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 1p5s_1_A DATA FIRST_RESID 32 DATA SEQUENCE RETLQAYDYL CRVDEAKKWI EECLGTDLGP TSTFEQSLRN GVVLALLVQK DATA SEQUENCE FQPDKLIKIF YSNELQFRHS DNINKFLDFI HGIGLPEIFH FELTDIYEGK DATA SEQUENCE NLPKVIYCIH ALSYFLSMQD LAPPLIKSDE NLSFTDEDVS IIVRRLRQSN DATA SEQUENCE VILPNFKAL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.323 176.300 0.038 0.000 0.893 32 R CA 0.000 56.120 56.100 0.033 0.000 0.921 32 R CB 0.000 30.324 30.300 0.040 0.000 0.687 33 E N 0.454 120.674 120.200 0.032 0.000 2.106 33 E HA -0.115 4.216 4.350 -0.031 0.000 0.192 33 E C 0.826 177.456 176.600 0.050 0.000 0.984 33 E CA 1.942 58.362 56.400 0.033 0.000 0.806 33 E CB 0.200 29.913 29.700 0.021 0.000 0.750 33 E HN 0.614 nan 8.360 nan 0.000 0.458 34 T N 1.491 116.077 114.554 0.054 0.000 2.746 34 T HA -0.107 4.225 4.350 -0.031 0.000 0.267 34 T C 1.922 176.696 174.700 0.123 0.000 1.039 34 T CA 0.795 62.936 62.100 0.068 0.000 1.142 34 T CB -0.159 68.740 68.868 0.051 0.000 0.866 34 T HN 0.087 nan 8.240 nan 0.000 0.444 35 L N 0.823 122.122 121.223 0.126 0.000 2.083 35 L HA -0.129 4.193 4.340 -0.031 0.000 0.209 35 L C 2.923 179.882 176.870 0.148 0.000 1.083 35 L CA 1.360 56.301 54.840 0.168 0.000 0.752 35 L CB -0.547 41.579 42.059 0.111 0.000 0.899 35 L HN 0.339 nan 8.230 nan 0.000 0.433 36 Q N 0.170 120.031 119.800 0.103 0.000 2.079 36 Q HA -0.210 4.111 4.340 -0.031 0.000 0.200 36 Q C 2.268 178.341 176.000 0.121 0.000 0.974 36 Q CA 1.659 57.515 55.803 0.088 0.000 0.840 36 Q CB -0.031 28.740 28.738 0.055 0.000 0.898 36 Q HN 0.495 nan 8.270 nan 0.000 0.430 37 A N 0.308 123.202 122.820 0.124 0.000 1.902 37 A HA -0.207 4.095 4.320 -0.031 0.000 0.217 37 A C 1.968 179.657 177.584 0.175 0.000 1.181 37 A CA 1.300 53.416 52.037 0.131 0.000 0.623 37 A CB -1.061 17.989 19.000 0.084 0.000 0.818 37 A HN 0.662 nan 8.150 nan 0.000 0.443 38 Y N 1.506 121.831 120.300 0.041 0.000 2.128 38 Y HA -0.217 4.314 4.550 -0.031 0.000 0.284 38 Y C 1.933 177.862 175.900 0.048 0.000 1.154 38 Y CA 1.724 59.862 58.100 0.064 0.000 1.149 38 Y CB -0.835 37.682 38.460 0.096 0.000 0.976 38 Y HN 0.386 nan 8.280 nan 0.000 0.505 39 D N -0.943 119.529 120.400 0.120 0.000 2.103 39 D HA -0.259 4.362 4.640 -0.031 0.000 0.190 39 D C 2.123 178.412 176.300 -0.018 0.000 0.997 39 D CA 1.913 55.905 54.000 -0.014 0.000 0.833 39 D CB -1.033 39.773 40.800 0.009 0.000 0.961 39 D HN 0.444 nan 8.370 nan 0.000 0.447 40 Y N 1.268 121.520 120.300 -0.080 0.000 2.165 40 Y HA -0.138 4.393 4.550 -0.032 0.000 0.286 40 Y C 2.252 178.053 175.900 -0.166 0.000 1.155 40 Y CA 1.106 59.122 58.100 -0.139 0.000 1.164 40 Y CB -0.500 37.927 38.460 -0.055 0.000 0.978 40 Y HN -0.050 nan 8.280 nan 0.000 0.513 41 L N -1.467 119.584 121.223 -0.286 0.000 2.127 41 L HA -0.321 4.001 4.340 -0.031 0.000 0.211 41 L C 2.525 179.159 176.870 -0.393 0.000 1.089 41 L CA 1.292 55.789 54.840 -0.572 0.000 0.757 41 L CB -0.724 40.722 42.059 -1.022 0.000 0.899 41 L HN 0.356 nan 8.230 nan 0.000 0.434 42 C N -0.734 118.509 119.300 -0.095 0.000 2.450 42 C HA -0.065 4.377 4.460 -0.031 0.000 0.279 42 C C 2.860 177.804 174.990 -0.077 0.000 1.335 42 C CA 0.187 59.251 59.018 0.076 0.000 1.749 42 C CB -0.835 26.946 27.740 0.069 0.000 1.963 42 C HN 0.446 nan 8.230 nan 0.000 0.501 43 R N 0.677 120.999 120.500 -0.297 0.000 2.075 43 R HA -0.043 4.278 4.340 -0.031 0.000 0.232 43 R C 2.093 178.311 176.300 -0.136 0.000 1.126 43 R CA 1.010 56.876 56.100 -0.390 0.000 0.963 43 R CB -1.297 28.277 30.300 -1.211 0.000 0.858 43 R HN 0.427 nan 8.270 nan 0.000 0.435 44 V N 1.424 121.136 119.914 -0.336 0.000 2.343 44 V HA -0.239 3.863 4.120 -0.031 0.000 0.247 44 V C 1.993 178.080 176.094 -0.012 0.000 1.051 44 V CA 2.138 64.353 62.300 -0.140 0.000 1.036 44 V CB -0.581 31.064 31.823 -0.296 0.000 0.654 44 V HN 0.269 nan 8.190 nan 0.000 0.451 45 D N -0.269 120.110 120.400 -0.034 0.000 2.144 45 D HA -0.189 4.432 4.640 -0.031 0.000 0.199 45 D C 2.148 178.449 176.300 0.002 0.000 0.984 45 D CA 1.354 55.364 54.000 0.018 0.000 0.834 45 D CB 0.026 40.941 40.800 0.192 0.000 0.955 45 D HN 0.557 nan 8.370 nan 0.000 0.465 46 E N -0.192 120.033 120.200 0.042 0.000 2.072 46 E HA -0.127 4.205 4.350 -0.031 0.000 0.191 46 E C 2.101 178.716 176.600 0.026 0.000 0.985 46 E CA 0.924 57.342 56.400 0.029 0.000 0.801 46 E CB -0.107 29.608 29.700 0.026 0.000 0.750 46 E HN 0.339 nan 8.360 nan 0.000 0.452 47 A N 1.607 124.487 122.820 0.101 0.000 1.898 47 A HA -0.221 4.081 4.320 -0.031 0.000 0.216 47 A C 2.060 179.756 177.584 0.188 0.000 1.181 47 A CA 1.509 53.669 52.037 0.205 0.000 0.620 47 A CB -0.353 18.906 19.000 0.432 0.000 0.819 47 A HN 0.052 nan 8.150 nan 0.000 0.442 48 K N -0.042 120.272 120.400 -0.142 0.000 2.009 48 K HA -0.185 4.116 4.320 -0.031 0.000 0.210 48 K C 2.039 178.474 176.600 -0.276 0.000 1.049 48 K CA 1.829 57.691 56.287 -0.707 0.000 0.929 48 K CB -0.218 31.612 32.500 -1.117 0.000 0.714 48 K HN 0.419 nan 8.250 nan 0.000 0.440 49 K N -0.608 119.715 120.400 -0.129 0.000 2.097 49 K HA -0.201 4.100 4.320 -0.031 0.000 0.206 49 K C 1.849 178.467 176.600 0.031 0.000 1.049 49 K CA 1.629 57.886 56.287 -0.049 0.000 0.933 49 K CB -0.268 32.225 32.500 -0.012 0.000 0.717 49 K HN 0.332 nan 8.250 nan 0.000 0.442 50 W N 1.581 122.845 121.300 -0.060 0.000 2.379 50 W HA -0.112 4.528 4.660 -0.033 0.000 0.307 50 W C 1.492 178.027 176.519 0.026 0.000 1.200 50 W CA 1.218 58.557 57.345 -0.011 0.000 1.297 50 W CB -0.174 29.283 29.460 -0.005 0.000 1.140 50 W HN -0.096 nan 8.180 nan 0.000 0.507 51 I N 0.492 121.075 120.570 0.021 0.000 2.394 51 I HA -0.245 3.906 4.170 -0.031 0.000 0.251 51 I C 2.216 178.223 176.117 -0.183 0.000 1.136 51 I CA 1.490 62.700 61.300 -0.150 0.000 1.425 51 I CB -0.572 37.526 38.000 0.164 0.000 1.079 51 I HN 0.057 nan 8.210 nan 0.000 0.425 52 E N 0.650 120.772 120.200 -0.130 0.000 2.077 52 E HA -0.284 4.048 4.350 -0.031 0.000 0.193 52 E C 2.070 178.580 176.600 -0.150 0.000 0.989 52 E CA 1.307 57.632 56.400 -0.125 0.000 0.800 52 E CB -0.129 29.503 29.700 -0.114 0.000 0.746 52 E HN 0.488 nan 8.360 nan 0.000 0.452 53 E N 0.504 120.599 120.200 -0.175 0.000 2.106 53 E HA -0.177 4.154 4.350 -0.031 0.000 0.192 53 E C 2.048 178.500 176.600 -0.247 0.000 0.984 53 E CA 1.054 57.348 56.400 -0.176 0.000 0.806 53 E CB -0.011 29.602 29.700 -0.145 0.000 0.750 53 E HN 0.240 nan 8.360 nan 0.000 0.458 54 C N 0.511 119.575 119.300 -0.393 0.000 2.446 54 C HA 0.002 4.444 4.460 -0.031 0.000 0.277 54 C C 2.542 177.349 174.990 -0.305 0.000 1.275 54 C CA 0.386 59.150 59.018 -0.423 0.000 1.727 54 C CB -0.747 26.595 27.740 -0.663 0.000 2.010 54 C HN 0.464 nan 8.230 nan 0.000 0.486 55 L N 0.443 121.517 121.223 -0.249 0.000 2.558 55 L HA 0.175 4.497 4.340 -0.031 0.000 0.225 55 L C 1.884 178.663 176.870 -0.151 0.000 1.128 55 L CA 0.913 55.640 54.840 -0.188 0.000 0.868 55 L CB -0.747 41.228 42.059 -0.141 0.000 1.006 55 L HN 0.539 nan 8.230 nan 0.000 0.454 56 G N 1.470 110.181 108.800 -0.148 0.000 2.225 56 G HA2 -0.296 3.646 3.960 -0.031 0.000 0.267 56 G HA3 -0.296 3.646 3.960 -0.031 0.000 0.267 56 G C 0.288 175.131 174.900 -0.094 0.000 1.024 56 G CA 0.686 45.717 45.100 -0.115 0.000 0.784 56 G HN 0.446 nan 8.290 nan 0.000 0.507 57 T N -3.118 111.381 114.554 -0.092 0.000 2.883 57 T HA 0.604 4.936 4.350 -0.031 0.000 0.296 57 T C -0.996 173.665 174.700 -0.065 0.000 1.117 57 T CA -0.479 61.577 62.100 -0.074 0.000 1.006 57 T CB 2.713 71.537 68.868 -0.073 0.000 1.191 57 T HN 0.066 nan 8.240 nan 0.000 0.508 58 D N 0.529 120.898 120.400 -0.052 0.000 2.308 58 D HA 0.243 4.865 4.640 -0.031 0.000 0.251 58 D C -0.035 176.248 176.300 -0.030 0.000 1.127 58 D CA -0.363 53.610 54.000 -0.045 0.000 0.876 58 D CB 0.814 41.594 40.800 -0.035 0.000 1.176 58 D HN 0.546 nan 8.370 nan 0.000 0.446 59 L N 3.395 124.599 121.223 -0.032 0.000 3.202 59 L HA 0.324 4.646 4.340 -0.031 0.000 0.278 59 L C 1.105 178.007 176.870 0.053 0.000 1.268 59 L CA -0.313 54.541 54.840 0.023 0.000 1.034 59 L CB 0.111 42.203 42.059 0.055 0.000 1.407 59 L HN 0.668 nan 8.230 nan 0.000 0.581 60 G N 0.907 109.721 108.800 0.023 0.000 2.782 60 G HA2 -0.197 3.744 3.960 -0.031 0.000 0.228 60 G HA3 -0.197 3.744 3.960 -0.031 0.000 0.228 60 G C -2.805 172.116 174.900 0.035 0.000 1.372 60 G CA -1.129 43.996 45.100 0.043 0.000 0.862 60 G HN 0.102 nan 8.290 nan 0.000 0.547 61 P HA 0.322 nan 4.420 nan 0.000 0.271 61 P C 1.135 178.487 177.300 0.087 0.000 1.218 61 P CA 0.342 63.481 63.100 0.065 0.000 0.780 61 P CB 0.635 32.377 31.700 0.068 0.000 0.901 62 T N 0.372 114.975 114.554 0.082 0.000 2.821 62 T HA -0.140 4.192 4.350 -0.031 0.000 0.267 62 T C 1.779 176.524 174.700 0.075 0.000 1.046 62 T CA 2.024 64.168 62.100 0.072 0.000 1.139 62 T CB -0.659 68.264 68.868 0.092 0.000 0.871 62 T HN 0.595 nan 8.240 nan 0.000 0.454 63 S N 1.559 117.290 115.700 0.052 0.000 2.440 63 S HA -0.116 4.336 4.470 -0.031 0.000 0.238 63 S C 1.882 176.517 174.600 0.059 0.000 1.010 63 S CA 1.502 59.718 58.200 0.026 0.000 0.972 63 S CB -0.706 62.511 63.200 0.030 0.000 0.774 63 S HN 0.673 nan 8.310 nan 0.000 0.501 64 T N -3.140 111.470 114.554 0.094 0.000 3.084 64 T HA 0.341 4.672 4.350 -0.031 0.000 0.270 64 T C 0.868 175.648 174.700 0.133 0.000 1.008 64 T CA -0.442 61.711 62.100 0.089 0.000 0.900 64 T CB -0.447 68.463 68.868 0.071 0.000 1.084 64 T HN 0.186 nan 8.240 nan 0.000 0.538 65 F N 3.117 123.068 119.950 0.002 0.000 2.102 65 F HA 0.052 4.564 4.527 -0.025 0.000 0.298 65 F C 1.978 177.780 175.800 0.003 0.000 1.105 65 F CA 1.412 59.415 58.000 0.004 0.000 1.239 65 F CB -0.342 38.661 39.000 0.004 0.000 0.991 65 F HN 0.222 nan 8.300 nan 0.000 0.474 66 E N -0.430 119.714 120.200 -0.093 0.000 2.038 66 E HA -0.271 4.061 4.350 -0.031 0.000 0.195 66 E C 2.176 178.667 176.600 -0.182 0.000 1.000 66 E CA 1.514 57.802 56.400 -0.188 0.000 0.803 66 E CB -0.330 29.363 29.700 -0.011 0.000 0.750 66 E HN 0.434 nan 8.360 nan 0.000 0.448 67 Q N 0.177 119.926 119.800 -0.085 0.000 2.170 67 Q HA -0.117 4.204 4.340 -0.031 0.000 0.203 67 Q C 2.356 178.307 176.000 -0.082 0.000 0.976 67 Q CA 1.546 57.311 55.803 -0.064 0.000 0.858 67 Q CB -0.302 28.425 28.738 -0.019 0.000 0.907 67 Q HN 0.294 nan 8.270 nan 0.000 0.433 68 S N -0.427 115.217 115.700 -0.094 0.000 2.555 68 S HA 0.010 4.462 4.470 -0.031 0.000 0.230 68 S C 1.797 176.305 174.600 -0.154 0.000 0.978 68 S CA 0.304 58.458 58.200 -0.076 0.000 0.934 68 S CB -0.182 63.021 63.200 0.004 0.000 0.766 68 S HN 0.301 nan 8.310 nan 0.000 0.533 69 L N 0.262 121.324 121.223 -0.269 0.000 2.477 69 L HA 0.251 4.572 4.340 -0.031 0.000 0.220 69 L C 2.749 179.513 176.870 -0.177 0.000 1.106 69 L CA 0.067 54.737 54.840 -0.284 0.000 0.851 69 L CB -0.275 41.518 42.059 -0.443 0.000 0.994 69 L HN 0.226 nan 8.230 nan 0.000 0.462 70 R N 1.313 121.729 120.500 -0.139 0.000 2.200 70 R HA -0.159 4.162 4.340 -0.031 0.000 0.234 70 R C 1.570 177.780 176.300 -0.149 0.000 1.127 70 R CA 1.579 57.636 56.100 -0.071 0.000 0.989 70 R CB -0.472 29.813 30.300 -0.025 0.000 0.869 70 R HN 0.556 nan 8.270 nan 0.000 0.459 71 N N -0.455 118.074 118.700 -0.284 0.000 2.398 71 N HA -0.008 4.714 4.740 -0.031 0.000 0.188 71 N C 1.148 176.620 175.510 -0.062 0.000 1.122 71 N CA 0.969 53.684 53.050 -0.558 0.000 0.866 71 N CB 0.308 38.654 38.487 -0.236 0.000 0.970 71 N HN 0.235 nan 8.380 nan 0.000 0.462 72 G N -0.596 108.200 108.800 -0.007 0.000 2.205 72 G HA2 -0.355 3.586 3.960 -0.031 0.000 0.261 72 G HA3 -0.355 3.586 3.960 -0.031 0.000 0.261 72 G C 0.916 175.857 174.900 0.068 0.000 0.980 72 G CA 0.549 45.692 45.100 0.072 0.000 0.632 72 G HN 0.274 nan 8.290 nan 0.000 0.533 73 V N 0.560 120.511 119.914 0.061 0.000 2.233 73 V HA -0.249 3.853 4.120 -0.031 0.000 0.247 73 V C 2.903 178.995 176.094 -0.003 0.000 1.050 73 V CA 2.414 64.734 62.300 0.035 0.000 1.010 73 V CB -0.994 30.842 31.823 0.020 0.000 0.637 73 V HN 0.368 nan 8.190 nan 0.000 0.444 74 V N -0.215 119.688 119.914 -0.018 0.000 2.332 74 V HA -0.262 3.840 4.120 -0.031 0.000 0.248 74 V C 2.321 178.415 176.094 -0.000 0.000 1.055 74 V CA 2.054 64.347 62.300 -0.013 0.000 1.038 74 V CB -0.576 31.251 31.823 0.007 0.000 0.651 74 V HN 0.447 nan 8.190 nan 0.000 0.450 75 L N -0.058 121.144 121.223 -0.035 0.000 2.093 75 L HA -0.128 4.193 4.340 -0.031 0.000 0.208 75 L C 2.699 179.671 176.870 0.170 0.000 1.085 75 L CA 1.449 56.264 54.840 -0.041 0.000 0.755 75 L CB -0.783 41.095 42.059 -0.302 0.000 0.904 75 L HN 0.366 nan 8.230 nan 0.000 0.435 76 A N 0.055 122.941 122.820 0.111 0.000 1.930 76 A HA -0.129 4.172 4.320 -0.031 0.000 0.217 76 A C 2.250 179.849 177.584 0.025 0.000 1.175 76 A CA 1.200 53.292 52.037 0.091 0.000 0.627 76 A CB -0.553 18.475 19.000 0.047 0.000 0.815 76 A HN 0.351 nan 8.150 nan 0.000 0.443 77 L N -0.699 120.523 121.223 -0.002 0.000 2.093 77 L HA -0.136 4.185 4.340 -0.031 0.000 0.208 77 L C 2.533 179.360 176.870 -0.072 0.000 1.085 77 L CA 0.728 55.535 54.840 -0.056 0.000 0.755 77 L CB -0.421 41.593 42.059 -0.075 0.000 0.904 77 L HN 0.391 nan 8.230 nan 0.000 0.435 78 L N -0.849 120.381 121.223 0.013 0.000 2.012 78 L HA -0.232 4.090 4.340 -0.031 0.000 0.210 78 L C 2.545 179.413 176.870 -0.002 0.000 1.073 78 L CA 1.159 56.036 54.840 0.062 0.000 0.748 78 L CB -0.389 41.871 42.059 0.336 0.000 0.891 78 L HN 0.091 nan 8.230 nan 0.000 0.431 79 V N -0.458 119.431 119.914 -0.041 0.000 2.233 79 V HA -0.358 3.744 4.120 -0.031 0.000 0.247 79 V C 2.417 178.352 176.094 -0.266 0.000 1.050 79 V CA 2.104 64.194 62.300 -0.349 0.000 1.010 79 V CB -0.657 31.046 31.823 -0.199 0.000 0.637 79 V HN 0.470 nan 8.190 nan 0.000 0.444 80 Q N 0.877 120.580 119.800 -0.161 0.000 2.096 80 Q HA -0.287 4.034 4.340 -0.031 0.000 0.208 80 Q C 2.217 178.103 176.000 -0.189 0.000 0.993 80 Q CA 2.515 58.233 55.803 -0.141 0.000 0.862 80 Q CB -0.579 28.090 28.738 -0.116 0.000 0.915 80 Q HN 0.623 nan 8.270 nan 0.000 0.416 81 K N -1.056 119.166 120.400 -0.297 0.000 2.074 81 K HA -0.171 4.131 4.320 -0.031 0.000 0.209 81 K C 1.451 177.764 176.600 -0.479 0.000 1.048 81 K CA 1.703 57.715 56.287 -0.458 0.000 0.926 81 K CB -0.294 31.774 32.500 -0.720 0.000 0.713 81 K HN 0.344 nan 8.250 nan 0.000 0.444 82 F N 0.445 120.310 119.950 -0.141 0.000 2.797 82 F HA 0.110 4.618 4.527 -0.032 0.000 0.302 82 F C 0.639 176.430 175.800 -0.016 0.000 1.130 82 F CA 0.133 58.098 58.000 -0.059 0.000 1.387 82 F CB 0.481 39.465 39.000 -0.026 0.000 1.107 82 F HN -0.032 nan 8.300 nan 0.000 0.577 83 Q N 1.173 120.999 119.800 0.043 0.000 2.928 83 Q HA 0.147 4.469 4.340 -0.031 0.000 0.353 83 Q C -1.917 174.086 176.000 0.005 0.000 0.870 83 Q CA -1.374 54.464 55.803 0.058 0.000 0.963 83 Q CB 0.845 29.615 28.738 0.053 0.000 1.419 83 Q HN 0.079 nan 8.270 nan 0.000 0.396 84 P HA -0.166 nan 4.420 nan 0.000 0.230 84 P C 0.434 177.729 177.300 -0.009 0.000 1.158 84 P CA 1.164 64.249 63.100 -0.024 0.000 0.769 84 P CB 0.322 32.005 31.700 -0.028 0.000 0.807 85 D N -1.444 118.962 120.400 0.010 0.000 2.339 85 D HA 0.015 4.636 4.640 -0.031 0.000 0.217 85 D C 0.326 176.633 176.300 0.011 0.000 1.050 85 D CA 0.339 54.346 54.000 0.012 0.000 0.856 85 D CB 0.122 40.937 40.800 0.024 0.000 0.922 85 D HN 0.043 nan 8.370 nan 0.000 0.518 86 K N 0.785 121.190 120.400 0.008 0.000 2.324 86 K HA 0.355 4.657 4.320 -0.031 0.000 0.253 86 K C -0.827 175.766 176.600 -0.012 0.000 0.932 86 K CA -1.104 55.186 56.287 0.005 0.000 0.799 86 K CB 2.762 35.273 32.500 0.019 0.000 1.154 86 K HN 0.024 nan 8.250 nan 0.000 0.425 87 L N 3.894 125.109 121.223 -0.014 0.000 2.265 87 L HA 0.419 4.741 4.340 -0.031 0.000 0.288 87 L C -0.683 176.164 176.870 -0.038 0.000 1.058 87 L CA -0.042 54.781 54.840 -0.028 0.000 0.809 87 L CB 0.311 42.356 42.059 -0.023 0.000 1.179 87 L HN 0.506 nan 8.230 nan 0.000 0.429 88 I N 6.079 126.612 120.570 -0.060 0.000 2.354 88 I HA 0.276 4.428 4.170 -0.031 0.000 0.286 88 I C -0.146 175.880 176.117 -0.151 0.000 1.007 88 I CA -0.881 60.368 61.300 -0.084 0.000 1.167 88 I CB 0.837 38.793 38.000 -0.074 0.000 1.320 88 I HN 0.410 nan 8.210 nan 0.000 0.458 89 K N 7.627 127.902 120.400 -0.208 0.000 2.402 89 K HA 0.358 4.659 4.320 -0.031 0.000 0.285 89 K C -0.389 175.782 176.600 -0.716 0.000 1.054 89 K CA 0.226 56.270 56.287 -0.406 0.000 1.001 89 K CB 0.598 32.887 32.500 -0.352 0.000 0.946 89 K HN 0.552 nan 8.250 nan 0.000 0.473 90 I N 4.358 124.557 120.570 -0.618 0.000 2.404 90 I HA 0.335 4.487 4.170 -0.031 0.000 0.293 90 I C -0.232 175.476 176.117 -0.682 0.000 0.992 90 I CA -0.913 60.070 61.300 -0.528 0.000 1.149 90 I CB 0.865 38.801 38.000 -0.108 0.000 1.315 90 I HN 0.289 nan 8.210 nan 0.000 0.446 91 F N 5.767 125.590 119.950 -0.211 0.000 2.436 91 F HA 0.370 4.879 4.527 -0.031 0.000 0.340 91 F C 0.046 175.267 175.800 -0.965 0.000 1.113 91 F CA -0.540 57.131 58.000 -0.548 0.000 1.022 91 F CB 1.035 39.858 39.000 -0.296 0.000 1.128 91 F HN 0.448 nan 8.300 nan 0.000 0.466 92 Y N 0.091 119.928 120.300 -0.772 0.000 2.998 92 Y HA 0.255 4.785 4.550 -0.033 0.000 0.264 92 Y C 0.114 175.778 175.900 -0.392 0.000 1.092 92 Y CA -1.091 56.432 58.100 -0.963 0.000 1.247 92 Y CB -1.003 37.223 38.460 -0.390 0.000 1.283 92 Y HN 0.421 nan 8.280 nan 0.000 0.605 93 S N 2.899 118.385 115.700 -0.356 0.000 2.573 93 S HA -0.050 4.402 4.470 -0.031 0.000 0.297 93 S C 1.013 175.754 174.600 0.236 0.000 1.280 93 S CA 0.793 58.997 58.200 0.007 0.000 1.061 93 S CB 0.250 63.481 63.200 0.053 0.000 0.812 93 S HN 0.723 nan 8.310 nan 0.000 0.500 94 N N 2.982 121.789 118.700 0.178 0.000 2.204 94 N HA 0.154 4.876 4.740 -0.031 0.000 0.219 94 N C 0.335 175.921 175.510 0.126 0.000 1.151 94 N CA -0.277 52.882 53.050 0.181 0.000 0.867 94 N CB 0.368 38.946 38.487 0.153 0.000 1.043 94 N HN 0.594 nan 8.380 nan 0.000 0.516 95 E N -0.210 120.056 120.200 0.110 0.000 2.413 95 E HA 0.242 4.573 4.350 -0.031 0.000 0.203 95 E C -0.458 176.184 176.600 0.071 0.000 0.957 95 E CA 0.049 56.494 56.400 0.074 0.000 0.950 95 E CB 0.927 30.659 29.700 0.053 0.000 0.957 95 E HN 0.220 nan 8.360 nan 0.000 0.497 96 L N 0.996 122.278 121.223 0.098 0.000 2.506 96 L HA 0.228 4.549 4.340 -0.031 0.000 0.257 96 L C -1.055 175.896 176.870 0.135 0.000 0.964 96 L CA -0.475 54.414 54.840 0.082 0.000 0.836 96 L CB 2.106 44.196 42.059 0.053 0.000 1.384 96 L HN -0.197 nan 8.230 nan 0.000 0.410 97 Q N 3.056 122.894 119.800 0.064 0.000 2.300 97 Q HA 0.351 4.673 4.340 -0.031 0.000 0.280 97 Q C -1.087 174.946 176.000 0.055 0.000 1.033 97 Q CA 0.326 56.127 55.803 -0.002 0.000 0.903 97 Q CB 0.446 29.137 28.738 -0.078 0.000 1.195 97 Q HN 0.447 nan 8.270 nan 0.000 0.386 98 F N -1.001 118.985 119.950 0.061 0.000 2.497 98 F HA 0.550 5.069 4.527 -0.013 0.000 0.331 98 F C -0.025 175.831 175.800 0.095 0.000 1.060 98 F CA -1.598 56.423 58.000 0.036 0.000 0.989 98 F CB 0.865 39.918 39.000 0.089 0.000 1.245 98 F HN 0.281 nan 8.300 nan 0.000 0.486 99 R N 1.443 122.081 120.500 0.230 0.000 2.248 99 R HA 0.122 4.444 4.340 -0.031 0.000 0.337 99 R C 0.568 177.092 176.300 0.373 0.000 1.085 99 R CA -0.235 55.958 56.100 0.154 0.000 0.934 99 R CB -0.120 30.208 30.300 0.047 0.000 1.034 99 R HN 0.809 nan 8.270 nan 0.000 0.465 100 H N 1.252 120.416 119.070 0.157 0.000 2.289 100 H HA -0.216 4.332 4.556 -0.014 0.000 0.294 100 H C 2.123 177.550 175.328 0.165 0.000 1.095 100 H CA 2.412 58.606 56.048 0.243 0.000 1.256 100 H CB -0.203 29.759 29.762 0.332 0.000 1.359 100 H HN 0.702 nan 8.280 nan 0.000 0.487 101 S N 0.311 116.076 115.700 0.107 0.000 2.420 101 S HA -0.196 4.256 4.470 -0.031 0.000 0.237 101 S C 1.715 176.394 174.600 0.131 0.000 1.023 101 S CA 1.566 59.786 58.200 0.034 0.000 0.991 101 S CB -0.154 62.966 63.200 -0.133 0.000 0.792 101 S HN 0.335 nan 8.310 nan 0.000 0.488 102 D N 2.178 122.695 120.400 0.195 0.000 2.117 102 D HA -0.050 4.571 4.640 -0.031 0.000 0.197 102 D C 1.853 178.305 176.300 0.253 0.000 0.987 102 D CA 1.115 55.268 54.000 0.254 0.000 0.829 102 D CB -0.457 40.580 40.800 0.395 0.000 0.961 102 D HN 0.451 nan 8.370 nan 0.000 0.460 103 N N 0.600 119.469 118.700 0.282 0.000 2.250 103 N HA -0.063 4.658 4.740 -0.031 0.000 0.181 103 N C 1.966 177.597 175.510 0.200 0.000 1.017 103 N CA 0.295 53.468 53.050 0.203 0.000 0.866 103 N CB -0.044 38.565 38.487 0.204 0.000 0.985 103 N HN 0.193 nan 8.380 nan 0.000 0.429 104 I N 1.999 122.702 120.570 0.222 0.000 2.226 104 I HA -0.194 3.958 4.170 -0.031 0.000 0.245 104 I C 1.520 177.777 176.117 0.233 0.000 1.100 104 I CA 1.080 62.535 61.300 0.259 0.000 1.374 104 I CB -1.151 37.012 38.000 0.271 0.000 1.057 104 I HN 0.116 nan 8.210 nan 0.000 0.413 105 N N 1.155 119.949 118.700 0.158 0.000 2.364 105 N HA -0.142 4.579 4.740 -0.031 0.000 0.183 105 N C 1.674 177.231 175.510 0.079 0.000 1.022 105 N CA 0.751 53.855 53.050 0.089 0.000 0.883 105 N CB -0.121 38.408 38.487 0.070 0.000 0.965 105 N HN 0.383 nan 8.380 nan 0.000 0.438 106 K N 0.368 120.843 120.400 0.124 0.000 2.097 106 K HA -0.079 4.223 4.320 -0.031 0.000 0.206 106 K C 1.844 178.535 176.600 0.151 0.000 1.049 106 K CA 0.534 56.888 56.287 0.112 0.000 0.933 106 K CB -0.599 31.961 32.500 0.100 0.000 0.717 106 K HN 0.204 nan 8.250 nan 0.000 0.442 107 F N 1.926 121.916 119.950 0.067 0.000 2.128 107 F HA -0.074 4.435 4.527 -0.031 0.000 0.295 107 F C 2.030 177.819 175.800 -0.018 0.000 1.100 107 F CA 0.967 59.028 58.000 0.103 0.000 1.260 107 F CB -0.223 38.881 39.000 0.173 0.000 1.009 107 F HN -0.153 nan 8.300 nan 0.000 0.476 108 L N -0.087 121.073 121.223 -0.105 0.000 2.012 108 L HA -0.249 4.072 4.340 -0.031 0.000 0.210 108 L C 2.178 178.652 176.870 -0.661 0.000 1.073 108 L CA 1.565 56.088 54.840 -0.528 0.000 0.748 108 L CB -0.990 40.815 42.059 -0.423 0.000 0.891 108 L HN 0.070 nan 8.230 nan 0.000 0.431 109 D N -0.188 120.028 120.400 -0.307 0.000 2.158 109 D HA -0.238 4.383 4.640 -0.031 0.000 0.197 109 D C 1.898 178.110 176.300 -0.146 0.000 0.995 109 D CA 1.334 55.222 54.000 -0.188 0.000 0.846 109 D CB -0.238 40.537 40.800 -0.040 0.000 0.941 109 D HN 0.244 nan 8.370 nan 0.000 0.456 110 F N 1.705 121.486 119.950 -0.282 0.000 2.146 110 F HA -0.071 4.437 4.527 -0.032 0.000 0.298 110 F C 2.143 177.750 175.800 -0.322 0.000 1.096 110 F CA 0.904 58.755 58.000 -0.249 0.000 1.275 110 F CB -0.252 38.613 39.000 -0.226 0.000 1.008 110 F HN -0.047 nan 8.300 nan 0.000 0.480 111 I N -2.629 117.563 120.570 -0.630 0.000 2.761 111 I HA -0.124 4.028 4.170 -0.031 0.000 0.261 111 I C 1.814 177.669 176.117 -0.436 0.000 1.198 111 I CA 1.400 62.282 61.300 -0.697 0.000 1.482 111 I CB -1.019 36.476 38.000 -0.842 0.000 1.100 111 I HN 0.193 nan 8.210 nan 0.000 0.445 112 H N 1.261 120.048 119.070 -0.471 0.000 2.431 112 H HA 0.147 4.684 4.556 -0.031 0.000 0.295 112 H C 2.500 177.700 175.328 -0.213 0.000 1.038 112 H CA 0.541 56.431 56.048 -0.264 0.000 1.360 112 H CB 0.194 29.843 29.762 -0.189 0.000 1.433 112 H HN 0.461 nan 8.280 nan 0.000 0.536 113 G N 1.765 110.495 108.800 -0.116 0.000 2.422 113 G HA2 -0.179 3.762 3.960 -0.031 0.000 0.218 113 G HA3 -0.179 3.762 3.960 -0.031 0.000 0.218 113 G C 1.531 176.331 174.900 -0.167 0.000 1.140 113 G CA 0.782 45.813 45.100 -0.115 0.000 0.775 113 G HN 0.500 nan 8.290 nan 0.000 0.545 114 I N -2.211 118.173 120.570 -0.309 0.000 3.749 114 I HA 0.436 4.588 4.170 -0.031 0.000 0.314 114 I C 1.411 177.390 176.117 -0.230 0.000 1.267 114 I CA 0.244 61.379 61.300 -0.276 0.000 1.169 114 I CB -0.309 37.442 38.000 -0.416 0.000 1.009 114 I HN 0.140 nan 8.210 nan 0.000 0.444 115 G N 2.157 110.849 108.800 -0.180 0.000 2.198 115 G HA2 -0.247 3.694 3.960 -0.031 0.000 0.260 115 G HA3 -0.247 3.694 3.960 -0.031 0.000 0.260 115 G C -0.006 174.787 174.900 -0.179 0.000 1.025 115 G CA 0.064 45.079 45.100 -0.141 0.000 0.769 115 G HN 0.455 nan 8.290 nan 0.000 0.507 116 L N 0.315 121.427 121.223 -0.185 0.000 2.371 116 L HA 0.362 4.684 4.340 -0.031 0.000 0.272 116 L C -1.535 175.304 176.870 -0.052 0.000 1.124 116 L CA -2.123 52.633 54.840 -0.140 0.000 0.816 116 L CB 0.851 42.863 42.059 -0.079 0.000 1.129 116 L HN -0.098 nan 8.230 nan 0.000 0.448 117 P HA -0.045 nan 4.420 nan 0.000 0.265 117 P C 0.205 177.108 177.300 -0.662 0.000 1.187 117 P CA -0.036 62.827 63.100 -0.395 0.000 0.766 117 P CB 0.459 31.811 31.700 -0.579 0.000 0.820 118 E N 2.888 122.798 120.200 -0.485 0.000 2.209 118 E HA -0.169 4.163 4.350 -0.031 0.000 0.196 118 E C 1.706 178.051 176.600 -0.426 0.000 0.993 118 E CA 1.189 57.335 56.400 -0.422 0.000 0.819 118 E CB -0.607 28.962 29.700 -0.219 0.000 0.745 118 E HN 0.606 nan 8.360 nan 0.000 0.477 119 I N -2.617 117.668 120.570 -0.475 0.000 2.567 119 I HA -0.171 3.981 4.170 -0.031 0.000 0.257 119 I C 1.969 177.984 176.117 -0.169 0.000 1.184 119 I CA 1.321 62.409 61.300 -0.353 0.000 1.451 119 I CB -0.641 37.073 38.000 -0.477 0.000 1.089 119 I HN -0.125 nan 8.210 nan 0.000 0.441 120 F N 0.493 120.292 119.950 -0.251 0.000 2.789 120 F HA 0.139 4.646 4.527 -0.032 0.000 0.300 120 F C 1.376 177.201 175.800 0.043 0.000 1.132 120 F CA -0.501 57.412 58.000 -0.144 0.000 1.404 120 F CB -0.108 38.746 39.000 -0.244 0.000 1.114 120 F HN 0.158 nan 8.300 nan 0.000 0.584 121 H N -0.222 119.008 119.070 0.267 0.000 2.760 121 H HA 0.450 4.988 4.556 -0.031 0.000 0.301 121 H C -0.398 175.110 175.328 0.301 0.000 1.498 121 H CA -1.091 55.088 56.048 0.218 0.000 1.525 121 H CB 0.370 30.194 29.762 0.104 0.000 1.771 121 H HN -0.040 nan 8.280 nan 0.000 0.827 122 F N -1.876 118.322 119.950 0.414 0.000 2.640 122 F HA 0.659 5.166 4.527 -0.033 0.000 0.324 122 F C -0.487 175.466 175.800 0.254 0.000 1.077 122 F CA -1.145 57.026 58.000 0.284 0.000 0.965 122 F CB 1.145 40.297 39.000 0.254 0.000 1.351 122 F HN 0.308 nan 8.300 nan 0.000 0.487 123 E N 0.947 121.443 120.200 0.493 0.000 2.222 123 E HA 0.315 4.646 4.350 -0.031 0.000 0.267 123 E C 0.448 177.318 176.600 0.450 0.000 0.963 123 E CA -0.952 55.647 56.400 0.332 0.000 0.837 123 E CB 2.440 32.274 29.700 0.223 0.000 1.183 123 E HN 0.755 nan 8.360 nan 0.000 0.403 124 L N 1.862 123.268 121.223 0.305 0.000 2.010 124 L HA -0.278 4.044 4.340 -0.031 0.000 0.219 124 L C 1.962 179.019 176.870 0.311 0.000 1.077 124 L CA 2.396 57.417 54.840 0.303 0.000 0.773 124 L CB -0.936 41.225 42.059 0.170 0.000 0.892 124 L HN 0.681 nan 8.230 nan 0.000 0.436 125 T N -0.429 114.274 114.554 0.248 0.000 2.699 125 T HA -0.202 4.130 4.350 -0.031 0.000 0.268 125 T C 1.473 176.288 174.700 0.190 0.000 1.036 125 T CA 1.485 63.719 62.100 0.224 0.000 1.147 125 T CB -0.556 68.408 68.868 0.159 0.000 0.862 125 T HN 0.465 nan 8.240 nan 0.000 0.446 126 D N 0.571 121.089 120.400 0.198 0.000 2.149 126 D HA -0.083 4.538 4.640 -0.031 0.000 0.194 126 D C 1.937 178.267 176.300 0.050 0.000 1.001 126 D CA 0.939 55.018 54.000 0.132 0.000 0.849 126 D CB -0.229 40.683 40.800 0.185 0.000 0.939 126 D HN 0.394 nan 8.370 nan 0.000 0.449 127 I N -1.313 119.295 120.570 0.064 0.000 2.810 127 I HA -0.143 4.009 4.170 -0.031 0.000 0.262 127 I C 2.126 178.302 176.117 0.099 0.000 1.131 127 I CA 0.083 61.365 61.300 -0.030 0.000 1.453 127 I CB 0.133 38.022 38.000 -0.185 0.000 1.161 127 I HN -0.176 nan 8.210 nan 0.000 0.444 128 Y N 2.161 122.510 120.300 0.081 0.000 2.145 128 Y HA -0.206 4.329 4.550 -0.024 0.000 0.286 128 Y C 2.095 178.039 175.900 0.074 0.000 1.145 128 Y CA 1.831 59.998 58.100 0.111 0.000 1.148 128 Y CB -0.038 38.498 38.460 0.126 0.000 0.981 128 Y HN 0.228 nan 8.280 nan 0.000 0.507 129 E N -0.811 119.378 120.200 -0.018 0.000 2.474 129 E HA 0.160 4.491 4.350 -0.031 0.000 0.195 129 E C 1.290 177.852 176.600 -0.064 0.000 1.039 129 E CA 0.626 56.958 56.400 -0.114 0.000 0.881 129 E CB 0.015 29.705 29.700 -0.016 0.000 0.970 129 E HN 0.555 nan 8.360 nan 0.000 0.486 130 G N 2.986 111.767 108.800 -0.030 0.000 2.273 130 G HA2 -0.287 3.654 3.960 -0.031 0.000 0.280 130 G HA3 -0.287 3.654 3.960 -0.031 0.000 0.280 130 G C 0.889 175.779 174.900 -0.016 0.000 1.047 130 G CA 0.494 45.575 45.100 -0.032 0.000 0.869 130 G HN 0.061 nan 8.290 nan 0.000 0.502 131 K N -0.275 120.129 120.400 0.006 0.000 2.365 131 K HA 0.075 4.377 4.320 -0.031 0.000 0.197 131 K C 0.954 177.560 176.600 0.010 0.000 1.042 131 K CA 0.367 56.660 56.287 0.011 0.000 0.987 131 K CB 0.227 32.745 32.500 0.030 0.000 0.779 131 K HN 0.436 nan 8.250 nan 0.000 0.484 132 N N 0.419 119.128 118.700 0.015 0.000 2.679 132 N HA 0.127 4.849 4.740 -0.031 0.000 0.240 132 N C 0.451 175.966 175.510 0.009 0.000 1.537 132 N CA 0.037 53.097 53.050 0.016 0.000 0.793 132 N CB 0.094 38.608 38.487 0.045 0.000 1.391 132 N HN -0.089 nan 8.380 nan 0.000 0.524 133 L N 0.260 121.480 121.223 -0.005 0.000 2.083 133 L HA 0.001 4.323 4.340 -0.031 0.000 0.209 133 L C -0.738 176.195 176.870 0.104 0.000 1.083 133 L CA 1.241 56.080 54.840 -0.001 0.000 0.752 133 L CB -1.028 41.040 42.059 0.014 0.000 0.899 133 L HN 0.206 nan 8.230 nan 0.000 0.433 134 P HA -0.182 nan 4.420 nan 0.000 0.218 134 P C 1.390 178.861 177.300 0.286 0.000 1.149 134 P CA 1.085 64.359 63.100 0.291 0.000 0.817 134 P CB 0.101 31.764 31.700 -0.062 0.000 0.785 135 K N 0.006 120.505 120.400 0.164 0.000 2.097 135 K HA -0.102 4.200 4.320 -0.031 0.000 0.206 135 K C 1.761 178.559 176.600 0.330 0.000 1.049 135 K CA 1.305 57.727 56.287 0.225 0.000 0.933 135 K CB -1.251 31.369 32.500 0.198 0.000 0.717 135 K HN -0.108 nan 8.250 nan 0.000 0.442 136 V N 1.125 121.121 119.914 0.137 0.000 2.343 136 V HA -0.257 3.845 4.120 -0.031 0.000 0.247 136 V C 2.228 178.452 176.094 0.217 0.000 1.051 136 V CA 1.562 63.839 62.300 -0.038 0.000 1.036 136 V CB -0.501 31.043 31.823 -0.466 0.000 0.654 136 V HN 0.266 nan 8.190 nan 0.000 0.451 137 I N -0.572 120.168 120.570 0.284 0.000 2.226 137 I HA -0.239 3.913 4.170 -0.031 0.000 0.245 137 I C 2.419 178.857 176.117 0.535 0.000 1.100 137 I CA 1.928 63.483 61.300 0.425 0.000 1.374 137 I CB -1.236 37.038 38.000 0.457 0.000 1.057 137 I HN 0.433 nan 8.210 nan 0.000 0.413 138 Y N 1.239 121.713 120.300 0.290 0.000 2.224 138 Y HA -0.294 4.237 4.550 -0.032 0.000 0.289 138 Y C 2.960 178.981 175.900 0.201 0.000 1.146 138 Y CA 1.718 59.822 58.100 0.008 0.000 1.182 138 Y CB -0.585 37.704 38.460 -0.285 0.000 0.983 138 Y HN 0.292 nan 8.280 nan 0.000 0.524 139 C N 0.305 119.791 119.300 0.309 0.000 2.429 139 C HA -0.169 4.272 4.460 -0.031 0.000 0.277 139 C C 2.637 177.820 174.990 0.321 0.000 1.262 139 C CA 1.459 60.690 59.018 0.355 0.000 1.733 139 C CB -1.538 26.642 27.740 0.732 0.000 2.010 139 C HN 0.656 nan 8.230 nan 0.000 0.483 140 I N -0.171 120.631 120.570 0.386 0.000 2.286 140 I HA -0.195 3.957 4.170 -0.031 0.000 0.248 140 I C 2.625 178.803 176.117 0.103 0.000 1.115 140 I CA 1.646 63.155 61.300 0.348 0.000 1.392 140 I CB -0.765 37.481 38.000 0.410 0.000 1.065 140 I HN 0.524 nan 8.210 nan 0.000 0.418 141 H N 0.518 119.589 119.070 0.003 0.000 2.293 141 H HA -0.151 4.387 4.556 -0.031 0.000 0.300 141 H C 2.403 177.577 175.328 -0.258 0.000 1.082 141 H CA 1.508 57.489 56.048 -0.112 0.000 1.308 141 H CB 0.022 29.818 29.762 0.057 0.000 1.375 141 H HN 0.376 nan 8.280 nan 0.000 0.495 142 A N 1.308 123.981 122.820 -0.246 0.000 1.883 142 A HA -0.183 4.118 4.320 -0.031 0.000 0.217 142 A C 2.458 179.905 177.584 -0.227 0.000 1.186 142 A CA 1.591 53.363 52.037 -0.442 0.000 0.624 142 A CB -0.862 17.732 19.000 -0.676 0.000 0.822 142 A HN 0.313 nan 8.150 nan 0.000 0.444 143 L N 0.895 122.070 121.223 -0.080 0.000 1.989 143 L HA -0.177 4.145 4.340 -0.031 0.000 0.211 143 L C 2.766 179.578 176.870 -0.097 0.000 1.071 143 L CA 3.060 57.915 54.840 0.025 0.000 0.749 143 L CB -0.862 41.323 42.059 0.209 0.000 0.890 143 L HN 0.530 nan 8.230 nan 0.000 0.431 144 S N -1.710 113.706 115.700 -0.473 0.000 2.400 144 S HA -0.306 4.145 4.470 -0.031 0.000 0.232 144 S C 2.138 176.526 174.600 -0.353 0.000 1.025 144 S CA 1.380 59.042 58.200 -0.896 0.000 0.993 144 S CB -1.185 60.850 63.200 -1.941 0.000 0.808 144 S HN 0.614 nan 8.310 nan 0.000 0.478 145 Y N 1.472 121.573 120.300 -0.331 0.000 2.133 145 Y HA -0.000 4.531 4.550 -0.031 0.000 0.287 145 Y C 2.053 177.883 175.900 -0.117 0.000 1.134 145 Y CA 1.386 59.362 58.100 -0.206 0.000 1.133 145 Y CB -0.945 37.391 38.460 -0.207 0.000 0.987 145 Y HN 0.326 nan 8.280 nan 0.000 0.502 146 F N 0.231 120.054 119.950 -0.212 0.000 2.126 146 F HA -0.236 4.273 4.527 -0.030 0.000 0.299 146 F C 1.835 177.518 175.800 -0.195 0.000 1.096 146 F CA 1.774 59.641 58.000 -0.222 0.000 1.255 146 F CB -0.616 38.297 39.000 -0.146 0.000 0.997 146 F HN 0.067 nan 8.300 nan 0.000 0.479 147 L N -0.132 120.943 121.223 -0.248 0.000 2.109 147 L HA -0.169 4.153 4.340 -0.031 0.000 0.207 147 L C 2.717 179.468 176.870 -0.198 0.000 1.086 147 L CA 1.397 56.079 54.840 -0.264 0.000 0.760 147 L CB -0.884 41.164 42.059 -0.018 0.000 0.910 147 L HN 0.325 nan 8.230 nan 0.000 0.437 148 S N -0.577 115.038 115.700 -0.142 0.000 2.414 148 S HA -0.214 4.238 4.470 -0.031 0.000 0.227 148 S C 2.015 176.486 174.600 -0.215 0.000 1.022 148 S CA 0.758 58.900 58.200 -0.097 0.000 0.958 148 S CB -0.398 62.779 63.200 -0.038 0.000 0.797 148 S HN 0.384 nan 8.310 nan 0.000 0.493 149 M N 0.833 120.207 119.600 -0.377 0.000 2.149 149 M HA -0.079 4.383 4.480 -0.031 0.000 0.261 149 M C 1.368 177.474 176.300 -0.323 0.000 1.064 149 M CA 1.559 56.613 55.300 -0.410 0.000 1.102 149 M CB -0.264 31.992 32.600 -0.574 0.000 1.369 149 M HN 0.256 nan 8.290 nan 0.000 0.408 150 Q N 1.163 120.721 119.800 -0.404 0.000 2.322 150 Q HA -0.002 4.320 4.340 -0.031 0.000 0.203 150 Q C -0.334 175.545 176.000 -0.200 0.000 0.923 150 Q CA 0.724 56.324 55.803 -0.339 0.000 0.949 150 Q CB -0.439 27.987 28.738 -0.521 0.000 1.039 150 Q HN 0.744 nan 8.270 nan 0.000 0.496 151 D N -0.198 120.106 120.400 -0.160 0.000 2.720 151 D HA -0.229 4.392 4.640 -0.031 0.000 0.229 151 D C 0.060 176.344 176.300 -0.027 0.000 1.198 151 D CA 0.462 54.419 54.000 -0.072 0.000 0.639 151 D CB -1.407 39.361 40.800 -0.053 0.000 1.003 151 D HN 0.363 nan 8.370 nan 0.000 0.411 152 L N -1.110 120.102 121.223 -0.019 0.000 2.640 152 L HA 0.483 4.805 4.340 -0.031 0.000 0.230 152 L C 1.226 178.214 176.870 0.198 0.000 1.123 152 L CA 0.693 55.575 54.840 0.070 0.000 0.900 152 L CB 0.185 42.262 42.059 0.030 0.000 1.146 152 L HN 0.510 nan 8.230 nan 0.000 0.484 153 A N -1.083 121.842 122.820 0.176 0.000 2.590 153 A HA 0.608 4.910 4.320 -0.031 0.000 0.294 153 A C -2.850 174.875 177.584 0.234 0.000 1.046 153 A CA -0.921 51.275 52.037 0.265 0.000 0.684 153 A CB 0.563 19.857 19.000 0.490 0.000 1.279 153 A HN -0.230 nan 8.150 nan 0.000 0.415 154 P HA 0.290 nan 4.420 nan 0.000 0.269 154 P C -2.481 175.033 177.300 0.358 0.000 1.209 154 P CA -0.539 62.684 63.100 0.206 0.000 0.776 154 P CB 0.059 31.841 31.700 0.137 0.000 0.876 155 P HA 0.065 nan 4.420 nan 0.000 0.277 155 P C -0.505 176.896 177.300 0.169 0.000 1.240 155 P CA -0.308 62.878 63.100 0.143 0.000 0.798 155 P CB 0.548 32.287 31.700 0.065 0.000 0.979 156 L N 3.208 124.407 121.223 -0.040 0.000 2.485 156 L HA 0.162 4.484 4.340 -0.031 0.000 0.275 156 L C -0.396 176.483 176.870 0.016 0.000 1.207 156 L CA 0.381 55.171 54.840 -0.082 0.000 0.855 156 L CB -0.562 41.294 42.059 -0.338 0.000 1.114 156 L HN 0.234 nan 8.230 nan 0.000 0.485 157 I N 4.829 125.425 120.570 0.042 0.000 2.406 157 I HA 0.290 4.442 4.170 -0.031 0.000 0.290 157 I C 0.408 176.540 176.117 0.025 0.000 0.999 157 I CA -0.773 60.551 61.300 0.040 0.000 1.124 157 I CB 1.411 39.442 38.000 0.052 0.000 1.289 157 I HN 0.574 nan 8.210 nan 0.000 0.441 158 K N 3.765 124.181 120.400 0.026 0.000 2.484 158 K HA 0.122 4.424 4.320 -0.031 0.000 0.280 158 K C 0.469 177.081 176.600 0.020 0.000 1.013 158 K CA -0.023 56.280 56.287 0.026 0.000 1.029 158 K CB 0.381 32.896 32.500 0.025 0.000 0.902 158 K HN 0.516 nan 8.250 nan 0.000 0.481 159 S N 2.704 118.417 115.700 0.021 0.000 2.554 159 S HA -0.077 4.375 4.470 -0.031 0.000 0.290 159 S C 0.078 174.681 174.600 0.004 0.000 1.309 159 S CA -0.233 57.978 58.200 0.019 0.000 1.047 159 S CB 0.183 63.406 63.200 0.038 0.000 0.828 159 S HN 0.442 nan 8.310 nan 0.000 0.509 160 D N 2.118 122.516 120.400 -0.004 0.000 2.449 160 D HA 0.000 4.622 4.640 -0.031 0.000 0.236 160 D C 1.593 177.886 176.300 -0.012 0.000 1.149 160 D CA -0.004 53.989 54.000 -0.011 0.000 0.878 160 D CB 0.427 41.214 40.800 -0.022 0.000 1.198 160 D HN 0.721 nan 8.370 nan 0.000 0.446 161 E N 1.212 121.406 120.200 -0.010 0.000 2.153 161 E HA -0.214 4.118 4.350 -0.031 0.000 0.194 161 E C 0.587 177.189 176.600 0.004 0.000 0.988 161 E CA 0.796 57.191 56.400 -0.010 0.000 0.811 161 E CB -0.058 29.638 29.700 -0.007 0.000 0.746 161 E HN 0.256 nan 8.360 nan 0.000 0.466 162 N N 0.800 119.499 118.700 -0.001 0.000 2.398 162 N HA 0.048 4.770 4.740 -0.031 0.000 0.188 162 N C 0.048 175.544 175.510 -0.022 0.000 1.122 162 N CA -0.067 52.984 53.050 0.002 0.000 0.866 162 N CB 0.165 38.646 38.487 -0.011 0.000 0.970 162 N HN 0.175 nan 8.380 nan 0.000 0.462 163 L N 1.740 122.939 121.223 -0.039 0.000 2.513 163 L HA 0.040 4.362 4.340 -0.031 0.000 0.272 163 L C 0.483 177.263 176.870 -0.150 0.000 1.187 163 L CA 0.279 55.038 54.840 -0.137 0.000 0.895 163 L CB 0.265 42.258 42.059 -0.111 0.000 1.147 163 L HN 0.077 nan 8.230 nan 0.000 0.483 164 S N 3.172 118.609 115.700 -0.438 0.000 2.720 164 S HA 0.849 5.301 4.470 -0.031 0.000 0.287 164 S C -0.867 173.130 174.600 -1.006 0.000 1.168 164 S CA -0.818 57.090 58.200 -0.487 0.000 0.832 164 S CB 1.384 64.447 63.200 -0.229 0.000 1.166 164 S HN 0.384 nan 8.310 nan 0.000 0.493 165 F N 0.044 119.921 119.950 -0.122 0.000 2.664 165 F HA 0.619 5.129 4.527 -0.028 0.000 0.317 165 F C 0.555 176.293 175.800 -0.104 0.000 1.108 165 F CA -0.672 57.279 58.000 -0.083 0.000 0.957 165 F CB 1.391 40.358 39.000 -0.056 0.000 1.365 165 F HN 0.832 nan 8.300 nan 0.000 0.475 166 T N -2.265 112.364 114.554 0.124 0.000 2.900 166 T HA 0.094 4.426 4.350 -0.031 0.000 0.307 166 T C 0.598 175.319 174.700 0.035 0.000 1.065 166 T CA -0.494 61.634 62.100 0.046 0.000 1.105 166 T CB 0.647 69.540 68.868 0.042 0.000 0.979 166 T HN 0.543 nan 8.240 nan 0.000 0.544 167 D N 1.598 121.999 120.400 0.002 0.000 2.182 167 D HA -0.104 4.518 4.640 -0.031 0.000 0.201 167 D C 1.798 178.101 176.300 0.005 0.000 0.986 167 D CA 1.230 55.226 54.000 -0.007 0.000 0.847 167 D CB -0.060 40.733 40.800 -0.012 0.000 0.942 167 D HN 0.705 nan 8.370 nan 0.000 0.467 168 E N 1.081 121.289 120.200 0.013 0.000 2.038 168 E HA -0.153 4.178 4.350 -0.031 0.000 0.195 168 E C 1.708 178.318 176.600 0.016 0.000 1.000 168 E CA 1.090 57.498 56.400 0.014 0.000 0.803 168 E CB -0.210 29.500 29.700 0.017 0.000 0.750 168 E HN 0.237 nan 8.360 nan 0.000 0.448 169 D N -0.247 120.169 120.400 0.026 0.000 2.123 169 D HA -0.124 4.497 4.640 -0.031 0.000 0.196 169 D C 2.013 178.306 176.300 -0.011 0.000 0.992 169 D CA 0.931 54.939 54.000 0.013 0.000 0.833 169 D CB -0.304 40.514 40.800 0.030 0.000 0.954 169 D HN 0.049 nan 8.370 nan 0.000 0.455 170 V N 1.457 121.367 119.914 -0.006 0.000 2.307 170 V HA -0.234 3.868 4.120 -0.031 0.000 0.245 170 V C 2.686 178.783 176.094 0.005 0.000 1.045 170 V CA 1.978 64.272 62.300 -0.010 0.000 1.024 170 V CB -0.790 31.025 31.823 -0.013 0.000 0.651 170 V HN 0.273 nan 8.190 nan 0.000 0.449 171 S N 0.274 115.977 115.700 0.005 0.000 2.382 171 S HA -0.163 4.289 4.470 -0.031 0.000 0.228 171 S C 1.997 176.602 174.600 0.009 0.000 1.027 171 S CA 1.353 59.558 58.200 0.008 0.000 0.991 171 S CB -0.517 62.687 63.200 0.006 0.000 0.823 171 S HN 0.373 nan 8.310 nan 0.000 0.469 172 I N 2.188 122.763 120.570 0.009 0.000 2.226 172 I HA -0.102 4.050 4.170 -0.031 0.000 0.245 172 I C 2.406 178.531 176.117 0.014 0.000 1.100 172 I CA 0.850 62.156 61.300 0.010 0.000 1.374 172 I CB -1.258 36.749 38.000 0.011 0.000 1.057 172 I HN 0.297 nan 8.210 nan 0.000 0.413 173 I N 0.451 121.033 120.570 0.020 0.000 2.179 173 I HA -0.214 3.938 4.170 -0.031 0.000 0.242 173 I C 2.759 178.888 176.117 0.019 0.000 1.088 173 I CA 1.174 62.496 61.300 0.037 0.000 1.357 173 I CB -1.219 36.820 38.000 0.066 0.000 1.051 173 I HN 0.035 nan 8.210 nan 0.000 0.409 174 V N 1.087 121.011 119.914 0.017 0.000 2.332 174 V HA -0.288 3.814 4.120 -0.031 0.000 0.248 174 V C 2.768 178.863 176.094 0.001 0.000 1.055 174 V CA 2.076 64.382 62.300 0.010 0.000 1.038 174 V CB -0.885 30.947 31.823 0.014 0.000 0.651 174 V HN 0.419 nan 8.190 nan 0.000 0.450 175 R N -0.111 120.390 120.500 0.002 0.000 2.096 175 R HA -0.167 4.154 4.340 -0.031 0.000 0.235 175 R C 2.539 178.835 176.300 -0.007 0.000 1.127 175 R CA 1.579 57.678 56.100 -0.002 0.000 0.968 175 R CB -0.252 30.049 30.300 0.000 0.000 0.861 175 R HN 0.384 nan 8.270 nan 0.000 0.440 176 R N 0.406 120.902 120.500 -0.007 0.000 2.075 176 R HA -0.076 4.246 4.340 -0.031 0.000 0.232 176 R C 2.340 178.623 176.300 -0.029 0.000 1.126 176 R CA 1.297 57.388 56.100 -0.015 0.000 0.963 176 R CB -0.212 30.082 30.300 -0.010 0.000 0.858 176 R HN 0.278 nan 8.270 nan 0.000 0.435 177 L N -0.054 121.148 121.223 -0.034 0.000 2.083 177 L HA -0.144 4.178 4.340 -0.031 0.000 0.209 177 L C 2.499 179.351 176.870 -0.030 0.000 1.083 177 L CA 1.306 56.119 54.840 -0.045 0.000 0.752 177 L CB -0.290 41.743 42.059 -0.043 0.000 0.899 177 L HN 0.138 nan 8.230 nan 0.000 0.433 178 R N -0.318 120.171 120.500 -0.019 0.000 2.235 178 R HA -0.108 4.214 4.340 -0.031 0.000 0.213 178 R C 1.889 178.179 176.300 -0.015 0.000 1.059 178 R CA 0.773 56.864 56.100 -0.015 0.000 0.997 178 R CB -0.071 30.224 30.300 -0.009 0.000 0.884 178 R HN 0.527 nan 8.270 nan 0.000 0.462 179 Q N -0.060 119.730 119.800 -0.017 0.000 2.392 179 Q HA 0.046 4.367 4.340 -0.031 0.000 0.203 179 Q C 0.316 176.305 176.000 -0.019 0.000 0.917 179 Q CA 0.255 56.048 55.803 -0.016 0.000 0.939 179 Q CB 0.901 29.630 28.738 -0.015 0.000 1.063 179 Q HN 0.153 nan 8.270 nan 0.000 0.516 180 S N -0.856 114.829 115.700 -0.025 0.000 2.677 180 S HA 0.383 4.835 4.470 -0.031 0.000 0.304 180 S C 0.200 174.782 174.600 -0.029 0.000 1.108 180 S CA -0.943 57.240 58.200 -0.028 0.000 0.944 180 S CB 1.155 64.333 63.200 -0.036 0.000 1.127 180 S HN 0.009 nan 8.310 nan 0.000 0.511 181 N N -0.051 118.633 118.700 -0.028 0.000 2.236 181 N HA 0.164 4.886 4.740 -0.031 0.000 0.196 181 N C -0.178 175.311 175.510 -0.036 0.000 1.114 181 N CA 0.051 53.085 53.050 -0.028 0.000 0.859 181 N CB 0.337 38.812 38.487 -0.020 0.000 0.982 181 N HN 0.385 nan 8.380 nan 0.000 0.493 182 V N 2.560 122.448 119.914 -0.044 0.000 2.673 182 V HA -0.018 4.084 4.120 -0.031 0.000 0.303 182 V C 0.465 176.516 176.094 -0.071 0.000 1.046 182 V CA 0.287 62.553 62.300 -0.057 0.000 1.126 182 V CB 0.762 32.544 31.823 -0.069 0.000 0.934 182 V HN 0.094 nan 8.190 nan 0.000 0.487 183 I N 5.406 125.932 120.570 -0.074 0.000 2.354 183 I HA 0.285 4.436 4.170 -0.031 0.000 0.292 183 I C 0.021 176.077 176.117 -0.101 0.000 0.989 183 I CA -0.958 60.295 61.300 -0.078 0.000 1.188 183 I CB 1.350 39.309 38.000 -0.069 0.000 1.342 183 I HN 0.375 nan 8.210 nan 0.000 0.457 184 L N 9.045 130.209 121.223 -0.099 0.000 2.514 184 L HA 0.151 4.473 4.340 -0.031 0.000 0.280 184 L C -1.495 175.312 176.870 -0.104 0.000 1.223 184 L CA -0.662 54.128 54.840 -0.084 0.000 0.864 184 L CB -0.763 41.282 42.059 -0.022 0.000 1.118 184 L HN 0.430 nan 8.230 nan 0.000 0.494 185 P HA 0.034 nan 4.420 nan 0.000 0.273 185 P C -0.616 176.395 177.300 -0.481 0.000 1.250 185 P CA -0.531 62.242 63.100 -0.545 0.000 0.793 185 P CB 0.466 31.582 31.700 -0.974 0.000 1.011 186 N N 0.358 118.725 118.700 -0.556 0.000 2.868 186 N HA 0.107 4.829 4.740 -0.031 0.000 0.252 186 N C 0.568 176.035 175.510 -0.072 0.000 1.130 186 N CA -0.243 52.681 53.050 -0.210 0.000 1.026 186 N CB -0.926 37.485 38.487 -0.126 0.000 1.335 186 N HN 0.178 nan 8.380 nan 0.000 0.516 187 F N 1.583 121.598 119.950 0.108 0.000 2.146 187 F HA -0.039 4.469 4.527 -0.032 0.000 0.298 187 F C 2.117 177.965 175.800 0.079 0.000 1.096 187 F CA 0.972 59.053 58.000 0.136 0.000 1.275 187 F CB 0.060 39.072 39.000 0.019 0.000 1.008 187 F HN 0.326 nan 8.300 nan 0.000 0.480 188 K N 0.248 120.787 120.400 0.232 0.000 2.113 188 K HA -0.178 4.123 4.320 -0.031 0.000 0.208 188 K C 2.192 178.830 176.600 0.063 0.000 1.047 188 K CA 1.284 57.644 56.287 0.121 0.000 0.928 188 K CB -0.536 32.018 32.500 0.089 0.000 0.716 188 K HN 0.263 nan 8.250 nan 0.000 0.446 189 A N 1.225 124.083 122.820 0.064 0.000 2.172 189 A HA -0.009 4.293 4.320 -0.031 0.000 0.216 189 A C 1.172 178.746 177.584 -0.016 0.000 1.154 189 A CA 0.606 52.664 52.037 0.036 0.000 0.701 189 A CB -0.313 18.721 19.000 0.057 0.000 0.789 189 A HN 0.098 nan 8.150 nan 0.000 0.465 190 L N 0.000 121.194 121.223 -0.049 0.000 2.949 190 L HA 0.000 4.322 4.340 -0.031 0.000 0.249 190 L CA 0.000 54.668 54.840 -0.286 0.000 0.813 190 L CB 0.000 41.913 42.059 -0.244 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502