 0.001 0.000 0.251 105 V C 1.748 177.905 176.094 0.106 0.000 1.064 105 V CA 2.267 64.618 62.300 0.085 0.000 1.066 105 V CB -1.019 30.879 31.823 0.125 0.000 0.667 105 V HN 0.209 nan 8.190 nan 0.000 0.461 106 N N 0.439 119.197 118.700 0.097 0.000 2.135 106 N HA -0.040 4.701 4.740 0.001 0.000 0.186 106 N C 2.070 177.622 175.510 0.071 0.000 1.027 106 N CA 1.105 54.217 53.050 0.103 0.000 0.849 106 N CB -0.214 38.313 38.487 0.067 0.000 1.002 106 N HN 0.435 nan 8.380 nan 0.000 0.425 107 R N 1.046 121.568 120.500 0.036 0.000 2.159 107 R HA -0.143 4.198 4.340 0.001 0.000 0.237 107 R C 1.983 178.316 176.300 0.056 0.000 1.131 107 R CA 1.151 57.270 56.100 0.031 0.000 0.982 107 R CB -0.158 30.144 30.300 0.003 0.000 0.868 107 R HN 0.435 nan 8.270 nan 0.000 0.453 108 Q N -0.079 119.759 119.800 0.064 0.000 2.083 108 Q HA -0.175 4.166 4.340 0.001 0.000 0.198 108 Q C 1.904 177.970 176.000 0.111 0.000 0.969 108 Q CA 1.203 57.052 55.803 0.078 0.000 0.838 108 Q CB 0.087 28.867 28.738 0.070 0.000 0.900 108 Q HN 0.177 nan 8.270 nan 0.000 0.436 109 E N 0.900 121.176 120.200 0.127 0.000 2.047 109 E HA -0.145 4.205 4.350 0.001 0.000 0.191 109 E C 1.786 178.510 176.600 0.205 0.000 0.987 109 E CA 0.960 57.460 56.400 0.167 0.000 0.799 109 E CB -0.215 29.584 29.700 0.166 0.000 0.752 109 E HN 0.255 nan 8.360 nan 0.000 0.449 110 L N -0.266 121.057 121.223 0.166 0.000 2.013 110 L HA -0.181 4.160 4.340 0.001 0.000 0.212 110 L C 2.485 179.492 176.870 0.228 0.000 1.073 110 L CA 1.445 56.394 54.840 0.183 0.000 0.753 110 L CB -0.986 41.132 42.059 0.098 0.000 0.890 110 L HN 0.353 nan 8.230 nan 0.000 0.432 111 G N -0.404 108.492 108.800 0.160 0.000 2.476 111 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 111 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 111 G C 1.706 176.703 174.900 0.161 0.000 1.164 111 G CA 0.738 45.921 45.100 0.138 0.000 0.768 111 G HN 0.277 nan 8.290 nan 0.000 0.560 112 R N -1.230 119.379 120.500 0.182 0.000 2.117 112 R HA -0.164 4.177 4.340 0.001 0.000 0.243 112 R C 2.280 178.730 176.300 0.251 0.000 1.143 112 R CA 1.632 57.845 56.100 0.188 0.000 0.968 112 R CB -0.356 30.064 30.300 0.199 0.000 0.863 112 R HN 0.618 nan 8.270 nan 0.000 0.444 113 W N 0.466 121.856 121.300 0.151 0.000 2.640 113 W HA 0.064 4.725 4.660 0.001 0.000 0.268 113 W C 1.434 178.031 176.519 0.129 0.000 1.263 113 W CA 0.374 57.828 57.345 0.181 0.000 1.344 113 W CB 0.088 29.724 29.460 0.293 0.000 1.093 113 W HN -0.060 nan 8.180 nan 0.000 0.603 114 L N 0.481 121.877 121.223 0.288 0.000 2.141 114 L HA -0.169 4.172 4.340 0.001 0.000 0.209 114 L C 1.881 178.708 176.870 -0.071 0.000 1.094 114 L CA 1.024 55.918 54.840 0.090 0.000 0.763 114 L CB -0.508 41.647 42.059 0.160 0.000 0.908 114 L HN -0.006 nan 8.230 nan 0.000 0.437 115 Q N -0.189 119.595 119.800 -0.026 0.000 2.220 115 Q HA 0.045 4.386 4.340 0.001 0.000 0.205 115 Q C 0.086 176.044 176.000 -0.072 0.000 0.865 115 Q CA 0.023 55.801 55.803 -0.042 0.000 0.960 115 Q CB 0.588 29.328 28.738 0.003 0.000 1.097 115 Q HN 0.440 nan 8.270 nan 0.000 0.493 116 E N 0.135 120.255 120.200 -0.134 0.000 3.065 116 E HA -0.229 4.122 4.350 0.001 0.000 0.277 116 E C -0.509 176.071 176.600 -0.034 0.000 1.008 116 E CA 0.600 56.921 56.400 -0.132 0.000 0.864 116 E CB -1.278 28.338 29.700 -0.140 0.000 1.439 116 E HN 0.534 nan 8.360 nan 0.000 0.445 117 E N 0.782 120.987 120.200 0.007 0.000 2.470 117 E HA 0.085 4.436 4.350 0.001 0.000 0.258 117 E C -2.192 174.439 176.600 0.052 0.000 1.295 117 E CA -1.135 55.285 56.400 0.034 0.000 1.032 117 E CB 0.150 29.882 29.700 0.052 0.000 0.980 117 E HN -0.031 nan 8.360 nan 0.000 0.500 118 P HA 0.103 nan 4.420 nan 0.000 0.276 118 P C 0.033 177.381 177.300 0.080 0.000 1.230 118 P CA 0.452 63.586 63.100 0.057 0.000 0.776 118 P CB 0.721 32.448 31.700 0.046 0.000 0.888 119 G N 1.598 110.449 108.800 0.086 0.000 2.136 119 G HA2 -0.113 3.847 3.960 0.001 0.000 0.242 119 G HA3 -0.113 3.847 3.960 0.001 0.000 0.242 119 G C 0.480 175.474 174.900 0.155 0.000 0.989 119 G CA -0.077 45.085 45.100 0.103 0.000 0.682 119 G HN 0.830 nan 8.290 nan 0.000 0.522 120 A N -0.572 122.359 122.820 0.186 0.000 2.429 120 A HA 0.590 4.910 4.320 0.001 0.000 0.242 120 A C 0.252 178.024 177.584 0.313 0.000 1.088 120 A CA 0.273 52.492 52.037 0.303 0.000 0.784 120 A CB 0.314 19.530 19.000 0.360 0.000 1.038 120 A HN 1.368 nan 8.150 nan 0.000 0.501 121 F N 0.846 120.925 119.950 0.215 0.000 2.389 121 F HA 0.375 4.903 4.527 0.001 0.000 0.337 121 F C 0.528 176.306 175.800 -0.035 0.000 1.112 121 F CA -0.702 57.288 58.000 -0.016 0.000 1.192 121 F CB 0.740 39.640 39.000 -0.166 0.000 1.185 121 F HN 0.585 nan 8.300 nan 0.000 0.552 122 N N 4.826 122.909 118.700 -1.028 0.000 2.469 122 N HA 0.066 4.806 4.740 0.001 0.000 0.239 122 N C -0.542 174.539 175.510 -0.715 0.000 1.053 122 N CA -0.273 52.424 53.050 -0.589 0.000 0.937 122 N CB -0.008 38.202 38.487 -0.462 0.000 1.163 122 N HN 0.679 nan 8.380 nan 0.000 0.509 123 W N 1.823 123.104 121.300 -0.032 0.000 3.290 123 W HA 0.081 4.742 4.660 0.001 0.000 0.287 123 W C 2.157 178.727 176.519 0.085 0.000 1.288 123 W CA -0.095 57.264 57.345 0.023 0.000 1.725 123 W CB 0.095 29.463 29.460 -0.155 0.000 1.103 123 W HN 0.629 nan 8.180 nan 0.000 0.670 124 S N 1.464 117.218 115.700 0.090 0.000 2.374 124 S HA -0.349 4.121 4.470 0.001 0.000 0.227 124 S C 2.017 176.448 174.600 -0.281 0.000 1.037 124 S CA 1.732 59.771 58.200 -0.269 0.000 1.024 124 S CB -0.820 61.919 63.200 -0.768 0.000 0.861 124 S HN 0.387 nan 8.310 nan 0.000 0.456 125 M N -0.145 119.346 119.600 -0.181 0.000 2.279 125 M HA -0.075 4.405 4.480 0.001 0.000 0.264 125 M C 1.690 177.942 176.300 -0.080 0.000 1.062 125 M CA 1.587 56.785 55.300 -0.170 0.000 1.099 125 M CB -1.431 31.037 32.600 -0.220 0.000 1.394 125 M HN 0.339 nan 8.290 nan 0.000 0.426 126 Y N 2.013 122.362 120.300 0.083 0.000 2.153 126 Y HA -0.073 4.478 4.550 0.001 0.000 0.289 126 Y C 2.972 178.983 175.900 0.185 0.000 1.127 126 Y CA 2.083 60.291 58.100 0.180 0.000 1.131 126 Y CB -0.841 37.828 38.460 0.347 0.000 0.995 126 Y HN 0.367 nan 8.280 nan 0.000 0.505 127 S N 0.149 116.051 115.700 0.336 0.000 2.365 127 S HA -0.340 4.131 4.470 0.001 0.000 0.225 127 S C 1.877 176.632 174.600 0.258 0.000 1.039 127 S CA 1.802 60.191 58.200 0.315 0.000 1.033 127 S CB -0.674 62.787 63.200 0.435 0.000 0.887 127 S HN 0.493 nan 8.310 nan 0.000 0.447 128 Q N 0.337 120.218 119.800 0.134 0.000 2.062 128 Q HA -0.181 4.160 4.340 0.001 0.000 0.209 128 Q C 2.182 178.233 176.000 0.085 0.000 0.996 128 Q CA 1.807 57.664 55.803 0.090 0.000 0.859 128 Q CB -0.302 28.386 28.738 -0.083 0.000 0.920 128 Q HN 0.679 nan 8.270 nan 0.000 0.415 129 H N -0.944 118.131 119.070 0.009 0.000 2.428 129 H HA 0.007 4.563 4.556 0.001 0.000 0.296 129 H C 2.049 177.403 175.328 0.044 0.000 1.062 129 H CA 0.774 56.823 56.048 0.002 0.000 1.350 129 H CB 0.130 29.860 29.762 -0.055 0.000 1.403 129 H HN 0.343 nan 8.280 nan 0.000 0.533 130 A N 0.596 123.532 122.820 0.194 0.000 1.892 130 A HA -0.206 4.114 4.320 0.001 0.000 0.218 130 A C 2.711 180.356 177.584 0.102 0.000 1.188 130 A CA 1.768 53.894 52.037 0.148 0.000 0.631 130 A CB -1.090 18.011 19.000 0.168 0.000 0.822 130 A HN 0.483 nan 8.150 nan 0.000 0.447 131 C N -1.744 117.623 119.300 0.111 0.000 2.475 131 C HA 0.060 4.521 4.460 0.001 0.000 0.279 131 C C 2.476 177.488 174.990 0.035 0.000 1.322 131 C CA 0.750 59.820 59.018 0.086 0.000 1.734 131 C CB -1.327 26.493 27.740 0.135 0.000 2.005 131 C HN 0.603 nan 8.230 nan 0.000 0.495 132 L N 0.863 122.081 121.223 -0.007 0.000 2.013 132 L HA -0.132 4.209 4.340 0.001 0.000 0.212 132 L C 2.162 179.011 176.870 -0.034 0.000 1.073 132 L CA 1.937 56.737 54.840 -0.068 0.000 0.753 132 L CB -0.666 41.259 42.059 -0.224 0.000 0.890 132 L HN 0.300 nan 8.230 nan 0.000 0.432 133 I N -1.171 119.394 120.570 -0.009 0.000 2.286 133 I HA -0.238 3.932 4.170 0.001 0.000 0.245 133 I C 2.273 178.394 176.117 0.007 0.000 1.104 133 I CA 0.943 62.245 61.300 0.003 0.000 1.397 133 I CB -0.212 37.799 38.000 0.018 0.000 1.072 133 I HN 0.277 nan 8.210 nan 0.000 0.417 134 E N 0.614 120.826 120.200 0.020 0.000 2.204 134 E HA -0.126 4.225 4.350 0.001 0.000 0.195 134 E C 1.445 178.055 176.600 0.015 0.000 0.990 134 E CA 0.731 57.145 56.400 0.023 0.000 0.821 134 E CB -0.174 29.547 29.700 0.035 0.000 0.750 134 E HN 0.592 nan 8.360 nan 0.000 0.477 135 G N 1.508 110.314 108.800 0.010 0.000 2.249 135 G HA2 -0.284 3.677 3.960 0.001 0.000 0.273 135 G HA3 -0.284 3.677 3.960 0.001 0.000 0.273 135 G C 0.600 175.504 174.900 0.006 0.000 1.036 135 G CA 0.486 45.589 45.100 0.005 0.000 0.824 135 G HN 0.047 nan 8.290 nan 0.000 0.504 136 K N 0.023 120.429 120.400 0.009 0.000 2.437 136 K HA 0.360 4.680 4.320 0.001 0.000 0.205 136 K C 1.746 178.347 176.600 0.002 0.000 1.026 136 K CA 0.209 56.498 56.287 0.003 0.000 1.153 136 K CB 0.161 32.661 32.500 -0.001 0.000 0.863 136 K HN 1.322 nan 8.250 nan 0.000 0.502 137 G N 2.194 110.998 108.800 0.007 0.000 2.269 137 G HA2 -0.343 3.617 3.960 0.001 0.000 0.277 137 G HA3 -0.343 3.617 3.960 0.001 0.000 0.277 137 G C 0.098 175.004 174.900 0.010 0.000 1.008 137 G CA 0.892 45.997 45.100 0.008 0.000 0.774 137 G HN 0.497 nan 8.290 nan 0.000 0.511 138 E N -0.216 119.994 120.200 0.017 0.000 2.383 138 E HA 0.394 4.745 4.350 0.001 0.000 0.264 138 E C 1.352 177.972 176.600 0.033 0.000 1.050 138 E CA -0.336 56.074 56.400 0.016 0.000 0.896 138 E CB 0.370 30.084 29.700 0.023 0.000 0.982 138 E HN 0.682 nan 8.360 nan 0.000 0.424 139 C N 5.035 124.335 119.300 0.000 0.000 2.443 139 C HA 0.372 4.832 4.460 0.001 0.000 0.369 139 C C 1.708 176.706 174.990 0.013 0.000 1.241 139 C CA -0.702 58.305 59.018 -0.018 0.000 2.413 139 C CB -0.194 27.471 27.740 -0.125 0.000 2.451 139 C HN 1.070 nan 8.230 nan 0.000 0.595 140 W N 1.211 122.537 121.300 0.044 0.000 2.519 140 W HA 0.016 4.677 4.660 0.001 0.000 0.266 140 W C 1.278 177.849 176.519 0.086 0.000 1.253 140 W CA 0.947 58.337 57.345 0.075 0.000 1.274 140 W CB -0.966 28.552 29.460 0.096 0.000 1.114 140 W HN 0.759 nan 8.180 nan 0.000 0.596 141 Q N 1.191 120.626 119.800 -0.609 0.000 2.230 141 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 141 Q C 1.634 177.532 176.000 -0.170 0.000 0.963 141 Q CA 1.854 57.354 55.803 -0.506 0.000 0.866 141 Q CB -0.422 27.898 28.738 -0.697 0.000 0.931 141 Q HN 0.101 nan 8.270 nan 0.000 0.452 142 D N 0.007 120.327 120.400 -0.133 0.000 2.117 142 D HA -0.127 4.514 4.640 0.001 0.000 0.198 142 D C 1.636 177.943 176.300 0.011 0.000 0.982 142 D CA 0.973 54.937 54.000 -0.061 0.000 0.828 142 D CB 0.046 40.812 40.800 -0.056 0.000 0.967 142 D HN -0.010 nan 8.370 nan 0.000 0.464 143 K N 1.277 121.721 120.400 0.074 0.000 1.985 143 K HA -0.093 4.228 4.320 0.001 0.000 0.210 143 K C 1.807 178.508 176.600 0.169 0.000 1.047 143 K CA 1.319 57.682 56.287 0.127 0.000 0.932 143 K CB -0.239 32.378 32.500 0.195 0.000 0.716 143 K HN 0.088 nan 8.250 nan 0.000 0.439 144 E N -0.034 120.320 120.200 0.256 0.000 2.130 144 E HA -0.252 4.099 4.350 0.001 0.000 0.196 144 E C 2.243 178.918 176.600 0.126 0.000 0.998 144 E CA 1.092 57.680 56.400 0.312 0.000 0.806 144 E CB -0.143 29.804 29.700 0.412 0.000 0.738 144 E HN 0.270 nan 8.360 nan 0.000 0.459 145 R N 0.989 121.515 120.500 0.044 0.000 2.073 145 R HA -0.140 4.200 4.340 0.001 0.000 0.229 145 R C 2.383 178.688 176.300 0.007 0.000 1.120 145 R CA 1.289 57.380 56.100 -0.016 0.000 0.967 145 R CB -0.062 30.212 30.300 -0.044 0.000 0.862 145 R HN 0.169 nan 8.270 nan 0.000 0.436 146 Q N 0.363 120.178 119.800 0.026 0.000 2.096 146 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 146 Q C 2.108 178.137 176.000 0.047 0.000 0.982 146 Q CA 1.502 57.320 55.803 0.024 0.000 0.850 146 Q CB -0.028 28.719 28.738 0.015 0.000 0.901 146 Q HN 0.245 nan 8.270 nan 0.000 0.422 147 L N 0.894 122.172 121.223 0.092 0.000 1.948 147 L HA -0.207 4.134 4.340 0.001 0.000 0.212 147 L C 2.307 179.248 176.870 0.118 0.000 1.074 147 L CA 1.825 56.739 54.840 0.125 0.000 0.753 147 L CB -0.575 41.624 42.059 0.234 0.000 0.888 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 R N -0.453 120.118 120.500 0.117 0.000 2.159 148 R HA -0.289 4.052 4.340 0.001 0.000 0.252 148 R C 2.114 178.426 176.300 0.020 0.000 1.144 148 R CA 1.746 57.868 56.100 0.036 0.000 0.961 148 R CB -1.023 29.214 30.300 -0.106 0.000 0.877 148 R HN 0.613 nan 8.270 nan 0.000 0.444 149 A N 1.073 123.900 122.820 0.011 0.000 1.877 149 A HA -0.146 4.175 4.320 0.001 0.000 0.216 149 A C 2.056 179.652 177.584 0.021 0.000 1.186 149 A CA 1.214 53.255 52.037 0.007 0.000 0.620 149 A CB -0.328 18.671 19.000 -0.001 0.000 0.822 149 A HN 0.252 nan 8.150 nan 0.000 0.443 150 R N -0.674 119.845 120.500 0.032 0.000 2.276 150 R HA 0.088 4.429 4.340 0.001 0.000 0.203 150 R C -0.324 176.001 176.300 0.041 0.000 1.017 150 R CA 0.133 56.255 56.100 0.038 0.000 1.010 150 R CB -0.086 30.241 30.300 0.044 0.000 0.900 150 R HN 0.296 nan 8.270 nan 0.000 0.469 151 V N 3.037 122.978 119.914 0.045 0.000 2.370 151 V HA 0.019 4.140 4.120 0.001 0.000 0.257 151 V C 0.870 176.984 176.094 0.033 0.000 1.064 151 V CA 0.224 62.549 62.300 0.042 0.000 0.975 151 V CB 1.026 32.887 31.823 0.064 0.000 1.067 151 V HN 0.122 nan 8.190 nan 0.000 0.485 152 K N 4.601 125.017 120.400 0.025 0.000 2.137 152 K HA 0.093 4.414 4.320 0.001 0.000 0.202 152 K C 0.778 177.388 176.600 0.017 0.000 1.052 152 K CA 0.831 57.130 56.287 0.020 0.000 0.961 152 K CB 0.149 32.660 32.500 0.018 0.000 0.741 152 K HN 0.759 nan 8.250 nan 0.000 0.452 153 R N -0.690 119.819 120.500 0.014 0.000 2.604 153 R HA 0.449 4.790 4.340 0.001 0.000 0.270 153 R C -1.338 174.966 176.300 0.006 0.000 1.052 153 R CA -0.664 55.442 56.100 0.010 0.000 0.902 153 R CB 1.290 31.593 30.300 0.005 0.000 1.233 153 R HN -0.264 nan 8.270 nan 0.000 0.455 154 V N 4.293 124.212 119.914 0.008 0.000 2.328 154 V HA 0.411 4.532 4.120 0.001 0.000 0.278 154 V C -0.099 175.990 176.094 -0.007 0.000 1.021 154 V CA -0.603 61.698 62.300 0.002 0.000 0.838 154 V CB 1.175 33.007 31.823 0.015 0.000 0.999 154 V HN 0.543 nan 8.190 nan 0.000 0.447 155 L N 7.355 128.568 121.223 -0.017 0.000 2.346 155 L HA 0.603 4.944 4.340 0.001 0.000 0.274 155 L C -2.319 174.533 176.870 -0.031 0.000 1.007 155 L CA -2.020 52.807 54.840 -0.022 0.000 0.818 155 L CB 2.812 44.859 42.059 -0.020 0.000 1.284 155 L HN 0.369 nan 8.230 nan 0.000 0.424 156 P HA 0.264 nan 4.420 nan 0.000 0.271 156 P C -0.971 176.312 177.300 -0.029 0.000 1.218 156 P CA -0.029 63.036 63.100 -0.057 0.000 0.780 156 P CB 2.031 33.682 31.700 -0.083 0.000 0.901 157 I N 0.853 121.425 120.570 0.003 0.000 2.775 157 I HA 0.370 4.541 4.170 0.001 0.000 0.295 157 I C -1.989 174.224 176.117 0.161 0.000 1.287 157 I CA -0.680 60.645 61.300 0.041 0.000 1.029 157 I CB 2.700 40.702 38.000 0.004 0.000 1.282 157 I HN 0.165 nan 8.210 nan 0.000 0.426 158 D N 5.666 126.134 120.400 0.113 0.000 2.542 158 D HA 0.259 4.899 4.640 0.001 0.000 0.252 158 D C 0.498 176.768 176.300 -0.049 0.000 1.222 158 D CA -0.381 53.683 54.000 0.107 0.000 0.895 158 D CB 2.205 43.137 40.800 0.220 0.000 1.207 158 D HN 0.375 nan 8.370 nan 0.000 0.558 159 V N 1.920 121.710 119.914 -0.206 0.000 3.380 159 V HA 0.051 4.172 4.120 0.001 0.000 0.268 159 V C 1.220 177.277 176.094 -0.061 0.000 1.168 159 V CA 1.087 63.280 62.300 -0.178 0.000 1.156 159 V CB -0.995 30.665 31.823 -0.272 0.000 0.785 159 V HN 0.498 nan 8.190 nan 0.000 0.487 160 H N -0.447 118.658 119.070 0.058 0.000 2.482 160 H HA 0.193 4.749 4.556 0.001 0.000 0.286 160 H C 0.863 176.193 175.328 0.003 0.000 1.017 160 H CA 0.298 56.420 56.048 0.124 0.000 1.322 160 H CB 0.207 29.983 29.762 0.024 0.000 1.426 160 H HN 0.417 nan 8.280 nan 0.000 0.546 161 Q N 1.071 120.862 119.800 -0.014 0.000 2.373 161 Q HA 0.031 4.372 4.340 0.001 0.000 0.255 161 Q C -1.797 173.876 176.000 -0.545 0.000 0.980 161 Q CA -1.761 53.928 55.803 -0.189 0.000 0.882 161 Q CB 0.541 29.233 28.738 -0.077 0.000 1.249 161 Q HN 0.231 nan 8.270 nan 0.000 0.438 162 P HA -0.050 nan 4.420 nan 0.000 0.233 162 P C -0.285 176.878 177.300 -0.230 0.000 1.167 162 P CA 1.066 63.821 63.100 -0.575 0.000 0.770 162 P CB 0.514 32.047 31.700 -0.278 0.000 0.837 163 Q N -0.807 118.895 119.800 -0.163 0.000 2.798 163 Q HA 0.202 4.543 4.340 0.001 0.000 0.250 163 Q C -2.060 173.900 176.000 -0.065 0.000 1.006 163 Q CA -1.749 54.005 55.803 -0.082 0.000 0.759 163 Q CB 1.282 29.986 28.738 -0.056 0.000 1.201 163 Q HN 0.090 nan 8.270 nan 0.000 0.486 164 P HA -0.186 nan 4.420 nan 0.000 0.216 164 P C 0.928 178.217 177.300 -0.019 0.000 1.150 164 P CA 1.186 64.264 63.100 -0.035 0.000 0.843 164 P CB 0.364 32.050 31.700 -0.025 0.000 0.787 165 L N -2.970 118.241 121.223 -0.020 0.000 2.341 165 L HA 0.180 4.521 4.340 0.001 0.000 0.214 165 L C 1.340 178.200 176.870 -0.016 0.000 1.115 165 L CA 0.613 55.443 54.840 -0.016 0.000 0.820 165 L CB -0.785 41.264 42.059 -0.017 0.000 0.944 165 L HN 0.160 nan 8.230 nan 0.000 0.452 166 G N -1.263 107.525 108.800 -0.019 0.000 2.396 166 G HA2 -0.071 3.890 3.960 0.001 0.000 0.254 166 G HA3 -0.071 3.890 3.960 0.001 0.000 0.254 166 G C 0.201 175.090 174.900 -0.017 0.000 1.248 166 G CA -0.180 44.910 45.100 -0.017 0.000 1.033 166 G HN 0.064 nan 8.290 nan 0.000 0.502 167 A N -0.783 122.028 122.820 -0.015 0.000 1.859 167 A HA 0.607 4.928 4.320 0.001 0.000 0.212 167 A C 1.942 179.520 177.584 -0.011 0.000 1.238 167 A CA 2.093 54.122 52.037 -0.013 0.000 0.613 167 A CB -0.477 18.516 19.000 -0.012 0.000 0.904 167 A HN 2.334 nan 8.150 nan 0.000 0.457 168 G N 1.196 109.990 108.800 -0.010 0.000 4.190 168 G HA2 0.437 4.397 3.960 0.001 0.000 0.328 168 G HA3 0.437 4.397 3.960 0.001 0.000 0.328 168 G C 0.030 174.925 174.900 -0.008 0.000 1.364 168 G CA 0.493 45.588 45.100 -0.008 0.000 1.259 168 G HN 0.616 nan 8.290 nan 0.000 0.525 169 S N 1.361 117.056 115.700 -0.009 0.000 2.545 169 S HA 0.406 4.877 4.470 0.001 0.000 0.275 169 S C -1.527 173.069 174.600 -0.006 0.000 1.299 169 S CA -1.178 57.017 58.200 -0.009 0.000 1.048 169 S CB 1.979 65.173 63.200 -0.011 0.000 0.938 169 S HN 0.080 nan 8.310 nan 0.000 0.496 170 P HA 0.180 nan 4.420 nan 0.000 0.250 170 P C -0.190 177.109 177.300 -0.001 0.000 1.239 170 P CA 0.371 63.469 63.100 -0.002 0.000 0.756 170 P CB -0.360 31.339 31.700 -0.002 0.000 1.013 171 A N 0.979 123.797 122.820 -0.003 0.000 2.289 171 A HA 0.502 4.822 4.320 0.001 0.000 0.298 171 A C -2.376 175.209 177.584 0.001 0.000 1.208 171 A CA -1.776 50.259 52.037 -0.003 0.000 0.845 171 A CB -0.131 18.864 19.000 -0.009 0.000 1.125 171 A HN -0.026 nan 8.150 nan 0.000 0.517 172 P HA 0.235 nan 4.420 nan 0.000 0.263 172 P C -0.857 176.448 177.300 0.009 0.000 1.195 172 P CA 0.566 63.673 63.100 0.012 0.000 0.762 172 P CB 0.299 32.012 31.700 0.022 0.000 0.799 173 L N 5.234 126.462 121.223 0.008 0.000 2.354 173 L HA 0.584 4.924 4.340 0.001 0.000 0.269 173 L C -1.747 175.129 176.870 0.010 0.000 1.005 173 L CA -1.956 52.888 54.840 0.006 0.000 0.819 173 L CB 1.988 44.048 42.059 0.000 0.000 1.311 173 L HN 0.317 nan 8.230 nan 0.000 0.423 174 P HA 0.384 nan 4.420 nan 0.000 0.282 174 P C -0.844 176.466 177.300 0.017 0.000 1.249 174 P CA -0.465 62.640 63.100 0.008 0.000 0.806 174 P CB 1.563 33.266 31.700 0.005 0.000 0.984 175 A N 1.765 124.591 122.820 0.010 0.000 2.425 175 A HA 0.071 4.392 4.320 0.001 0.000 0.242 175 A C 1.048 178.650 177.584 0.031 0.000 1.077 175 A CA -0.108 51.934 52.037 0.008 0.000 0.781 175 A CB -0.118 18.868 19.000 -0.023 0.000 1.020 175 A HN 0.601 nan 8.150 nan 0.000 0.494 176 D N 0.037 120.472 120.400 0.058 0.000 2.277 176 D HA 0.300 4.940 4.640 0.001 0.000 0.208 176 D C 0.639 177.014 176.300 0.125 0.000 0.962 176 D CA 1.766 55.850 54.000 0.139 0.000 0.865 176 D CB 0.252 41.225 40.800 0.289 0.000 0.939 176 D HN 0.744 nan 8.370 nan 0.000 0.510 177 A N -0.354 122.440 122.820 -0.043 0.000 2.586 177 A HA 0.654 4.975 4.320 0.001 0.000 0.290 177 A C -1.705 175.808 177.584 -0.118 0.000 1.086 177 A CA -0.642 51.364 52.037 -0.051 0.000 0.665 177 A CB 0.875 19.846 19.000 -0.048 0.000 1.279 177 A HN 0.026 nan 8.150 nan 0.000 0.423 178 L N 0.030 121.223 121.223 -0.050 0.000 2.354 178 L HA 0.817 5.158 4.340 0.001 0.000 0.264 178 L C -1.000 175.830 176.870 -0.067 0.000 1.008 178 L CA -1.144 53.657 54.840 -0.065 0.000 0.819 178 L CB 2.148 44.191 42.059 -0.026 0.000 1.339 178 L HN 0.452 nan 8.230 nan 0.000 0.420 179 V N 0.844 120.710 119.914 -0.081 0.000 2.638 179 V HA 0.646 4.767 4.120 0.001 0.000 0.306 179 V C -0.667 175.372 176.094 -0.091 0.000 1.052 179 V CA -0.355 61.901 62.300 -0.074 0.000 0.885 179 V CB 2.050 33.836 31.823 -0.062 0.000 0.999 179 V HN 0.773 nan 8.190 nan 0.000 0.424 180 S N 3.323 118.966 115.700 -0.094 0.000 2.614 180 S HA 0.835 5.305 4.470 0.001 0.000 0.275 180 S C -0.914 173.614 174.600 -0.120 0.000 1.161 180 S CA 0.070 58.210 58.200 -0.099 0.000 0.969 180 S CB 1.546 64.692 63.200 -0.089 0.000 1.059 180 S HN 1.322 nan 8.310 nan 0.000 0.482 181 A N 3.200 125.953 122.820 -0.111 0.000 2.319 181 A HA 0.805 5.125 4.320 0.001 0.000 0.310 181 A C -0.163 177.422 177.584 0.002 0.000 1.152 181 A CA -0.571 51.356 52.037 -0.184 0.000 0.783 181 A CB -0.314 18.647 19.000 -0.065 0.000 1.184 181 A HN 1.503 nan 8.150 nan 0.000 0.474 182 F N 0.360 120.333 119.950 0.038 0.000 3.043 182 F HA -0.294 4.234 4.527 0.001 0.000 0.290 182 F C 1.337 177.180 175.800 0.072 0.000 0.844 182 F CA 0.679 58.719 58.000 0.067 0.000 1.184 182 F CB -1.651 37.416 39.000 0.113 0.000 1.246 182 F HN 0.736 nan 8.300 nan 0.000 0.536 183 C N -0.172 119.215 119.300 0.144 0.000 3.043 183 C HA 0.238 4.698 4.460 0.001 0.000 0.242 183 C C 2.546 177.581 174.990 0.075 0.000 2.098 183 C CA 0.770 59.826 59.018 0.063 0.000 1.560 183 C CB -1.033 26.690 27.740 -0.029 0.000 1.342 183 C HN 0.446 nan 8.230 nan 0.000 0.781 184 L N 2.651 123.890 121.223 0.027 0.000 1.976 184 L HA -0.229 4.111 4.340 0.001 0.000 0.223 184 L C 2.429 179.493 176.870 0.324 0.000 1.081 184 L CA 2.756 57.605 54.840 0.014 0.000 0.784 184 L CB -1.398 40.488 42.059 -0.289 0.000 0.896 184 L HN 0.629 nan 8.230 nan 0.000 0.438 185 D N 0.315 121.048 120.400 0.555 0.000 2.280 185 D HA -0.217 4.423 4.640 0.001 0.000 0.206 185 D C 1.744 178.275 176.300 0.385 0.000 0.988 185 D CA 1.639 55.954 54.000 0.525 0.000 0.886 185 D CB -0.066 41.009 40.800 0.459 0.000 0.914 185 D HN 0.450 nan 8.370 nan 0.000 0.473 186 A N 0.493 123.529 122.820 0.360 0.000 2.220 186 A HA 0.250 4.570 4.320 0.001 0.000 0.211 186 A C 2.116 179.951 177.584 0.418 0.000 1.176 186 A CA 0.503 52.797 52.037 0.430 0.000 0.834 186 A CB 0.270 19.555 19.000 0.474 0.000 0.868 186 A HN 0.272 nan 8.150 nan 0.000 0.488 187 V N -4.006 116.075 119.914 0.278 0.000 3.477 187 V HA 0.344 4.465 4.120 0.001 0.000 0.297 187 V C 0.275 176.544 176.094 0.291 0.000 1.433 187 V CA 0.074 62.512 62.300 0.229 0.000 1.052 187 V CB 0.026 31.808 31.823 -0.068 0.000 0.895 187 V HN 0.129 nan 8.190 nan 0.000 0.438 188 S N 3.444 119.320 115.700 0.293 0.000 2.433 188 S HA 0.502 4.973 4.470 0.001 0.000 0.310 188 S C -1.493 173.233 174.600 0.211 0.000 1.097 188 S CA -0.695 57.678 58.200 0.288 0.000 1.103 188 S CB 1.893 65.298 63.200 0.342 0.000 0.992 188 S HN 0.362 nan 8.310 nan 0.000 0.469 189 P HA -0.056 nan 4.420 nan 0.000 0.218 189 P C -0.164 177.191 177.300 0.092 0.000 1.149 189 P CA 1.264 64.423 63.100 0.098 0.000 0.817 189 P CB -0.150 31.580 31.700 0.051 0.000 0.785 190 D N -3.399 117.061 120.400 0.100 0.000 2.615 190 D HA 0.117 4.757 4.640 0.001 0.000 0.267 190 D C 0.963 177.323 176.300 0.099 0.000 1.236 190 D CA -0.923 53.123 54.000 0.076 0.000 0.839 190 D CB 0.198 41.029 40.800 0.051 0.000 1.380 190 D HN -0.249 nan 8.370 nan 0.000 0.433 191 L N 0.210 121.467 121.223 0.057 0.000 1.971 191 L HA -0.240 4.101 4.340 0.001 0.000 0.215 191 L C 2.379 179.327 176.870 0.131 0.000 1.072 191 L CA 2.437 57.312 54.840 0.058 0.000 0.758 191 L CB -0.650 41.410 42.059 0.002 0.000 0.889 191 L HN 0.725 nan 8.230 nan 0.000 0.433 192 A N -1.239 121.631 122.820 0.083 0.000 1.903 192 A HA -0.312 4.008 4.320 0.001 0.000 0.219 192 A C 2.457 180.093 177.584 0.087 0.000 1.191 192 A CA 2.375 54.456 52.037 0.073 0.000 0.638 192 A CB -1.037 17.988 19.000 0.042 0.000 0.823 192 A HN 0.515 nan 8.150 nan 0.000 0.451 193 S N -1.816 113.943 115.700 0.099 0.000 2.383 193 S HA -0.183 4.287 4.470 0.001 0.000 0.229 193 S C 1.683 176.365 174.600 0.137 0.000 1.030 193 S CA 1.668 59.928 58.200 0.101 0.000 1.002 193 S CB -0.545 62.713 63.200 0.097 0.000 0.829 193 S HN 0.571 nan 8.310 nan 0.000 0.467 194 F N 2.250 122.221 119.950 0.035 0.000 2.046 194 F HA -0.155 4.372 4.527 0.001 0.000 0.297 194 F C 2.529 178.317 175.800 -0.019 0.000 1.123 194 F CA 2.365 60.379 58.000 0.024 0.000 1.199 194 F CB -0.906 38.109 39.000 0.025 0.000 0.972 194 F HN 0.230 nan 8.300 nan 0.000 0.474 195 Q N 0.737 120.634 119.800 0.162 0.000 2.152 195 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 195 Q C 2.244 178.172 176.000 -0.120 0.000 0.985 195 Q CA 2.010 57.835 55.803 0.036 0.000 0.863 195 Q CB -0.308 28.478 28.738 0.080 0.000 0.904 195 Q HN 0.435 nan 8.270 nan 0.000 0.422 196 R N -0.813 119.593 120.500 -0.156 0.000 2.062 196 R HA 0.065 4.406 4.340 0.001 0.000 0.226 196 R C 2.325 178.225 176.300 -0.666 0.000 1.125 196 R CA 0.888 56.772 56.100 -0.360 0.000 0.966 196 R CB -0.580 29.554 30.300 -0.276 0.000 0.861 196 R HN 0.335 nan 8.270 nan 0.000 0.433 197 A N 1.640 124.216 122.820 -0.406 0.000 1.915 197 A HA -0.247 4.073 4.320 0.001 0.000 0.220 197 A C 2.069 179.473 177.584 -0.301 0.000 1.198 197 A CA 1.600 53.453 52.037 -0.306 0.000 0.647 197 A CB -0.669 18.192 19.000 -0.232 0.000 0.825 197 A HN 0.243 nan 8.150 nan 0.000 0.456 198 L N 0.027 121.046 121.223 -0.340 0.000 1.994 198 L HA -0.163 4.178 4.340 0.001 0.000 0.208 198 L C 1.823 178.629 176.870 -0.107 0.000 1.071 198 L CA 2.585 57.282 54.840 -0.239 0.000 0.745 198 L CB -0.905 41.007 42.059 -0.245 0.000 0.892 198 L HN 0.384 nan 8.230 nan 0.000 0.431 199 D N -0.987 119.331 120.400 -0.138 0.000 2.133 199 D HA -0.254 4.387 4.640 0.001 0.000 0.192 199 D C 2.012 178.322 176.300 0.016 0.000 1.001 199 D CA 2.019 55.978 54.000 -0.067 0.000 0.844 199 D CB -0.304 40.432 40.800 -0.106 0.000 0.944 199 D HN 0.606 nan 8.370 nan 0.000 0.447 200 H N 0.262 119.314 119.070 -0.030 0.000 2.290 200 H HA -0.073 4.483 4.556 0.001 0.000 0.298 200 H C 2.437 177.745 175.328 -0.034 0.000 1.087 200 H CA 1.214 57.243 56.048 -0.031 0.000 1.291 200 H CB -0.107 29.633 29.762 -0.038 0.000 1.369 200 H HN 0.262 nan 8.280 nan 0.000 0.492 201 I N -1.014 119.603 120.570 0.078 0.000 2.439 201 I HA -0.110 4.060 4.170 0.001 0.000 0.251 201 I C 1.676 177.819 176.117 0.043 0.000 1.139 201 I CA 1.311 62.629 61.300 0.030 0.000 1.438 201 I CB -0.400 37.590 38.000 -0.015 0.000 1.085 201 I HN 0.018 nan 8.210 nan 0.000 0.427 202 T N 1.288 115.881 114.554 0.066 0.000 2.946 202 T HA -0.147 4.203 4.350 0.001 0.000 0.271 202 T C 1.926 176.634 174.700 0.014 0.000 1.104 202 T CA 2.005 64.154 62.100 0.082 0.000 1.114 202 T CB -0.663 68.257 68.868 0.088 0.000 0.867 202 T HN 0.732 nan 8.240 nan 0.000 0.513 203 T N 0.528 115.094 114.554 0.019 0.000 2.995 203 T HA 0.079 4.430 4.350 0.001 0.000 0.269 203 T C 1.834 176.533 174.700 -0.001 0.000 1.091 203 T CA 0.538 62.641 62.100 0.004 0.000 1.128 203 T CB -0.531 68.347 68.868 0.017 0.000 0.891 203 T HN 0.363 nan 8.240 nan 0.000 0.492 204 L N -0.147 121.080 121.223 0.007 0.000 2.395 204 L HA 0.360 4.700 4.340 0.001 0.000 0.218 204 L C 0.929 177.801 176.870 0.003 0.000 1.130 204 L CA -0.023 54.818 54.840 0.002 0.000 0.826 204 L CB -0.347 41.711 42.059 -0.001 0.000 0.941 204 L HN 0.267 nan 8.230 nan 0.000 0.451 205 L N 1.260 122.489 121.223 0.010 0.000 2.260 205 L HA 0.247 4.588 4.340 0.001 0.000 0.289 205 L C 0.731 177.596 176.870 -0.008 0.000 1.057 205 L CA -0.190 54.660 54.840 0.016 0.000 0.811 205 L CB 0.542 42.635 42.059 0.056 0.000 1.184 205 L HN 0.099 nan 8.230 nan 0.000 0.429 206 R N 6.051 126.552 120.500 0.002 0.000 2.697 206 R HA 0.082 4.423 4.340 0.001 0.000 0.265 206 R C -2.272 174.008 176.300 -0.033 0.000 1.009 206 R CA -0.877 55.220 56.100 -0.006 0.000 1.099 206 R CB 0.096 30.407 30.300 0.019 0.000 0.965 206 R HN 0.470 nan 8.270 nan 0.000 0.428 207 P HA 0.058 nan 4.420 nan 0.000 0.267 207 P C 0.146 177.407 177.300 -0.064 0.000 1.209 207 P CA 1.097 64.152 63.100 -0.074 0.000 0.763 207 P CB 0.838 32.501 31.700 -0.062 0.000 0.816 208 G N 2.116 110.856 108.800 -0.100 0.000 2.213 208 G HA2 -0.153 3.808 3.960 0.001 0.000 0.236 208 G HA3 -0.153 3.808 3.960 0.001 0.000 0.236 208 G C 0.632 175.435 174.900 -0.161 0.000 0.991 208 G CA -0.207 44.828 45.100 -0.108 0.000 0.629 208 G HN 0.859 nan 8.290 nan 0.000 0.517 209 G N -0.607 108.131 108.800 -0.103 0.000 2.651 209 G HA2 0.523 4.484 3.960 0.001 0.000 0.260 209 G HA3 0.523 4.484 3.960 0.001 0.000 0.260 209 G C -0.355 174.459 174.900 -0.143 0.000 1.216 209 G CA -0.253 44.820 45.100 -0.045 0.000 0.913 209 G HN 0.453 nan 8.290 nan 0.000 0.535 210 H N -0.965 118.216 119.070 0.185 0.000 2.524 210 H HA 0.425 4.982 4.556 0.001 0.000 0.353 210 H C -0.975 174.447 175.328 0.157 0.000 1.136 210 H CA -0.516 55.672 56.048 0.234 0.000 1.193 210 H CB 2.354 32.316 29.762 0.334 0.000 1.558 210 H HN 0.290 nan 8.280 nan 0.000 0.515 211 L N 3.495 124.873 121.223 0.257 0.000 2.325 211 L HA 0.327 4.668 4.340 0.001 0.000 0.281 211 L C -1.340 175.537 176.870 0.011 0.000 1.004 211 L CA -0.422 54.451 54.840 0.055 0.000 0.823 211 L CB 0.912 42.882 42.059 -0.148 0.000 1.236 211 L HN 0.463 nan 8.230 nan 0.000 0.415 212 L N 6.467 127.657 121.223 -0.055 0.000 2.277 212 L HA 0.457 4.798 4.340 0.001 0.000 0.284 212 L C -0.985 175.801 176.870 -0.141 0.000 1.028 212 L CA -0.591 54.166 54.840 -0.138 0.000 0.835 212 L CB 1.513 43.502 42.059 -0.116 0.000 1.215 212 L HN 0.552 nan 8.230 nan 0.000 0.425 213 L N 5.405 126.501 121.223 -0.212 0.000 2.362 213 L HA 0.644 4.985 4.340 0.001 0.000 0.275 213 L C -0.755 176.056 176.870 -0.098 0.000 0.998 213 L CA -0.021 54.755 54.840 -0.107 0.000 0.820 213 L CB 1.846 43.890 42.059 -0.025 0.000 1.270 213 L HN 0.370 nan 8.230 nan 0.000 0.415 214 I N 4.238 124.680 120.570 -0.213 0.000 2.545 214 I HA 0.830 5.001 4.170 0.001 0.000 0.292 214 I C 0.216 175.689 176.117 -1.073 0.000 1.040 214 I CA -0.398 60.581 61.300 -0.535 0.000 1.068 214 I CB 2.039 39.833 38.000 -0.344 0.000 1.251 214 I HN 0.742 nan 8.210 nan 0.000 0.424 215 G N 3.138 110.775 108.800 -1.939 0.000 2.706 215 G HA2 0.744 4.705 3.960 0.001 0.000 0.307 215 G HA3 0.744 4.705 3.960 0.001 0.000 0.307 215 G C -1.783 172.723 174.900 -0.656 0.000 1.307 215 G CA -0.520 43.805 45.100 -1.293 0.000 0.790 215 G HN 0.728 nan 8.290 nan 0.000 0.503 216 A N -0.620 122.279 122.820 0.132 0.000 2.316 216 A HA 0.755 5.076 4.320 0.001 0.000 0.284 216 A C -0.342 177.431 177.584 0.315 0.000 1.115 216 A CA -0.355 51.852 52.037 0.283 0.000 0.812 216 A CB 0.490 19.652 19.000 0.271 0.000 1.064 216 A HN 0.590 nan 8.150 nan 0.000 0.489 217 L N 2.023 123.381 121.223 0.225 0.000 2.287 217 L HA 0.355 4.696 4.340 0.001 0.000 0.287 217 L C -0.060 176.850 176.870 0.067 0.000 1.022 217 L CA -0.439 54.502 54.840 0.168 0.000 0.814 217 L CB 1.141 43.284 42.059 0.140 0.000 1.217 217 L HN 0.891 nan 8.230 nan 0.000 0.420 218 E N 0.927 121.151 120.200 0.041 0.000 2.440 218 E HA -0.252 4.098 4.350 0.001 0.000 0.246 218 E C -0.054 176.549 176.600 0.005 0.000 1.165 218 E CA 0.753 57.161 56.400 0.013 0.000 0.726 218 E CB -1.107 28.591 29.700 -0.003 0.000 1.271 218 E HN 0.774 nan 8.360 nan 0.000 0.397 219 E N 0.440 120.655 120.200 0.025 0.000 2.227 219 E HA 0.342 4.693 4.350 0.001 0.000 0.282 219 E C 0.902 177.523 176.600 0.034 0.000 1.015 219 E CA 0.410 56.801 56.400 -0.015 0.000 0.823 219 E CB 0.815 30.524 29.700 0.016 0.000 1.081 219 E HN 0.116 nan 8.360 nan 0.000 0.396 220 S N 4.426 120.132 115.700 0.010 0.000 2.524 220 S HA 0.202 4.672 4.470 0.001 0.000 0.222 220 S C 0.073 174.843 174.600 0.283 0.000 1.040 220 S CA -0.702 57.591 58.200 0.155 0.000 0.915 220 S CB 0.012 63.340 63.200 0.213 0.000 0.831 220 S HN 0.644 nan 8.310 nan 0.000 0.492 221 W N 0.437 121.797 121.300 0.100 0.000 3.042 221 W HA 0.723 5.384 4.660 0.001 0.000 0.342 221 W C -1.832 174.791 176.519 0.174 0.000 1.240 221 W CA -1.667 55.718 57.345 0.067 0.000 1.166 221 W CB 0.366 29.830 29.460 0.006 0.000 1.469 221 W HN 0.201 nan 8.180 nan 0.000 0.579 222 Y N -0.584 119.893 120.300 0.294 0.000 2.521 222 Y HA 0.649 5.199 4.550 0.001 0.000 0.326 222 Y C -1.816 174.250 175.900 0.277 0.000 1.176 222 Y CA -1.683 56.504 58.100 0.145 0.000 1.079 222 Y CB 0.352 38.818 38.460 0.010 0.000 1.341 222 Y HN 0.401 nan 8.280 nan 0.000 0.456 223 L N 3.470 124.910 121.223 0.361 0.000 2.399 223 L HA 0.883 5.224 4.340 0.001 0.000 0.265 223 L C 0.346 177.344 176.870 0.213 0.000 1.089 223 L CA -0.771 54.186 54.840 0.194 0.000 0.802 223 L CB 1.706 43.882 42.059 0.194 0.000 1.180 223 L HN 0.970 nan 8.230 nan 0.000 0.454 224 A N 1.311 124.161 122.820 0.050 0.000 3.292 224 A HA 0.631 4.952 4.320 0.001 0.000 0.231 224 A C 0.331 177.851 177.584 -0.107 0.000 0.952 224 A CA 0.210 52.213 52.037 -0.056 0.000 1.044 224 A CB 0.009 18.814 19.000 -0.325 0.000 1.236 224 A HN 1.031 nan 8.150 nan 0.000 0.525 225 G N 0.381 109.162 108.800 -0.032 0.000 2.936 225 G HA2 -0.216 3.745 3.960 0.001 0.000 0.237 225 G HA3 -0.216 3.745 3.960 0.001 0.000 0.237 225 G C 0.685 175.576 174.900 -0.015 0.000 1.403 225 G CA 0.299 45.384 45.100 -0.026 0.000 1.011 225 G HN 0.246 nan 8.290 nan 0.000 0.568 226 E N 1.453 121.646 120.200 -0.012 0.000 2.158 226 E HA 0.312 4.662 4.350 0.001 0.000 0.191 226 E C 1.769 178.359 176.600 -0.016 0.000 0.982 226 E CA 0.919 57.314 56.400 -0.008 0.000 0.823 226 E CB -0.339 29.363 29.700 0.003 0.000 0.766 226 E HN 1.027 nan 8.360 nan 0.000 0.468 227 A N 2.013 124.822 122.820 -0.017 0.000 2.477 227 A HA 0.163 4.484 4.320 0.001 0.000 0.246 227 A C 0.448 177.986 177.584 -0.077 0.000 1.078 227 A CA 0.047 52.062 52.037 -0.037 0.000 0.770 227 A CB 0.283 19.283 19.000 -0.001 0.000 1.011 227 A HN -0.036 nan 8.150 nan 0.000 0.494 228 R N 3.575 124.011 120.500 -0.107 0.000 2.422 228 R HA 0.330 4.671 4.340 0.001 0.000 0.307 228 R C -1.617 174.578 176.300 -0.176 0.000 1.004 228 R CA -0.569 55.462 56.100 -0.115 0.000 0.882 228 R CB 0.567 30.812 30.300 -0.091 0.000 1.164 228 R HN 0.618 nan 8.270 nan 0.000 0.489 229 L N 3.415 124.451 121.223 -0.311 0.000 2.305 229 L HA 0.385 4.726 4.340 0.001 0.000 0.281 229 L C 0.604 177.394 176.870 -0.134 0.000 1.085 229 L CA -0.112 54.501 54.840 -0.379 0.000 0.813 229 L CB 1.336 42.945 42.059 -0.751 0.000 1.157 229 L HN 0.475 nan 8.230 nan 0.000 0.436 230 T N 2.919 117.447 114.554 -0.042 0.000 2.837 230 T HA 0.674 5.025 4.350 0.001 0.000 0.285 230 T C -0.004 174.766 174.700 0.117 0.000 0.984 230 T CA -0.295 61.848 62.100 0.072 0.000 1.049 230 T CB 1.881 70.779 68.868 0.050 0.000 0.947 230 T HN 0.308 nan 8.240 nan 0.000 0.472 231 V N 2.475 122.489 119.914 0.166 0.000 3.114 231 V HA 0.488 4.609 4.120 0.001 0.000 0.308 231 V C -0.545 175.644 176.094 0.159 0.000 1.168 231 V CA -0.930 61.490 62.300 0.199 0.000 1.015 231 V CB 2.497 34.483 31.823 0.272 0.000 1.050 231 V HN 0.633 nan 8.190 nan 0.000 0.433 232 V N 5.987 125.992 119.914 0.152 0.000 2.353 232 V HA 0.436 4.556 4.120 0.001 0.000 0.264 232 V C -2.034 174.088 176.094 0.047 0.000 1.049 232 V CA -1.977 60.377 62.300 0.089 0.000 0.896 232 V CB 1.493 33.359 31.823 0.072 0.000 1.025 232 V HN 0.816 nan 8.190 nan 0.000 0.475 233 P HA 0.063 nan 4.420 nan 0.000 0.263 233 P C -0.134 177.144 177.300 -0.038 0.000 1.276 233 P CA 0.487 63.599 63.100 0.020 0.000 0.986 233 P CB 0.471 32.187 31.700 0.027 0.000 1.105 234 V N 1.894 121.764 119.914 -0.073 0.000 2.863 234 V HA 0.739 4.859 4.120 0.001 0.000 0.307 234 V C 0.349 176.373 176.094 -0.117 0.000 1.061 234 V CA -0.596 61.600 62.300 -0.174 0.000 1.024 234 V CB 1.392 32.997 31.823 -0.363 0.000 1.049 234 V HN 0.573 nan 8.190 nan 0.000 0.471 235 S N 0.966 116.572 115.700 -0.156 0.000 2.726 235 S HA 0.447 4.918 4.470 0.001 0.000 0.308 235 S C 0.794 175.291 174.600 -0.171 0.000 1.115 235 S CA 0.141 58.273 58.200 -0.114 0.000 0.965 235 S CB 1.653 64.802 63.200 -0.084 0.000 1.145 235 S HN 1.003 nan 8.310 nan 0.000 0.532 236 E N 0.632 120.762 120.200 -0.117 0.000 2.023 236 E HA -0.222 4.129 4.350 0.001 0.000 0.196 236 E C 1.671 178.189 176.600 -0.137 0.000 1.003 236 E CA 1.604 57.924 56.400 -0.133 0.000 0.809 236 E CB -0.357 29.318 29.700 -0.043 0.000 0.755 236 E HN 0.824 nan 8.360 nan 0.000 0.449 237 E N 0.070 120.216 120.200 -0.091 0.000 2.114 237 E HA -0.255 4.096 4.350 0.001 0.000 0.199 237 E C 2.054 178.593 176.600 -0.101 0.000 1.008 237 E CA 1.577 57.930 56.400 -0.079 0.000 0.810 237 E CB -0.010 29.657 29.700 -0.055 0.000 0.739 237 E HN 0.359 nan 8.360 nan 0.000 0.456 238 E N -0.294 119.826 120.200 -0.133 0.000 2.077 238 E HA -0.171 4.180 4.350 0.001 0.000 0.193 238 E C 2.146 178.638 176.600 -0.181 0.000 0.989 238 E CA 1.161 57.470 56.400 -0.152 0.000 0.800 238 E CB 0.106 29.693 29.700 -0.187 0.000 0.746 238 E HN 0.089 nan 8.360 nan 0.000 0.452 239 V N 0.899 120.649 119.914 -0.272 0.000 2.343 239 V HA -0.262 3.859 4.120 0.001 0.000 0.247 239 V C 2.353 178.351 176.094 -0.160 0.000 1.051 239 V CA 1.801 63.925 62.300 -0.293 0.000 1.036 239 V CB -0.452 30.986 31.823 -0.642 0.000 0.654 239 V HN 0.181 nan 8.190 nan 0.000 0.451 240 R N 0.116 120.532 120.500 -0.140 0.000 2.097 240 R HA -0.235 4.106 4.340 0.001 0.000 0.236 240 R C 2.383 178.655 176.300 -0.045 0.000 1.135 240 R CA 2.346 58.398 56.100 -0.081 0.000 0.934 240 R CB -0.316 29.946 30.300 -0.064 0.000 0.846 240 R HN 0.610 nan 8.270 nan 0.000 0.431 241 E N -0.614 119.561 120.200 -0.042 0.000 2.118 241 E HA -0.217 4.134 4.350 0.001 0.000 0.195 241 E C 1.823 178.427 176.600 0.007 0.000 0.992 241 E CA 1.279 57.668 56.400 -0.018 0.000 0.804 241 E CB -0.091 29.596 29.700 -0.023 0.000 0.741 241 E HN 0.474 nan 8.360 nan 0.000 0.458 242 A N 0.665 123.496 122.820 0.019 0.000 1.930 242 A HA -0.056 4.265 4.320 0.001 0.000 0.215 242 A C 2.118 179.748 177.584 0.077 0.000 1.176 242 A CA 0.632 52.713 52.037 0.075 0.000 0.632 242 A CB -0.348 18.757 19.000 0.176 0.000 0.819 242 A HN 0.111 nan 8.150 nan 0.000 0.445 243 L N -0.453 120.797 121.223 0.045 0.000 2.056 243 L HA -0.147 4.193 4.340 0.001 0.000 0.207 243 L C 2.519 179.485 176.870 0.160 0.000 1.078 243 L CA 0.957 55.836 54.840 0.065 0.000 0.749 243 L CB -0.571 41.445 42.059 -0.072 0.000 0.901 243 L HN 0.238 nan 8.230 nan 0.000 0.433 244 V N -0.131 119.827 119.914 0.074 0.000 2.233 244 V HA -0.313 3.807 4.120 0.001 0.000 0.247 244 V C 2.598 178.721 176.094 0.048 0.000 1.050 244 V CA 1.823 64.156 62.300 0.056 0.000 1.010 244 V CB -0.690 31.143 31.823 0.017 0.000 0.637 244 V HN 0.411 nan 8.190 nan 0.000 0.444 245 R N 0.187 120.710 120.500 0.039 0.000 2.133 245 R HA -0.169 4.172 4.340 0.001 0.000 0.247 245 R C 2.302 178.616 176.300 0.023 0.000 1.151 245 R CA 1.830 57.945 56.100 0.025 0.000 0.971 245 R CB -0.522 29.793 30.300 0.025 0.000 0.866 245 R HN 0.459 nan 8.270 nan 0.000 0.447 246 S N -0.922 114.817 115.700 0.066 0.000 2.607 246 S HA 0.089 4.560 4.470 0.001 0.000 0.224 246 S C 0.927 175.487 174.600 -0.065 0.000 0.969 246 S CA 0.738 58.967 58.200 0.048 0.000 0.927 246 S CB 0.841 64.134 63.200 0.155 0.000 0.772 246 S HN 0.684 nan 8.310 nan 0.000 0.533 247 G N 0.604 109.369 108.800 -0.060 0.000 2.215 247 G HA2 -0.211 3.750 3.960 0.001 0.000 0.198 247 G HA3 -0.211 3.750 3.960 0.001 0.000 0.198 247 G C -0.416 174.306 174.900 -0.296 0.000 1.047 247 G CA -0.631 44.367 45.100 -0.170 0.000 0.747 247 G HN 0.423 nan 8.290 nan 0.000 0.495 248 Y N -0.315 119.947 120.300 -0.063 0.000 2.457 248 Y HA 0.630 5.181 4.550 0.001 0.000 0.333 248 Y C 0.683 176.528 175.900 -0.091 0.000 1.119 248 Y CA -0.834 57.218 58.100 -0.081 0.000 1.143 248 Y CB 1.522 39.936 38.460 -0.076 0.000 1.230 248 Y HN 0.098 nan 8.280 nan 0.000 0.469 249 K N 2.125 122.561 120.400 0.060 0.000 2.253 249 K HA 0.453 4.773 4.320 0.001 0.000 0.277 249 K C -1.412 175.151 176.600 -0.061 0.000 1.053 249 K CA -0.448 55.822 56.287 -0.027 0.000 0.892 249 K CB 0.637 33.087 32.500 -0.084 0.000 1.102 249 K HN 0.508 nan 8.250 nan 0.000 0.469 250 V N 6.884 126.758 119.914 -0.068 0.000 2.415 250 V HA 0.079 4.200 4.120 0.001 0.000 0.267 250 V C 1.298 177.289 176.094 -0.172 0.000 1.042 250 V CA -0.220 62.015 62.300 -0.109 0.000 1.000 250 V CB 0.678 32.459 31.823 -0.069 0.000 1.015 250 V HN 0.797 nan 8.190 nan 0.000 0.478 251 R N 2.446 122.757 120.500 -0.315 0.000 2.100 251 R HA 0.177 4.518 4.340 0.001 0.000 0.220 251 R C 0.046 176.248 176.300 -0.163 0.000 1.091 251 R CA 0.458 56.291 56.100 -0.445 0.000 0.986 251 R CB 0.156 29.722 30.300 -1.223 0.000 0.888 251 R HN 0.723 nan 8.270 nan 0.000 0.444 252 D N -0.668 119.728 120.400 -0.006 0.000 2.937 252 D HA 0.321 4.962 4.640 0.001 0.000 0.215 252 D C -2.022 174.356 176.300 0.131 0.000 1.274 252 D CA -0.498 53.597 54.000 0.158 0.000 0.869 252 D CB 1.489 42.523 40.800 0.390 0.000 1.675 252 D HN -0.173 nan 8.370 nan 0.000 0.538 253 L N 3.261 124.573 121.223 0.149 0.000 2.441 253 L HA 0.628 4.969 4.340 0.001 0.000 0.270 253 L C -1.364 175.660 176.870 0.256 0.000 0.973 253 L CA -0.149 54.788 54.840 0.161 0.000 0.842 253 L CB 1.380 43.483 42.059 0.074 0.000 1.239 253 L HN 0.443 nan 8.230 nan 0.000 0.406 254 R N 2.518 123.265 120.500 0.410 0.000 2.807 254 R HA 0.823 5.163 4.340 0.001 0.000 0.276 254 R C -1.081 175.566 176.300 0.579 0.000 0.979 254 R CA -0.899 55.496 56.100 0.492 0.000 0.928 254 R CB 2.479 33.125 30.300 0.576 0.000 1.191 254 R HN 0.530 nan 8.270 nan 0.000 0.471 255 T N 1.799 116.603 114.554 0.417 0.000 2.841 255 T HA 0.247 4.597 4.350 0.001 0.000 0.285 255 T C -1.624 173.053 174.700 -0.038 0.000 0.991 255 T CA -0.524 61.698 62.100 0.203 0.000 0.966 255 T CB 0.752 69.688 68.868 0.113 0.000 0.962 255 T HN 0.383 nan 8.240 nan 0.000 0.438 256 Y N 4.231 124.150 120.300 -0.635 0.000 2.331 256 Y HA 0.645 5.196 4.550 0.001 0.000 0.338 256 Y C -0.752 174.859 175.900 -0.482 0.000 0.992 256 Y CA -1.352 56.168 58.100 -0.967 0.000 1.121 256 Y CB 0.555 37.754 38.460 -2.101 0.000 1.184 256 Y HN 0.571 nan 8.280 nan 0.000 0.469 257 I N 7.814 127.809 120.570 -0.959 0.000 2.325 257 I HA 0.157 4.328 4.170 0.001 0.000 0.291 257 I C -0.129 175.450 176.117 -0.896 0.000 1.019 257 I CA -0.747 60.143 61.300 -0.684 0.000 1.302 257 I CB 1.180 38.939 38.000 -0.402 0.000 1.401 257 I HN 0.664 nan 8.210 nan 0.000 0.485 258 M N 10.371 129.664 119.600 -0.511 0.000 2.268 258 M HA 0.222 4.703 4.480 0.001 0.000 0.349 258 M C -2.344 173.787 176.300 -0.282 0.000 1.485 258 M CA -1.175 53.918 55.300 -0.345 0.000 1.094 258 M CB 0.018 32.517 32.600 -0.168 0.000 1.843 258 M HN 0.178 nan 8.290 nan 0.000 0.460 259 P HA 0.247 nan 4.420 nan 0.000 0.276 259 P C -0.163 177.077 177.300 -0.099 0.000 1.244 259 P CA -0.226 62.794 63.100 -0.134 0.000 0.801 259 P CB 0.505 32.180 31.700 -0.042 0.000 1.006 260 A N 2.255 125.062 122.820 -0.020 0.000 1.915 260 A HA -0.267 4.053 4.320 0.001 0.000 0.220 260 A C 1.721 179.311 177.584 0.010 0.000 1.198 260 A CA 2.579 54.617 52.037 0.001 0.000 0.647 260 A CB -2.072 16.948 19.000 0.034 0.000 0.825 260 A HN 0.872 nan 8.150 nan 0.000 0.456 261 H N -2.394 116.654 119.070 -0.036 0.000 2.533 261 H HA 0.516 5.072 4.556 0.001 0.000 0.271 261 H C 0.989 176.295 175.328 -0.036 0.000 1.000 261 H CA 0.358 56.388 56.048 -0.031 0.000 1.149 261 H CB -0.158 29.589 29.762 -0.025 0.000 1.375 261 H HN 0.363 nan 8.280 nan 0.000 0.582 262 L N 0.194 121.172 121.223 -0.408 0.000 2.693 262 L HA 0.206 4.546 4.340 0.001 0.000 0.235 262 L C 0.019 176.772 176.870 -0.194 0.000 1.127 262 L CA -0.029 54.604 54.840 -0.346 0.000 0.914 262 L CB 0.318 42.157 42.059 -0.367 0.000 1.193 262 L HN 0.320 nan 8.230 nan 0.000 0.502 263 Q N 0.654 120.371 119.800 -0.139 0.000 2.314 263 Q HA 0.140 4.481 4.340 0.001 0.000 0.257 263 Q C 0.711 176.672 176.000 -0.066 0.000 0.975 263 Q CA 0.032 55.774 55.803 -0.102 0.000 0.933 263 Q CB 1.041 29.733 28.738 -0.077 0.000 1.195 263 Q HN 0.120 nan 8.270 nan 0.000 0.426 264 T N -1.752 112.762 114.554 -0.066 0.000 3.209 264 T HA 0.314 4.665 4.350 0.001 0.000 0.295 264 T C 1.030 175.735 174.700 0.009 0.000 0.977 264 T CA 0.080 62.160 62.100 -0.034 0.000 0.922 264 T CB 0.479 69.313 68.868 -0.055 0.000 1.152 264 T HN 0.802 nan 8.240 nan 0.000 0.527 265 G N 1.485 110.307 108.800 0.036 0.000 2.160 265 G HA2 -0.301 3.660 3.960 0.001 0.000 0.251 265 G HA3 -0.301 3.660 3.960 0.001 0.000 0.251 265 G C 0.775 175.790 174.900 0.191 0.000 1.008 265 G CA 0.669 45.858 45.100 0.148 0.000 0.724 265 G HN 1.513 nan 8.290 nan 0.000 0.514 266 V N -2.662 117.299 119.914 0.077 0.000 3.660 266 V HA 0.547 4.668 4.120 0.001 0.000 0.276 266 V C 0.419 176.521 176.094 0.013 0.000 1.317 266 V CA 1.239 63.604 62.300 0.109 0.000 1.097 266 V CB -0.158 31.674 31.823 0.016 0.000 0.863 266 V HN 0.827 nan 8.190 nan 0.000 0.438 267 D N -0.756 119.455 120.400 -0.315 0.000 2.879 267 D HA 0.215 4.855 4.640 0.001 0.000 0.346 267 D C -0.377 175.291 176.300 -1.054 0.000 1.390 267 D CA 0.301 53.722 54.000 -0.964 0.000 0.838 267 D CB 0.009 40.534 40.800 -0.458 0.000 1.416 267 D HN 0.088 nan 8.370 nan 0.000 0.493 268 D N -0.301 119.460 120.400 -1.065 0.000 2.556 268 D HA 0.104 4.745 4.640 0.001 0.000 0.237 268 D C 0.116 176.223 176.300 -0.323 0.000 1.296 268 D CA -0.232 53.418 54.000 -0.583 0.000 0.807 268 D CB 0.063 40.570 40.800 -0.489 0.000 1.084 268 D HN 0.309 nan 8.370 nan 0.000 0.510 269 V N 1.608 121.341 119.914 -0.300 0.000 2.752 269 V HA -0.082 4.038 4.120 0.001 0.000 0.306 269 V C 0.951 176.972 176.094 -0.122 0.000 1.099 269 V CA 0.688 62.892 62.300 -0.159 0.000 1.240 269 V CB 0.793 32.535 31.823 -0.135 0.000 0.887 269 V HN 0.093 nan 8.190 nan 0.000 0.499 270 K N 4.843 125.196 120.400 -0.079 0.000 2.335 270 K HA 0.379 4.699 4.320 0.001 0.000 0.195 270 K C 0.509 177.047 176.600 -0.104 0.000 1.058 270 K CA 0.947 57.184 56.287 -0.083 0.000 0.988 270 K CB 0.962 33.426 32.500 -0.060 0.000 0.880 270 K HN 0.889 nan 8.250 nan 0.000 0.513 271 G N 0.062 108.822 108.800 -0.067 0.000 2.548 271 G HA2 0.477 4.437 3.960 0.001 0.000 0.301 271 G HA3 0.477 4.437 3.960 0.001 0.000 0.301 271 G C -1.716 173.197 174.900 0.022 0.000 1.349 271 G CA -0.486 44.561 45.100 -0.089 0.000 0.792 271 G HN -0.144 nan 8.290 nan 0.000 0.481 272 V N 0.219 120.146 119.914 0.020 0.000 2.888 272 V HA 0.728 4.848 4.120 0.001 0.000 0.309 272 V C -1.091 175.075 176.094 0.121 0.000 1.114 272 V CA -0.696 61.655 62.300 0.085 0.000 0.940 272 V CB 1.676 33.582 31.823 0.138 0.000 1.021 272 V HN 0.983 nan 8.190 nan 0.000 0.426 273 F N 3.189 123.253 119.950 0.189 0.000 2.538 273 F HA 0.907 5.435 4.527 0.001 0.000 0.325 273 F C -1.313 174.742 175.800 0.425 0.000 1.066 273 F CA -1.642 56.521 58.000 0.272 0.000 0.946 273 F CB 1.587 40.669 39.000 0.137 0.000 1.199 273 F HN 0.404 nan 8.300 nan 0.000 0.473 274 F N 2.255 122.554 119.950 0.582 0.000 2.547 274 F HA 0.843 5.370 4.527 0.001 0.000 0.316 274 F C -1.493 174.507 175.800 0.333 0.000 1.121 274 F CA -1.004 57.199 58.000 0.339 0.000 0.911 274 F CB 1.720 40.810 39.000 0.150 0.000 1.179 274 F HN 0.966 nan 8.300 nan 0.000 0.443 275 A N 5.106 127.557 122.820 -0.615 0.000 2.381 275 A HA 0.558 4.878 4.320 0.001 0.000 0.299 275 A C -2.493 174.762 177.584 -0.549 0.000 1.049 275 A CA -0.423 51.359 52.037 -0.425 0.000 0.715 275 A CB 0.652 19.582 19.000 -0.117 0.000 1.222 275 A HN 0.840 nan 8.150 nan 0.000 0.428 276 W N 3.601 124.588 121.300 -0.522 0.000 2.278 276 W HA 0.687 5.348 4.660 0.001 0.000 0.317 276 W C -0.524 175.899 176.519 -0.161 0.000 1.030 276 W CA -1.237 55.908 57.345 -0.333 0.000 1.334 276 W CB 0.870 30.224 29.460 -0.178 0.000 1.215 276 W HN 0.958 nan 8.180 nan 0.000 0.405 277 A N 5.205 128.037 122.820 0.020 0.000 2.350 277 A HA 0.673 4.993 4.320 0.001 0.000 0.324 277 A C -1.203 176.428 177.584 0.078 0.000 1.118 277 A CA -0.706 51.261 52.037 -0.117 0.000 0.783 277 A CB 1.703 20.471 19.000 -0.387 0.000 1.236 277 A HN 0.617 nan 8.150 nan 0.000 0.457 278 Q N 1.034 120.876 119.800 0.070 0.000 2.333 278 Q HA 0.394 4.735 4.340 0.001 0.000 0.267 278 Q C -0.717 175.318 176.000 0.058 0.000 1.012 278 Q CA -0.610 55.189 55.803 -0.007 0.000 0.824 278 Q CB 1.422 30.028 28.738 -0.219 0.000 1.290 278 Q HN 0.688 nan 8.270 nan 0.000 0.449 279 K N 3.570 123.914 120.400 -0.094 0.000 2.316 279 K HA 0.167 4.488 4.320 0.001 0.000 0.289 279 K C 0.114 176.576 176.600 -0.230 0.000 1.070 279 K CA -0.396 55.683 56.287 -0.347 0.000 0.928 279 K CB 0.630 32.916 32.500 -0.357 0.000 1.039 279 K HN 0.548 nan 8.250 nan 0.000 0.480 280 V N 0.000 119.784 119.914 -0.217 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 280 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556