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 3hop_1_A DATA FIRST_RESID 37 DATA SEQUENCE EDAPWKKIQQ NTFTRWCNEH LKCVSKRIAN LQTDLSDGLR LIALLEVLSQ DATA SEQUENCE KKMHRKHNQR PTFRQMQLEN VSVALEFLDR ESIKLVSIDS KAIVDGNLKL DATA SEQUENCE ILGLIWTLIL HYSISMPMWX XXXXXXAKKQ TPKQRLLGWI QNKLPQLPIT DATA SEQUENCE NFSRDWQSGR ALGALVDSCA PGLCPDWDSW DASKPVTNAR EAMQQADDWL DATA SEQUENCE GIPQVITPEE IVDPNVDEHS VMTYLSQFPK AKL 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.509 176.600 -0.152 0.000 1.382 37 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 37 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 38 D N 0.187 120.514 120.400 -0.121 0.000 2.091 38 D HA 0.450 5.086 4.640 -0.006 0.000 0.199 38 D C 1.608 177.842 176.300 -0.109 0.000 0.980 38 D CA 1.320 55.269 54.000 -0.086 0.000 0.831 38 D CB -0.270 40.502 40.800 -0.047 0.000 0.987 38 D HN 1.525 nan 8.370 nan 0.000 0.460 39 A N 0.889 123.621 122.820 -0.146 0.000 2.524 39 A HA 0.441 4.757 4.320 -0.006 0.000 0.250 39 A C -1.243 176.212 177.584 -0.215 0.000 1.078 39 A CA -0.439 51.521 52.037 -0.128 0.000 0.761 39 A CB 0.330 19.286 19.000 -0.073 0.000 1.012 39 A HN 0.212 nan 8.150 nan 0.000 0.500 40 P HA -0.155 nan 4.420 nan 0.000 0.223 40 P C 1.419 178.721 177.300 0.004 0.000 1.144 40 P CA 1.277 64.357 63.100 -0.034 0.000 0.783 40 P CB -0.029 31.688 31.700 0.029 0.000 0.771 41 W N 0.338 121.624 121.300 -0.023 0.000 2.436 41 W HA 0.018 4.674 4.660 -0.007 0.000 0.284 41 W C 0.983 177.474 176.519 -0.046 0.000 1.225 41 W CA 0.496 57.822 57.345 -0.030 0.000 1.271 41 W CB -1.156 28.289 29.460 -0.026 0.000 1.114 41 W HN -0.076 nan 8.180 nan 0.000 0.559 42 K N 1.076 121.001 120.400 -0.792 0.000 2.360 42 K HA -0.180 4.136 4.320 -0.006 0.000 0.201 42 K C 1.867 178.270 176.600 -0.327 0.000 1.046 42 K CA 1.472 57.276 56.287 -0.804 0.000 0.945 42 K CB -0.159 31.787 32.500 -0.924 0.000 0.750 42 K HN -0.135 nan 8.250 nan 0.000 0.464 43 K N 0.876 121.152 120.400 -0.206 0.000 2.418 43 K HA 0.119 4.436 4.320 -0.006 0.000 0.195 43 K C 1.264 177.820 176.600 -0.074 0.000 1.035 43 K CA 0.462 56.675 56.287 -0.123 0.000 1.003 43 K CB 0.111 32.558 32.500 -0.088 0.000 0.793 43 K HN 0.066 nan 8.250 nan 0.000 0.494 44 I N 0.250 120.803 120.570 -0.030 0.000 2.252 44 I HA -0.276 3.890 4.170 -0.006 0.000 0.245 44 I C 2.444 178.524 176.117 -0.061 0.000 1.102 44 I CA 1.211 62.513 61.300 0.002 0.000 1.385 44 I CB -0.163 37.881 38.000 0.073 0.000 1.064 44 I HN 0.352 nan 8.210 nan 0.000 0.414 45 Q N 0.757 120.462 119.800 -0.158 0.000 2.119 45 Q HA -0.284 4.052 4.340 -0.006 0.000 0.201 45 Q C 2.223 177.923 176.000 -0.500 0.000 0.972 45 Q CA 1.687 57.245 55.803 -0.408 0.000 0.847 45 Q CB 0.016 28.428 28.738 -0.543 0.000 0.903 45 Q HN 0.505 nan 8.270 nan 0.000 0.433 46 Q N -0.001 119.627 119.800 -0.286 0.000 1.990 46 Q HA -0.201 4.135 4.340 -0.006 0.000 0.200 46 Q C 1.684 177.677 176.000 -0.010 0.000 0.980 46 Q CA 1.727 57.443 55.803 -0.144 0.000 0.832 46 Q CB -0.031 28.649 28.738 -0.097 0.000 0.897 46 Q HN 0.404 nan 8.270 nan 0.000 0.427 47 N N -0.131 118.568 118.700 -0.002 0.000 2.073 47 N HA -0.197 4.539 4.740 -0.006 0.000 0.199 47 N C 1.745 177.327 175.510 0.120 0.000 1.023 47 N CA 2.310 55.389 53.050 0.050 0.000 0.880 47 N CB -0.930 37.577 38.487 0.034 0.000 1.052 47 N HN 0.320 nan 8.380 nan 0.000 0.449 48 T N 0.605 115.243 114.554 0.140 0.000 2.851 48 T HA 0.055 4.401 4.350 -0.006 0.000 0.262 48 T C 1.546 176.511 174.700 0.441 0.000 1.043 48 T CA 0.385 62.635 62.100 0.249 0.000 1.140 48 T CB -0.234 68.771 68.868 0.228 0.000 0.872 48 T HN 0.056 nan 8.240 nan 0.000 0.446 49 F N 2.193 122.239 119.950 0.160 0.000 2.216 49 F HA -0.065 4.459 4.527 -0.006 0.000 0.300 49 F C 2.714 178.680 175.800 0.278 0.000 1.085 49 F CA 0.645 58.770 58.000 0.210 0.000 1.326 49 F CB -1.604 37.482 39.000 0.143 0.000 1.027 49 F HN 0.151 nan 8.300 nan 0.000 0.497 50 T N -0.177 114.607 114.554 0.383 0.000 2.770 50 T HA -0.103 4.243 4.350 -0.006 0.000 0.263 50 T C 2.121 176.958 174.700 0.227 0.000 1.039 50 T CA 0.956 63.212 62.100 0.260 0.000 1.142 50 T CB -0.148 68.818 68.868 0.163 0.000 0.868 50 T HN 0.174 nan 8.240 nan 0.000 0.435 51 R N -0.165 120.465 120.500 0.216 0.000 2.105 51 R HA -0.126 4.210 4.340 -0.006 0.000 0.239 51 R C 2.257 178.680 176.300 0.205 0.000 1.135 51 R CA 1.526 57.727 56.100 0.168 0.000 0.967 51 R CB -0.460 29.933 30.300 0.155 0.000 0.861 51 R HN 0.452 nan 8.270 nan 0.000 0.442 52 W N 1.172 122.545 121.300 0.122 0.000 2.338 52 W HA -0.245 4.413 4.660 -0.004 0.000 0.304 52 W C 2.116 178.714 176.519 0.132 0.000 1.212 52 W CA 1.089 58.504 57.345 0.116 0.000 1.264 52 W CB -0.450 29.092 29.460 0.137 0.000 1.142 52 W HN 0.015 nan 8.180 nan 0.000 0.512 53 C N 0.808 120.293 119.300 0.308 0.000 2.436 53 C HA -0.207 4.249 4.460 -0.006 0.000 0.277 53 C C 2.452 177.415 174.990 -0.044 0.000 1.241 53 C CA 1.534 60.614 59.018 0.105 0.000 1.721 53 C CB -1.566 26.302 27.740 0.213 0.000 2.043 53 C HN 0.400 nan 8.230 nan 0.000 0.472 54 N N 0.828 119.525 118.700 -0.004 0.000 2.272 54 N HA -0.139 4.597 4.740 -0.006 0.000 0.185 54 N C 1.604 177.037 175.510 -0.129 0.000 1.014 54 N CA 1.161 54.182 53.050 -0.047 0.000 0.870 54 N CB -0.517 37.963 38.487 -0.011 0.000 0.975 54 N HN 0.553 nan 8.380 nan 0.000 0.433 55 E N 0.304 120.375 120.200 -0.214 0.000 2.106 55 E HA -0.111 4.235 4.350 -0.006 0.000 0.192 55 E C 1.417 177.735 176.600 -0.471 0.000 0.984 55 E CA 1.201 57.397 56.400 -0.341 0.000 0.806 55 E CB -0.144 29.312 29.700 -0.408 0.000 0.750 55 E HN 0.470 nan 8.360 nan 0.000 0.458 56 H N -0.979 117.862 119.070 -0.383 0.000 2.535 56 H HA 0.108 4.659 4.556 -0.007 0.000 0.273 56 H C 1.409 176.586 175.328 -0.252 0.000 0.983 56 H CA 0.795 56.618 56.048 -0.375 0.000 1.238 56 H CB 0.416 29.837 29.762 -0.569 0.000 1.412 56 H HN 0.198 nan 8.280 nan 0.000 0.562 57 L N 0.861 122.019 121.223 -0.108 0.000 2.616 57 L HA 0.033 4.369 4.340 -0.006 0.000 0.229 57 L C 2.329 179.149 176.870 -0.083 0.000 1.110 57 L CA 0.056 54.845 54.840 -0.085 0.000 0.884 57 L CB 0.118 42.138 42.059 -0.066 0.000 1.115 57 L HN 0.120 nan 8.230 nan 0.000 0.481 58 K N -0.240 120.100 120.400 -0.100 0.000 2.211 58 K HA -0.151 4.165 4.320 -0.006 0.000 0.204 58 K C 1.614 178.169 176.600 -0.075 0.000 1.047 58 K CA 1.633 57.869 56.287 -0.085 0.000 0.935 58 K CB -0.497 31.943 32.500 -0.100 0.000 0.728 58 K HN 0.269 nan 8.250 nan 0.000 0.452 59 C N 0.765 120.017 119.300 -0.080 0.000 2.673 59 C HA 0.201 4.657 4.460 -0.006 0.000 0.264 59 C C 1.730 176.686 174.990 -0.057 0.000 1.304 59 C CA -0.335 58.642 59.018 -0.067 0.000 1.727 59 C CB 0.004 27.701 27.740 -0.071 0.000 1.932 59 C HN 0.304 nan 8.230 nan 0.000 0.563 60 V N 1.911 121.789 119.914 -0.060 0.000 3.271 60 V HA 0.074 4.190 4.120 -0.006 0.000 0.327 60 V C 1.143 177.209 176.094 -0.046 0.000 1.389 60 V CA 1.031 63.299 62.300 -0.053 0.000 1.156 60 V CB -0.937 30.849 31.823 -0.061 0.000 1.103 60 V HN 0.735 nan 8.190 nan 0.000 0.453 61 S N -0.791 114.882 115.700 -0.045 0.000 3.521 61 S HA -0.246 4.220 4.470 -0.006 0.000 0.328 61 S C 0.065 174.645 174.600 -0.034 0.000 1.165 61 S CA 1.225 59.402 58.200 -0.038 0.000 0.941 61 S CB -1.978 61.203 63.200 -0.032 0.000 0.951 61 S HN 0.697 nan 8.310 nan 0.000 0.539 62 K N 1.047 121.424 120.400 -0.038 0.000 2.185 62 K HA 0.740 5.057 4.320 -0.006 0.000 0.240 62 K C 0.300 176.882 176.600 -0.029 0.000 0.983 62 K CA -0.949 55.319 56.287 -0.031 0.000 0.873 62 K CB 1.505 33.985 32.500 -0.033 0.000 1.118 62 K HN 0.643 nan 8.250 nan 0.000 0.441 63 R N 0.501 120.989 120.500 -0.019 0.000 2.668 63 R HA 0.455 4.791 4.340 -0.006 0.000 0.272 63 R C -1.236 175.065 176.300 0.001 0.000 1.019 63 R CA -0.737 55.356 56.100 -0.012 0.000 0.894 63 R CB 0.815 31.107 30.300 -0.012 0.000 1.228 63 R HN 0.488 nan 8.270 nan 0.000 0.460 64 I N 2.636 123.215 120.570 0.014 0.000 2.365 64 I HA 0.313 4.479 4.170 -0.006 0.000 0.291 64 I C 0.743 176.878 176.117 0.029 0.000 1.004 64 I CA -0.390 60.927 61.300 0.028 0.000 1.311 64 I CB 1.931 39.961 38.000 0.050 0.000 1.401 64 I HN 0.993 nan 8.210 nan 0.000 0.491 65 A N 4.975 127.809 122.820 0.024 0.000 2.055 65 A HA 0.166 4.483 4.320 -0.006 0.000 0.205 65 A C 0.696 178.296 177.584 0.027 0.000 1.235 65 A CA 0.454 52.504 52.037 0.022 0.000 0.822 65 A CB 0.192 19.199 19.000 0.012 0.000 0.903 65 A HN 0.668 nan 8.150 nan 0.000 0.473 66 N N 0.100 118.817 118.700 0.028 0.000 2.533 66 N HA 0.275 5.011 4.740 -0.006 0.000 0.289 66 N C -0.252 175.281 175.510 0.039 0.000 1.103 66 N CA -0.500 52.567 53.050 0.029 0.000 0.877 66 N CB 1.553 40.051 38.487 0.018 0.000 1.419 66 N HN -0.059 nan 8.380 nan 0.000 0.517 67 L N 2.924 124.179 121.223 0.053 0.000 2.362 67 L HA 0.071 4.407 4.340 -0.006 0.000 0.219 67 L C 2.077 178.980 176.870 0.054 0.000 1.134 67 L CA 1.493 56.375 54.840 0.070 0.000 0.807 67 L CB -0.594 41.526 42.059 0.102 0.000 0.927 67 L HN 0.726 nan 8.230 nan 0.000 0.447 68 Q N -1.347 118.475 119.800 0.037 0.000 2.172 68 Q HA -0.139 4.198 4.340 -0.006 0.000 0.200 68 Q C 1.775 177.790 176.000 0.025 0.000 0.964 68 Q CA 1.917 57.737 55.803 0.028 0.000 0.855 68 Q CB 0.276 29.024 28.738 0.016 0.000 0.918 68 Q HN 0.638 nan 8.270 nan 0.000 0.444 69 T N -3.258 111.309 114.554 0.022 0.000 3.042 69 T HA 0.045 4.391 4.350 -0.006 0.000 0.245 69 T C 0.932 175.642 174.700 0.017 0.000 1.029 69 T CA 0.451 62.561 62.100 0.017 0.000 1.120 69 T CB -0.021 68.854 68.868 0.012 0.000 0.917 69 T HN 0.056 nan 8.240 nan 0.000 0.467 70 D N 1.220 121.633 120.400 0.021 0.000 2.349 70 D HA 0.222 4.858 4.640 -0.006 0.000 0.224 70 D C 1.369 177.680 176.300 0.018 0.000 1.029 70 D CA 0.296 54.306 54.000 0.018 0.000 0.879 70 D CB 0.123 40.935 40.800 0.020 0.000 0.906 70 D HN 0.425 nan 8.370 nan 0.000 0.528 71 L N -0.244 120.994 121.223 0.025 0.000 2.693 71 L HA 0.161 4.498 4.340 -0.006 0.000 0.235 71 L C 1.746 178.626 176.870 0.016 0.000 1.127 71 L CA 0.034 54.886 54.840 0.020 0.000 0.914 71 L CB 0.271 42.351 42.059 0.034 0.000 1.193 71 L HN -0.181 nan 8.230 nan 0.000 0.502 72 S N 0.802 116.512 115.700 0.017 0.000 2.423 72 S HA -0.133 4.334 4.470 -0.006 0.000 0.231 72 S C 1.377 175.986 174.600 0.015 0.000 1.014 72 S CA 1.528 59.739 58.200 0.018 0.000 0.965 72 S CB -0.181 63.030 63.200 0.018 0.000 0.785 72 S HN 0.635 nan 8.310 nan 0.000 0.495 73 D N -0.114 120.291 120.400 0.009 0.000 2.339 73 D HA 0.237 4.874 4.640 -0.006 0.000 0.217 73 D C 1.300 177.604 176.300 0.007 0.000 1.050 73 D CA 0.716 54.721 54.000 0.009 0.000 0.856 73 D CB -0.520 40.281 40.800 0.002 0.000 0.922 73 D HN 0.312 nan 8.370 nan 0.000 0.518 74 G N 0.394 109.191 108.800 -0.005 0.000 2.234 74 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.260 74 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.260 74 G C 1.066 175.924 174.900 -0.071 0.000 0.987 74 G CA 0.569 45.651 45.100 -0.029 0.000 0.625 74 G HN 0.412 nan 8.290 nan 0.000 0.532 75 L N -0.472 120.722 121.223 -0.047 0.000 2.027 75 L HA 0.027 4.363 4.340 -0.006 0.000 0.206 75 L C 3.155 179.974 176.870 -0.084 0.000 1.074 75 L CA 1.893 56.693 54.840 -0.066 0.000 0.745 75 L CB -0.526 41.533 42.059 0.001 0.000 0.898 75 L HN 0.249 nan 8.230 nan 0.000 0.433 76 R N -0.305 120.164 120.500 -0.051 0.000 2.090 76 R HA -0.132 4.204 4.340 -0.006 0.000 0.228 76 R C 2.190 178.456 176.300 -0.057 0.000 1.110 76 R CA 0.818 56.891 56.100 -0.047 0.000 0.973 76 R CB -0.469 29.819 30.300 -0.020 0.000 0.869 76 R HN 0.156 nan 8.270 nan 0.000 0.440 77 L N 1.548 122.741 121.223 -0.050 0.000 2.013 77 L HA -0.185 4.152 4.340 -0.006 0.000 0.212 77 L C 1.987 178.793 176.870 -0.107 0.000 1.073 77 L CA 1.710 56.520 54.840 -0.051 0.000 0.753 77 L CB -0.375 41.664 42.059 -0.032 0.000 0.890 77 L HN 0.122 nan 8.230 nan 0.000 0.432 78 I N -0.788 119.682 120.570 -0.168 0.000 2.179 78 I HA -0.297 3.869 4.170 -0.006 0.000 0.242 78 I C 2.593 178.573 176.117 -0.228 0.000 1.088 78 I CA 1.146 62.290 61.300 -0.260 0.000 1.357 78 I CB -0.695 37.054 38.000 -0.419 0.000 1.051 78 I HN 0.357 nan 8.210 nan 0.000 0.409 79 A N 0.831 123.550 122.820 -0.169 0.000 1.892 79 A HA -0.255 4.061 4.320 -0.006 0.000 0.218 79 A C 2.263 179.760 177.584 -0.145 0.000 1.188 79 A CA 1.801 53.757 52.037 -0.135 0.000 0.631 79 A CB -0.910 18.034 19.000 -0.092 0.000 0.822 79 A HN 0.379 nan 8.150 nan 0.000 0.447 80 L N -0.251 120.893 121.223 -0.131 0.000 2.017 80 L HA -0.101 4.236 4.340 -0.006 0.000 0.208 80 L C 2.332 179.087 176.870 -0.193 0.000 1.073 80 L CA 1.693 56.446 54.840 -0.145 0.000 0.745 80 L CB -0.652 41.355 42.059 -0.086 0.000 0.894 80 L HN 0.423 nan 8.230 nan 0.000 0.432 81 L N -0.846 120.272 121.223 -0.175 0.000 2.083 81 L HA -0.225 4.111 4.340 -0.006 0.000 0.209 81 L C 2.482 179.199 176.870 -0.255 0.000 1.083 81 L CA 1.399 56.126 54.840 -0.188 0.000 0.752 81 L CB -0.496 41.435 42.059 -0.213 0.000 0.899 81 L HN 0.381 nan 8.230 nan 0.000 0.433 82 E N -0.605 119.433 120.200 -0.271 0.000 2.072 82 E HA -0.157 4.189 4.350 -0.006 0.000 0.190 82 E C 2.279 178.778 176.600 -0.168 0.000 0.982 82 E CA 1.078 57.344 56.400 -0.224 0.000 0.803 82 E CB 0.022 29.605 29.700 -0.195 0.000 0.755 82 E HN 0.252 nan 8.360 nan 0.000 0.453 83 V N 1.536 121.340 119.914 -0.182 0.000 2.261 83 V HA -0.258 3.858 4.120 -0.006 0.000 0.246 83 V C 2.316 178.265 176.094 -0.241 0.000 1.047 83 V CA 1.533 63.732 62.300 -0.169 0.000 1.015 83 V CB -0.451 31.284 31.823 -0.147 0.000 0.642 83 V HN 0.246 nan 8.190 nan 0.000 0.446 84 L N 0.893 121.874 121.223 -0.403 0.000 2.093 84 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 84 L C 2.519 178.992 176.870 -0.662 0.000 1.085 84 L CA 1.770 56.200 54.840 -0.684 0.000 0.755 84 L CB -0.658 40.734 42.059 -1.112 0.000 0.904 84 L HN 0.522 nan 8.230 nan 0.000 0.435 85 S N -2.293 113.184 115.700 -0.371 0.000 2.527 85 S HA -0.082 4.385 4.470 -0.006 0.000 0.222 85 S C 1.090 175.706 174.600 0.026 0.000 0.985 85 S CA -0.140 58.051 58.200 -0.016 0.000 0.921 85 S CB 0.030 63.426 63.200 0.327 0.000 0.772 85 S HN 0.358 nan 8.310 nan 0.000 0.529 86 Q N 0.409 120.180 119.800 -0.048 0.000 2.437 86 Q HA -0.150 4.186 4.340 -0.006 0.000 0.274 86 Q C -0.441 175.576 176.000 0.028 0.000 1.165 86 Q CA 1.221 57.012 55.803 -0.019 0.000 0.925 86 Q CB -1.548 27.183 28.738 -0.011 0.000 1.327 86 Q HN 0.743 nan 8.270 nan 0.000 0.505 87 K N -0.307 120.133 120.400 0.066 0.000 2.331 87 K HA 0.551 4.867 4.320 -0.006 0.000 0.238 87 K C 0.031 176.665 176.600 0.057 0.000 1.058 87 K CA -0.974 55.385 56.287 0.120 0.000 0.871 87 K CB 1.227 33.899 32.500 0.287 0.000 1.292 87 K HN -0.224 nan 8.250 nan 0.000 0.470 88 K N 1.217 121.664 120.400 0.079 0.000 2.267 88 K HA 0.412 4.728 4.320 -0.006 0.000 0.246 88 K C -0.099 176.540 176.600 0.064 0.000 0.954 88 K CA -0.815 55.478 56.287 0.010 0.000 0.824 88 K CB 1.259 33.773 32.500 0.023 0.000 1.167 88 K HN 0.489 nan 8.250 nan 0.000 0.431 89 M N 3.491 123.051 119.600 -0.066 0.000 2.249 89 M HA -0.014 4.462 4.480 -0.006 0.000 0.340 89 M C 1.779 178.206 176.300 0.212 0.000 1.166 89 M CA 0.233 55.569 55.300 0.059 0.000 1.115 89 M CB -0.220 32.332 32.600 -0.080 0.000 1.606 89 M HN 0.618 nan 8.290 nan 0.000 0.448 90 H N 2.562 121.737 119.070 0.174 0.000 2.457 90 H HA -0.072 4.480 4.556 -0.007 0.000 0.297 90 H C 0.405 175.780 175.328 0.079 0.000 1.092 90 H CA 1.144 57.268 56.048 0.126 0.000 1.309 90 H CB -0.258 29.585 29.762 0.135 0.000 1.382 90 H HN 0.679 nan 8.280 nan 0.000 0.535 91 R N -0.022 120.250 120.500 -0.379 0.000 2.831 91 R HA 0.486 4.822 4.340 -0.006 0.000 0.266 91 R C -0.896 175.318 176.300 -0.143 0.000 1.051 91 R CA -1.085 54.871 56.100 -0.240 0.000 0.943 91 R CB 1.820 31.956 30.300 -0.274 0.000 1.228 91 R HN -0.085 nan 8.270 nan 0.000 0.467 92 K N 1.151 121.506 120.400 -0.076 0.000 2.219 92 K HA 0.127 4.443 4.320 -0.006 0.000 0.258 92 K C -0.042 176.566 176.600 0.014 0.000 1.008 92 K CA -0.225 56.041 56.287 -0.035 0.000 0.928 92 K CB 0.291 32.754 32.500 -0.062 0.000 0.983 92 K HN 0.645 nan 8.250 nan 0.000 0.484 93 H N -0.827 118.200 119.070 -0.071 0.000 2.927 93 H HA 0.312 4.863 4.556 -0.007 0.000 0.316 93 H C -0.941 174.363 175.328 -0.040 0.000 1.403 93 H CA -1.007 55.007 56.048 -0.057 0.000 1.288 93 H CB 0.883 30.608 29.762 -0.061 0.000 1.944 93 H HN 0.361 nan 8.280 nan 0.000 0.629 94 N N 1.572 120.295 118.700 0.038 0.000 2.469 94 N HA 0.028 4.764 4.740 -0.006 0.000 0.239 94 N C 0.815 176.297 175.510 -0.047 0.000 1.053 94 N CA 0.054 53.084 53.050 -0.033 0.000 0.937 94 N CB 1.921 40.422 38.487 0.023 0.000 1.163 94 N HN 0.608 nan 8.380 nan 0.000 0.509 95 Q N 0.686 120.370 119.800 -0.194 0.000 2.170 95 Q HA -0.059 4.277 4.340 -0.006 0.000 0.203 95 Q C -0.087 175.885 176.000 -0.048 0.000 0.976 95 Q CA 1.091 56.801 55.803 -0.155 0.000 0.858 95 Q CB 0.456 29.084 28.738 -0.185 0.000 0.907 95 Q HN 0.191 nan 8.270 nan 0.000 0.433 96 R N 0.858 121.329 120.500 -0.048 0.000 2.477 96 R HA 0.255 4.591 4.340 -0.006 0.000 0.285 96 R C -2.638 173.635 176.300 -0.045 0.000 1.415 96 R CA -0.991 55.083 56.100 -0.044 0.000 1.446 96 R CB 0.768 31.036 30.300 -0.052 0.000 1.110 96 R HN 0.231 nan 8.270 nan 0.000 0.590 97 P HA 0.184 nan 4.420 nan 0.000 0.225 97 P C 0.246 177.498 177.300 -0.080 0.000 1.830 97 P CA -0.149 62.938 63.100 -0.021 0.000 1.051 97 P CB 0.779 32.488 31.700 0.015 0.000 1.929 98 T N 0.597 115.045 114.554 -0.177 0.000 2.746 98 T HA -0.031 4.316 4.350 -0.006 0.000 0.267 98 T C 0.600 174.993 174.700 -0.512 0.000 1.039 98 T CA 1.496 63.344 62.100 -0.420 0.000 1.142 98 T CB -0.338 68.127 68.868 -0.672 0.000 0.866 98 T HN 0.162 nan 8.240 nan 0.000 0.444 99 F N -0.226 119.726 119.950 0.004 0.000 2.541 99 F HA 0.534 5.058 4.527 -0.006 0.000 0.331 99 F C 1.470 177.274 175.800 0.007 0.000 1.057 99 F CA -1.476 56.527 58.000 0.005 0.000 0.975 99 F CB 1.012 40.014 39.000 0.003 0.000 1.246 99 F HN -0.383 nan 8.300 nan 0.000 0.484 100 R N -0.252 120.382 120.500 0.223 0.000 2.120 100 R HA -0.199 4.137 4.340 -0.006 0.000 0.234 100 R C 1.832 178.189 176.300 0.094 0.000 1.123 100 R CA 1.269 57.439 56.100 0.117 0.000 0.975 100 R CB -0.229 30.125 30.300 0.090 0.000 0.866 100 R HN 0.557 nan 8.270 nan 0.000 0.446 101 Q N 0.674 120.535 119.800 0.102 0.000 2.124 101 Q HA -0.072 4.265 4.340 -0.006 0.000 0.202 101 Q C 1.890 177.931 176.000 0.068 0.000 0.977 101 Q CA 1.641 57.485 55.803 0.068 0.000 0.850 101 Q CB 0.001 28.770 28.738 0.052 0.000 0.901 101 Q HN 0.296 nan 8.270 nan 0.000 0.429 102 M N -0.565 119.088 119.600 0.088 0.000 2.200 102 M HA -0.162 4.314 4.480 -0.006 0.000 0.265 102 M C 2.049 178.384 176.300 0.057 0.000 1.066 102 M CA 1.483 56.825 55.300 0.070 0.000 1.127 102 M CB -0.251 32.394 32.600 0.074 0.000 1.379 102 M HN 0.309 nan 8.290 nan 0.000 0.420 103 Q N 0.409 120.242 119.800 0.055 0.000 2.046 103 Q HA -0.105 4.231 4.340 -0.006 0.000 0.200 103 Q C 2.093 178.117 176.000 0.039 0.000 0.975 103 Q CA 1.175 57.003 55.803 0.042 0.000 0.836 103 Q CB -0.213 28.548 28.738 0.038 0.000 0.896 103 Q HN 0.488 nan 8.270 nan 0.000 0.428 104 L N 0.718 121.966 121.223 0.042 0.000 2.083 104 L HA -0.217 4.120 4.340 -0.006 0.000 0.209 104 L C 2.172 179.064 176.870 0.038 0.000 1.083 104 L CA 1.285 56.148 54.840 0.038 0.000 0.752 104 L CB -0.350 41.731 42.059 0.037 0.000 0.899 104 L HN 0.246 nan 8.230 nan 0.000 0.433 105 E N -0.139 120.085 120.200 0.041 0.000 2.077 105 E HA -0.193 4.153 4.350 -0.006 0.000 0.193 105 E C 1.951 178.577 176.600 0.043 0.000 0.989 105 E CA 1.130 57.555 56.400 0.041 0.000 0.800 105 E CB -0.097 29.627 29.700 0.040 0.000 0.746 105 E HN 0.432 nan 8.360 nan 0.000 0.452 106 N N 0.402 119.129 118.700 0.046 0.000 2.084 106 N HA -0.134 4.603 4.740 -0.006 0.000 0.190 106 N C 1.850 177.362 175.510 0.005 0.000 1.030 106 N CA 0.836 53.906 53.050 0.033 0.000 0.849 106 N CB -0.436 38.074 38.487 0.039 0.000 1.012 106 N HN -0.009 nan 8.380 nan 0.000 0.423 107 V N 0.563 120.486 119.914 0.016 0.000 2.427 107 V HA -0.121 3.995 4.120 -0.006 0.000 0.248 107 V C 1.949 178.063 176.094 0.033 0.000 1.051 107 V CA 1.357 63.667 62.300 0.017 0.000 1.048 107 V CB -0.490 31.346 31.823 0.023 0.000 0.666 107 V HN 0.273 nan 8.190 nan 0.000 0.456 108 S N -0.467 115.258 115.700 0.042 0.000 2.474 108 S HA -0.101 4.366 4.470 -0.006 0.000 0.235 108 S C 1.827 176.480 174.600 0.088 0.000 0.997 108 S CA 1.037 59.273 58.200 0.059 0.000 0.949 108 S CB 0.095 63.327 63.200 0.053 0.000 0.766 108 S HN 0.421 nan 8.310 nan 0.000 0.517 109 V N 1.413 121.370 119.914 0.072 0.000 2.446 109 V HA -0.023 4.093 4.120 -0.006 0.000 0.244 109 V C 2.603 178.792 176.094 0.158 0.000 1.039 109 V CA 1.310 63.676 62.300 0.109 0.000 1.045 109 V CB -1.115 30.714 31.823 0.010 0.000 0.681 109 V HN 0.493 nan 8.190 nan 0.000 0.459 110 A N 0.303 123.155 122.820 0.053 0.000 1.873 110 A HA -0.217 4.099 4.320 -0.006 0.000 0.218 110 A C 2.205 179.875 177.584 0.143 0.000 1.193 110 A CA 2.063 54.136 52.037 0.059 0.000 0.629 110 A CB -0.689 18.313 19.000 0.002 0.000 0.826 110 A HN 0.481 nan 8.150 nan 0.000 0.447 111 L N -1.030 120.255 121.223 0.103 0.000 2.131 111 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 111 L C 2.547 179.469 176.870 0.087 0.000 1.092 111 L CA 1.673 56.564 54.840 0.084 0.000 0.759 111 L CB -0.651 41.441 42.059 0.055 0.000 0.903 111 L HN 0.519 nan 8.230 nan 0.000 0.435 112 E N -0.543 119.733 120.200 0.128 0.000 2.152 112 E HA -0.193 4.153 4.350 -0.006 0.000 0.192 112 E C 1.901 178.481 176.600 -0.033 0.000 0.983 112 E CA 0.769 57.213 56.400 0.074 0.000 0.818 112 E CB -0.055 29.758 29.700 0.188 0.000 0.758 112 E HN 0.309 nan 8.360 nan 0.000 0.467 113 F N 1.704 121.596 119.950 -0.096 0.000 2.010 113 F HA -0.285 4.239 4.527 -0.006 0.000 0.296 113 F C 1.840 177.563 175.800 -0.128 0.000 1.146 113 F CA 1.229 59.126 58.000 -0.172 0.000 1.181 113 F CB -0.387 38.617 39.000 0.007 0.000 0.965 113 F HN -0.071 nan 8.300 nan 0.000 0.480 114 L N 0.961 122.212 121.223 0.047 0.000 2.058 114 L HA -0.360 3.977 4.340 -0.006 0.000 0.226 114 L C 2.141 178.913 176.870 -0.164 0.000 1.089 114 L CA 2.294 57.083 54.840 -0.086 0.000 0.799 114 L CB -1.839 40.225 42.059 0.009 0.000 0.900 114 L HN 0.248 nan 8.230 nan 0.000 0.442 115 D N -1.096 119.234 120.400 -0.117 0.000 2.104 115 D HA -0.210 4.426 4.640 -0.006 0.000 0.194 115 D C 2.207 178.395 176.300 -0.186 0.000 0.994 115 D CA 1.493 55.417 54.000 -0.126 0.000 0.830 115 D CB -0.269 40.481 40.800 -0.083 0.000 0.959 115 D HN 0.414 nan 8.370 nan 0.000 0.452 116 R N 1.177 121.524 120.500 -0.254 0.000 2.103 116 R HA -0.144 4.192 4.340 -0.006 0.000 0.242 116 R C 1.416 177.529 176.300 -0.310 0.000 1.142 116 R CA 1.425 57.344 56.100 -0.302 0.000 0.960 116 R CB -0.294 29.752 30.300 -0.424 0.000 0.858 116 R HN 0.011 nan 8.270 nan 0.000 0.439 117 E N 0.523 120.477 120.200 -0.410 0.000 2.511 117 E HA 0.025 4.371 4.350 -0.006 0.000 0.196 117 E C 0.084 176.529 176.600 -0.257 0.000 1.066 117 E CA 0.727 56.910 56.400 -0.362 0.000 0.871 117 E CB 0.318 29.738 29.700 -0.466 0.000 0.863 117 E HN 0.449 nan 8.360 nan 0.000 0.520 118 S N -0.131 115.438 115.700 -0.218 0.000 3.476 118 S HA -0.209 4.257 4.470 -0.006 0.000 0.309 118 S C 0.378 174.844 174.600 -0.222 0.000 1.222 118 S CA 0.396 58.492 58.200 -0.173 0.000 0.922 118 S CB -1.889 61.240 63.200 -0.118 0.000 1.023 118 S HN 0.287 nan 8.310 nan 0.000 0.591 119 I N 1.935 122.310 120.570 -0.326 0.000 2.278 119 I HA 0.089 4.255 4.170 -0.006 0.000 0.296 119 I C 0.707 176.698 176.117 -0.210 0.000 1.121 119 I CA -0.186 60.886 61.300 -0.380 0.000 1.267 119 I CB 0.489 38.150 38.000 -0.565 0.000 1.447 119 I HN -0.083 nan 8.210 nan 0.000 0.509 120 K N 6.146 126.457 120.400 -0.148 0.000 2.485 120 K HA 0.350 4.666 4.320 -0.006 0.000 0.277 120 K C -0.165 176.384 176.600 -0.085 0.000 0.990 120 K CA -0.127 56.103 56.287 -0.094 0.000 0.994 120 K CB 0.407 32.868 32.500 -0.065 0.000 0.906 120 K HN 0.418 nan 8.250 nan 0.000 0.488 121 L N 0.979 122.170 121.223 -0.054 0.000 2.333 121 L HA 0.517 4.853 4.340 -0.006 0.000 0.269 121 L C -0.263 176.602 176.870 -0.007 0.000 1.010 121 L CA -1.327 53.494 54.840 -0.032 0.000 0.818 121 L CB 2.173 44.220 42.059 -0.021 0.000 1.306 121 L HN 0.338 nan 8.230 nan 0.000 0.430 122 V N 0.684 120.604 119.914 0.011 0.000 2.338 122 V HA 0.113 4.230 4.120 -0.006 0.000 0.255 122 V C 0.638 176.750 176.094 0.030 0.000 1.082 122 V CA -0.408 61.909 62.300 0.029 0.000 0.951 122 V CB 0.098 31.953 31.823 0.053 0.000 1.102 122 V HN 0.959 nan 8.190 nan 0.000 0.489 123 S N 3.539 119.252 115.700 0.023 0.000 3.549 123 S HA -0.145 4.321 4.470 -0.006 0.000 0.366 123 S C 0.160 174.775 174.600 0.025 0.000 1.012 123 S CA 0.456 58.670 58.200 0.023 0.000 1.141 123 S CB -1.081 62.134 63.200 0.026 0.000 0.910 123 S HN 0.606 nan 8.310 nan 0.000 0.471 124 I N 2.571 123.154 120.570 0.023 0.000 2.359 124 I HA 0.459 4.625 4.170 -0.006 0.000 0.294 124 I C 0.325 176.456 176.117 0.023 0.000 0.987 124 I CA -0.341 60.974 61.300 0.026 0.000 1.225 124 I CB 1.592 39.608 38.000 0.027 0.000 1.366 124 I HN 0.335 nan 8.210 nan 0.000 0.466 125 D N 3.067 123.482 120.400 0.025 0.000 2.592 125 D HA 0.324 4.961 4.640 -0.006 0.000 0.263 125 D C 0.458 176.775 176.300 0.028 0.000 1.132 125 D CA -0.632 53.383 54.000 0.025 0.000 0.996 125 D CB 0.886 41.699 40.800 0.022 0.000 1.442 125 D HN 0.205 nan 8.370 nan 0.000 0.486 126 S N -0.612 115.106 115.700 0.029 0.000 2.359 126 S HA -0.231 4.235 4.470 -0.006 0.000 0.223 126 S C 1.633 176.250 174.600 0.028 0.000 1.039 126 S CA 1.943 60.161 58.200 0.030 0.000 1.042 126 S CB -0.507 62.712 63.200 0.031 0.000 0.915 126 S HN 0.716 nan 8.310 nan 0.000 0.439 127 K N 1.639 122.055 120.400 0.026 0.000 2.147 127 K HA 0.044 4.360 4.320 -0.006 0.000 0.205 127 K C 2.130 178.745 176.600 0.026 0.000 1.049 127 K CA 1.240 57.542 56.287 0.025 0.000 0.936 127 K CB -0.435 32.078 32.500 0.023 0.000 0.722 127 K HN 0.253 nan 8.250 nan 0.000 0.446 128 A N 2.142 124.978 122.820 0.026 0.000 1.917 128 A HA -0.144 4.172 4.320 -0.006 0.000 0.219 128 A C 2.168 179.771 177.584 0.031 0.000 1.182 128 A CA 1.806 53.859 52.037 0.028 0.000 0.633 128 A CB -0.591 18.427 19.000 0.030 0.000 0.819 128 A HN 0.408 nan 8.150 nan 0.000 0.448 129 I N -0.991 119.598 120.570 0.032 0.000 2.400 129 I HA -0.110 4.056 4.170 -0.006 0.000 0.248 129 I C 2.218 178.353 176.117 0.029 0.000 1.109 129 I CA 0.727 62.046 61.300 0.033 0.000 1.425 129 I CB -0.479 37.541 38.000 0.033 0.000 1.094 129 I HN 0.112 nan 8.210 nan 0.000 0.425 130 V N 1.037 120.967 119.914 0.028 0.000 2.427 130 V HA -0.245 3.871 4.120 -0.006 0.000 0.248 130 V C 1.743 177.853 176.094 0.026 0.000 1.051 130 V CA 1.839 64.155 62.300 0.027 0.000 1.048 130 V CB -0.621 31.220 31.823 0.030 0.000 0.666 130 V HN 0.378 nan 8.190 nan 0.000 0.456 131 D N -0.082 120.333 120.400 0.025 0.000 2.347 131 D HA 0.153 4.790 4.640 -0.006 0.000 0.213 131 D C 1.650 177.963 176.300 0.020 0.000 0.985 131 D CA 1.096 55.109 54.000 0.022 0.000 0.879 131 D CB 0.290 41.102 40.800 0.021 0.000 0.919 131 D HN 0.521 nan 8.370 nan 0.000 0.526 132 G N 1.829 110.643 108.800 0.023 0.000 2.204 132 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.244 132 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.244 132 G C 0.046 174.959 174.900 0.021 0.000 1.062 132 G CA -0.265 44.849 45.100 0.022 0.000 0.798 132 G HN 0.255 nan 8.290 nan 0.000 0.496 133 N N 0.349 119.063 118.700 0.024 0.000 2.402 133 N HA 0.264 5.001 4.740 -0.006 0.000 0.259 133 N C 1.460 176.986 175.510 0.027 0.000 1.167 133 N CA -0.351 52.712 53.050 0.022 0.000 0.949 133 N CB 0.826 39.327 38.487 0.024 0.000 1.212 133 N HN 0.253 nan 8.380 nan 0.000 0.493 134 L N 5.587 126.821 121.223 0.019 0.000 2.027 134 L HA -0.063 4.273 4.340 -0.006 0.000 0.206 134 L C 2.434 179.320 176.870 0.027 0.000 1.074 134 L CA 2.242 57.095 54.840 0.022 0.000 0.745 134 L CB -0.931 41.130 42.059 0.003 0.000 0.898 134 L HN 0.641 nan 8.230 nan 0.000 0.433 135 K N -0.302 120.108 120.400 0.016 0.000 2.103 135 K HA -0.111 4.205 4.320 -0.006 0.000 0.207 135 K C 2.009 178.638 176.600 0.048 0.000 1.048 135 K CA 2.107 58.407 56.287 0.022 0.000 0.930 135 K CB -1.348 31.158 32.500 0.010 0.000 0.716 135 K HN 0.559 nan 8.250 nan 0.000 0.444 136 L N -0.555 120.697 121.223 0.048 0.000 2.240 136 L HA 0.065 4.401 4.340 -0.006 0.000 0.211 136 L C 2.602 179.518 176.870 0.077 0.000 1.106 136 L CA 0.719 55.594 54.840 0.058 0.000 0.793 136 L CB -0.210 41.876 42.059 0.045 0.000 0.927 136 L HN 0.288 nan 8.230 nan 0.000 0.446 137 I N -0.379 120.239 120.570 0.080 0.000 2.277 137 I HA -0.260 3.907 4.170 -0.006 0.000 0.243 137 I C 2.396 178.607 176.117 0.156 0.000 1.094 137 I CA 0.998 62.358 61.300 0.099 0.000 1.393 137 I CB -0.123 37.927 38.000 0.084 0.000 1.078 137 I HN 0.161 nan 8.210 nan 0.000 0.417 138 L N 0.533 121.857 121.223 0.169 0.000 2.043 138 L HA -0.221 4.115 4.340 -0.006 0.000 0.212 138 L C 2.610 179.699 176.870 0.364 0.000 1.075 138 L CA 1.829 56.838 54.840 0.282 0.000 0.752 138 L CB -1.289 40.835 42.059 0.109 0.000 0.891 138 L HN 0.370 nan 8.230 nan 0.000 0.432 139 G N -0.203 108.730 108.800 0.221 0.000 2.422 139 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.218 139 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.218 139 G C 1.558 176.561 174.900 0.173 0.000 1.140 139 G CA 0.547 45.774 45.100 0.213 0.000 0.775 139 G HN 0.234 nan 8.290 nan 0.000 0.545 140 L N 0.724 122.023 121.223 0.126 0.000 2.072 140 L HA 0.096 4.433 4.340 -0.006 0.000 0.205 140 L C 2.445 179.334 176.870 0.030 0.000 1.079 140 L CA 1.228 56.110 54.840 0.069 0.000 0.752 140 L CB -0.363 41.737 42.059 0.069 0.000 0.906 140 L HN 0.069 nan 8.230 nan 0.000 0.436 141 I N -1.047 119.558 120.570 0.057 0.000 2.315 141 I HA -0.312 3.854 4.170 -0.006 0.000 0.248 141 I C 2.411 178.300 176.117 -0.380 0.000 1.117 141 I CA 1.321 62.576 61.300 -0.075 0.000 1.404 141 I CB -1.597 36.420 38.000 0.028 0.000 1.071 141 I HN 0.618 nan 8.210 nan 0.000 0.419 142 W N 2.228 123.240 121.300 -0.481 0.000 2.335 142 W HA -0.269 4.387 4.660 -0.006 0.000 0.311 142 W C 2.287 178.579 176.519 -0.379 0.000 1.213 142 W CA 1.936 58.948 57.345 -0.555 0.000 1.274 142 W CB -0.334 28.991 29.460 -0.224 0.000 1.148 142 W HN 0.086 nan 8.180 nan 0.000 0.498 143 T N 2.205 116.565 114.554 -0.324 0.000 2.737 143 T HA -0.237 4.109 4.350 -0.006 0.000 0.269 143 T C 1.878 176.365 174.700 -0.354 0.000 1.040 143 T CA 1.937 63.830 62.100 -0.345 0.000 1.142 143 T CB -0.526 68.254 68.868 -0.147 0.000 0.861 143 T HN 0.164 nan 8.240 nan 0.000 0.456 144 L N 0.019 121.079 121.223 -0.272 0.000 2.044 144 L HA 0.034 4.370 4.340 -0.006 0.000 0.205 144 L C 2.464 179.207 176.870 -0.212 0.000 1.075 144 L CA 1.100 55.885 54.840 -0.092 0.000 0.747 144 L CB -0.525 41.603 42.059 0.115 0.000 0.903 144 L HN 0.256 nan 8.230 nan 0.000 0.435 145 I N -0.182 119.969 120.570 -0.698 0.000 2.208 145 I HA -0.339 3.827 4.170 -0.006 0.000 0.245 145 I C 2.560 178.255 176.117 -0.703 0.000 1.097 145 I CA 1.365 62.096 61.300 -0.949 0.000 1.363 145 I CB -0.274 36.901 38.000 -1.375 0.000 1.051 145 I HN 0.231 nan 8.210 nan 0.000 0.413 146 L N 0.122 120.783 121.223 -0.937 0.000 2.083 146 L HA -0.255 4.081 4.340 -0.006 0.000 0.209 146 L C 2.588 179.185 176.870 -0.455 0.000 1.083 146 L CA 1.873 56.213 54.840 -0.832 0.000 0.752 146 L CB -0.480 40.971 42.059 -1.013 0.000 0.899 146 L HN 0.260 nan 8.230 nan 0.000 0.433 147 H N -2.686 116.097 119.070 -0.478 0.000 2.329 147 H HA -0.081 4.471 4.556 -0.007 0.000 0.306 147 H C 1.756 176.830 175.328 -0.424 0.000 1.062 147 H CA 1.851 57.622 56.048 -0.461 0.000 1.364 147 H CB -0.081 29.323 29.762 -0.597 0.000 1.409 147 H HN 0.308 nan 8.280 nan 0.000 0.519 148 Y N -0.947 119.318 120.300 -0.058 0.000 2.365 148 Y HA 0.031 4.578 4.550 -0.005 0.000 0.293 148 Y C 2.842 178.697 175.900 -0.075 0.000 1.119 148 Y CA 1.257 59.329 58.100 -0.045 0.000 1.203 148 Y CB -0.098 38.401 38.460 0.065 0.000 1.026 148 Y HN 0.233 nan 8.280 nan 0.000 0.549 149 S N -1.366 114.372 115.700 0.063 0.000 2.502 149 S HA 0.206 4.672 4.470 -0.006 0.000 0.215 149 S C 1.409 175.952 174.600 -0.094 0.000 1.009 149 S CA 0.342 58.575 58.200 0.055 0.000 0.908 149 S CB 0.042 63.332 63.200 0.150 0.000 0.801 149 S HN 0.346 nan 8.310 nan 0.000 0.505 150 I N -0.809 119.650 120.570 -0.184 0.000 4.046 150 I HA 0.182 4.348 4.170 -0.006 0.000 0.285 150 I C 2.107 178.108 176.117 -0.192 0.000 1.183 150 I CA 0.376 61.559 61.300 -0.194 0.000 1.337 150 I CB -0.236 37.629 38.000 -0.226 0.000 1.478 150 I HN 0.198 nan 8.210 nan 0.000 0.452 151 S N 0.564 116.112 115.700 -0.254 0.000 2.436 151 S HA -0.018 4.448 4.470 -0.006 0.000 0.228 151 S C 1.844 176.278 174.600 -0.278 0.000 1.014 151 S CA 1.170 59.217 58.200 -0.256 0.000 0.950 151 S CB 0.066 63.082 63.200 -0.307 0.000 0.784 151 S HN 0.209 nan 8.310 nan 0.000 0.504 152 M N 1.348 120.753 119.600 -0.325 0.000 2.429 152 M HA 0.298 4.774 4.480 -0.006 0.000 0.265 152 M C -1.523 174.692 176.300 -0.141 0.000 1.120 152 M CA 0.449 55.582 55.300 -0.278 0.000 1.173 152 M CB -0.498 31.904 32.600 -0.331 0.000 1.343 152 M HN 0.118 nan 8.290 nan 0.000 0.464 153 P HA 0.042 nan 4.420 nan 0.000 0.233 153 P C 0.820 178.070 177.300 -0.083 0.000 1.167 153 P CA 0.928 63.977 63.100 -0.084 0.000 0.770 153 P CB -0.090 31.555 31.700 -0.091 0.000 0.837 154 M N -2.514 117.032 119.600 -0.091 0.000 2.505 154 M HA 0.287 4.763 4.480 -0.006 0.000 0.230 154 M C 0.342 176.625 176.300 -0.028 0.000 1.153 154 M CA 0.252 55.520 55.300 -0.053 0.000 0.997 154 M CB -0.981 31.589 32.600 -0.051 0.000 1.606 154 M HN 0.150 nan 8.290 nan 0.000 0.481 164 K N 0.437 120.839 120.400 0.004 0.000 1.985 164 K HA 0.199 4.515 4.320 -0.006 0.000 0.210 164 K C 1.496 178.100 176.600 0.005 0.000 1.047 164 K CA 2.082 58.369 56.287 0.001 0.000 0.932 164 K CB -1.058 31.441 32.500 -0.000 0.000 0.716 164 K HN 1.570 nan 8.250 nan 0.000 0.439 165 K N 1.694 122.100 120.400 0.010 0.000 2.408 165 K HA 0.261 4.577 4.320 -0.006 0.000 0.231 165 K C 0.062 176.675 176.600 0.021 0.000 1.261 165 K CA 0.467 56.763 56.287 0.015 0.000 1.193 165 K CB -0.914 31.595 32.500 0.014 0.000 1.431 165 K HN 0.712 nan 8.250 nan 0.000 0.243 166 Q N 0.730 120.543 119.800 0.022 0.000 2.371 166 Q HA 0.199 4.535 4.340 -0.006 0.000 0.244 166 Q C -0.351 175.669 176.000 0.032 0.000 0.882 166 Q CA -0.428 55.395 55.803 0.033 0.000 0.866 166 Q CB 1.470 30.230 28.738 0.035 0.000 1.399 166 Q HN 0.542 nan 8.270 nan 0.000 0.432 167 T N 1.228 115.809 114.554 0.046 0.000 2.918 167 T HA 0.288 4.634 4.350 -0.006 0.000 0.302 167 T C -1.897 172.835 174.700 0.054 0.000 1.045 167 T CA -1.104 61.026 62.100 0.049 0.000 1.114 167 T CB 0.827 69.738 68.868 0.071 0.000 0.965 167 T HN 0.423 nan 8.240 nan 0.000 0.540 168 P HA -0.047 nan 4.420 nan 0.000 0.218 168 P C 1.464 178.807 177.300 0.070 0.000 1.148 168 P CA 0.932 64.036 63.100 0.007 0.000 0.822 168 P CB 0.076 31.734 31.700 -0.070 0.000 0.784 169 K N 0.141 120.620 120.400 0.131 0.000 2.063 169 K HA -0.214 4.102 4.320 -0.006 0.000 0.208 169 K C 2.081 178.850 176.600 0.280 0.000 1.048 169 K CA 1.513 57.946 56.287 0.243 0.000 0.928 169 K CB -0.278 32.399 32.500 0.294 0.000 0.713 169 K HN 0.107 nan 8.250 nan 0.000 0.442 170 Q N -0.598 119.314 119.800 0.186 0.000 2.079 170 Q HA -0.181 4.155 4.340 -0.006 0.000 0.200 170 Q C 2.553 178.649 176.000 0.159 0.000 0.974 170 Q CA 2.028 57.925 55.803 0.157 0.000 0.840 170 Q CB -0.238 28.563 28.738 0.104 0.000 0.898 170 Q HN 0.430 nan 8.270 nan 0.000 0.430 171 R N 0.902 121.482 120.500 0.132 0.000 2.096 171 R HA -0.166 4.170 4.340 -0.006 0.000 0.240 171 R C 2.009 178.431 176.300 0.203 0.000 1.139 171 R CA 1.838 58.016 56.100 0.131 0.000 0.952 171 R CB -1.528 28.815 30.300 0.072 0.000 0.854 171 R HN 0.282 nan 8.270 nan 0.000 0.436 172 L N -0.463 120.893 121.223 0.222 0.000 2.095 172 L HA 0.119 4.455 4.340 -0.006 0.000 0.204 172 L C 2.362 179.505 176.870 0.455 0.000 1.080 172 L CA 1.360 56.376 54.840 0.293 0.000 0.759 172 L CB -0.477 41.698 42.059 0.193 0.000 0.914 172 L HN 0.320 nan 8.230 nan 0.000 0.439 173 L N 0.253 121.763 121.223 0.479 0.000 1.997 173 L HA -0.175 4.161 4.340 -0.006 0.000 0.216 173 L C 2.435 179.429 176.870 0.207 0.000 1.074 173 L CA 2.337 57.348 54.840 0.285 0.000 0.763 173 L CB -1.602 40.546 42.059 0.147 0.000 0.890 173 L HN 0.394 nan 8.230 nan 0.000 0.434 174 G N -2.387 106.528 108.800 0.192 0.000 2.422 174 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.218 174 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.218 174 G C 1.434 176.435 174.900 0.169 0.000 1.146 174 G CA 0.674 45.859 45.100 0.142 0.000 0.769 174 G HN 0.576 nan 8.290 nan 0.000 0.547 175 W N 1.023 122.368 121.300 0.076 0.000 2.355 175 W HA -0.002 4.654 4.660 -0.005 0.000 0.309 175 W C 2.325 178.885 176.519 0.068 0.000 1.206 175 W CA 1.281 58.667 57.345 0.068 0.000 1.284 175 W CB -0.112 29.393 29.460 0.075 0.000 1.145 175 W HN 0.178 nan 8.180 nan 0.000 0.502 176 I N 0.374 121.155 120.570 0.351 0.000 2.252 176 I HA -0.336 3.830 4.170 -0.006 0.000 0.245 176 I C 2.460 178.568 176.117 -0.015 0.000 1.102 176 I CA 1.569 62.983 61.300 0.190 0.000 1.385 176 I CB -0.727 37.513 38.000 0.399 0.000 1.064 176 I HN 0.063 nan 8.210 nan 0.000 0.414 177 Q N 0.201 120.002 119.800 0.002 0.000 2.124 177 Q HA -0.252 4.084 4.340 -0.006 0.000 0.202 177 Q C 1.949 177.886 176.000 -0.105 0.000 0.977 177 Q CA 1.982 57.752 55.803 -0.053 0.000 0.850 177 Q CB -0.345 28.377 28.738 -0.027 0.000 0.901 177 Q HN 0.521 nan 8.270 nan 0.000 0.429 178 N N 0.301 118.916 118.700 -0.142 0.000 2.166 178 N HA -0.161 4.575 4.740 -0.006 0.000 0.186 178 N C 1.479 176.829 175.510 -0.267 0.000 1.019 178 N CA 0.938 53.873 53.050 -0.192 0.000 0.856 178 N CB 0.229 38.587 38.487 -0.214 0.000 0.993 178 N HN -0.068 nan 8.380 nan 0.000 0.426 179 K N -0.066 120.095 120.400 -0.397 0.000 2.217 179 K HA 0.067 4.383 4.320 -0.006 0.000 0.202 179 K C 0.072 176.538 176.600 -0.222 0.000 1.051 179 K CA 0.644 56.706 56.287 -0.375 0.000 0.952 179 K CB 0.091 32.272 32.500 -0.531 0.000 0.736 179 K HN 0.349 nan 8.250 nan 0.000 0.453 180 L N 1.838 122.950 121.223 -0.186 0.000 2.594 180 L HA 0.210 4.546 4.340 -0.006 0.000 0.245 180 L C -1.863 174.939 176.870 -0.114 0.000 1.460 180 L CA -1.076 53.670 54.840 -0.156 0.000 0.865 180 L CB 1.487 43.427 42.059 -0.198 0.000 1.131 180 L HN -0.174 nan 8.230 nan 0.000 0.506 181 P HA -0.172 nan 4.420 nan 0.000 0.226 181 P C 0.961 178.234 177.300 -0.045 0.000 1.153 181 P CA 0.957 64.019 63.100 -0.064 0.000 0.777 181 P CB 0.290 31.958 31.700 -0.054 0.000 0.794 182 Q N -0.866 118.917 119.800 -0.029 0.000 2.280 182 Q HA 0.109 4.446 4.340 -0.006 0.000 0.201 182 Q C -0.278 175.720 176.000 -0.004 0.000 0.890 182 Q CA 0.126 55.930 55.803 0.001 0.000 0.947 182 Q CB -0.119 28.649 28.738 0.050 0.000 1.081 182 Q HN 0.176 nan 8.270 nan 0.000 0.502 183 L N 3.408 124.598 121.223 -0.056 0.000 2.356 183 L HA 0.475 4.811 4.340 -0.006 0.000 0.277 183 L C -2.477 174.322 176.870 -0.118 0.000 0.996 183 L CA -2.159 52.624 54.840 -0.096 0.000 0.822 183 L CB 2.026 43.977 42.059 -0.180 0.000 1.256 183 L HN -0.070 nan 8.230 nan 0.000 0.413 184 P HA 0.154 nan 4.420 nan 0.000 0.269 184 P C -0.817 176.383 177.300 -0.167 0.000 1.263 184 P CA -0.043 62.990 63.100 -0.113 0.000 0.813 184 P CB 0.220 31.866 31.700 -0.091 0.000 0.868 185 I N 4.628 125.097 120.570 -0.169 0.000 2.355 185 I HA 0.174 4.340 4.170 -0.006 0.000 0.288 185 I C 1.312 177.326 176.117 -0.171 0.000 0.999 185 I CA -0.208 60.959 61.300 -0.220 0.000 1.163 185 I CB 1.335 39.212 38.000 -0.206 0.000 1.316 185 I HN 0.347 nan 8.210 nan 0.000 0.454 186 T N 1.456 115.898 114.554 -0.188 0.000 3.041 186 T HA 0.216 4.562 4.350 -0.006 0.000 0.276 186 T C 0.221 174.814 174.700 -0.178 0.000 0.948 186 T CA -0.259 61.750 62.100 -0.150 0.000 0.885 186 T CB 0.110 68.917 68.868 -0.103 0.000 1.175 186 T HN 0.552 nan 8.240 nan 0.000 0.529 187 N N -0.088 118.481 118.700 -0.218 0.000 2.972 187 N HA 0.541 5.277 4.740 -0.006 0.000 0.262 187 N C -1.490 173.945 175.510 -0.125 0.000 1.478 187 N CA -1.245 51.705 53.050 -0.167 0.000 0.841 187 N CB 0.278 38.745 38.487 -0.033 0.000 1.512 187 N HN -0.042 nan 8.380 nan 0.000 0.548 188 F N -0.123 119.991 119.950 0.274 0.000 2.831 188 F HA 0.469 4.992 4.527 -0.006 0.000 0.355 188 F C 0.813 176.765 175.800 0.253 0.000 1.341 188 F CA -0.130 58.064 58.000 0.323 0.000 1.201 188 F CB -0.118 38.964 39.000 0.136 0.000 1.058 188 F HN 0.760 nan 8.300 nan 0.000 0.514 189 S N -1.132 114.831 115.700 0.438 0.000 5.461 189 S HA 0.139 4.605 4.470 -0.006 0.000 0.132 189 S C 1.535 176.275 174.600 0.233 0.000 1.056 189 S CA -0.282 58.080 58.200 0.270 0.000 1.361 189 S CB 0.288 63.552 63.200 0.107 0.000 2.077 189 S HN 0.096 nan 8.310 nan 0.000 0.692 190 R N 2.064 122.623 120.500 0.098 0.000 2.152 190 R HA 0.077 4.413 4.340 -0.006 0.000 0.232 190 R C 1.036 177.320 176.300 -0.026 0.000 1.117 190 R CA 1.959 58.075 56.100 0.027 0.000 0.981 190 R CB -1.060 29.230 30.300 -0.016 0.000 0.870 190 R HN 0.503 nan 8.270 nan 0.000 0.451 191 D N -1.372 118.962 120.400 -0.111 0.000 2.310 191 D HA -0.132 4.504 4.640 -0.006 0.000 0.212 191 D C 0.543 176.524 176.300 -0.532 0.000 0.965 191 D CA 0.938 54.691 54.000 -0.412 0.000 0.879 191 D CB -0.067 40.318 40.800 -0.692 0.000 0.921 191 D HN 0.407 nan 8.370 nan 0.000 0.510 192 W N 0.283 121.599 121.300 0.027 0.000 3.008 192 W HA 0.259 4.915 4.660 -0.006 0.000 0.355 192 W C 2.086 178.638 176.519 0.056 0.000 1.095 192 W CA -0.524 56.852 57.345 0.052 0.000 1.738 192 W CB 0.018 29.530 29.460 0.087 0.000 1.091 192 W HN -0.094 nan 8.180 nan 0.000 0.574 193 Q N 0.971 120.871 119.800 0.166 0.000 2.167 193 Q HA -0.162 4.174 4.340 -0.006 0.000 0.202 193 Q C 2.152 178.217 176.000 0.109 0.000 0.970 193 Q CA 2.046 57.922 55.803 0.121 0.000 0.855 193 Q CB 0.025 28.803 28.738 0.067 0.000 0.911 193 Q HN 0.246 nan 8.270 nan 0.000 0.438 194 S N -1.909 113.853 115.700 0.102 0.000 2.489 194 S HA 0.132 4.598 4.470 -0.006 0.000 0.228 194 S C 1.473 176.181 174.600 0.180 0.000 0.995 194 S CA 0.644 58.915 58.200 0.119 0.000 0.934 194 S CB 0.390 63.655 63.200 0.108 0.000 0.771 194 S HN 0.633 nan 8.310 nan 0.000 0.522 195 G N 1.701 110.631 108.800 0.217 0.000 2.241 195 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.244 195 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.244 195 G C 1.044 176.185 174.900 0.401 0.000 0.998 195 G CA 0.298 45.578 45.100 0.299 0.000 0.621 195 G HN 0.526 nan 8.290 nan 0.000 0.519 196 R N 0.695 121.384 120.500 0.315 0.000 2.093 196 R HA 0.410 4.747 4.340 -0.006 0.000 0.224 196 R C 3.070 179.357 176.300 -0.022 0.000 1.101 196 R CA 1.486 57.757 56.100 0.285 0.000 0.979 196 R CB -0.322 30.154 30.300 0.294 0.000 0.877 196 R HN 0.529 nan 8.270 nan 0.000 0.441 197 A N 1.007 123.764 122.820 -0.106 0.000 2.019 197 A HA -0.106 4.210 4.320 -0.006 0.000 0.219 197 A C 2.035 179.608 177.584 -0.018 0.000 1.164 197 A CA 1.103 52.947 52.037 -0.321 0.000 0.644 197 A CB -0.397 18.155 19.000 -0.746 0.000 0.805 197 A HN 0.165 nan 8.150 nan 0.000 0.449 198 L N -0.947 120.426 121.223 0.250 0.000 2.023 198 L HA -0.046 4.290 4.340 -0.006 0.000 0.205 198 L C 2.894 179.867 176.870 0.172 0.000 1.073 198 L CA 1.103 56.140 54.840 0.329 0.000 0.745 198 L CB -0.884 41.416 42.059 0.402 0.000 0.900 198 L HN 0.438 nan 8.230 nan 0.000 0.435 199 G N -0.274 108.628 108.800 0.170 0.000 2.505 199 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.220 199 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.220 199 G C 1.724 176.378 174.900 -0.410 0.000 1.145 199 G CA 1.024 46.078 45.100 -0.076 0.000 0.761 199 G HN 0.485 nan 8.290 nan 0.000 0.571 200 A N 0.199 122.495 122.820 -0.873 0.000 1.898 200 A HA 0.112 4.428 4.320 -0.006 0.000 0.216 200 A C 2.359 179.598 177.584 -0.576 0.000 1.181 200 A CA 1.682 52.856 52.037 -1.437 0.000 0.620 200 A CB -0.402 17.345 19.000 -2.090 0.000 0.819 200 A HN 0.489 nan 8.150 nan 0.000 0.442 201 L N -0.208 120.838 121.223 -0.295 0.000 2.093 201 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 201 L C 2.272 179.138 176.870 -0.006 0.000 1.085 201 L CA 1.716 56.480 54.840 -0.127 0.000 0.755 201 L CB -0.355 41.655 42.059 -0.081 0.000 0.904 201 L HN 0.132 nan 8.230 nan 0.000 0.435 202 V N -0.520 119.440 119.914 0.076 0.000 2.453 202 V HA -0.229 3.887 4.120 -0.006 0.000 0.247 202 V C 2.180 178.375 176.094 0.168 0.000 1.048 202 V CA 1.828 64.272 62.300 0.241 0.000 1.049 202 V CB -0.563 31.451 31.823 0.318 0.000 0.672 202 V HN 0.477 nan 8.190 nan 0.000 0.457 203 D N -0.560 119.887 120.400 0.079 0.000 2.149 203 D HA -0.150 4.486 4.640 -0.006 0.000 0.201 203 D C 2.375 178.711 176.300 0.060 0.000 0.972 203 D CA 1.270 55.321 54.000 0.085 0.000 0.835 203 D CB -0.033 40.831 40.800 0.108 0.000 0.966 203 D HN 0.270 nan 8.370 nan 0.000 0.476 204 S N -1.321 114.380 115.700 0.002 0.000 2.387 204 S HA -0.195 4.272 4.470 -0.006 0.000 0.230 204 S C 2.002 176.626 174.600 0.039 0.000 1.035 204 S CA 1.368 59.562 58.200 -0.010 0.000 1.014 204 S CB -0.490 62.661 63.200 -0.082 0.000 0.836 204 S HN 0.488 nan 8.310 nan 0.000 0.466 205 C N 0.497 119.860 119.300 0.105 0.000 2.485 205 C HA 0.605 5.061 4.460 -0.006 0.000 0.278 205 C C 1.284 176.360 174.990 0.143 0.000 1.356 205 C CA 0.036 59.156 59.018 0.169 0.000 1.747 205 C CB -0.758 27.166 27.740 0.306 0.000 2.001 205 C HN 0.639 nan 8.230 nan 0.000 0.501 206 A N 0.599 123.496 122.820 0.128 0.000 3.007 206 A HA 0.545 4.862 4.320 -0.006 0.000 0.314 206 A C -3.011 174.617 177.584 0.073 0.000 1.153 206 A CA -0.664 51.433 52.037 0.101 0.000 0.780 206 A CB 0.133 19.208 19.000 0.125 0.000 1.258 206 A HN 0.148 nan 8.150 nan 0.000 0.460 207 P HA 0.346 nan 4.420 nan 0.000 0.264 207 P C 1.218 178.538 177.300 0.033 0.000 1.193 207 P CA 2.157 65.288 63.100 0.052 0.000 0.763 207 P CB 0.965 32.688 31.700 0.039 0.000 0.810 208 G N 1.944 110.772 108.800 0.046 0.000 2.231 208 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.206 208 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.206 208 G C 0.814 175.736 174.900 0.037 0.000 0.996 208 G CA -0.043 45.072 45.100 0.024 0.000 0.645 208 G HN 0.453 nan 8.290 nan 0.000 0.498 209 L N -0.226 121.040 121.223 0.071 0.000 2.095 209 L HA 0.136 4.472 4.340 -0.006 0.000 0.204 209 L C 1.106 178.102 176.870 0.210 0.000 1.080 209 L CA 1.578 56.494 54.840 0.126 0.000 0.759 209 L CB -0.004 42.163 42.059 0.179 0.000 0.914 209 L HN 0.433 nan 8.230 nan 0.000 0.439 210 C N 0.079 119.506 119.300 0.212 0.000 3.495 210 C HA 0.253 4.709 4.460 -0.006 0.000 0.201 210 C C -1.071 174.030 174.990 0.184 0.000 1.408 210 C CA -0.932 58.243 59.018 0.262 0.000 1.367 210 C CB 0.206 28.103 27.740 0.261 0.000 1.845 210 C HN 0.222 nan 8.230 nan 0.000 0.500 211 P HA -0.077 nan 4.420 nan 0.000 0.222 211 P C 0.637 177.904 177.300 -0.056 0.000 1.153 211 P CA 1.644 64.788 63.100 0.075 0.000 0.798 211 P CB 0.185 31.916 31.700 0.051 0.000 0.796 212 D N -0.539 119.830 120.400 -0.052 0.000 2.491 212 D HA -0.061 4.576 4.640 -0.006 0.000 0.228 212 D C 1.742 177.729 176.300 -0.523 0.000 1.183 212 D CA -0.713 53.180 54.000 -0.178 0.000 0.827 212 D CB -1.258 39.568 40.800 0.043 0.000 0.989 212 D HN 0.359 nan 8.370 nan 0.000 0.494 213 W N 0.732 121.535 121.300 -0.828 0.000 2.338 213 W HA -0.176 4.480 4.660 -0.006 0.000 0.304 213 W C 0.664 176.716 176.519 -0.778 0.000 1.212 213 W CA 0.902 57.324 57.345 -1.538 0.000 1.264 213 W CB -0.958 27.829 29.460 -1.121 0.000 1.142 213 W HN -0.045 nan 8.180 nan 0.000 0.512 214 D N 1.262 120.956 120.400 -1.175 0.000 2.350 214 D HA -0.142 4.494 4.640 -0.006 0.000 0.216 214 D C 2.136 178.219 176.300 -0.362 0.000 0.968 214 D CA 1.807 55.244 54.000 -0.939 0.000 0.894 214 D CB -0.170 39.764 40.800 -1.444 0.000 0.909 214 D HN 0.225 nan 8.370 nan 0.000 0.520 215 S N -1.353 114.194 115.700 -0.255 0.000 2.557 215 S HA 0.091 4.558 4.470 -0.006 0.000 0.223 215 S C 0.223 174.943 174.600 0.199 0.000 0.969 215 S CA -0.834 57.347 58.200 -0.032 0.000 0.927 215 S CB -0.267 62.911 63.200 -0.036 0.000 0.806 215 S HN 0.040 nan 8.310 nan 0.000 0.489 216 W N 2.755 124.072 121.300 0.029 0.000 2.218 216 W HA 0.429 5.084 4.660 -0.007 0.000 0.326 216 W C 0.281 176.833 176.519 0.055 0.000 1.276 216 W CA -1.549 55.836 57.345 0.067 0.000 1.210 216 W CB 0.015 29.552 29.460 0.128 0.000 1.143 216 W HN 0.154 nan 8.180 nan 0.000 0.563 217 D N 2.044 122.586 120.400 0.237 0.000 2.338 217 D HA 0.232 4.868 4.640 -0.006 0.000 0.255 217 D C 0.990 177.365 176.300 0.126 0.000 1.237 217 D CA 0.107 54.186 54.000 0.132 0.000 0.883 217 D CB 1.106 41.947 40.800 0.068 0.000 1.087 217 D HN 0.388 nan 8.370 nan 0.000 0.485 218 A N 3.018 125.910 122.820 0.120 0.000 2.216 218 A HA -0.109 4.207 4.320 -0.006 0.000 0.214 218 A C 1.900 179.525 177.584 0.069 0.000 1.160 218 A CA 1.213 53.314 52.037 0.106 0.000 0.725 218 A CB -0.345 18.710 19.000 0.091 0.000 0.784 218 A HN 0.544 nan 8.150 nan 0.000 0.472 219 S N -1.117 114.614 115.700 0.052 0.000 2.603 219 S HA 0.119 4.585 4.470 -0.006 0.000 0.220 219 S C 0.637 175.252 174.600 0.025 0.000 0.967 219 S CA 0.273 58.493 58.200 0.033 0.000 0.920 219 S CB -0.193 63.023 63.200 0.025 0.000 0.773 219 S HN 0.455 nan 8.310 nan 0.000 0.529 220 K N 1.945 122.362 120.400 0.027 0.000 2.961 220 K HA 0.316 4.632 4.320 -0.006 0.000 0.187 220 K C -2.227 174.378 176.600 0.009 0.000 1.110 220 K CA -1.983 54.306 56.287 0.003 0.000 0.968 220 K CB 1.425 33.909 32.500 -0.026 0.000 1.287 220 K HN 0.173 nan 8.250 nan 0.000 0.578 221 P HA -0.133 nan 4.420 nan 0.000 0.219 221 P C 1.238 178.560 177.300 0.037 0.000 1.150 221 P CA 0.879 64.011 63.100 0.054 0.000 0.814 221 P CB 0.329 32.063 31.700 0.057 0.000 0.787 222 V N 0.390 120.311 119.914 0.012 0.000 2.283 222 V HA -0.164 3.952 4.120 -0.006 0.000 0.243 222 V C 2.611 178.689 176.094 -0.027 0.000 1.039 222 V CA 2.511 64.812 62.300 0.002 0.000 1.016 222 V CB -2.021 29.802 31.823 -0.000 0.000 0.650 222 V HN 0.130 nan 8.190 nan 0.000 0.449 223 T N 0.903 115.424 114.554 -0.055 0.000 2.685 223 T HA -0.222 4.124 4.350 -0.006 0.000 0.268 223 T C 1.789 176.371 174.700 -0.197 0.000 1.034 223 T CA 1.925 63.959 62.100 -0.109 0.000 1.149 223 T CB -0.396 68.399 68.868 -0.122 0.000 0.860 223 T HN 0.442 nan 8.240 nan 0.000 0.449 224 N N 1.257 119.838 118.700 -0.198 0.000 2.171 224 N HA 0.068 4.804 4.740 -0.006 0.000 0.184 224 N C 2.195 177.664 175.510 -0.067 0.000 1.021 224 N CA 1.238 54.092 53.050 -0.328 0.000 0.854 224 N CB -0.657 37.823 38.487 -0.011 0.000 0.994 224 N HN 0.439 nan 8.380 nan 0.000 0.426 225 A N 1.495 124.340 122.820 0.041 0.000 1.902 225 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 225 A C 2.289 179.918 177.584 0.075 0.000 1.181 225 A CA 1.643 53.744 52.037 0.106 0.000 0.623 225 A CB -0.514 18.533 19.000 0.079 0.000 0.818 225 A HN 0.308 nan 8.150 nan 0.000 0.443 226 R N -0.067 120.443 120.500 0.016 0.000 2.075 226 R HA -0.181 4.155 4.340 -0.006 0.000 0.232 226 R C 2.054 178.376 176.300 0.037 0.000 1.126 226 R CA 1.982 58.091 56.100 0.015 0.000 0.963 226 R CB -0.303 29.990 30.300 -0.011 0.000 0.858 226 R HN 0.496 nan 8.270 nan 0.000 0.435 227 E N 0.530 120.723 120.200 -0.012 0.000 2.051 227 E HA -0.118 4.228 4.350 -0.006 0.000 0.192 227 E C 1.778 178.490 176.600 0.187 0.000 0.991 227 E CA 1.852 58.266 56.400 0.024 0.000 0.799 227 E CB -0.402 29.203 29.700 -0.157 0.000 0.748 227 E HN 0.426 nan 8.360 nan 0.000 0.449 228 A N 0.343 123.333 122.820 0.283 0.000 1.908 228 A HA -0.164 4.152 4.320 -0.006 0.000 0.218 228 A C 2.319 180.106 177.584 0.337 0.000 1.181 228 A CA 2.058 54.346 52.037 0.418 0.000 0.627 228 A CB -0.540 18.753 19.000 0.489 0.000 0.818 228 A HN 0.408 nan 8.150 nan 0.000 0.445 229 M N -1.826 117.930 119.600 0.260 0.000 2.447 229 M HA -0.033 4.443 4.480 -0.006 0.000 0.264 229 M C 2.251 178.673 176.300 0.203 0.000 1.095 229 M CA 1.009 56.471 55.300 0.269 0.000 1.125 229 M CB 0.069 32.742 32.600 0.121 0.000 1.389 229 M HN 0.425 nan 8.290 nan 0.000 0.459 230 Q N 0.710 120.602 119.800 0.153 0.000 2.049 230 Q HA -0.116 4.220 4.340 -0.006 0.000 0.198 230 Q C 2.043 178.125 176.000 0.136 0.000 0.971 230 Q CA 1.658 57.526 55.803 0.108 0.000 0.833 230 Q CB -0.098 28.691 28.738 0.085 0.000 0.896 230 Q HN 0.363 nan 8.270 nan 0.000 0.434 231 Q N -0.489 119.447 119.800 0.227 0.000 2.135 231 Q HA -0.100 4.236 4.340 -0.006 0.000 0.204 231 Q C 1.862 178.043 176.000 0.301 0.000 0.981 231 Q CA 1.543 57.546 55.803 0.333 0.000 0.856 231 Q CB -0.391 28.576 28.738 0.381 0.000 0.902 231 Q HN 0.471 nan 8.270 nan 0.000 0.425 232 A N 0.961 123.942 122.820 0.268 0.000 2.014 232 A HA -0.155 4.161 4.320 -0.006 0.000 0.218 232 A C 1.866 179.497 177.584 0.078 0.000 1.163 232 A CA 1.389 53.552 52.037 0.211 0.000 0.652 232 A CB -0.233 18.940 19.000 0.289 0.000 0.808 232 A HN 0.234 nan 8.150 nan 0.000 0.449 233 D N 0.387 120.829 120.400 0.069 0.000 2.077 233 D HA -0.138 4.499 4.640 -0.006 0.000 0.196 233 D C 1.138 177.368 176.300 -0.117 0.000 0.986 233 D CA 1.474 55.464 54.000 -0.016 0.000 0.829 233 D CB -0.199 40.599 40.800 -0.003 0.000 0.983 233 D HN 0.302 nan 8.370 nan 0.000 0.453 234 D N -1.005 119.268 120.400 -0.212 0.000 2.144 234 D HA -0.117 4.520 4.640 -0.006 0.000 0.200 234 D C 1.688 177.552 176.300 -0.727 0.000 0.978 234 D CA 0.890 54.542 54.000 -0.580 0.000 0.833 234 D CB -0.369 39.932 40.800 -0.832 0.000 0.961 234 D HN 0.473 nan 8.370 nan 0.000 0.470 235 W N -0.521 120.805 121.300 0.043 0.000 2.940 235 W HA 0.359 5.015 4.660 -0.006 0.000 0.297 235 W C 1.627 178.165 176.519 0.031 0.000 1.149 235 W CA -0.262 57.108 57.345 0.043 0.000 1.564 235 W CB 0.440 29.939 29.460 0.064 0.000 1.010 235 W HN -0.173 nan 8.180 nan 0.000 0.578 236 L N -0.143 121.182 121.223 0.170 0.000 2.731 236 L HA 0.414 4.750 4.340 -0.006 0.000 0.240 236 L C 1.738 178.583 176.870 -0.041 0.000 1.120 236 L CA 0.693 55.576 54.840 0.072 0.000 0.913 236 L CB 0.165 42.254 42.059 0.051 0.000 1.213 236 L HN 0.161 nan 8.230 nan 0.000 0.515 237 G N 0.820 109.583 108.800 -0.063 0.000 2.157 237 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.248 237 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.248 237 G C 0.245 175.059 174.900 -0.143 0.000 0.979 237 G CA -0.336 44.704 45.100 -0.100 0.000 0.650 237 G HN 0.130 nan 8.290 nan 0.000 0.529 238 I N 3.126 123.585 120.570 -0.184 0.000 2.329 238 I HA 0.245 4.411 4.170 -0.006 0.000 0.295 238 I C -1.390 174.684 176.117 -0.071 0.000 1.109 238 I CA -2.664 58.484 61.300 -0.252 0.000 1.297 238 I CB -0.009 37.685 38.000 -0.510 0.000 1.433 238 I HN 0.025 nan 8.210 nan 0.000 0.509 239 P HA 0.112 nan 4.420 nan 0.000 0.274 239 P C -0.708 176.703 177.300 0.185 0.000 1.237 239 P CA -0.491 62.630 63.100 0.035 0.000 0.793 239 P CB 0.753 32.438 31.700 -0.024 0.000 0.977 240 Q N 0.758 120.642 119.800 0.140 0.000 3.150 240 Q HA 0.115 4.451 4.340 -0.006 0.000 0.297 240 Q C 1.260 177.329 176.000 0.115 0.000 1.382 240 Q CA -0.362 55.520 55.803 0.133 0.000 1.059 240 Q CB -0.130 28.632 28.738 0.041 0.000 1.559 240 Q HN 0.299 nan 8.270 nan 0.000 0.548 241 V N -1.225 118.819 119.914 0.218 0.000 2.970 241 V HA 0.045 4.161 4.120 -0.006 0.000 0.260 241 V C 0.871 177.072 176.094 0.179 0.000 1.100 241 V CA 0.855 63.284 62.300 0.215 0.000 1.122 241 V CB -0.272 31.744 31.823 0.322 0.000 0.721 241 V HN 0.478 nan 8.190 nan 0.000 0.483 242 I N 1.414 122.046 120.570 0.103 0.000 2.603 242 I HA 0.569 4.736 4.170 -0.006 0.000 0.300 242 I C 0.486 176.554 176.117 -0.082 0.000 1.017 242 I CA -0.329 60.977 61.300 0.010 0.000 1.098 242 I CB 2.212 40.206 38.000 -0.010 0.000 1.279 242 I HN 0.320 nan 8.210 nan 0.000 0.437 243 T N 2.969 117.496 114.554 -0.044 0.000 2.874 243 T HA 0.443 4.790 4.350 -0.006 0.000 0.281 243 T C -2.083 172.576 174.700 -0.068 0.000 0.994 243 T CA -1.542 60.529 62.100 -0.049 0.000 1.015 243 T CB 1.398 70.258 68.868 -0.013 0.000 1.028 243 T HN 0.351 nan 8.240 nan 0.000 0.523 244 P HA -0.081 nan 4.420 nan 0.000 0.215 244 P C 1.299 178.594 177.300 -0.009 0.000 1.157 244 P CA 1.141 64.220 63.100 -0.035 0.000 0.874 244 P CB 0.033 31.723 31.700 -0.016 0.000 0.790 245 E N -0.347 119.852 120.200 -0.002 0.000 2.118 245 E HA -0.195 4.151 4.350 -0.006 0.000 0.195 245 E C 1.950 178.562 176.600 0.020 0.000 0.992 245 E CA 1.262 57.669 56.400 0.012 0.000 0.804 245 E CB -0.669 29.039 29.700 0.013 0.000 0.741 245 E HN 0.433 nan 8.360 nan 0.000 0.458 246 E N 0.009 120.217 120.200 0.014 0.000 2.107 246 E HA -0.067 4.279 4.350 -0.006 0.000 0.191 246 E C 2.098 178.714 176.600 0.028 0.000 0.982 246 E CA 0.503 56.919 56.400 0.027 0.000 0.809 246 E CB -0.048 29.666 29.700 0.023 0.000 0.756 246 E HN 0.243 nan 8.360 nan 0.000 0.459 247 I N 0.989 121.563 120.570 0.008 0.000 2.439 247 I HA -0.156 4.010 4.170 -0.006 0.000 0.251 247 I C 1.966 178.125 176.117 0.070 0.000 1.139 247 I CA 0.826 62.138 61.300 0.021 0.000 1.438 247 I CB 0.315 38.294 38.000 -0.035 0.000 1.085 247 I HN 0.028 nan 8.210 nan 0.000 0.427 248 V N -2.135 117.817 119.914 0.064 0.000 3.633 248 V HA 0.115 4.231 4.120 -0.006 0.000 0.283 248 V C 0.738 176.861 176.094 0.048 0.000 1.305 248 V CA -0.260 62.084 62.300 0.074 0.000 1.153 248 V CB -0.835 31.032 31.823 0.073 0.000 0.950 248 V HN 0.213 nan 8.190 nan 0.000 0.432 249 D N 2.123 122.547 120.400 0.039 0.000 2.424 249 D HA 0.131 4.767 4.640 -0.006 0.000 0.244 249 D C -1.232 175.063 176.300 -0.009 0.000 1.134 249 D CA -1.196 52.819 54.000 0.025 0.000 0.881 249 D CB 2.151 42.979 40.800 0.047 0.000 1.191 249 D HN 0.164 nan 8.370 nan 0.000 0.445 250 P HA -0.126 nan 4.420 nan 0.000 0.216 250 P C 0.366 177.559 177.300 -0.177 0.000 1.150 250 P CA 1.158 64.209 63.100 -0.081 0.000 0.843 250 P CB 0.295 31.948 31.700 -0.078 0.000 0.787 251 N N -0.988 117.553 118.700 -0.266 0.000 2.275 251 N HA 0.068 4.804 4.740 -0.006 0.000 0.236 251 N C -0.116 175.158 175.510 -0.393 0.000 1.154 251 N CA -0.250 52.450 53.050 -0.583 0.000 0.866 251 N CB 0.735 38.456 38.487 -1.277 0.000 1.093 251 N HN -0.009 nan 8.380 nan 0.000 0.515 252 V N 3.102 122.939 119.914 -0.128 0.000 2.617 252 V HA -0.091 4.025 4.120 -0.006 0.000 0.304 252 V C 0.241 176.303 176.094 -0.054 0.000 1.040 252 V CA 0.005 62.295 62.300 -0.016 0.000 1.149 252 V CB 0.230 32.068 31.823 0.026 0.000 0.914 252 V HN 0.339 nan 8.190 nan 0.000 0.487 253 D N 4.653 125.052 120.400 -0.001 0.000 2.313 253 D HA 0.045 4.681 4.640 -0.006 0.000 0.247 253 D C 0.835 177.085 176.300 -0.083 0.000 1.094 253 D CA 0.018 53.981 54.000 -0.061 0.000 0.925 253 D CB 1.168 41.945 40.800 -0.038 0.000 1.188 253 D HN 0.789 nan 8.370 nan 0.000 0.430 254 E N 0.784 120.884 120.200 -0.165 0.000 2.150 254 E HA -0.259 4.087 4.350 -0.006 0.000 0.193 254 E C 1.197 177.697 176.600 -0.166 0.000 0.985 254 E CA 0.874 57.211 56.400 -0.105 0.000 0.814 254 E CB -0.309 29.360 29.700 -0.051 0.000 0.752 254 E HN 0.464 nan 8.360 nan 0.000 0.466 255 H N 0.866 119.773 119.070 -0.272 0.000 2.389 255 H HA 0.039 4.591 4.556 -0.006 0.000 0.299 255 H C 2.266 177.533 175.328 -0.101 0.000 1.081 255 H CA 1.395 57.122 56.048 -0.534 0.000 1.345 255 H CB -0.220 28.930 29.762 -1.021 0.000 1.393 255 H HN 0.191 nan 8.280 nan 0.000 0.520 256 S N 0.141 115.887 115.700 0.076 0.000 2.353 256 S HA -0.110 4.356 4.470 -0.006 0.000 0.222 256 S C 2.580 177.260 174.600 0.133 0.000 1.035 256 S CA 1.273 59.557 58.200 0.140 0.000 1.025 256 S CB -0.374 62.867 63.200 0.068 0.000 0.902 256 S HN 0.136 nan 8.310 nan 0.000 0.440 257 V N 2.121 122.071 119.914 0.060 0.000 2.343 257 V HA -0.210 3.906 4.120 -0.006 0.000 0.247 257 V C 2.247 178.313 176.094 -0.048 0.000 1.051 257 V CA 1.759 64.073 62.300 0.022 0.000 1.036 257 V CB -0.700 31.125 31.823 0.003 0.000 0.654 257 V HN 0.458 nan 8.190 nan 0.000 0.451 258 M N -0.282 119.235 119.600 -0.139 0.000 2.080 258 M HA -0.197 4.279 4.480 -0.006 0.000 0.260 258 M C 2.309 178.598 176.300 -0.019 0.000 1.068 258 M CA 2.331 57.481 55.300 -0.249 0.000 1.109 258 M CB -0.910 31.584 32.600 -0.177 0.000 1.342 258 M HN 0.397 nan 8.290 nan 0.000 0.405 259 T N -0.132 114.510 114.554 0.146 0.000 2.597 259 T HA -0.264 4.082 4.350 -0.006 0.000 0.267 259 T C 1.538 176.324 174.700 0.144 0.000 1.053 259 T CA 2.000 64.163 62.100 0.105 0.000 1.165 259 T CB -0.707 68.261 68.868 0.166 0.000 0.863 259 T HN 0.403 nan 8.240 nan 0.000 0.427 260 Y N 1.796 122.146 120.300 0.084 0.000 2.097 260 Y HA -0.089 4.457 4.550 -0.007 0.000 0.282 260 Y C 2.069 178.057 175.900 0.147 0.000 1.152 260 Y CA 1.202 59.368 58.100 0.111 0.000 1.136 260 Y CB -0.588 37.926 38.460 0.090 0.000 0.975 260 Y HN 0.144 nan 8.280 nan 0.000 0.498 261 L N -0.065 121.133 121.223 -0.041 0.000 2.291 261 L HA -0.137 4.199 4.340 -0.006 0.000 0.214 261 L C 2.430 179.290 176.870 -0.016 0.000 1.120 261 L CA 1.226 56.008 54.840 -0.097 0.000 0.799 261 L CB -0.710 41.221 42.059 -0.213 0.000 0.925 261 L HN 0.345 nan 8.230 nan 0.000 0.446 262 S N -1.121 114.539 115.700 -0.067 0.000 2.489 262 S HA -0.138 4.328 4.470 -0.006 0.000 0.228 262 S C 1.691 176.229 174.600 -0.104 0.000 0.995 262 S CA 0.296 58.435 58.200 -0.102 0.000 0.934 262 S CB -0.188 62.947 63.200 -0.108 0.000 0.771 262 S HN 0.509 nan 8.310 nan 0.000 0.522 263 Q N -0.117 119.633 119.800 -0.083 0.000 2.369 263 Q HA 0.104 4.440 4.340 -0.006 0.000 0.206 263 Q C 1.174 177.023 176.000 -0.252 0.000 0.963 263 Q CA 0.889 56.601 55.803 -0.153 0.000 0.894 263 Q CB -0.424 28.179 28.738 -0.225 0.000 0.965 263 Q HN 0.643 nan 8.270 nan 0.000 0.475 264 F N 1.291 121.050 119.950 -0.318 0.000 2.206 264 F HA -0.078 4.446 4.527 -0.005 0.000 0.298 264 F C -0.505 175.018 175.800 -0.462 0.000 1.090 264 F CA 0.797 58.622 58.000 -0.292 0.000 1.323 264 F CB -0.563 38.347 39.000 -0.150 0.000 1.028 264 F HN 0.120 nan 8.300 nan 0.000 0.492 265 P HA -0.018 nan 4.420 nan 0.000 0.252 265 P C 1.086 178.165 177.300 -0.367 0.000 1.211 265 P CA 0.939 63.547 63.100 -0.820 0.000 0.824 265 P CB 0.079 30.801 31.700 -1.631 0.000 1.077 266 K N 1.049 121.288 120.400 -0.268 0.000 2.283 266 K HA 0.045 4.361 4.320 -0.006 0.000 0.202 266 K C 1.587 178.125 176.600 -0.103 0.000 1.048 266 K CA 0.879 57.081 56.287 -0.142 0.000 0.948 266 K CB -0.354 32.096 32.500 -0.085 0.000 0.742 266 K HN -0.083 nan 8.250 nan 0.000 0.458 267 A N 0.955 123.701 122.820 -0.125 0.000 2.412 267 A HA 0.046 4.362 4.320 -0.006 0.000 0.253 267 A C -0.079 177.488 177.584 -0.028 0.000 1.334 267 A CA -0.152 51.835 52.037 -0.083 0.000 0.929 267 A CB -0.316 18.611 19.000 -0.122 0.000 0.983 267 A HN 0.152 nan 8.150 nan 0.000 0.508 268 K N -0.649 119.733 120.400 -0.030 0.000 3.772 268 K HA -0.191 4.125 4.320 -0.006 0.000 0.274 268 K C 0.263 176.947 176.600 0.140 0.000 0.815 268 K CA 1.133 57.446 56.287 0.044 0.000 0.642 268 K CB -2.494 30.030 32.500 0.041 0.000 1.709 268 K HN 0.675 nan 8.250 nan 0.000 0.438 269 L N 0.000 121.359 121.223 0.227 0.000 2.949 269 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 269 L CA 0.000 55.038 54.840 0.329 0.000 0.813 269 L CB 0.000 42.298 42.059 0.398 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502