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 1uf3_1_B DATA FIRST_RESID 3 DATA SEQUENCE RTVRYILATS NPXGDLEALE KFVKLAPDTG ADAIALIGNL XPKAAKSRDY DATA SEQUENCE AAFFRILSEA HLPTAYVPGP QDAPIWEYLR EAANVELVHP EXRNVHETFT DATA SEQUENCE FWRGPYLVAG VGGEIADEGE PEEHEALRYP AWVAEYRLKA LWELKDYPKI DATA SEQUENCE FLFHTXPYHK GLNEQGSHEV AHLIKTHNPL LVLVAGKGQK HEXLGASWVV DATA SEQUENCE VPGDLSEGEY SLLDLRARKL ETGNVR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.339 176.300 0.066 0.000 0.893 3 R CA 0.000 56.128 56.100 0.046 0.000 0.921 3 R CB 0.000 30.329 30.300 0.049 0.000 0.687 4 T N 1.442 116.045 114.554 0.082 0.000 2.902 4 T HA 0.109 4.462 4.350 0.004 0.000 0.301 4 T C 0.326 175.117 174.700 0.151 0.000 1.012 4 T CA -0.158 62.022 62.100 0.133 0.000 1.151 4 T CB 0.549 69.493 68.868 0.126 0.000 0.946 4 T HN 0.294 nan 8.240 nan 0.000 0.542 5 V N 5.550 125.596 119.914 0.220 0.000 2.458 5 V HA 0.093 4.216 4.120 0.004 0.000 0.287 5 V C 1.351 177.487 176.094 0.070 0.000 1.009 5 V CA 0.593 62.971 62.300 0.128 0.000 1.091 5 V CB 0.381 32.292 31.823 0.146 0.000 0.960 5 V HN 0.828 nan 8.190 nan 0.000 0.476 6 R N 3.840 124.318 120.500 -0.036 0.000 2.320 6 R HA 0.190 4.532 4.340 0.004 0.000 0.193 6 R C -0.297 175.791 176.300 -0.354 0.000 0.885 6 R CA -0.114 55.846 56.100 -0.235 0.000 1.085 6 R CB 0.488 30.547 30.300 -0.402 0.000 1.253 6 R HN 0.586 nan 8.270 nan 0.000 0.636 7 Y N 1.230 121.540 120.300 0.017 0.000 2.331 7 Y HA 0.458 5.011 4.550 0.004 0.000 0.338 7 Y C -0.359 175.541 175.900 -0.000 0.000 0.976 7 Y CA -0.760 57.353 58.100 0.021 0.000 1.137 7 Y CB 1.479 39.944 38.460 0.009 0.000 1.172 7 Y HN -0.024 nan 8.280 nan 0.000 0.478 8 I N 5.158 125.830 120.570 0.170 0.000 2.389 8 I HA 0.218 4.390 4.170 0.004 0.000 0.288 8 I C -1.056 175.149 176.117 0.148 0.000 0.999 8 I CA -0.949 60.424 61.300 0.122 0.000 1.129 8 I CB 1.610 39.705 38.000 0.158 0.000 1.288 8 I HN 0.381 nan 8.210 nan 0.000 0.444 9 L N 7.289 128.576 121.223 0.106 0.000 2.281 9 L HA 0.793 5.135 4.340 0.004 0.000 0.285 9 L C -0.126 176.922 176.870 0.296 0.000 1.074 9 L CA 0.347 55.260 54.840 0.122 0.000 0.817 9 L CB 0.691 42.676 42.059 -0.122 0.000 1.168 9 L HN 0.742 nan 8.230 nan 0.000 0.434 10 A N 3.426 126.480 122.820 0.391 0.000 2.527 10 A HA 0.895 5.217 4.320 0.004 0.000 0.293 10 A C -0.513 177.264 177.584 0.322 0.000 1.117 10 A CA -0.129 52.129 52.037 0.368 0.000 0.723 10 A CB 1.903 21.022 19.000 0.200 0.000 1.313 10 A HN 0.718 nan 8.150 nan 0.000 0.411 11 T N -0.915 113.692 114.554 0.088 0.000 2.677 11 T HA 0.715 5.068 4.350 0.004 0.000 0.305 11 T C -1.063 173.594 174.700 -0.071 0.000 1.569 11 T CA 0.379 62.443 62.100 -0.060 0.000 0.984 11 T CB 1.118 69.757 68.868 -0.383 0.000 1.629 11 T HN 2.270 nan 8.240 nan 0.000 0.494 12 S N 1.139 116.796 115.700 -0.071 0.000 2.638 12 S HA 0.607 5.079 4.470 0.004 0.000 0.274 12 S C -0.303 174.280 174.600 -0.027 0.000 1.157 12 S CA -0.260 57.922 58.200 -0.030 0.000 0.826 12 S CB 1.230 64.418 63.200 -0.020 0.000 1.139 12 S HN 1.242 nan 8.310 nan 0.000 0.474 13 N N 1.488 120.195 118.700 0.012 0.000 2.686 13 N HA -0.097 4.645 4.740 0.004 0.000 0.261 13 N C -2.174 173.329 175.510 -0.012 0.000 1.001 13 N CA 1.005 54.063 53.050 0.014 0.000 0.764 13 N CB -0.593 37.915 38.487 0.035 0.000 0.898 13 N HN 0.605 nan 8.380 nan 0.000 0.544 17 D N 1.974 122.368 120.400 -0.010 0.000 2.498 17 D HA 0.210 4.852 4.640 0.004 0.000 0.229 17 D C 1.835 178.111 176.300 -0.039 0.000 1.188 17 D CA -0.237 53.750 54.000 -0.022 0.000 1.028 17 D CB 0.122 40.909 40.800 -0.021 0.000 1.087 17 D HN 0.248 nan 8.370 nan 0.000 0.510 18 L N 1.677 122.871 121.223 -0.048 0.000 2.275 18 L HA -0.077 4.265 4.340 0.004 0.000 0.215 18 L C 2.289 179.109 176.870 -0.082 0.000 1.119 18 L CA 0.621 55.408 54.840 -0.089 0.000 0.790 18 L CB -0.125 41.889 42.059 -0.075 0.000 0.919 18 L HN 0.376 nan 8.230 nan 0.000 0.443 19 E N 0.669 120.839 120.200 -0.051 0.000 2.047 19 E HA -0.204 4.148 4.350 0.004 0.000 0.191 19 E C 2.264 178.846 176.600 -0.030 0.000 0.987 19 E CA 1.205 57.582 56.400 -0.038 0.000 0.799 19 E CB 0.086 29.772 29.700 -0.024 0.000 0.752 19 E HN 0.458 nan 8.360 nan 0.000 0.449 20 A N 1.048 123.853 122.820 -0.024 0.000 1.930 20 A HA -0.149 4.173 4.320 0.004 0.000 0.217 20 A C 2.106 179.687 177.584 -0.005 0.000 1.175 20 A CA 0.924 52.960 52.037 -0.002 0.000 0.627 20 A CB -0.502 18.497 19.000 -0.001 0.000 0.815 20 A HN 0.315 nan 8.150 nan 0.000 0.443 21 L N -0.076 121.105 121.223 -0.071 0.000 2.083 21 L HA -0.118 4.224 4.340 0.004 0.000 0.209 21 L C 2.212 179.048 176.870 -0.057 0.000 1.083 21 L CA 2.400 57.168 54.840 -0.120 0.000 0.752 21 L CB -0.422 41.440 42.059 -0.329 0.000 0.899 21 L HN 0.558 nan 8.230 nan 0.000 0.433 22 E N -0.659 119.493 120.200 -0.079 0.000 2.106 22 E HA -0.221 4.132 4.350 0.004 0.000 0.192 22 E C 2.056 178.626 176.600 -0.051 0.000 0.984 22 E CA 0.969 57.323 56.400 -0.076 0.000 0.806 22 E CB 0.102 29.757 29.700 -0.076 0.000 0.750 22 E HN 0.536 nan 8.360 nan 0.000 0.458 23 K N -0.026 120.361 120.400 -0.022 0.000 2.025 23 K HA -0.149 4.174 4.320 0.004 0.000 0.207 23 K C 2.067 178.636 176.600 -0.053 0.000 1.049 23 K CA 1.246 57.517 56.287 -0.027 0.000 0.933 23 K CB -0.378 32.126 32.500 0.006 0.000 0.714 23 K HN 0.104 nan 8.250 nan 0.000 0.438 24 F N 2.049 121.900 119.950 -0.166 0.000 2.065 24 F HA -0.289 4.240 4.527 0.004 0.000 0.298 24 F C 1.990 177.647 175.800 -0.238 0.000 1.112 24 F CA 1.400 59.254 58.000 -0.244 0.000 1.212 24 F CB -0.492 38.402 39.000 -0.178 0.000 0.975 24 F HN -0.274 nan 8.300 nan 0.000 0.476 25 V N 0.681 120.514 119.914 -0.135 0.000 2.392 25 V HA -0.321 3.801 4.120 0.004 0.000 0.249 25 V C 2.245 178.176 176.094 -0.272 0.000 1.059 25 V CA 2.319 64.474 62.300 -0.241 0.000 1.051 25 V CB -0.688 31.062 31.823 -0.122 0.000 0.658 25 V HN 0.333 nan 8.190 nan 0.000 0.455 26 K N -0.511 119.765 120.400 -0.207 0.000 2.486 26 K HA 0.095 4.418 4.320 0.004 0.000 0.194 26 K C 1.785 178.264 176.600 -0.202 0.000 1.033 26 K CA 0.541 56.724 56.287 -0.172 0.000 1.004 26 K CB -0.023 32.409 32.500 -0.114 0.000 0.798 26 K HN 0.413 nan 8.250 nan 0.000 0.495 27 L N 0.050 121.092 121.223 -0.302 0.000 2.341 27 L HA -0.002 4.341 4.340 0.004 0.000 0.214 27 L C 2.404 179.090 176.870 -0.306 0.000 1.115 27 L CA 0.218 54.872 54.840 -0.309 0.000 0.820 27 L CB -0.408 41.375 42.059 -0.460 0.000 0.944 27 L HN 0.127 nan 8.230 nan 0.000 0.452 28 A N 1.133 123.739 122.820 -0.358 0.000 1.927 28 A HA -0.185 4.137 4.320 0.004 0.000 0.220 28 A C -0.161 177.313 177.584 -0.183 0.000 1.185 28 A CA 1.954 53.817 52.037 -0.290 0.000 0.639 28 A CB -1.690 17.142 19.000 -0.279 0.000 0.820 28 A HN 0.274 nan 8.150 nan 0.000 0.451 29 P HA -0.079 nan 4.420 nan 0.000 0.212 29 P C 0.424 177.664 177.300 -0.100 0.000 1.180 29 P CA 1.418 64.455 63.100 -0.104 0.000 0.906 29 P CB -0.185 31.465 31.700 -0.083 0.000 0.782 30 D N -1.991 118.350 120.400 -0.098 0.000 2.351 30 D HA -0.094 4.548 4.640 0.004 0.000 0.216 30 D C 1.751 177.994 176.300 -0.096 0.000 0.968 30 D CA 1.123 55.072 54.000 -0.084 0.000 0.899 30 D CB -0.885 39.873 40.800 -0.069 0.000 0.907 30 D HN 0.126 nan 8.370 nan 0.000 0.514 31 T N -1.429 113.054 114.554 -0.118 0.000 3.067 31 T HA 0.186 4.539 4.350 0.004 0.000 0.261 31 T C 1.471 176.076 174.700 -0.158 0.000 1.110 31 T CA 1.010 63.036 62.100 -0.122 0.000 1.113 31 T CB -0.184 68.605 68.868 -0.131 0.000 0.917 31 T HN 0.292 nan 8.240 nan 0.000 0.499 32 G N 1.177 109.891 108.800 -0.143 0.000 2.153 32 G HA2 -0.150 3.813 3.960 0.004 0.000 0.252 32 G HA3 -0.150 3.813 3.960 0.004 0.000 0.252 32 G C 0.242 175.078 174.900 -0.107 0.000 0.994 32 G CA 0.226 45.236 45.100 -0.150 0.000 0.698 32 G HN 0.956 nan 8.290 nan 0.000 0.521 33 A N -0.272 122.499 122.820 -0.082 0.000 2.498 33 A HA 0.492 4.815 4.320 0.004 0.000 0.239 33 A C 1.186 178.756 177.584 -0.024 0.000 1.068 33 A CA 0.877 52.902 52.037 -0.020 0.000 0.766 33 A CB 0.327 19.282 19.000 -0.074 0.000 1.003 33 A HN 0.263 nan 8.150 nan 0.000 0.497 34 D N 0.364 120.765 120.400 0.001 0.000 2.355 34 D HA 0.363 5.006 4.640 0.004 0.000 0.206 34 D C 0.593 176.763 176.300 -0.216 0.000 1.010 34 D CA 1.532 55.494 54.000 -0.064 0.000 0.875 34 D CB 0.471 41.259 40.800 -0.020 0.000 0.966 34 D HN 0.745 nan 8.370 nan 0.000 0.512 35 A N 0.037 122.700 122.820 -0.261 0.000 2.586 35 A HA 0.666 4.989 4.320 0.004 0.000 0.290 35 A C -1.629 175.816 177.584 -0.232 0.000 1.086 35 A CA -0.598 51.157 52.037 -0.470 0.000 0.665 35 A CB 1.128 19.402 19.000 -1.211 0.000 1.279 35 A HN -0.008 nan 8.150 nan 0.000 0.423 36 I N 0.105 120.594 120.570 -0.136 0.000 2.608 36 I HA 0.664 4.837 4.170 0.004 0.000 0.295 36 I C 0.090 176.412 176.117 0.342 0.000 1.049 36 I CA -0.659 60.718 61.300 0.128 0.000 1.063 36 I CB 2.228 40.320 38.000 0.153 0.000 1.248 36 I HN 0.873 nan 8.210 nan 0.000 0.424 37 A N 6.819 129.869 122.820 0.382 0.000 2.374 37 A HA 0.857 5.179 4.320 0.004 0.000 0.305 37 A C -1.498 176.266 177.584 0.301 0.000 1.053 37 A CA -0.455 51.810 52.037 0.380 0.000 0.726 37 A CB 1.578 20.769 19.000 0.319 0.000 1.229 37 A HN 0.708 nan 8.150 nan 0.000 0.431 38 L N 3.338 124.745 121.223 0.306 0.000 2.438 38 L HA 0.751 5.093 4.340 0.004 0.000 0.270 38 L C -1.558 175.444 176.870 0.219 0.000 0.972 38 L CA -0.576 54.399 54.840 0.225 0.000 0.831 38 L CB 1.426 43.629 42.059 0.240 0.000 1.273 38 L HN 0.684 nan 8.230 nan 0.000 0.405 39 I N 3.734 124.380 120.570 0.126 0.000 2.525 39 I HA 0.522 4.694 4.170 0.004 0.000 0.301 39 I C 1.052 177.229 176.117 0.100 0.000 0.992 39 I CA -0.451 60.918 61.300 0.115 0.000 1.162 39 I CB 1.855 39.899 38.000 0.073 0.000 1.332 39 I HN 0.711 nan 8.210 nan 0.000 0.458 40 G N 3.509 112.365 108.800 0.093 0.000 2.631 40 G HA2 0.080 4.042 3.960 0.004 0.000 0.271 40 G HA3 0.080 4.042 3.960 0.004 0.000 0.271 40 G C -0.088 174.890 174.900 0.130 0.000 1.302 40 G CA -0.586 44.527 45.100 0.022 0.000 1.002 40 G HN 0.645 nan 8.290 nan 0.000 0.519 41 N N 0.144 118.853 118.700 0.016 0.000 2.483 41 N HA 0.088 4.830 4.740 0.004 0.000 0.264 41 N C 0.619 176.036 175.510 -0.156 0.000 1.197 41 N CA 0.091 53.068 53.050 -0.120 0.000 0.927 41 N CB 1.055 39.463 38.487 -0.131 0.000 1.065 41 N HN 0.258 nan 8.380 nan 0.000 0.461 45 K N 0.379 120.750 120.400 -0.049 0.000 2.103 45 K HA -0.114 4.209 4.320 0.004 0.000 0.207 45 K C 1.491 178.091 176.600 0.000 0.000 1.048 45 K CA 1.840 58.112 56.287 -0.025 0.000 0.930 45 K CB -0.513 31.965 32.500 -0.035 0.000 0.716 45 K HN 0.514 nan 8.250 nan 0.000 0.444 46 A N 0.907 123.722 122.820 -0.009 0.000 2.121 46 A HA 0.095 4.417 4.320 0.004 0.000 0.218 46 A C 0.994 178.587 177.584 0.015 0.000 1.154 46 A CA 0.972 53.011 52.037 0.003 0.000 0.679 46 A CB -0.542 18.454 19.000 -0.006 0.000 0.795 46 A HN 0.456 nan 8.150 nan 0.000 0.458 47 A N -0.052 122.770 122.820 0.004 0.000 2.466 47 A HA 0.474 4.796 4.320 0.004 0.000 0.238 47 A C 0.478 178.132 177.584 0.116 0.000 1.074 47 A CA 0.167 52.208 52.037 0.006 0.000 0.774 47 A CB 0.270 19.197 19.000 -0.122 0.000 1.015 47 A HN 0.285 nan 8.150 nan 0.000 0.498 48 K N 0.182 120.661 120.400 0.131 0.000 2.261 48 K HA 0.472 4.795 4.320 0.004 0.000 0.242 48 K C 1.470 178.233 176.600 0.272 0.000 1.083 48 K CA -0.444 55.950 56.287 0.179 0.000 0.880 48 K CB 0.590 33.151 32.500 0.102 0.000 1.353 48 K HN 0.579 nan 8.250 nan 0.000 0.486 49 S N 1.228 117.051 115.700 0.205 0.000 2.368 49 S HA -0.243 4.229 4.470 0.004 0.000 0.226 49 S C 1.651 176.380 174.600 0.215 0.000 1.044 49 S CA 2.207 60.533 58.200 0.210 0.000 1.062 49 S CB -0.346 62.927 63.200 0.122 0.000 0.931 49 S HN 0.591 nan 8.310 nan 0.000 0.440 50 R N 1.491 122.075 120.500 0.141 0.000 2.193 50 R HA -0.056 4.286 4.340 0.004 0.000 0.229 50 R C 1.011 177.369 176.300 0.096 0.000 1.110 50 R CA 1.619 57.785 56.100 0.110 0.000 0.988 50 R CB -0.533 29.811 30.300 0.072 0.000 0.871 50 R HN 0.318 nan 8.270 nan 0.000 0.458 51 D N 0.582 121.033 120.400 0.084 0.000 2.123 51 D HA -0.130 4.513 4.640 0.004 0.000 0.200 51 D C 1.616 177.867 176.300 -0.082 0.000 0.976 51 D CA 1.239 55.224 54.000 -0.025 0.000 0.831 51 D CB -0.296 40.441 40.800 -0.104 0.000 0.974 51 D HN 0.299 nan 8.370 nan 0.000 0.469 52 Y N 1.715 122.007 120.300 -0.014 0.000 2.242 52 Y HA -0.087 4.465 4.550 0.004 0.000 0.291 52 Y C 2.589 178.531 175.900 0.070 0.000 1.137 52 Y CA 0.922 58.980 58.100 -0.071 0.000 1.181 52 Y CB -0.460 38.012 38.460 0.020 0.000 0.989 52 Y HN -0.076 nan 8.280 nan 0.000 0.527 53 A N 0.073 123.060 122.820 0.279 0.000 1.940 53 A HA -0.178 4.144 4.320 0.004 0.000 0.219 53 A C 2.425 180.118 177.584 0.182 0.000 1.176 53 A CA 1.880 54.072 52.037 0.258 0.000 0.631 53 A CB -1.163 17.943 19.000 0.177 0.000 0.814 53 A HN 0.409 nan 8.150 nan 0.000 0.446 54 A N -1.379 121.503 122.820 0.104 0.000 1.898 54 A HA 0.030 4.353 4.320 0.004 0.000 0.216 54 A C 2.042 179.641 177.584 0.026 0.000 1.181 54 A CA 1.387 53.454 52.037 0.050 0.000 0.620 54 A CB -0.679 18.331 19.000 0.017 0.000 0.819 54 A HN 0.625 nan 8.150 nan 0.000 0.442 55 F N -0.251 119.585 119.950 -0.191 0.000 2.046 55 F HA -0.201 4.328 4.527 0.004 0.000 0.297 55 F C 1.999 177.648 175.800 -0.252 0.000 1.123 55 F CA 2.084 59.895 58.000 -0.314 0.000 1.199 55 F CB -0.368 38.291 39.000 -0.568 0.000 0.972 55 F HN 0.245 nan 8.300 nan 0.000 0.474 56 F N 0.238 120.327 119.950 0.232 0.000 2.269 56 F HA -0.159 4.370 4.527 0.004 0.000 0.301 56 F C 2.479 178.254 175.800 -0.043 0.000 1.082 56 F CA 0.899 58.944 58.000 0.076 0.000 1.360 56 F CB -0.414 38.641 39.000 0.092 0.000 1.041 56 F HN -0.131 nan 8.300 nan 0.000 0.512 57 R N 0.437 121.018 120.500 0.135 0.000 2.073 57 R HA -0.144 4.199 4.340 0.004 0.000 0.234 57 R C 2.190 178.445 176.300 -0.074 0.000 1.134 57 R CA 1.650 57.770 56.100 0.034 0.000 0.952 57 R CB -0.645 29.678 30.300 0.039 0.000 0.850 57 R HN 0.321 nan 8.270 nan 0.000 0.433 58 I N 0.887 121.386 120.570 -0.118 0.000 2.226 58 I HA -0.290 3.882 4.170 0.004 0.000 0.245 58 I C 2.522 178.515 176.117 -0.206 0.000 1.100 58 I CA 1.127 62.322 61.300 -0.176 0.000 1.374 58 I CB -0.228 37.637 38.000 -0.225 0.000 1.057 58 I HN 0.189 nan 8.210 nan 0.000 0.413 59 L N 0.527 121.612 121.223 -0.231 0.000 2.046 59 L HA -0.228 4.114 4.340 0.004 0.000 0.208 59 L C 2.855 179.640 176.870 -0.143 0.000 1.077 59 L CA 2.042 56.784 54.840 -0.164 0.000 0.747 59 L CB -0.358 41.634 42.059 -0.111 0.000 0.896 59 L HN 0.421 nan 8.230 nan 0.000 0.432 60 S N -1.169 114.425 115.700 -0.177 0.000 2.419 60 S HA -0.194 4.279 4.470 0.004 0.000 0.235 60 S C 1.623 175.868 174.600 -0.591 0.000 1.019 60 S CA 0.936 58.907 58.200 -0.381 0.000 0.982 60 S CB -0.378 62.468 63.200 -0.589 0.000 0.789 60 S HN 0.418 nan 8.310 nan 0.000 0.490 61 E N 1.742 121.665 120.200 -0.462 0.000 2.333 61 E HA 0.002 4.355 4.350 0.004 0.000 0.198 61 E C 2.231 178.499 176.600 -0.554 0.000 1.007 61 E CA 0.971 57.053 56.400 -0.529 0.000 0.845 61 E CB -0.697 28.848 29.700 -0.258 0.000 0.766 61 E HN 0.749 nan 8.360 nan 0.000 0.507 62 A N 0.674 123.273 122.820 -0.368 0.000 1.933 62 A HA -0.173 4.150 4.320 0.004 0.000 0.218 62 A C 0.321 177.834 177.584 -0.118 0.000 1.175 62 A CA 1.026 52.935 52.037 -0.213 0.000 0.628 62 A CB -0.481 18.434 19.000 -0.143 0.000 0.814 62 A HN 0.359 nan 8.150 nan 0.000 0.444 63 H N -1.943 117.093 119.070 -0.056 0.000 2.748 63 H HA -0.117 4.442 4.556 0.004 0.000 0.322 63 H C -0.689 174.619 175.328 -0.032 0.000 1.208 63 H CA 1.158 57.193 56.048 -0.023 0.000 1.151 63 H CB -2.103 27.653 29.762 -0.010 0.000 1.505 63 H HN 0.472 nan 8.280 nan 0.000 0.429 64 L N -0.322 120.923 121.223 0.038 0.000 2.424 64 L HA 0.417 4.759 4.340 0.004 0.000 0.258 64 L C -2.152 174.683 176.870 -0.060 0.000 0.995 64 L CA -2.011 52.808 54.840 -0.036 0.000 0.821 64 L CB 2.391 44.398 42.059 -0.087 0.000 1.383 64 L HN -0.167 nan 8.230 nan 0.000 0.410 65 P HA 0.057 nan 4.420 nan 0.000 0.261 65 P C -1.139 176.078 177.300 -0.139 0.000 1.183 65 P CA 0.362 63.336 63.100 -0.211 0.000 0.761 65 P CB 0.431 31.748 31.700 -0.639 0.000 0.785 66 T N 2.553 117.215 114.554 0.180 0.000 2.879 66 T HA 0.672 5.025 4.350 0.004 0.000 0.290 66 T C -0.687 174.259 174.700 0.410 0.000 0.993 66 T CA -0.420 61.882 62.100 0.337 0.000 0.975 66 T CB 1.562 70.626 68.868 0.327 0.000 0.981 66 T HN 0.275 nan 8.240 nan 0.000 0.439 67 A N 3.218 126.322 122.820 0.473 0.000 2.365 67 A HA 0.964 5.287 4.320 0.004 0.000 0.318 67 A C -1.485 176.200 177.584 0.168 0.000 1.091 67 A CA -0.865 51.228 52.037 0.094 0.000 0.763 67 A CB 0.944 19.948 19.000 0.007 0.000 1.248 67 A HN 0.892 nan 8.150 nan 0.000 0.442 68 Y N -0.890 119.529 120.300 0.198 0.000 2.609 68 Y HA 0.719 5.271 4.550 0.004 0.000 0.336 68 Y C -0.549 175.471 175.900 0.200 0.000 1.129 68 Y CA -1.431 56.801 58.100 0.220 0.000 1.040 68 Y CB 1.106 39.770 38.460 0.340 0.000 1.310 68 Y HN 1.007 nan 8.280 nan 0.000 0.460 69 V N -1.532 118.571 119.914 0.315 0.000 3.078 69 V HA 0.892 5.015 4.120 0.004 0.000 0.311 69 V C -3.059 173.035 176.094 0.000 0.000 1.138 69 V CA -2.610 59.791 62.300 0.168 0.000 1.007 69 V CB 2.392 34.268 31.823 0.087 0.000 1.045 69 V HN 0.742 nan 8.190 nan 0.000 0.432 70 P HA 0.492 nan 4.420 nan 0.000 0.281 70 P C -0.087 177.005 177.300 -0.346 0.000 1.264 70 P CA 0.015 62.776 63.100 -0.565 0.000 0.824 70 P CB 1.950 32.920 31.700 -1.218 0.000 1.092 71 G N 0.501 109.106 108.800 -0.325 0.000 2.531 71 G HA2 0.385 4.347 3.960 0.004 0.000 0.313 71 G HA3 0.385 4.347 3.960 0.004 0.000 0.313 71 G C -1.922 172.715 174.900 -0.437 0.000 1.238 71 G CA -1.688 43.158 45.100 -0.423 0.000 0.994 71 G HN 0.224 nan 8.290 nan 0.000 0.493 72 P HA -0.105 nan 4.420 nan 0.000 0.217 72 P C 1.504 178.647 177.300 -0.261 0.000 1.148 72 P CA 1.208 64.100 63.100 -0.347 0.000 0.828 72 P CB 0.262 31.769 31.700 -0.322 0.000 0.783 73 Q N -1.212 118.444 119.800 -0.240 0.000 2.403 73 Q HA -0.019 4.323 4.340 0.004 0.000 0.203 73 Q C 0.198 176.119 176.000 -0.131 0.000 0.932 73 Q CA 0.385 56.092 55.803 -0.161 0.000 0.945 73 Q CB -0.127 28.533 28.738 -0.130 0.000 1.045 73 Q HN 0.307 nan 8.270 nan 0.000 0.511 74 D N 1.292 121.588 120.400 -0.173 0.000 3.008 74 D HA 0.167 4.810 4.640 0.004 0.000 0.242 74 D C -0.428 175.782 176.300 -0.150 0.000 1.222 74 D CA 0.132 54.071 54.000 -0.102 0.000 0.883 74 D CB 0.036 40.704 40.800 -0.221 0.000 1.110 74 D HN 0.144 nan 8.370 nan 0.000 0.455 75 A N 1.614 124.361 122.820 -0.122 0.000 2.311 75 A HA 0.641 4.963 4.320 0.004 0.000 0.334 75 A C -2.305 175.235 177.584 -0.074 0.000 1.139 75 A CA -1.289 50.659 52.037 -0.148 0.000 0.830 75 A CB 1.093 20.000 19.000 -0.154 0.000 1.234 75 A HN -0.016 nan 8.150 nan 0.000 0.483 76 P HA 0.137 nan 4.420 nan 0.000 0.274 76 P C 0.842 177.977 177.300 -0.274 0.000 1.237 76 P CA -0.355 62.625 63.100 -0.200 0.000 0.793 76 P CB 0.711 32.346 31.700 -0.107 0.000 0.977 77 I N 0.972 121.262 120.570 -0.467 0.000 2.194 77 I HA -0.192 3.980 4.170 0.004 0.000 0.246 77 I C 1.925 177.832 176.117 -0.349 0.000 1.093 77 I CA 1.337 62.353 61.300 -0.474 0.000 1.355 77 I CB -0.825 36.765 38.000 -0.683 0.000 1.046 77 I HN 0.377 nan 8.210 nan 0.000 0.413 78 W N 0.885 122.131 121.300 -0.090 0.000 2.350 78 W HA -0.183 4.480 4.660 0.004 0.000 0.289 78 W C 2.447 178.919 176.519 -0.079 0.000 1.215 78 W CA 1.117 58.429 57.345 -0.055 0.000 1.236 78 W CB -0.467 28.969 29.460 -0.039 0.000 1.130 78 W HN 0.174 nan 8.180 nan 0.000 0.541 79 E N -0.550 119.683 120.200 0.056 0.000 2.072 79 E HA -0.249 4.103 4.350 0.004 0.000 0.190 79 E C 1.817 178.267 176.600 -0.250 0.000 0.982 79 E CA 1.392 57.750 56.400 -0.070 0.000 0.803 79 E CB -0.673 28.965 29.700 -0.104 0.000 0.755 79 E HN 0.395 nan 8.360 nan 0.000 0.453 80 Y N 1.900 121.868 120.300 -0.554 0.000 2.097 80 Y HA -0.256 4.297 4.550 0.004 0.000 0.282 80 Y C 2.074 177.910 175.900 -0.106 0.000 1.152 80 Y CA 1.384 59.156 58.100 -0.548 0.000 1.136 80 Y CB -0.396 37.808 38.460 -0.427 0.000 0.975 80 Y HN -0.025 nan 8.280 nan 0.000 0.498 81 L N 0.280 121.416 121.223 -0.145 0.000 1.989 81 L HA -0.272 4.071 4.340 0.004 0.000 0.211 81 L C 2.770 179.580 176.870 -0.100 0.000 1.071 81 L CA 2.301 57.062 54.840 -0.131 0.000 0.749 81 L CB -0.591 41.539 42.059 0.117 0.000 0.890 81 L HN 0.311 nan 8.230 nan 0.000 0.431 82 R N -0.316 120.184 120.500 0.000 0.000 2.081 82 R HA -0.180 4.162 4.340 0.004 0.000 0.235 82 R C 2.065 178.343 176.300 -0.037 0.000 1.131 82 R CA 1.441 57.544 56.100 0.005 0.000 0.960 82 R CB 0.028 30.355 30.300 0.045 0.000 0.856 82 R HN 0.328 nan 8.270 nan 0.000 0.436 83 E N -0.037 120.150 120.200 -0.021 0.000 2.274 83 E HA -0.106 4.246 4.350 0.004 0.000 0.194 83 E C 1.713 178.187 176.600 -0.209 0.000 0.996 83 E CA 1.028 57.458 56.400 0.050 0.000 0.840 83 E CB -0.010 29.878 29.700 0.314 0.000 0.772 83 E HN 0.471 nan 8.360 nan 0.000 0.491 84 A N 1.387 123.950 122.820 -0.427 0.000 1.897 84 A HA 0.044 4.366 4.320 0.004 0.000 0.215 84 A C 2.411 179.777 177.584 -0.363 0.000 1.181 84 A CA 1.530 53.126 52.037 -0.736 0.000 0.620 84 A CB -0.416 18.212 19.000 -0.621 0.000 0.821 84 A HN 0.249 nan 8.150 nan 0.000 0.443 85 A N 0.592 123.285 122.820 -0.212 0.000 1.902 85 A HA -0.202 4.121 4.320 0.004 0.000 0.217 85 A C 1.926 179.457 177.584 -0.088 0.000 1.181 85 A CA 1.832 53.800 52.037 -0.114 0.000 0.623 85 A CB -0.633 18.331 19.000 -0.060 0.000 0.818 85 A HN 0.538 nan 8.150 nan 0.000 0.443 86 N N -0.092 118.561 118.700 -0.078 0.000 2.084 86 N HA -0.121 4.622 4.740 0.004 0.000 0.190 86 N C 1.706 177.204 175.510 -0.021 0.000 1.030 86 N CA 1.515 54.547 53.050 -0.031 0.000 0.849 86 N CB -0.782 37.709 38.487 0.006 0.000 1.012 86 N HN 0.253 nan 8.380 nan 0.000 0.423 87 V N 1.583 121.462 119.914 -0.059 0.000 2.515 87 V HA -0.143 3.980 4.120 0.004 0.000 0.250 87 V C 1.673 177.803 176.094 0.060 0.000 1.058 87 V CA 1.581 63.897 62.300 0.026 0.000 1.064 87 V CB -0.243 31.555 31.823 -0.043 0.000 0.675 87 V HN 0.269 nan 8.190 nan 0.000 0.461 88 E N -0.329 119.854 120.200 -0.028 0.000 2.208 88 E HA -0.116 4.236 4.350 0.004 0.000 0.193 88 E C 2.084 178.685 176.600 0.001 0.000 0.988 88 E CA 0.952 57.355 56.400 0.005 0.000 0.828 88 E CB -0.096 29.579 29.700 -0.042 0.000 0.763 88 E HN 0.550 nan 8.360 nan 0.000 0.478 89 L N 0.166 121.378 121.223 -0.019 0.000 2.201 89 L HA -0.140 4.203 4.340 0.004 0.000 0.212 89 L C 2.061 178.902 176.870 -0.048 0.000 1.105 89 L CA 0.624 55.448 54.840 -0.028 0.000 0.775 89 L CB 0.010 42.053 42.059 -0.027 0.000 0.913 89 L HN 0.062 nan 8.230 nan 0.000 0.440 90 V N -2.320 117.553 119.914 -0.069 0.000 2.825 90 V HA -0.062 4.060 4.120 0.004 0.000 0.246 90 V C 0.100 175.962 176.094 -0.387 0.000 1.068 90 V CA 0.548 62.715 62.300 -0.221 0.000 1.088 90 V CB -0.376 31.283 31.823 -0.274 0.000 0.733 90 V HN 0.367 nan 8.190 nan 0.000 0.468 91 H N 1.021 120.117 119.070 0.043 0.000 2.786 91 H HA 0.299 4.857 4.556 0.004 0.000 0.284 91 H C -1.684 173.680 175.328 0.059 0.000 1.104 91 H CA -1.636 54.454 56.048 0.071 0.000 1.339 91 H CB 1.218 31.036 29.762 0.093 0.000 1.427 91 H HN 0.052 nan 8.280 nan 0.000 0.497 92 P HA -0.169 nan 4.420 nan 0.000 0.223 92 P C -0.016 177.349 177.300 0.109 0.000 1.144 92 P CA 0.904 64.055 63.100 0.085 0.000 0.783 92 P CB 0.862 32.596 31.700 0.056 0.000 0.771 96 N N 2.843 121.149 118.700 -0.656 0.000 2.452 96 N HA 0.112 4.854 4.740 0.004 0.000 0.266 96 N C 0.496 175.857 175.510 -0.247 0.000 1.175 96 N CA 0.090 52.884 53.050 -0.427 0.000 0.945 96 N CB 1.281 39.758 38.487 -0.016 0.000 1.063 96 N HN 0.446 nan 8.380 nan 0.000 0.472 97 V N 0.634 120.424 119.914 -0.206 0.000 3.444 97 V HA 0.226 4.349 4.120 0.004 0.000 0.308 97 V C 0.592 176.622 176.094 -0.106 0.000 1.371 97 V CA -0.444 61.739 62.300 -0.195 0.000 1.141 97 V CB -1.786 29.881 31.823 -0.261 0.000 1.037 97 V HN 0.753 nan 8.190 nan 0.000 0.433 98 H N 2.253 121.273 119.070 -0.084 0.000 3.091 98 H HA 0.198 4.757 4.556 0.004 0.000 0.289 98 H C 0.981 176.232 175.328 -0.129 0.000 0.995 98 H CA 1.326 57.325 56.048 -0.083 0.000 1.461 98 H CB -0.187 29.586 29.762 0.019 0.000 1.510 98 H HN 0.620 nan 8.280 nan 0.000 0.546 99 E N 1.590 121.452 120.200 -0.564 0.000 3.673 99 E HA -0.299 4.054 4.350 0.004 0.000 0.309 99 E C 0.116 176.561 176.600 -0.257 0.000 0.819 99 E CA 1.155 57.260 56.400 -0.492 0.000 1.111 99 E CB -1.139 28.205 29.700 -0.594 0.000 1.561 99 E HN 0.724 nan 8.360 nan 0.000 0.450 100 T N -1.875 112.554 114.554 -0.208 0.000 2.564 100 T HA 0.755 5.107 4.350 0.004 0.000 0.265 100 T C -1.624 173.014 174.700 -0.102 0.000 0.908 100 T CA -0.150 61.873 62.100 -0.129 0.000 1.166 100 T CB 1.207 69.957 68.868 -0.196 0.000 1.497 100 T HN 0.243 nan 8.240 nan 0.000 0.484 101 F N -0.849 118.933 119.950 -0.281 0.000 2.745 101 F HA 0.834 5.363 4.527 0.004 0.000 0.316 101 F C -0.776 174.794 175.800 -0.383 0.000 1.155 101 F CA -0.655 57.120 58.000 -0.376 0.000 0.937 101 F CB 1.569 40.299 39.000 -0.450 0.000 1.361 101 F HN 0.711 nan 8.300 nan 0.000 0.472 102 T N 0.143 114.411 114.554 -0.476 0.000 2.749 102 T HA 0.625 4.977 4.350 0.004 0.000 0.310 102 T C -2.266 172.172 174.700 -0.437 0.000 1.496 102 T CA -0.693 61.139 62.100 -0.445 0.000 1.006 102 T CB 1.035 69.731 68.868 -0.287 0.000 1.457 102 T HN 0.567 nan 8.240 nan 0.000 0.497 103 F N 1.490 121.440 119.950 -0.001 0.000 2.495 103 F HA 0.731 5.260 4.527 0.004 0.000 0.327 103 F C -0.439 175.504 175.800 0.239 0.000 1.103 103 F CA -0.705 57.314 58.000 0.032 0.000 0.949 103 F CB 1.378 40.385 39.000 0.013 0.000 1.142 103 F HN 0.403 nan 8.300 nan 0.000 0.457 104 W N 1.924 123.391 121.300 0.278 0.000 2.576 104 W HA 0.508 5.170 4.660 0.004 0.000 0.360 104 W C -0.065 176.605 176.519 0.252 0.000 1.109 104 W CA -1.460 56.021 57.345 0.225 0.000 1.237 104 W CB 0.690 30.273 29.460 0.205 0.000 1.369 104 W HN 0.156 nan 8.180 nan 0.000 0.609 105 R N 1.257 122.001 120.500 0.405 0.000 2.488 105 R HA 0.253 4.596 4.340 0.004 0.000 0.317 105 R C 0.676 177.160 176.300 0.307 0.000 0.941 105 R CA 1.275 57.531 56.100 0.260 0.000 1.076 105 R CB -0.368 30.027 30.300 0.158 0.000 0.917 105 R HN 0.847 nan 8.270 nan 0.000 0.407 106 G N 4.410 113.297 108.800 0.146 0.000 4.386 106 G HA2 -0.049 3.913 3.960 0.004 0.000 0.183 106 G HA3 -0.049 3.913 3.960 0.004 0.000 0.183 106 G C -2.228 172.590 174.900 -0.136 0.000 1.226 106 G CA -0.360 44.706 45.100 -0.058 0.000 0.926 106 G HN 0.551 nan 8.290 nan 0.000 0.306 107 P HA 0.653 nan 4.420 nan 0.000 0.286 107 P C -1.893 175.354 177.300 -0.087 0.000 1.261 107 P CA -0.215 62.901 63.100 0.027 0.000 0.821 107 P CB 1.572 33.355 31.700 0.139 0.000 1.013 108 Y N 0.647 121.131 120.300 0.308 0.000 2.409 108 Y HA 0.353 4.905 4.550 0.004 0.000 0.343 108 Y C 0.198 176.171 175.900 0.122 0.000 0.973 108 Y CA -1.207 57.019 58.100 0.209 0.000 1.064 108 Y CB 2.156 40.713 38.460 0.162 0.000 1.207 108 Y HN 0.181 nan 8.280 nan 0.000 0.452 109 L N 4.869 126.165 121.223 0.122 0.000 2.261 109 L HA 0.556 4.898 4.340 0.004 0.000 0.289 109 L C -1.119 175.603 176.870 -0.248 0.000 1.059 109 L CA -0.477 54.217 54.840 -0.243 0.000 0.816 109 L CB 0.326 42.224 42.059 -0.269 0.000 1.191 109 L HN 0.406 nan 8.230 nan 0.000 0.431 110 V N 5.636 125.312 119.914 -0.397 0.000 2.370 110 V HA 0.897 5.019 4.120 0.004 0.000 0.279 110 V C 0.360 176.252 176.094 -0.336 0.000 1.029 110 V CA -0.002 62.023 62.300 -0.458 0.000 0.870 110 V CB 0.612 31.907 31.823 -0.880 0.000 0.984 110 V HN 1.021 nan 8.190 nan 0.000 0.451 111 A N 3.588 126.265 122.820 -0.238 0.000 2.566 111 A HA 1.049 5.371 4.320 0.004 0.000 0.292 111 A C -0.188 177.149 177.584 -0.412 0.000 1.112 111 A CA -0.109 51.763 52.037 -0.274 0.000 0.707 111 A CB 2.233 21.082 19.000 -0.253 0.000 1.302 111 A HN 1.293 nan 8.150 nan 0.000 0.409 112 G N -1.451 107.092 108.800 -0.428 0.000 2.608 112 G HA2 0.621 4.584 3.960 0.004 0.000 0.291 112 G HA3 0.621 4.584 3.960 0.004 0.000 0.291 112 G C -2.017 172.722 174.900 -0.269 0.000 1.425 112 G CA -0.313 44.510 45.100 -0.461 0.000 0.787 112 G HN 1.429 nan 8.290 nan 0.000 0.484 113 V N 0.930 120.813 119.914 -0.051 0.000 2.555 113 V HA 0.627 4.749 4.120 0.004 0.000 0.283 113 V C 0.863 177.137 176.094 0.301 0.000 1.020 113 V CA -0.000 62.367 62.300 0.112 0.000 0.883 113 V CB 0.842 32.724 31.823 0.098 0.000 1.030 113 V HN 1.212 nan 8.190 nan 0.000 0.448 114 G N 2.261 111.282 108.800 0.367 0.000 2.508 114 G HA2 0.697 4.660 3.960 0.004 0.000 0.278 114 G HA3 0.697 4.660 3.960 0.004 0.000 0.278 114 G C 0.522 175.506 174.900 0.140 0.000 1.389 114 G CA 0.332 45.507 45.100 0.125 0.000 1.050 114 G HN 1.697 nan 8.290 nan 0.000 0.522 115 G N -1.372 107.411 108.800 -0.027 0.000 2.796 115 G HA2 -0.132 3.831 3.960 0.004 0.000 0.226 115 G HA3 -0.132 3.831 3.960 0.004 0.000 0.226 115 G C -0.029 174.879 174.900 0.013 0.000 1.381 115 G CA 0.291 45.369 45.100 -0.037 0.000 0.867 115 G HN 0.876 nan 8.290 nan 0.000 0.552 116 E N -0.533 119.634 120.200 -0.055 0.000 2.229 116 E HA 0.447 4.799 4.350 0.004 0.000 0.283 116 E C 0.245 176.868 176.600 0.039 0.000 1.030 116 E CA -0.686 55.712 56.400 -0.003 0.000 0.836 116 E CB 0.327 29.991 29.700 -0.061 0.000 1.068 116 E HN 0.430 nan 8.360 nan 0.000 0.401 117 I N 4.366 124.965 120.570 0.049 0.000 2.291 117 I HA 0.270 4.443 4.170 0.004 0.000 0.290 117 I C 0.201 176.320 176.117 0.004 0.000 1.050 117 I CA -0.442 60.872 61.300 0.022 0.000 1.245 117 I CB 1.056 39.023 38.000 -0.055 0.000 1.405 117 I HN 0.496 nan 8.210 nan 0.000 0.478 118 A N 4.441 127.263 122.820 0.005 0.000 2.293 118 A HA 0.312 4.634 4.320 0.004 0.000 0.302 118 A C 0.706 178.308 177.584 0.031 0.000 1.119 118 A CA -0.561 51.483 52.037 0.011 0.000 0.823 118 A CB 0.601 19.601 19.000 0.001 0.000 1.097 118 A HN 0.697 nan 8.150 nan 0.000 0.491 119 D N 0.352 120.777 120.400 0.043 0.000 2.133 119 D HA -0.106 4.537 4.640 0.004 0.000 0.195 119 D C 0.993 177.346 176.300 0.088 0.000 0.997 119 D CA 2.303 56.340 54.000 0.062 0.000 0.840 119 D CB 0.267 41.101 40.800 0.056 0.000 0.947 119 D HN 0.848 nan 8.370 nan 0.000 0.452 120 E N -2.469 117.781 120.200 0.084 0.000 2.049 120 E HA 0.480 4.833 4.350 0.004 0.000 0.196 120 E C 0.350 177.013 176.600 0.105 0.000 1.255 120 E CA -0.695 55.781 56.400 0.127 0.000 0.906 120 E CB 0.830 30.596 29.700 0.110 0.000 1.970 120 E HN 0.094 nan 8.360 nan 0.000 0.509 121 G N 0.015 108.885 108.800 0.118 0.000 2.627 121 G HA2 -0.093 3.870 3.960 0.004 0.000 0.214 121 G HA3 -0.093 3.870 3.960 0.004 0.000 0.214 121 G C -1.026 173.952 174.900 0.131 0.000 1.331 121 G CA -0.199 44.955 45.100 0.090 0.000 0.891 121 G HN 0.463 nan 8.290 nan 0.000 0.539 122 E N 0.700 120.952 120.200 0.086 0.000 2.248 122 E HA 0.543 4.895 4.350 0.004 0.000 0.272 122 E C -2.106 174.513 176.600 0.032 0.000 1.008 122 E CA -1.414 55.045 56.400 0.097 0.000 0.856 122 E CB 1.202 30.942 29.700 0.068 0.000 1.120 122 E HN 0.295 nan 8.360 nan 0.000 0.397 123 P HA 0.179 nan 4.420 nan 0.000 0.274 123 P C -0.647 176.594 177.300 -0.099 0.000 1.231 123 P CA -0.014 63.039 63.100 -0.078 0.000 0.790 123 P CB 0.608 32.301 31.700 -0.012 0.000 0.951 124 E N 0.751 120.815 120.200 -0.227 0.000 2.304 124 E HA 0.224 4.576 4.350 0.004 0.000 0.277 124 E C -0.755 175.688 176.600 -0.262 0.000 0.898 124 E CA -0.267 56.041 56.400 -0.154 0.000 0.764 124 E CB 1.153 30.775 29.700 -0.130 0.000 1.216 124 E HN 0.367 nan 8.360 nan 0.000 0.419 125 E N 2.382 122.496 120.200 -0.143 0.000 2.676 125 E HA 0.115 4.468 4.350 0.004 0.000 0.225 125 E C 0.012 176.369 176.600 -0.405 0.000 0.944 125 E CA 0.150 56.362 56.400 -0.314 0.000 1.156 125 E CB 0.534 30.012 29.700 -0.371 0.000 1.117 125 E HN 0.564 nan 8.360 nan 0.000 0.523 126 H N 0.265 119.277 119.070 -0.096 0.000 2.393 126 H HA 0.028 4.586 4.556 0.004 0.000 0.301 126 H C 1.910 177.208 175.328 -0.050 0.000 1.019 126 H CA 1.186 57.207 56.048 -0.044 0.000 1.311 126 H CB 0.312 30.079 29.762 0.008 0.000 1.475 126 H HN -0.003 nan 8.280 nan 0.000 0.572 127 E N 1.450 121.688 120.200 0.063 0.000 2.358 127 E HA 0.228 4.581 4.350 0.004 0.000 0.195 127 E C 0.180 176.752 176.600 -0.047 0.000 1.010 127 E CA 0.625 57.030 56.400 0.009 0.000 0.856 127 E CB 0.481 30.183 29.700 0.004 0.000 0.795 127 E HN 0.398 nan 8.360 nan 0.000 0.504 128 A N -0.724 122.041 122.820 -0.092 0.000 2.490 128 A HA 0.458 4.781 4.320 0.004 0.000 0.292 128 A C -1.818 175.627 177.584 -0.232 0.000 1.047 128 A CA -0.802 51.146 52.037 -0.149 0.000 0.632 128 A CB 0.332 19.252 19.000 -0.132 0.000 1.323 128 A HN 0.089 nan 8.150 nan 0.000 0.448 129 L N 1.182 122.234 121.223 -0.285 0.000 2.277 129 L HA 0.683 5.025 4.340 0.004 0.000 0.284 129 L C 0.212 176.799 176.870 -0.471 0.000 1.028 129 L CA -0.249 54.341 54.840 -0.417 0.000 0.835 129 L CB 1.039 42.887 42.059 -0.352 0.000 1.215 129 L HN 0.732 nan 8.230 nan 0.000 0.425 130 R N 3.342 123.449 120.500 -0.656 0.000 2.538 130 R HA 0.519 4.861 4.340 0.004 0.000 0.292 130 R C -1.973 173.909 176.300 -0.697 0.000 1.008 130 R CA -0.573 55.226 56.100 -0.502 0.000 0.896 130 R CB 1.764 31.906 30.300 -0.263 0.000 1.187 130 R HN 0.374 nan 8.270 nan 0.000 0.440 131 Y N 4.458 124.691 120.300 -0.111 0.000 2.361 131 Y HA 0.409 4.961 4.550 0.004 0.000 0.337 131 Y C -2.034 173.753 175.900 -0.188 0.000 0.965 131 Y CA -2.368 55.628 58.100 -0.173 0.000 1.091 131 Y CB 1.937 40.285 38.460 -0.187 0.000 1.182 131 Y HN 0.460 nan 8.280 nan 0.000 0.450 132 P HA 0.040 nan 4.420 nan 0.000 0.272 132 P C 0.340 177.551 177.300 -0.148 0.000 1.230 132 P CA 0.214 63.264 63.100 -0.082 0.000 0.788 132 P CB 1.352 33.059 31.700 0.012 0.000 0.949 133 A N 3.378 126.195 122.820 -0.004 0.000 1.927 133 A HA -0.192 4.130 4.320 0.004 0.000 0.220 133 A C 2.065 179.678 177.584 0.047 0.000 1.185 133 A CA 2.050 54.102 52.037 0.025 0.000 0.639 133 A CB -1.972 17.082 19.000 0.091 0.000 0.820 133 A HN 0.850 nan 8.150 nan 0.000 0.451 134 W N -0.079 121.267 121.300 0.076 0.000 2.364 134 W HA -0.091 4.571 4.660 0.004 0.000 0.281 134 W C 1.304 177.893 176.519 0.116 0.000 1.219 134 W CA 1.392 58.792 57.345 0.093 0.000 1.220 134 W CB -1.160 28.340 29.460 0.065 0.000 1.127 134 W HN 0.151 nan 8.180 nan 0.000 0.556 135 V N 2.360 121.823 119.914 -0.753 0.000 2.323 135 V HA -0.213 3.910 4.120 0.004 0.000 0.244 135 V C 3.095 179.046 176.094 -0.239 0.000 1.041 135 V CA 2.545 64.436 62.300 -0.681 0.000 1.025 135 V CB -1.380 29.970 31.823 -0.788 0.000 0.656 135 V HN 0.237 nan 8.190 nan 0.000 0.451 136 A N 0.059 122.763 122.820 -0.194 0.000 1.883 136 A HA -0.314 4.009 4.320 0.004 0.000 0.217 136 A C 2.253 179.817 177.584 -0.033 0.000 1.186 136 A CA 2.270 54.227 52.037 -0.133 0.000 0.624 136 A CB -0.569 18.359 19.000 -0.119 0.000 0.822 136 A HN 0.660 nan 8.150 nan 0.000 0.444 137 E N -1.852 118.389 120.200 0.068 0.000 2.110 137 E HA -0.242 4.111 4.350 0.004 0.000 0.193 137 E C 1.805 178.521 176.600 0.192 0.000 0.988 137 E CA 1.387 57.891 56.400 0.173 0.000 0.804 137 E CB -0.356 29.494 29.700 0.250 0.000 0.745 137 E HN 0.703 nan 8.360 nan 0.000 0.458 138 Y N 0.478 120.833 120.300 0.092 0.000 2.352 138 Y HA -0.065 4.488 4.550 0.004 0.000 0.292 138 Y C 2.126 178.040 175.900 0.022 0.000 1.136 138 Y CA 1.305 59.470 58.100 0.108 0.000 1.227 138 Y CB 0.102 38.657 38.460 0.158 0.000 0.991 138 Y HN -0.058 nan 8.280 nan 0.000 0.545 139 R N 0.021 120.523 120.500 0.002 0.000 2.062 139 R HA -0.059 4.284 4.340 0.004 0.000 0.231 139 R C 2.176 178.363 176.300 -0.189 0.000 1.136 139 R CA 1.769 57.792 56.100 -0.127 0.000 0.948 139 R CB -0.675 29.498 30.300 -0.212 0.000 0.845 139 R HN 0.362 nan 8.270 nan 0.000 0.430 140 L N 1.243 122.357 121.223 -0.183 0.000 2.217 140 L HA -0.101 4.241 4.340 0.004 0.000 0.211 140 L C 2.126 178.879 176.870 -0.196 0.000 1.107 140 L CA 1.219 55.879 54.840 -0.301 0.000 0.783 140 L CB -0.524 41.295 42.059 -0.401 0.000 0.919 140 L HN 0.261 nan 8.230 nan 0.000 0.442 141 K N 1.065 121.477 120.400 0.020 0.000 2.280 141 K HA -0.120 4.202 4.320 0.004 0.000 0.202 141 K C 1.953 178.610 176.600 0.095 0.000 1.047 141 K CA 1.235 57.654 56.287 0.220 0.000 0.942 141 K CB -0.287 32.330 32.500 0.195 0.000 0.739 141 K HN 0.184 nan 8.250 nan 0.000 0.457 142 A N 1.875 124.642 122.820 -0.089 0.000 2.070 142 A HA -0.021 4.301 4.320 0.004 0.000 0.220 142 A C 2.065 179.575 177.584 -0.123 0.000 1.159 142 A CA 0.911 52.890 52.037 -0.096 0.000 0.656 142 A CB -0.552 18.369 19.000 -0.130 0.000 0.800 142 A HN 0.345 nan 8.150 nan 0.000 0.453 143 L N -2.721 118.373 121.223 -0.215 0.000 2.362 143 L HA -0.152 4.191 4.340 0.004 0.000 0.219 143 L C 2.087 178.840 176.870 -0.195 0.000 1.134 143 L CA 0.518 55.183 54.840 -0.292 0.000 0.807 143 L CB -0.477 41.337 42.059 -0.408 0.000 0.927 143 L HN 0.605 nan 8.230 nan 0.000 0.447 144 W N 0.410 121.741 121.300 0.053 0.000 2.595 144 W HA -0.079 4.583 4.660 0.004 0.000 0.257 144 W C 2.234 178.767 176.519 0.022 0.000 1.267 144 W CA 0.040 57.423 57.345 0.062 0.000 1.300 144 W CB 0.164 29.659 29.460 0.058 0.000 1.120 144 W HN 0.090 nan 8.180 nan 0.000 0.618 145 E N -0.022 120.274 120.200 0.161 0.000 2.358 145 E HA 0.006 4.358 4.350 0.004 0.000 0.195 145 E C 0.756 177.403 176.600 0.079 0.000 1.010 145 E CA 0.842 57.298 56.400 0.093 0.000 0.856 145 E CB -0.100 29.613 29.700 0.020 0.000 0.795 145 E HN 0.346 nan 8.360 nan 0.000 0.504 146 L N 1.431 122.691 121.223 0.061 0.000 2.960 146 L HA 0.246 4.588 4.340 0.004 0.000 0.274 146 L C 1.350 178.345 176.870 0.209 0.000 1.327 146 L CA -0.281 54.657 54.840 0.163 0.000 0.860 146 L CB 0.542 42.621 42.059 0.033 0.000 1.239 146 L HN -0.071 nan 8.230 nan 0.000 0.551 147 K N -0.772 119.728 120.400 0.166 0.000 2.365 147 K HA -0.086 4.236 4.320 0.004 0.000 0.199 147 K C 0.650 177.306 176.600 0.094 0.000 1.045 147 K CA 1.038 57.414 56.287 0.147 0.000 0.962 147 K CB 0.088 32.765 32.500 0.295 0.000 0.759 147 K HN 0.371 nan 8.250 nan 0.000 0.469 148 D N 0.129 120.535 120.400 0.010 0.000 2.413 148 D HA -0.038 4.604 4.640 0.004 0.000 0.237 148 D C -0.846 175.294 176.300 -0.265 0.000 1.171 148 D CA -0.235 53.679 54.000 -0.144 0.000 0.839 148 D CB -0.418 40.242 40.800 -0.233 0.000 0.950 148 D HN 0.224 nan 8.370 nan 0.000 0.499 149 Y N 0.340 120.646 120.300 0.010 0.000 2.446 149 Y HA 0.421 4.973 4.550 0.004 0.000 0.345 149 Y C -2.106 173.789 175.900 -0.009 0.000 0.984 149 Y CA -2.668 55.441 58.100 0.016 0.000 1.058 149 Y CB 1.768 40.302 38.460 0.123 0.000 1.220 149 Y HN -0.182 nan 8.280 nan 0.000 0.455 150 P HA 0.209 nan 4.420 nan 0.000 0.275 150 P C -1.239 176.150 177.300 0.147 0.000 1.227 150 P CA -0.458 62.712 63.100 0.117 0.000 0.781 150 P CB 1.354 33.139 31.700 0.143 0.000 0.906 151 K N 2.142 122.538 120.400 -0.007 0.000 2.208 151 K HA 0.635 4.958 4.320 0.004 0.000 0.247 151 K C -0.244 176.236 176.600 -0.201 0.000 0.953 151 K CA -0.824 55.382 56.287 -0.135 0.000 0.837 151 K CB 1.680 33.959 32.500 -0.368 0.000 1.131 151 K HN 0.413 nan 8.250 nan 0.000 0.431 152 I N 2.942 123.402 120.570 -0.183 0.000 2.418 152 I HA 0.317 4.490 4.170 0.004 0.000 0.287 152 I C -1.041 175.018 176.117 -0.096 0.000 1.008 152 I CA -0.742 60.438 61.300 -0.200 0.000 1.104 152 I CB 0.800 38.644 38.000 -0.260 0.000 1.264 152 I HN 0.311 nan 8.210 nan 0.000 0.438 153 F N 6.345 126.098 119.950 -0.329 0.000 2.450 153 F HA 0.560 5.089 4.527 0.004 0.000 0.332 153 F C -0.290 175.182 175.800 -0.546 0.000 1.093 153 F CA -1.297 56.395 58.000 -0.513 0.000 1.003 153 F CB 1.760 40.409 39.000 -0.584 0.000 1.151 153 F HN 0.124 nan 8.300 nan 0.000 0.474 154 L N 4.198 125.121 121.223 -0.500 0.000 2.349 154 L HA 0.537 4.879 4.340 0.004 0.000 0.278 154 L C -0.972 175.618 176.870 -0.465 0.000 0.996 154 L CA -0.296 54.332 54.840 -0.353 0.000 0.825 154 L CB 1.358 43.308 42.059 -0.181 0.000 1.243 154 L HN 0.373 nan 8.230 nan 0.000 0.412 155 F N 1.143 121.082 119.950 -0.018 0.000 2.599 155 F HA 0.338 4.867 4.527 0.004 0.000 0.311 155 F C 1.028 176.833 175.800 0.009 0.000 1.076 155 F CA -0.718 57.274 58.000 -0.013 0.000 0.937 155 F CB 1.986 40.974 39.000 -0.022 0.000 1.282 155 F HN 0.572 nan 8.300 nan 0.000 0.460 156 H N 0.443 119.628 119.070 0.192 0.000 2.451 156 H HA 0.121 4.680 4.556 0.004 0.000 0.294 156 H C 0.426 175.794 175.328 0.068 0.000 1.028 156 H CA 1.108 57.206 56.048 0.083 0.000 1.349 156 H CB 0.507 30.284 29.762 0.025 0.000 1.444 156 H HN 0.556 nan 8.280 nan 0.000 0.538 160 Y N 1.999 122.239 120.300 -0.101 0.000 2.411 160 Y HA 0.459 5.011 4.550 0.003 0.000 0.333 160 Y C 0.051 175.982 175.900 0.052 0.000 1.186 160 Y CA 0.923 58.939 58.100 -0.140 0.000 1.381 160 Y CB 0.403 38.578 38.460 -0.475 0.000 1.273 160 Y HN 0.576 nan 8.280 nan 0.000 0.546 161 H N 5.009 123.506 119.070 -0.956 0.000 3.151 161 H HA 0.169 4.727 4.556 0.003 0.000 0.333 161 H C -0.014 174.912 175.328 -0.669 0.000 1.093 161 H CA -0.787 54.853 56.048 -0.680 0.000 1.342 161 H CB 1.439 31.043 29.762 -0.264 0.000 1.983 161 H HN 0.817 nan 8.280 nan 0.000 0.503 162 K N 2.268 122.275 120.400 -0.656 0.000 2.103 162 K HA -0.117 4.205 4.320 0.004 0.000 0.207 162 K C 1.667 177.994 176.600 -0.455 0.000 1.048 162 K CA 1.498 57.515 56.287 -0.450 0.000 0.930 162 K CB -0.047 32.306 32.500 -0.245 0.000 0.716 162 K HN 0.605 nan 8.250 nan 0.000 0.444 163 G N 1.712 110.049 108.800 -0.771 0.000 2.752 163 G HA2 -0.186 3.777 3.960 0.004 0.000 0.209 163 G HA3 -0.186 3.777 3.960 0.004 0.000 0.209 163 G C 1.400 176.136 174.900 -0.273 0.000 1.392 163 G CA 0.304 45.112 45.100 -0.487 0.000 0.873 163 G HN 0.074 nan 8.290 nan 0.000 0.586 164 L N -0.012 121.122 121.223 -0.147 0.000 2.034 164 L HA -0.105 4.238 4.340 0.004 0.000 0.217 164 L C 0.863 177.699 176.870 -0.058 0.000 1.077 164 L CA 1.400 56.222 54.840 -0.030 0.000 0.769 164 L CB -0.317 41.793 42.059 0.084 0.000 0.890 164 L HN 0.335 nan 8.230 nan 0.000 0.435 165 N N -1.212 117.431 118.700 -0.094 0.000 2.697 165 N HA 0.014 4.756 4.740 0.004 0.000 0.271 165 N C 0.087 175.527 175.510 -0.116 0.000 1.149 165 N CA -0.184 52.820 53.050 -0.078 0.000 0.939 165 N CB 1.338 39.805 38.487 -0.034 0.000 1.534 165 N HN -0.085 nan 8.380 nan 0.000 0.556 166 E N 0.985 121.150 120.200 -0.058 0.000 2.347 166 E HA -0.024 4.328 4.350 0.004 0.000 0.196 166 E C 0.245 176.970 176.600 0.208 0.000 1.008 166 E CA 0.997 57.431 56.400 0.056 0.000 0.852 166 E CB 0.437 30.182 29.700 0.074 0.000 0.783 166 E HN 0.567 nan 8.360 nan 0.000 0.505 167 Q N -0.428 119.436 119.800 0.106 0.000 2.280 167 Q HA 0.175 4.517 4.340 0.004 0.000 0.201 167 Q C 0.740 176.785 176.000 0.075 0.000 0.890 167 Q CA -0.024 55.836 55.803 0.095 0.000 0.947 167 Q CB 0.297 29.066 28.738 0.052 0.000 1.081 167 Q HN 0.052 nan 8.270 nan 0.000 0.502 168 G N 1.052 109.904 108.800 0.087 0.000 2.664 168 G HA2 0.123 4.085 3.960 0.004 0.000 0.242 168 G HA3 0.123 4.085 3.960 0.004 0.000 0.242 168 G C -0.299 174.604 174.900 0.004 0.000 1.225 168 G CA -0.282 44.843 45.100 0.042 0.000 0.849 168 G HN 0.174 nan 8.290 nan 0.000 0.581 169 S N -0.777 114.917 115.700 -0.010 0.000 2.505 169 S HA 0.112 4.584 4.470 0.004 0.000 0.276 169 S C 1.176 175.769 174.600 -0.011 0.000 1.274 169 S CA -0.591 57.599 58.200 -0.017 0.000 1.053 169 S CB 0.242 63.431 63.200 -0.017 0.000 0.919 169 S HN 0.585 nan 8.310 nan 0.000 0.490 170 H N 3.481 122.597 119.070 0.077 0.000 2.462 170 H HA 0.034 4.592 4.556 0.004 0.000 0.292 170 H C 1.638 177.023 175.328 0.096 0.000 1.049 170 H CA 1.039 57.134 56.048 0.079 0.000 1.334 170 H CB 0.318 30.066 29.762 -0.024 0.000 1.404 170 H HN 0.695 nan 8.280 nan 0.000 0.544 171 E N 0.569 120.871 120.200 0.170 0.000 2.072 171 E HA -0.083 4.269 4.350 0.004 0.000 0.191 171 E C 2.518 179.176 176.600 0.096 0.000 0.985 171 E CA 0.439 56.921 56.400 0.137 0.000 0.801 171 E CB -0.175 29.575 29.700 0.084 0.000 0.750 171 E HN 0.189 nan 8.360 nan 0.000 0.452 172 V N 1.702 121.607 119.914 -0.014 0.000 2.407 172 V HA -0.244 3.879 4.120 0.004 0.000 0.248 172 V C 2.454 178.546 176.094 -0.002 0.000 1.055 172 V CA 1.706 63.913 62.300 -0.153 0.000 1.049 172 V CB -0.813 30.848 31.823 -0.269 0.000 0.662 172 V HN 0.235 nan 8.190 nan 0.000 0.455 173 A N -0.428 122.442 122.820 0.083 0.000 1.908 173 A HA -0.323 4.000 4.320 0.004 0.000 0.218 173 A C 2.109 179.794 177.584 0.169 0.000 1.181 173 A CA 2.404 54.522 52.037 0.136 0.000 0.627 173 A CB -0.858 18.263 19.000 0.201 0.000 0.818 173 A HN 0.738 nan 8.150 nan 0.000 0.445 174 H N -0.183 118.960 119.070 0.123 0.000 2.389 174 H HA 0.033 4.592 4.556 0.003 0.000 0.299 174 H C 1.702 177.123 175.328 0.154 0.000 1.081 174 H CA 1.732 57.858 56.048 0.129 0.000 1.345 174 H CB -0.237 29.595 29.762 0.117 0.000 1.393 174 H HN 0.384 nan 8.280 nan 0.000 0.520 175 L N -0.377 120.906 121.223 0.099 0.000 2.046 175 L HA -0.151 4.191 4.340 0.004 0.000 0.208 175 L C 2.388 179.434 176.870 0.294 0.000 1.077 175 L CA 1.239 56.193 54.840 0.190 0.000 0.747 175 L CB -0.354 41.819 42.059 0.191 0.000 0.896 175 L HN 0.339 nan 8.230 nan 0.000 0.432 176 I N -0.138 120.587 120.570 0.258 0.000 2.252 176 I HA -0.299 3.873 4.170 0.004 0.000 0.245 176 I C 2.677 178.858 176.117 0.106 0.000 1.102 176 I CA 1.324 62.774 61.300 0.250 0.000 1.385 176 I CB -0.247 37.873 38.000 0.199 0.000 1.064 176 I HN 0.237 nan 8.210 nan 0.000 0.414 177 K N 0.375 120.796 120.400 0.034 0.000 2.148 177 K HA -0.134 4.189 4.320 0.004 0.000 0.204 177 K C 1.993 178.562 176.600 -0.050 0.000 1.050 177 K CA 1.521 57.803 56.287 -0.008 0.000 0.942 177 K CB 0.060 32.560 32.500 0.000 0.000 0.724 177 K HN 0.233 nan 8.250 nan 0.000 0.446 178 T N -0.051 114.421 114.554 -0.137 0.000 2.732 178 T HA -0.069 4.283 4.350 0.004 0.000 0.261 178 T C 1.422 176.061 174.700 -0.102 0.000 1.040 178 T CA 0.947 62.963 62.100 -0.139 0.000 1.145 178 T CB -0.203 68.517 68.868 -0.247 0.000 0.866 178 T HN 0.325 nan 8.240 nan 0.000 0.427 179 H N 1.040 120.149 119.070 0.065 0.000 2.551 179 H HA 0.204 4.763 4.556 0.005 0.000 0.266 179 H C 0.581 175.810 175.328 -0.164 0.000 0.964 179 H CA 0.119 56.111 56.048 -0.095 0.000 1.180 179 H CB -0.015 29.751 29.762 0.006 0.000 1.408 179 H HN 0.263 nan 8.280 nan 0.000 0.563 180 N N 1.140 119.832 118.700 -0.013 0.000 2.705 180 N HA -0.115 4.627 4.740 0.004 0.000 0.255 180 N C -2.481 172.931 175.510 -0.162 0.000 1.008 180 N CA 0.320 53.338 53.050 -0.054 0.000 0.742 180 N CB -0.807 37.675 38.487 -0.010 0.000 0.906 180 N HN 0.414 nan 8.380 nan 0.000 0.541 181 P HA -0.038 nan 4.420 nan 0.000 0.268 181 P C 1.253 178.419 177.300 -0.224 0.000 1.205 181 P CA -0.392 62.383 63.100 -0.542 0.000 0.771 181 P CB 0.887 31.968 31.700 -1.032 0.000 0.858 182 L N 3.524 124.664 121.223 -0.138 0.000 2.056 182 L HA 0.058 4.401 4.340 0.004 0.000 0.207 182 L C 0.697 177.600 176.870 0.056 0.000 1.078 182 L CA 1.795 56.639 54.840 0.006 0.000 0.749 182 L CB -0.574 41.534 42.059 0.080 0.000 0.901 182 L HN 0.386 nan 8.230 nan 0.000 0.433 183 L N -0.595 120.611 121.223 -0.029 0.000 2.370 183 L HA 0.669 5.011 4.340 0.004 0.000 0.266 183 L C -1.414 175.382 176.870 -0.124 0.000 1.002 183 L CA -0.609 54.211 54.840 -0.033 0.000 0.818 183 L CB 2.125 44.165 42.059 -0.032 0.000 1.325 183 L HN -0.278 nan 8.230 nan 0.000 0.418 184 V N 5.578 125.413 119.914 -0.132 0.000 2.524 184 V HA 0.464 4.586 4.120 0.004 0.000 0.297 184 V C -0.490 175.533 176.094 -0.118 0.000 1.035 184 V CA -0.448 61.812 62.300 -0.068 0.000 0.867 184 V CB 1.525 33.384 31.823 0.060 0.000 1.004 184 V HN 0.643 nan 8.190 nan 0.000 0.426 185 L N 5.858 127.019 121.223 -0.104 0.000 2.295 185 L HA 0.846 5.189 4.340 0.004 0.000 0.285 185 L C -0.191 176.664 176.870 -0.025 0.000 1.035 185 L CA -0.639 54.146 54.840 -0.093 0.000 0.806 185 L CB 1.843 43.857 42.059 -0.075 0.000 1.214 185 L HN 0.643 nan 8.230 nan 0.000 0.426 186 V N 0.415 120.316 119.914 -0.022 0.000 3.040 186 V HA 0.919 5.041 4.120 0.004 0.000 0.312 186 V C -0.111 175.939 176.094 -0.073 0.000 1.115 186 V CA -0.901 61.395 62.300 -0.007 0.000 0.998 186 V CB 1.744 33.578 31.823 0.019 0.000 1.042 186 V HN 0.775 nan 8.190 nan 0.000 0.433 187 A N 1.158 123.878 122.820 -0.168 0.000 2.371 187 A HA 0.957 5.279 4.320 0.004 0.000 0.257 187 A C 0.642 178.115 177.584 -0.186 0.000 1.089 187 A CA 0.392 52.297 52.037 -0.219 0.000 0.794 187 A CB 0.265 18.983 19.000 -0.469 0.000 1.029 187 A HN 2.730 nan 8.150 nan 0.000 0.488 188 G N 0.594 109.328 108.800 -0.110 0.000 2.340 188 G HA2 0.420 4.382 3.960 0.004 0.000 0.300 188 G HA3 0.420 4.382 3.960 0.004 0.000 0.300 188 G C -1.418 173.457 174.900 -0.040 0.000 1.488 188 G CA -1.037 44.020 45.100 -0.072 0.000 0.878 188 G HN 0.738 nan 8.290 nan 0.000 0.618 189 K N -0.223 120.160 120.400 -0.028 0.000 2.130 189 K HA 0.655 4.977 4.320 0.004 0.000 0.268 189 K C 0.387 176.976 176.600 -0.018 0.000 0.983 189 K CA 0.204 56.479 56.287 -0.019 0.000 0.893 189 K CB 1.821 34.312 32.500 -0.014 0.000 1.066 189 K HN 2.039 nan 8.250 nan 0.000 0.450 190 G N 2.453 111.244 108.800 -0.016 0.000 3.405 190 G HA2 -0.196 3.766 3.960 0.004 0.000 0.676 190 G HA3 -0.196 3.766 3.960 0.004 0.000 0.676 190 G C -0.885 174.009 174.900 -0.010 0.000 1.039 190 G CA -0.951 44.140 45.100 -0.015 0.000 0.855 190 G HN 0.474 nan 8.290 nan 0.000 0.443 191 Q N 1.025 120.821 119.800 -0.007 0.000 2.286 191 Q HA 0.460 4.802 4.340 0.004 0.000 0.290 191 Q C 0.785 176.805 176.000 0.034 0.000 1.049 191 Q CA 1.063 56.875 55.803 0.014 0.000 0.923 191 Q CB 0.601 29.346 28.738 0.011 0.000 1.183 191 Q HN 0.909 nan 8.270 nan 0.000 0.383 192 K N 0.465 120.899 120.400 0.057 0.000 2.615 192 K HA 0.707 5.029 4.320 0.004 0.000 0.291 192 K C -1.471 175.210 176.600 0.134 0.000 1.017 192 K CA -1.164 55.156 56.287 0.055 0.000 0.882 192 K CB 1.489 33.986 32.500 -0.006 0.000 1.522 192 K HN 0.826 nan 8.250 nan 0.000 0.412 193 H N -1.620 117.490 119.070 0.067 0.000 3.094 193 H HA 0.705 5.263 4.556 0.004 0.000 0.335 193 H C -1.603 173.832 175.328 0.178 0.000 1.254 193 H CA -0.774 55.326 56.048 0.087 0.000 1.240 193 H CB 2.147 31.996 29.762 0.145 0.000 1.936 193 H HN 0.806 nan 8.280 nan 0.000 0.536 197 G N 3.047 111.848 108.800 0.001 0.000 2.556 197 G HA2 -0.302 3.661 3.960 0.004 0.000 0.283 197 G HA3 -0.302 3.661 3.960 0.004 0.000 0.283 197 G C 0.672 175.596 174.900 0.039 0.000 1.177 197 G CA 0.325 45.444 45.100 0.032 0.000 0.978 197 G HN 1.584 nan 8.290 nan 0.000 0.554 198 A N -0.286 122.556 122.820 0.037 0.000 2.275 198 A HA 0.635 4.957 4.320 0.004 0.000 0.212 198 A C 1.308 178.925 177.584 0.054 0.000 1.201 198 A CA 1.622 53.683 52.037 0.040 0.000 0.843 198 A CB -0.094 18.924 19.000 0.030 0.000 0.873 198 A HN 1.325 nan 8.150 nan 0.000 0.492 199 S N -0.381 115.352 115.700 0.054 0.000 2.525 199 S HA 0.325 4.797 4.470 0.004 0.000 0.278 199 S C -0.832 173.865 174.600 0.161 0.000 1.234 199 S CA -0.432 57.812 58.200 0.073 0.000 1.058 199 S CB 0.568 63.783 63.200 0.026 0.000 0.983 199 S HN 0.492 nan 8.310 nan 0.000 0.495 200 W N 5.215 126.501 121.300 -0.024 0.000 2.357 200 W HA 0.495 5.158 4.660 0.004 0.000 0.317 200 W C -1.313 175.212 176.519 0.010 0.000 1.101 200 W CA -1.099 56.246 57.345 0.000 0.000 1.380 200 W CB 0.013 29.463 29.460 -0.018 0.000 1.266 200 W HN 0.304 nan 8.180 nan 0.000 0.419 201 V N 7.943 127.829 119.914 -0.046 0.000 2.407 201 V HA 0.408 4.531 4.120 0.004 0.000 0.278 201 V C -0.153 175.777 176.094 -0.273 0.000 1.037 201 V CA -0.945 61.264 62.300 -0.152 0.000 0.900 201 V CB 0.937 32.735 31.823 -0.042 0.000 0.983 201 V HN 0.232 nan 8.190 nan 0.000 0.459 202 V N 5.411 125.107 119.914 -0.364 0.000 2.540 202 V HA 0.411 4.533 4.120 0.004 0.000 0.302 202 V C -0.216 175.788 176.094 -0.149 0.000 1.035 202 V CA -0.636 61.468 62.300 -0.328 0.000 0.873 202 V CB 2.217 33.660 31.823 -0.633 0.000 0.992 202 V HN 0.598 nan 8.190 nan 0.000 0.428 203 V N 7.961 127.837 119.914 -0.063 0.000 2.304 203 V HA 0.258 4.381 4.120 0.004 0.000 0.269 203 V C -1.076 175.007 176.094 -0.019 0.000 1.036 203 V CA -1.089 61.189 62.300 -0.038 0.000 0.840 203 V CB 1.541 33.352 31.823 -0.021 0.000 1.036 203 V HN 0.788 nan 8.190 nan 0.000 0.466 204 P HA 0.089 nan 4.420 nan 0.000 0.221 204 P C 0.686 178.006 177.300 0.033 0.000 1.150 204 P CA 1.358 64.472 63.100 0.024 0.000 0.800 204 P CB 0.649 32.376 31.700 0.046 0.000 0.787 205 G N -0.143 108.661 108.800 0.008 0.000 2.362 205 G HA2 -0.054 3.908 3.960 0.004 0.000 0.656 205 G HA3 -0.054 3.908 3.960 0.004 0.000 0.656 205 G C -2.079 172.817 174.900 -0.007 0.000 1.376 205 G CA -0.591 44.510 45.100 0.002 0.000 0.971 205 G HN 0.164 nan 8.290 nan 0.000 0.636 206 D N 0.471 120.865 120.400 -0.010 0.000 2.412 206 D HA 0.340 4.982 4.640 0.004 0.000 0.224 206 D C 1.477 177.770 176.300 -0.012 0.000 1.093 206 D CA -0.682 53.309 54.000 -0.015 0.000 0.850 206 D CB 1.541 42.334 40.800 -0.012 0.000 1.046 206 D HN 0.301 nan 8.370 nan 0.000 0.507 207 L N 4.255 125.457 121.223 -0.035 0.000 2.265 207 L HA -0.153 4.190 4.340 0.004 0.000 0.215 207 L C 2.142 179.003 176.870 -0.016 0.000 1.117 207 L CA 1.692 56.510 54.840 -0.037 0.000 0.782 207 L CB -0.582 41.392 42.059 -0.142 0.000 0.914 207 L HN 0.465 nan 8.230 nan 0.000 0.441 208 S N -1.980 113.710 115.700 -0.017 0.000 2.603 208 S HA -0.019 4.454 4.470 0.004 0.000 0.229 208 S C 1.185 175.783 174.600 -0.003 0.000 0.972 208 S CA 0.618 58.811 58.200 -0.011 0.000 0.935 208 S CB -0.403 62.789 63.200 -0.013 0.000 0.769 208 S HN 0.629 nan 8.310 nan 0.000 0.536 209 E N 0.007 120.209 120.200 0.002 0.000 2.630 209 E HA 0.274 4.627 4.350 0.004 0.000 0.218 209 E C 1.141 177.752 176.600 0.019 0.000 0.977 209 E CA 0.254 56.657 56.400 0.006 0.000 1.038 209 E CB 0.621 30.322 29.700 0.000 0.000 1.051 209 E HN 0.600 nan 8.360 nan 0.000 0.487 210 G N 2.227 111.048 108.800 0.035 0.000 2.225 210 G HA2 -0.308 3.655 3.960 0.004 0.000 0.254 210 G HA3 -0.308 3.655 3.960 0.004 0.000 0.254 210 G C 0.126 175.096 174.900 0.117 0.000 0.988 210 G CA 0.236 45.382 45.100 0.077 0.000 0.625 210 G HN 0.326 nan 8.290 nan 0.000 0.527 211 E N 0.040 120.275 120.200 0.058 0.000 2.392 211 E HA 0.522 4.875 4.350 0.004 0.000 0.264 211 E C -0.047 176.629 176.600 0.126 0.000 1.024 211 E CA 0.288 56.703 56.400 0.025 0.000 0.903 211 E CB 0.463 30.157 29.700 -0.010 0.000 0.963 211 E HN 0.813 nan 8.360 nan 0.000 0.432 212 Y N -1.546 118.809 120.300 0.092 0.000 2.624 212 Y HA 0.582 5.135 4.550 0.004 0.000 0.334 212 Y C -1.268 174.719 175.900 0.145 0.000 1.155 212 Y CA -1.106 57.091 58.100 0.162 0.000 1.046 212 Y CB 1.085 39.767 38.460 0.370 0.000 1.316 212 Y HN 0.284 nan 8.280 nan 0.000 0.457 213 S N 1.808 117.717 115.700 0.349 0.000 2.570 213 S HA 0.665 5.137 4.470 0.004 0.000 0.286 213 S C -1.913 172.881 174.600 0.322 0.000 1.099 213 S CA -0.716 57.617 58.200 0.222 0.000 0.913 213 S CB 1.894 65.169 63.200 0.125 0.000 1.085 213 S HN 0.820 nan 8.310 nan 0.000 0.480 214 L N 3.858 125.234 121.223 0.255 0.000 2.295 214 L HA 0.555 4.897 4.340 0.004 0.000 0.281 214 L C -1.209 175.799 176.870 0.230 0.000 1.018 214 L CA -0.365 54.614 54.840 0.232 0.000 0.841 214 L CB 0.139 42.317 42.059 0.198 0.000 1.218 214 L HN 0.571 nan 8.230 nan 0.000 0.424 215 L N 2.666 124.027 121.223 0.229 0.000 2.375 215 L HA 0.499 4.841 4.340 0.004 0.000 0.271 215 L C -0.234 176.811 176.870 0.292 0.000 1.107 215 L CA -0.609 54.401 54.840 0.283 0.000 0.806 215 L CB 0.952 43.154 42.059 0.239 0.000 1.146 215 L HN 0.499 nan 8.230 nan 0.000 0.447 216 D N 2.328 122.880 120.400 0.254 0.000 2.472 216 D HA 0.154 4.796 4.640 0.004 0.000 0.234 216 D C 0.518 176.782 176.300 -0.060 0.000 1.088 216 D CA -0.506 53.499 54.000 0.009 0.000 0.882 216 D CB 1.568 42.400 40.800 0.054 0.000 1.037 216 D HN 0.425 nan 8.370 nan 0.000 0.520 217 L N 4.622 125.814 121.223 -0.051 0.000 2.042 217 L HA -0.075 4.268 4.340 0.004 0.000 0.210 217 L C 2.385 179.164 176.870 -0.152 0.000 1.076 217 L CA 1.624 56.463 54.840 -0.001 0.000 0.749 217 L CB -0.350 41.681 42.059 -0.048 0.000 0.893 217 L HN 0.417 nan 8.230 nan 0.000 0.432 218 R N -1.154 119.239 120.500 -0.178 0.000 2.081 218 R HA -0.117 4.226 4.340 0.004 0.000 0.235 218 R C 1.861 178.048 176.300 -0.188 0.000 1.131 218 R CA 1.382 57.394 56.100 -0.146 0.000 0.960 218 R CB -0.201 30.021 30.300 -0.130 0.000 0.856 218 R HN 0.446 nan 8.270 nan 0.000 0.436 219 A N -0.032 122.652 122.820 -0.227 0.000 2.267 219 A HA 0.141 4.464 4.320 0.004 0.000 0.213 219 A C 0.304 177.630 177.584 -0.431 0.000 1.192 219 A CA -0.005 51.890 52.037 -0.236 0.000 0.851 219 A CB 0.131 19.049 19.000 -0.136 0.000 0.881 219 A HN 0.406 nan 8.150 nan 0.000 0.494 220 R N -0.643 119.415 120.500 -0.736 0.000 3.336 220 R HA -0.138 4.205 4.340 0.004 0.000 0.260 220 R C -0.977 174.623 176.300 -1.166 0.000 1.032 220 R CA 1.111 56.182 56.100 -1.714 0.000 0.693 220 R CB -1.781 27.615 30.300 -1.507 0.000 1.134 220 R HN 0.525 nan 8.270 nan 0.000 0.433 221 K N 0.380 120.483 120.400 -0.494 0.000 2.385 221 K HA 0.498 4.820 4.320 0.004 0.000 0.248 221 K C -0.600 176.072 176.600 0.121 0.000 0.955 221 K CA -1.112 55.106 56.287 -0.114 0.000 0.816 221 K CB 1.867 34.349 32.500 -0.030 0.000 1.250 221 K HN -0.178 nan 8.250 nan 0.000 0.434 222 L N 1.149 122.467 121.223 0.159 0.000 2.330 222 L HA 0.357 4.699 4.340 0.004 0.000 0.271 222 L C -0.469 176.500 176.870 0.166 0.000 1.013 222 L CA -0.158 54.800 54.840 0.198 0.000 0.816 222 L CB 1.580 43.780 42.059 0.234 0.000 1.287 222 L HN 0.621 nan 8.230 nan 0.000 0.435 223 E N 0.721 121.007 120.200 0.143 0.000 2.267 223 E HA 0.312 4.664 4.350 0.004 0.000 0.248 223 E C -0.933 175.703 176.600 0.060 0.000 0.899 223 E CA -0.377 56.084 56.400 0.102 0.000 0.764 223 E CB 0.992 30.758 29.700 0.111 0.000 1.227 223 E HN 0.717 nan 8.360 nan 0.000 0.421 224 T N 0.243 114.799 114.554 0.004 0.000 2.849 224 T HA 0.771 5.124 4.350 0.004 0.000 0.284 224 T C 0.526 175.068 174.700 -0.263 0.000 1.004 224 T CA -0.323 61.707 62.100 -0.116 0.000 1.021 224 T CB 1.713 70.531 68.868 -0.083 0.000 1.013 224 T HN 0.405 nan 8.240 nan 0.000 0.527 225 G N 0.633 109.047 108.800 -0.643 0.000 2.623 225 G HA2 0.518 4.481 3.960 0.004 0.000 0.290 225 G HA3 0.518 4.481 3.960 0.004 0.000 0.290 225 G C -1.902 172.489 174.900 -0.847 0.000 1.437 225 G CA -0.845 43.778 45.100 -0.796 0.000 0.798 225 G HN 0.889 nan 8.290 nan 0.000 0.488 226 N N -0.589 117.964 118.700 -0.245 0.000 2.264 226 N HA 0.312 5.054 4.740 0.004 0.000 0.288 226 N C 0.869 176.519 175.510 0.232 0.000 1.094 226 N CA -0.115 52.947 53.050 0.020 0.000 0.817 226 N CB 2.483 40.962 38.487 -0.014 0.000 1.604 226 N HN 0.714 nan 8.380 nan 0.000 0.473 227 V N 0.575 120.652 119.914 0.271 0.000 3.354 227 V HA 0.371 4.493 4.120 0.004 0.000 0.258 227 V C 1.080 177.235 176.094 0.102 0.000 1.159 227 V CA 0.479 62.896 62.300 0.195 0.000 1.125 227 V CB -0.246 31.681 31.823 0.174 0.000 0.774 227 V HN 0.435 nan 8.190 nan 0.000 0.464 228 R N 0.000 120.549 120.500 0.082 0.000 2.786 228 R HA 0.000 4.342 4.340 0.004 0.000 0.208 228 R CA 0.000 56.128 56.100 0.047 0.000 0.921 228 R CB 0.000 30.321 30.300 0.035 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535