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 2o7u_1_I DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFEDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 K N 1.500 121.904 120.400 0.008 0.000 3.173 4 K HA 0.255 4.576 4.320 0.001 0.000 0.255 4 K C -0.189 176.417 176.600 0.010 0.000 1.235 4 K CA 0.036 56.331 56.287 0.013 0.000 1.250 4 K CB 0.605 33.114 32.500 0.014 0.000 1.382 4 K HN 0.078 nan 8.250 nan 0.000 0.421 5 T N 0.538 115.098 114.554 0.010 0.000 2.809 5 T HA 0.224 4.575 4.350 0.001 0.000 0.284 5 T C -0.248 174.465 174.700 0.021 0.000 0.992 5 T CA -0.648 61.456 62.100 0.006 0.000 0.957 5 T CB 1.766 70.631 68.868 -0.005 0.000 0.942 5 T HN -0.111 nan 8.240 nan 0.000 0.439 6 V N 4.738 124.676 119.914 0.040 0.000 2.432 6 V HA 0.312 4.433 4.120 0.001 0.000 0.271 6 V C 0.600 176.748 176.094 0.091 0.000 1.046 6 V CA -0.579 61.767 62.300 0.078 0.000 0.945 6 V CB 0.567 32.484 31.823 0.156 0.000 0.992 6 V HN 0.702 nan 8.190 nan 0.000 0.471 7 R N 4.839 125.373 120.500 0.057 0.000 2.296 7 R HA 0.181 4.521 4.340 0.001 0.000 0.327 7 R C -0.376 175.970 176.300 0.077 0.000 1.137 7 R CA -0.297 55.839 56.100 0.061 0.000 1.020 7 R CB 0.647 30.955 30.300 0.014 0.000 1.110 7 R HN 0.708 nan 8.270 nan 0.000 0.499 8 W N 3.903 125.211 121.300 0.014 0.000 2.218 8 W HA 0.123 4.783 4.660 0.001 0.000 0.326 8 W C -0.318 176.217 176.519 0.027 0.000 1.276 8 W CA -0.805 56.565 57.345 0.041 0.000 1.210 8 W CB 1.304 30.815 29.460 0.084 0.000 1.143 8 W HN 0.412 nan 8.180 nan 0.000 0.563 9 c N 6.431 125.006 118.600 -0.042 0.000 2.246 9 c HA 0.692 5.262 4.570 0.001 0.000 0.329 9 c C 0.324 174.560 174.090 0.243 0.000 1.221 9 c CA -0.379 55.989 56.329 0.064 0.000 1.697 9 c CB -1.247 41.228 42.510 -0.059 0.000 2.312 9 c HN 0.553 nan 8.230 nan 0.000 0.509 10 A N 5.549 128.503 122.820 0.224 0.000 2.290 10 A HA 0.630 4.951 4.320 0.001 0.000 0.310 10 A C -0.346 177.300 177.584 0.103 0.000 1.202 10 A CA -0.321 51.831 52.037 0.192 0.000 0.837 10 A CB 0.677 19.767 19.000 0.149 0.000 1.139 10 A HN 0.838 nan 8.150 nan 0.000 0.509 11 V N 3.254 123.227 119.914 0.098 0.000 2.339 11 V HA 0.463 4.584 4.120 0.001 0.000 0.261 11 V C 0.721 176.811 176.094 -0.006 0.000 1.058 11 V CA 0.599 62.925 62.300 0.043 0.000 0.897 11 V CB -0.955 30.905 31.823 0.062 0.000 1.052 11 V HN 1.227 nan 8.190 nan 0.000 0.480 12 S N 3.271 118.948 115.700 -0.037 0.000 3.795 12 S HA -0.168 4.302 4.470 0.001 0.000 0.639 12 S C 1.348 175.889 174.600 -0.098 0.000 2.014 12 S CA 0.396 58.545 58.200 -0.085 0.000 2.183 12 S CB -0.255 62.867 63.200 -0.130 0.000 0.328 12 S HN 0.885 nan 8.310 nan 0.000 1.794 13 E N 0.451 120.535 120.200 -0.194 0.000 2.085 13 E HA -0.150 4.200 4.350 0.001 0.000 0.194 13 E C 1.781 178.270 176.600 -0.185 0.000 0.994 13 E CA 2.187 58.449 56.400 -0.230 0.000 0.801 13 E CB -0.405 29.094 29.700 -0.335 0.000 0.743 13 E HN 0.784 nan 8.360 nan 0.000 0.453 14 H N 0.549 119.602 119.070 -0.028 0.000 2.307 14 H HA 0.020 4.576 4.556 0.001 0.000 0.303 14 H C 2.218 177.553 175.328 0.011 0.000 1.073 14 H CA 1.153 57.195 56.048 -0.010 0.000 1.338 14 H CB 0.117 29.907 29.762 0.047 0.000 1.389 14 H HN 0.173 nan 8.280 nan 0.000 0.503 15 E N 0.780 121.067 120.200 0.144 0.000 2.077 15 E HA -0.181 4.169 4.350 0.001 0.000 0.193 15 E C 2.537 179.180 176.600 0.072 0.000 0.989 15 E CA 0.652 57.116 56.400 0.107 0.000 0.800 15 E CB -0.142 29.621 29.700 0.104 0.000 0.746 15 E HN 0.474 nan 8.360 nan 0.000 0.452 16 A N 1.201 124.044 122.820 0.038 0.000 1.917 16 A HA -0.247 4.074 4.320 0.001 0.000 0.219 16 A C 2.409 179.995 177.584 0.003 0.000 1.182 16 A CA 2.279 54.327 52.037 0.018 0.000 0.633 16 A CB -1.035 17.955 19.000 -0.017 0.000 0.819 16 A HN 0.225 nan 8.150 nan 0.000 0.448 17 T N -0.569 113.967 114.554 -0.031 0.000 2.737 17 T HA -0.132 4.218 4.350 0.001 0.000 0.265 17 T C 1.983 176.699 174.700 0.026 0.000 1.038 17 T CA 1.516 63.572 62.100 -0.074 0.000 1.144 17 T CB -0.196 68.495 68.868 -0.295 0.000 0.866 17 T HN 0.572 nan 8.240 nan 0.000 0.434 18 K N 0.251 120.713 120.400 0.103 0.000 2.103 18 K HA -0.133 4.188 4.320 0.001 0.000 0.207 18 K C 2.651 179.350 176.600 0.167 0.000 1.048 18 K CA 1.242 57.651 56.287 0.204 0.000 0.930 18 K CB -0.507 32.116 32.500 0.206 0.000 0.716 18 K HN 0.374 nan 8.250 nan 0.000 0.444 19 c N 1.132 119.802 118.600 0.116 0.000 2.425 19 c HA -0.092 4.479 4.570 0.001 0.000 0.277 19 c C 2.777 176.908 174.090 0.068 0.000 1.280 19 c CA 1.360 57.767 56.329 0.130 0.000 1.744 19 c CB -0.620 41.955 42.510 0.108 0.000 1.989 19 c HN 0.578 nan 8.230 nan 0.000 0.491 20 Q N 1.454 121.267 119.800 0.021 0.000 2.119 20 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 20 Q C 2.295 178.246 176.000 -0.083 0.000 0.972 20 Q CA 2.640 58.423 55.803 -0.033 0.000 0.847 20 Q CB -0.271 28.447 28.738 -0.033 0.000 0.903 20 Q HN 0.840 nan 8.270 nan 0.000 0.433 21 S N -0.755 114.899 115.700 -0.077 0.000 2.470 21 S HA -0.025 4.446 4.470 0.001 0.000 0.225 21 S C 1.659 175.960 174.600 -0.499 0.000 1.006 21 S CA 0.304 58.385 58.200 -0.198 0.000 0.934 21 S CB -0.499 62.672 63.200 -0.049 0.000 0.778 21 S HN 0.393 nan 8.310 nan 0.000 0.517 22 F N 3.568 123.137 119.950 -0.636 0.000 2.102 22 F HA 0.083 4.611 4.527 0.001 0.000 0.298 22 F C 2.465 178.053 175.800 -0.354 0.000 1.105 22 F CA 1.018 58.643 58.000 -0.626 0.000 1.239 22 F CB -0.878 37.999 39.000 -0.205 0.000 0.991 22 F HN 0.177 nan 8.300 nan 0.000 0.474 23 R N 0.396 120.747 120.500 -0.247 0.000 2.094 23 R HA -0.188 4.153 4.340 0.001 0.000 0.239 23 R C 1.999 178.158 176.300 -0.234 0.000 1.137 23 R CA 2.291 58.226 56.100 -0.275 0.000 0.943 23 R CB -0.566 29.630 30.300 -0.175 0.000 0.850 23 R HN 0.220 nan 8.270 nan 0.000 0.433 24 D N -0.474 119.779 120.400 -0.244 0.000 2.078 24 D HA -0.159 4.482 4.640 0.001 0.000 0.193 24 D C 1.970 178.087 176.300 -0.304 0.000 0.990 24 D CA 1.673 55.508 54.000 -0.275 0.000 0.827 24 D CB -0.670 39.927 40.800 -0.339 0.000 0.975 24 D HN 0.485 nan 8.370 nan 0.000 0.451 25 H N -0.440 118.420 119.070 -0.350 0.000 2.421 25 H HA -0.008 4.548 4.556 0.001 0.000 0.298 25 H C 2.075 177.356 175.328 -0.078 0.000 1.087 25 H CA 0.926 56.755 56.048 -0.364 0.000 1.330 25 H CB 0.122 29.331 29.762 -0.922 0.000 1.388 25 H HN 0.021 nan 8.280 nan 0.000 0.526 26 M N 0.285 119.904 119.600 0.031 0.000 2.175 26 M HA -0.116 4.364 4.480 0.001 0.000 0.264 26 M C 1.937 178.240 176.300 0.005 0.000 1.063 26 M CA 1.374 56.732 55.300 0.096 0.000 1.119 26 M CB -0.523 32.048 32.600 -0.049 0.000 1.377 26 M HN 0.191 nan 8.290 nan 0.000 0.415 27 K N 0.328 120.690 120.400 -0.063 0.000 2.097 27 K HA -0.109 4.211 4.320 0.001 0.000 0.206 27 K C 2.099 178.673 176.600 -0.043 0.000 1.049 27 K CA 1.810 58.059 56.287 -0.064 0.000 0.933 27 K CB -0.088 32.358 32.500 -0.090 0.000 0.717 27 K HN 0.404 nan 8.250 nan 0.000 0.442 28 S N -0.343 115.335 115.700 -0.037 0.000 2.461 28 S HA -0.038 4.433 4.470 0.001 0.000 0.228 28 S C 1.761 176.360 174.600 -0.002 0.000 1.005 28 S CA 0.726 58.915 58.200 -0.019 0.000 0.942 28 S CB 0.147 63.334 63.200 -0.023 0.000 0.776 28 S HN 0.030 nan 8.310 nan 0.000 0.514 29 V N -0.010 119.903 119.914 -0.001 0.000 3.570 29 V HA 0.434 4.555 4.120 0.001 0.000 0.257 29 V C 0.321 176.323 176.094 -0.154 0.000 1.272 29 V CA -0.134 62.094 62.300 -0.120 0.000 1.079 29 V CB -0.327 31.330 31.823 -0.278 0.000 0.829 29 V HN 0.295 nan 8.190 nan 0.000 0.454 30 I N 3.062 123.591 120.570 -0.068 0.000 2.365 30 I HA 0.386 4.556 4.170 0.001 0.000 0.291 30 I C -1.659 174.449 176.117 -0.015 0.000 1.004 30 I CA -2.255 59.030 61.300 -0.024 0.000 1.311 30 I CB 0.983 38.986 38.000 0.005 0.000 1.401 30 I HN 0.099 nan 8.210 nan 0.000 0.491 31 P HA 0.030 nan 4.420 nan 0.000 0.274 31 P C 0.771 178.067 177.300 -0.005 0.000 1.264 31 P CA -0.188 62.910 63.100 -0.003 0.000 0.795 31 P CB 0.493 32.197 31.700 0.006 0.000 1.064 32 S N 0.265 115.962 115.700 -0.005 0.000 2.353 32 S HA -0.202 4.268 4.470 0.001 0.000 0.222 32 S C 1.292 175.889 174.600 -0.005 0.000 1.035 32 S CA 2.123 60.319 58.200 -0.008 0.000 1.025 32 S CB -1.180 62.016 63.200 -0.006 0.000 0.902 32 S HN 0.666 nan 8.310 nan 0.000 0.440 33 D N 0.417 120.817 120.400 0.001 0.000 2.349 33 D HA 0.198 4.839 4.640 0.001 0.000 0.224 33 D C 1.022 177.326 176.300 0.007 0.000 1.029 33 D CA 0.497 54.500 54.000 0.004 0.000 0.879 33 D CB -0.895 39.910 40.800 0.007 0.000 0.906 33 D HN 0.416 nan 8.370 nan 0.000 0.528 34 G N 0.775 109.579 108.800 0.006 0.000 2.588 34 G HA2 0.417 4.378 3.960 0.001 0.000 0.278 34 G HA3 0.417 4.378 3.960 0.001 0.000 0.278 34 G C -2.296 172.607 174.900 0.005 0.000 1.307 34 G CA -1.197 43.909 45.100 0.011 0.000 1.016 34 G HN 0.050 nan 8.290 nan 0.000 0.503 35 P HA 0.205 nan 4.420 nan 0.000 0.271 35 P C -0.458 176.828 177.300 -0.023 0.000 1.220 35 P CA 0.067 63.169 63.100 0.004 0.000 0.768 35 P CB 1.552 33.263 31.700 0.018 0.000 0.848 36 S N 1.595 117.275 115.700 -0.034 0.000 2.689 36 S HA 0.631 5.102 4.470 0.001 0.000 0.306 36 S C -1.072 173.469 174.600 -0.099 0.000 1.104 36 S CA -0.785 57.372 58.200 -0.072 0.000 0.973 36 S CB 1.316 64.485 63.200 -0.052 0.000 1.121 36 S HN 0.330 nan 8.310 nan 0.000 0.523 37 V N 1.899 121.715 119.914 -0.165 0.000 2.623 37 V HA 0.858 4.979 4.120 0.001 0.000 0.304 37 V C -0.334 175.697 176.094 -0.104 0.000 1.054 37 V CA -0.224 61.980 62.300 -0.161 0.000 0.882 37 V CB 1.096 32.678 31.823 -0.402 0.000 1.002 37 V HN 1.105 nan 8.190 nan 0.000 0.424 38 A N 5.360 128.171 122.820 -0.016 0.000 2.288 38 A HA 0.877 5.198 4.320 0.001 0.000 0.328 38 A C -0.553 177.068 177.584 0.061 0.000 1.123 38 A CA -0.479 51.559 52.037 0.002 0.000 0.861 38 A CB 1.521 20.523 19.000 0.004 0.000 1.272 38 A HN 1.017 nan 8.150 nan 0.000 0.490 39 c N 0.519 119.149 118.600 0.050 0.000 2.408 39 c HA 0.664 5.234 4.570 0.001 0.000 0.321 39 c C -0.331 173.795 174.090 0.060 0.000 1.245 39 c CA -0.585 55.796 56.329 0.086 0.000 1.523 39 c CB 0.498 43.046 42.510 0.064 0.000 2.178 39 c HN 0.557 nan 8.230 nan 0.000 0.488 40 V N 3.476 123.436 119.914 0.076 0.000 2.444 40 V HA 0.431 4.551 4.120 0.001 0.000 0.294 40 V C -0.012 176.108 176.094 0.044 0.000 1.022 40 V CA -0.568 61.756 62.300 0.040 0.000 0.850 40 V CB 1.481 33.317 31.823 0.022 0.000 0.992 40 V HN 0.822 nan 8.190 nan 0.000 0.426 41 K N 4.748 125.161 120.400 0.021 0.000 2.201 41 K HA 0.558 4.879 4.320 0.001 0.000 0.278 41 K C -0.746 175.851 176.600 -0.005 0.000 1.027 41 K CA -0.631 55.663 56.287 0.012 0.000 0.909 41 K CB 0.773 33.270 32.500 -0.006 0.000 1.062 41 K HN 0.507 nan 8.250 nan 0.000 0.465 42 K N 1.727 122.123 120.400 -0.007 0.000 2.482 42 K HA 0.315 4.636 4.320 0.001 0.000 0.257 42 K C 0.212 176.790 176.600 -0.037 0.000 0.969 42 K CA -0.542 55.729 56.287 -0.025 0.000 0.842 42 K CB 1.775 34.258 32.500 -0.029 0.000 1.359 42 K HN 0.628 nan 8.250 nan 0.000 0.441 43 A N 0.706 123.495 122.820 -0.052 0.000 1.972 43 A HA -0.087 4.233 4.320 0.001 0.000 0.219 43 A C 0.784 178.326 177.584 -0.069 0.000 1.169 43 A CA 2.041 54.040 52.037 -0.063 0.000 0.635 43 A CB -0.212 18.750 19.000 -0.064 0.000 0.810 43 A HN 0.716 nan 8.150 nan 0.000 0.446 44 S N -3.580 112.081 115.700 -0.066 0.000 2.656 44 S HA 0.428 4.899 4.470 0.001 0.000 0.273 44 S C 0.512 175.090 174.600 -0.036 0.000 1.168 44 S CA -0.025 58.144 58.200 -0.052 0.000 0.817 44 S CB 0.056 63.190 63.200 -0.111 0.000 1.146 44 S HN 0.846 nan 8.310 nan 0.000 0.475 45 Y N 0.462 120.792 120.300 0.050 0.000 2.274 45 Y HA 0.088 4.639 4.550 0.001 0.000 0.290 45 Y C 1.851 177.769 175.900 0.029 0.000 1.145 45 Y CA 1.341 59.477 58.100 0.060 0.000 1.203 45 Y CB -0.498 38.022 38.460 0.100 0.000 0.984 45 Y HN 0.502 nan 8.280 nan 0.000 0.533 46 L N 1.248 121.806 121.223 -1.108 0.000 2.093 46 L HA -0.105 4.236 4.340 0.001 0.000 0.208 46 L C 1.616 178.292 176.870 -0.324 0.000 1.085 46 L CA 1.884 56.230 54.840 -0.823 0.000 0.755 46 L CB -0.860 40.688 42.059 -0.851 0.000 0.904 46 L HN 0.162 nan 8.230 nan 0.000 0.435 47 D N -1.160 119.092 120.400 -0.248 0.000 2.178 47 D HA -0.170 4.470 4.640 0.001 0.000 0.201 47 D C 2.330 178.574 176.300 -0.093 0.000 0.980 47 D CA 1.415 55.334 54.000 -0.136 0.000 0.842 47 D CB -0.360 40.377 40.800 -0.105 0.000 0.948 47 D HN 0.417 nan 8.370 nan 0.000 0.472 48 c N 0.279 118.834 118.600 -0.075 0.000 2.429 48 c HA -0.053 4.517 4.570 0.001 0.000 0.277 48 c C 2.790 176.853 174.090 -0.046 0.000 1.262 48 c CA -0.061 56.244 56.329 -0.041 0.000 1.733 48 c CB -0.882 41.629 42.510 0.002 0.000 2.010 48 c HN 0.332 nan 8.230 nan 0.000 0.483 49 I N 0.489 121.038 120.570 -0.035 0.000 2.099 49 I HA -0.253 3.918 4.170 0.001 0.000 0.239 49 I C 2.813 178.903 176.117 -0.045 0.000 1.066 49 I CA 1.642 62.928 61.300 -0.023 0.000 1.324 49 I CB -0.562 37.440 38.000 0.004 0.000 1.037 49 I HN 0.303 nan 8.210 nan 0.000 0.401 50 R N 0.581 121.044 120.500 -0.063 0.000 2.117 50 R HA -0.198 4.143 4.340 0.001 0.000 0.243 50 R C 2.332 178.601 176.300 -0.052 0.000 1.143 50 R CA 1.564 57.629 56.100 -0.059 0.000 0.968 50 R CB -0.525 29.733 30.300 -0.069 0.000 0.863 50 R HN 0.447 nan 8.270 nan 0.000 0.444 51 A N 1.105 123.893 122.820 -0.054 0.000 1.873 51 A HA -0.108 4.213 4.320 0.001 0.000 0.215 51 A C 2.149 179.703 177.584 -0.050 0.000 1.186 51 A CA 1.008 53.016 52.037 -0.049 0.000 0.616 51 A CB -0.365 18.606 19.000 -0.048 0.000 0.823 51 A HN 0.155 nan 8.150 nan 0.000 0.442 52 I N -0.081 120.455 120.570 -0.058 0.000 2.286 52 I HA -0.285 3.886 4.170 0.001 0.000 0.248 52 I C 2.907 178.997 176.117 -0.046 0.000 1.115 52 I CA 1.064 62.326 61.300 -0.063 0.000 1.392 52 I CB -0.180 37.771 38.000 -0.081 0.000 1.065 52 I HN 0.355 nan 8.210 nan 0.000 0.418 53 A N 0.386 123.181 122.820 -0.040 0.000 1.933 53 A HA -0.075 4.246 4.320 0.001 0.000 0.218 53 A C 2.325 179.890 177.584 -0.031 0.000 1.175 53 A CA 1.679 53.696 52.037 -0.033 0.000 0.628 53 A CB -0.671 18.308 19.000 -0.035 0.000 0.814 53 A HN 0.419 nan 8.150 nan 0.000 0.444 54 A N -1.444 121.356 122.820 -0.034 0.000 2.251 54 A HA 0.272 4.592 4.320 0.001 0.000 0.209 54 A C 0.931 178.498 177.584 -0.027 0.000 1.187 54 A CA 0.836 52.855 52.037 -0.030 0.000 0.823 54 A CB -0.545 18.436 19.000 -0.032 0.000 0.846 54 A HN 0.749 nan 8.150 nan 0.000 0.486 55 N N -0.784 117.898 118.700 -0.029 0.000 2.818 55 N HA -0.171 4.570 4.740 0.001 0.000 0.250 55 N C 0.352 175.847 175.510 -0.026 0.000 1.108 55 N CA 1.486 54.521 53.050 -0.026 0.000 0.745 55 N CB -1.681 36.794 38.487 -0.020 0.000 1.104 55 N HN 0.710 nan 8.380 nan 0.000 0.557 56 E N -1.277 118.905 120.200 -0.030 0.000 2.364 56 E HA 0.366 4.717 4.350 0.001 0.000 0.196 56 E C 0.579 177.162 176.600 -0.029 0.000 0.990 56 E CA 0.822 57.206 56.400 -0.027 0.000 0.886 56 E CB 0.382 30.065 29.700 -0.028 0.000 0.866 56 E HN 0.487 nan 8.360 nan 0.000 0.493 57 A N 0.165 122.960 122.820 -0.042 0.000 2.564 57 A HA 0.409 4.729 4.320 0.001 0.000 0.288 57 A C -0.798 176.739 177.584 -0.078 0.000 1.164 57 A CA -0.687 51.316 52.037 -0.056 0.000 0.712 57 A CB 1.303 20.261 19.000 -0.070 0.000 1.303 57 A HN -0.088 nan 8.150 nan 0.000 0.418 58 D N -0.796 119.536 120.400 -0.114 0.000 2.504 58 D HA 0.417 5.057 4.640 0.001 0.000 0.276 58 D C 0.359 176.524 176.300 -0.225 0.000 1.073 58 D CA 1.329 55.255 54.000 -0.124 0.000 0.905 58 D CB 1.047 41.806 40.800 -0.070 0.000 1.350 58 D HN 0.807 nan 8.370 nan 0.000 0.496 59 A N 0.806 123.370 122.820 -0.427 0.000 2.486 59 A HA 0.636 4.957 4.320 0.001 0.000 0.300 59 A C -1.404 175.534 177.584 -1.077 0.000 1.048 59 A CA -0.562 51.020 52.037 -0.758 0.000 0.696 59 A CB 2.386 20.760 19.000 -1.044 0.000 1.278 59 A HN -0.058 nan 8.150 nan 0.000 0.405 60 V N 1.065 120.573 119.914 -0.677 0.000 3.087 60 V HA 0.736 4.856 4.120 0.001 0.000 0.306 60 V C -0.630 175.443 176.094 -0.036 0.000 1.187 60 V CA -0.316 61.756 62.300 -0.380 0.000 0.999 60 V CB 2.725 34.468 31.823 -0.134 0.000 1.049 60 V HN 1.056 nan 8.190 nan 0.000 0.431 61 T N 6.811 121.498 114.554 0.222 0.000 2.767 61 T HA 0.665 5.016 4.350 0.001 0.000 0.288 61 T C -0.476 174.365 174.700 0.236 0.000 0.963 61 T CA -0.191 62.098 62.100 0.315 0.000 1.019 61 T CB 0.588 69.731 68.868 0.459 0.000 0.923 61 T HN 0.485 nan 8.240 nan 0.000 0.468 62 L N 2.380 123.715 121.223 0.188 0.000 2.354 62 L HA 0.487 4.828 4.340 0.001 0.000 0.269 62 L C 0.436 177.246 176.870 -0.101 0.000 1.005 62 L CA -1.232 53.641 54.840 0.054 0.000 0.819 62 L CB 1.815 43.915 42.059 0.068 0.000 1.311 62 L HN 0.647 nan 8.230 nan 0.000 0.423 63 D N 1.451 121.582 120.400 -0.449 0.000 2.443 63 D HA 0.041 4.681 4.640 0.001 0.000 0.239 63 D C 0.883 177.162 176.300 -0.035 0.000 1.136 63 D CA 0.394 54.015 54.000 -0.632 0.000 0.879 63 D CB 1.941 42.434 40.800 -0.513 0.000 1.195 63 D HN 0.684 nan 8.370 nan 0.000 0.443 64 A N 3.999 126.932 122.820 0.188 0.000 1.917 64 A HA -0.166 4.155 4.320 0.001 0.000 0.219 64 A C 2.127 179.925 177.584 0.357 0.000 1.182 64 A CA 2.234 54.474 52.037 0.339 0.000 0.633 64 A CB -1.231 17.982 19.000 0.354 0.000 0.819 64 A HN 0.769 nan 8.150 nan 0.000 0.448 65 G N -0.268 108.725 108.800 0.322 0.000 2.505 65 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 65 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 65 G C 1.508 176.528 174.900 0.200 0.000 1.145 65 G CA 1.254 46.509 45.100 0.258 0.000 0.761 65 G HN 0.488 nan 8.290 nan 0.000 0.571 66 L N 0.090 121.371 121.223 0.096 0.000 2.270 66 L HA 0.038 4.379 4.340 0.001 0.000 0.210 66 L C 2.897 179.857 176.870 0.150 0.000 1.104 66 L CA -0.050 54.822 54.840 0.054 0.000 0.804 66 L CB -0.304 41.635 42.059 -0.200 0.000 0.937 66 L HN 0.063 nan 8.230 nan 0.000 0.450 67 V N -0.400 119.622 119.914 0.180 0.000 2.332 67 V HA -0.353 3.768 4.120 0.001 0.000 0.248 67 V C 2.310 178.549 176.094 0.242 0.000 1.055 67 V CA 2.043 64.466 62.300 0.207 0.000 1.038 67 V CB -0.724 31.251 31.823 0.253 0.000 0.651 67 V HN 0.417 nan 8.190 nan 0.000 0.450 68 Y N 1.562 121.963 120.300 0.170 0.000 2.081 68 Y HA -0.302 4.249 4.550 0.001 0.000 0.280 68 Y C 2.412 178.400 175.900 0.147 0.000 1.163 68 Y CA 2.237 60.434 58.100 0.161 0.000 1.135 68 Y CB -0.459 38.044 38.460 0.072 0.000 0.970 68 Y HN 0.301 nan 8.280 nan 0.000 0.498 69 D N 0.124 120.603 120.400 0.132 0.000 2.123 69 D HA -0.207 4.434 4.640 0.001 0.000 0.196 69 D C 2.260 178.548 176.300 -0.020 0.000 0.992 69 D CA 1.614 55.632 54.000 0.030 0.000 0.833 69 D CB -0.644 40.249 40.800 0.155 0.000 0.954 69 D HN 0.508 nan 8.370 nan 0.000 0.455 70 A N -0.119 122.740 122.820 0.066 0.000 2.019 70 A HA -0.192 4.129 4.320 0.001 0.000 0.219 70 A C 2.105 179.714 177.584 0.043 0.000 1.164 70 A CA 1.142 53.215 52.037 0.060 0.000 0.644 70 A CB -0.959 18.101 19.000 0.099 0.000 0.805 70 A HN 0.486 nan 8.150 nan 0.000 0.449 71 Y N 0.063 120.310 120.300 -0.089 0.000 2.200 71 Y HA 0.083 4.633 4.550 0.001 0.000 0.290 71 Y C 0.403 176.224 175.900 -0.132 0.000 1.137 71 Y CA -0.029 58.007 58.100 -0.108 0.000 1.163 71 Y CB -0.186 38.200 38.460 -0.125 0.000 0.988 71 Y HN 0.158 nan 8.280 nan 0.000 0.518 72 L N 1.817 122.659 121.223 -0.635 0.000 2.516 72 L HA 0.045 4.386 4.340 0.001 0.000 0.288 72 L C 0.790 177.419 176.870 -0.402 0.000 1.246 72 L CA 0.683 55.121 54.840 -0.670 0.000 0.844 72 L CB -0.298 41.498 42.059 -0.438 0.000 1.106 72 L HN 0.325 nan 8.230 nan 0.000 0.509 73 A N 4.537 127.150 122.820 -0.344 0.000 2.425 73 A HA 0.466 4.787 4.320 0.001 0.000 0.242 73 A C -1.479 176.020 177.584 -0.141 0.000 1.077 73 A CA -0.615 51.303 52.037 -0.197 0.000 0.781 73 A CB -0.451 18.456 19.000 -0.156 0.000 1.020 73 A HN 0.753 nan 8.150 nan 0.000 0.494 74 P HA 0.118 nan 4.420 nan 0.000 0.261 74 P C 0.196 177.454 177.300 -0.070 0.000 1.352 74 P CA 0.159 63.211 63.100 -0.080 0.000 0.891 74 P CB -0.018 31.647 31.700 -0.058 0.000 1.383 75 N N 0.976 119.627 118.700 -0.081 0.000 2.173 75 N HA -0.083 4.657 4.740 0.001 0.000 0.184 75 N C 0.023 175.510 175.510 -0.038 0.000 1.025 75 N CA 0.388 53.404 53.050 -0.057 0.000 0.852 75 N CB -0.697 37.758 38.487 -0.053 0.000 0.998 75 N HN 0.026 nan 8.380 nan 0.000 0.427 76 N N 0.375 119.044 118.700 -0.051 0.000 2.671 76 N HA -0.144 4.596 4.740 0.001 0.000 0.261 76 N C -1.449 174.101 175.510 0.067 0.000 1.053 76 N CA -0.043 53.019 53.050 0.020 0.000 0.732 76 N CB -0.940 37.556 38.487 0.015 0.000 0.887 76 N HN 0.244 nan 8.380 nan 0.000 0.546 77 L N -0.087 121.186 121.223 0.085 0.000 2.344 77 L HA 0.533 4.873 4.340 0.001 0.000 0.272 77 L C 0.486 177.407 176.870 0.084 0.000 1.035 77 L CA -0.727 54.152 54.840 0.065 0.000 0.807 77 L CB 1.128 43.210 42.059 0.038 0.000 1.237 77 L HN 0.003 nan 8.230 nan 0.000 0.442 78 K N 2.463 122.881 120.400 0.031 0.000 2.292 78 K HA 0.466 4.786 4.320 0.001 0.000 0.257 78 K C -2.539 174.038 176.600 -0.039 0.000 0.940 78 K CA -2.271 54.014 56.287 -0.004 0.000 0.811 78 K CB 1.949 34.440 32.500 -0.014 0.000 1.120 78 K HN 0.196 nan 8.250 nan 0.000 0.428 79 P HA 0.097 nan 4.420 nan 0.000 0.271 79 P C 0.162 177.358 177.300 -0.173 0.000 1.220 79 P CA -0.116 62.870 63.100 -0.190 0.000 0.768 79 P CB 1.091 32.499 31.700 -0.486 0.000 0.848 80 V N 3.029 122.886 119.914 -0.094 0.000 3.305 80 V HA 0.092 4.213 4.120 0.001 0.000 0.247 80 V C 0.373 176.483 176.094 0.026 0.000 1.426 80 V CA 0.498 62.779 62.300 -0.033 0.000 1.162 80 V CB 1.027 32.853 31.823 0.005 0.000 0.961 80 V HN 0.265 nan 8.190 nan 0.000 0.449 81 V N 0.835 120.802 119.914 0.089 0.000 2.623 81 V HA 0.827 4.947 4.120 0.001 0.000 0.304 81 V C -0.435 175.814 176.094 0.259 0.000 1.054 81 V CA -0.502 61.918 62.300 0.200 0.000 0.882 81 V CB 1.539 33.512 31.823 0.251 0.000 1.002 81 V HN 0.254 nan 8.190 nan 0.000 0.424 82 A N 3.641 126.661 122.820 0.333 0.000 2.305 82 A HA 0.728 5.049 4.320 0.001 0.000 0.322 82 A C -0.025 177.872 177.584 0.522 0.000 1.187 82 A CA -0.564 51.719 52.037 0.410 0.000 0.825 82 A CB 0.515 19.762 19.000 0.412 0.000 1.164 82 A HN 0.840 nan 8.150 nan 0.000 0.498 83 E N 0.716 121.189 120.200 0.454 0.000 2.392 83 E HA 0.356 4.707 4.350 0.001 0.000 0.264 83 E C -0.804 175.749 176.600 -0.079 0.000 1.024 83 E CA 0.396 56.884 56.400 0.146 0.000 0.903 83 E CB 0.588 30.271 29.700 -0.029 0.000 0.963 83 E HN 0.553 nan 8.360 nan 0.000 0.432 84 F N 0.708 120.407 119.950 -0.418 0.000 2.561 84 F HA 0.610 5.137 4.527 0.001 0.000 0.321 84 F C -1.149 174.250 175.800 -0.667 0.000 1.065 84 F CA -0.968 56.772 58.000 -0.434 0.000 0.934 84 F CB 0.710 39.625 39.000 -0.142 0.000 1.215 84 F HN 0.289 nan 8.300 nan 0.000 0.471 85 Y N 0.333 120.682 120.300 0.082 0.000 2.805 85 Y HA 0.743 5.294 4.550 0.001 0.000 0.321 85 Y C 1.260 177.155 175.900 -0.009 0.000 1.203 85 Y CA -0.439 57.649 58.100 -0.019 0.000 1.165 85 Y CB 0.941 39.340 38.460 -0.102 0.000 1.371 85 Y HN 1.000 nan 8.280 nan 0.000 0.564 86 G N 0.618 109.482 108.800 0.107 0.000 4.766 86 G HA2 -0.222 3.739 3.960 0.001 0.000 0.314 86 G HA3 -0.222 3.739 3.960 0.001 0.000 0.314 86 G C 0.038 174.643 174.900 -0.491 0.000 1.427 86 G CA 0.580 45.606 45.100 -0.124 0.000 1.024 86 G HN 1.477 nan 8.290 nan 0.000 0.754 87 S N -1.114 114.343 115.700 -0.406 0.000 2.615 87 S HA 0.695 5.166 4.470 0.001 0.000 0.269 87 S C 0.447 174.991 174.600 -0.094 0.000 1.161 87 S CA 0.350 58.256 58.200 -0.491 0.000 0.817 87 S CB 1.640 64.672 63.200 -0.281 0.000 1.131 87 S HN 0.644 nan 8.310 nan 0.000 0.467 88 K N 0.302 120.688 120.400 -0.023 0.000 2.155 88 K HA -0.011 4.310 4.320 0.001 0.000 0.203 88 K C 0.870 177.472 176.600 0.004 0.000 1.052 88 K CA 1.528 57.911 56.287 0.159 0.000 0.948 88 K CB -0.214 32.358 32.500 0.120 0.000 0.728 88 K HN 0.609 nan 8.250 nan 0.000 0.448 89 E N 0.650 120.827 120.200 -0.039 0.000 2.481 89 E HA -0.028 4.323 4.350 0.001 0.000 0.195 89 E C -0.041 176.518 176.600 -0.068 0.000 1.047 89 E CA 0.523 56.891 56.400 -0.053 0.000 0.867 89 E CB 0.232 29.904 29.700 -0.046 0.000 0.858 89 E HN 0.148 nan 8.360 nan 0.000 0.513 90 D N 0.436 120.789 120.400 -0.078 0.000 2.586 90 D HA 0.093 4.734 4.640 0.001 0.000 0.254 90 D C -2.738 173.513 176.300 -0.082 0.000 1.248 90 D CA -1.808 52.150 54.000 -0.071 0.000 0.843 90 D CB 0.976 41.746 40.800 -0.050 0.000 1.332 90 D HN -0.129 nan 8.370 nan 0.000 0.523 91 P HA 0.150 nan 4.420 nan 0.000 0.279 91 P C -0.462 176.790 177.300 -0.079 0.000 1.318 91 P CA -0.089 62.848 63.100 -0.272 0.000 0.819 91 P CB 0.606 31.857 31.700 -0.749 0.000 0.927 92 Q N 1.839 121.652 119.800 0.021 0.000 2.322 92 Q HA 0.222 4.563 4.340 0.001 0.000 0.256 92 Q C 0.434 176.467 176.000 0.055 0.000 0.960 92 Q CA -0.066 55.674 55.803 -0.105 0.000 0.934 92 Q CB 0.808 29.349 28.738 -0.329 0.000 1.200 92 Q HN 0.428 nan 8.270 nan 0.000 0.435 93 T N 0.387 115.027 114.554 0.143 0.000 3.264 93 T HA 0.378 4.729 4.350 0.001 0.000 0.257 93 T C -0.257 174.655 174.700 0.353 0.000 0.976 93 T CA -0.407 61.862 62.100 0.282 0.000 0.908 93 T CB -0.690 68.331 68.868 0.256 0.000 1.082 93 T HN 0.410 nan 8.240 nan 0.000 0.567 94 F N -0.700 119.351 119.950 0.167 0.000 2.668 94 F HA 0.793 5.320 4.527 0.001 0.000 0.309 94 F C -1.369 174.350 175.800 -0.134 0.000 1.117 94 F CA -2.157 55.809 58.000 -0.057 0.000 0.951 94 F CB 0.976 39.820 39.000 -0.261 0.000 1.323 94 F HN 0.096 nan 8.300 nan 0.000 0.451 95 Y N -0.881 119.226 120.300 -0.322 0.000 2.705 95 Y HA 0.791 5.342 4.550 0.001 0.000 0.332 95 Y C -2.095 173.370 175.900 -0.725 0.000 1.157 95 Y CA -2.739 54.943 58.100 -0.696 0.000 1.091 95 Y CB 0.785 38.806 38.460 -0.731 0.000 1.301 95 Y HN 0.598 nan 8.280 nan 0.000 0.488 96 Y N 0.801 120.714 120.300 -0.645 0.000 2.335 96 Y HA 0.704 5.254 4.550 0.001 0.000 0.338 96 Y C 0.087 175.905 175.900 -0.135 0.000 0.977 96 Y CA -1.114 56.736 58.100 -0.417 0.000 1.114 96 Y CB 1.805 39.994 38.460 -0.451 0.000 1.182 96 Y HN 0.874 nan 8.280 nan 0.000 0.463 97 A N 3.867 126.756 122.820 0.115 0.000 2.347 97 A HA 0.626 4.946 4.320 0.001 0.000 0.287 97 A C -0.237 177.517 177.584 0.283 0.000 1.199 97 A CA -0.417 51.746 52.037 0.210 0.000 0.851 97 A CB -0.437 18.657 19.000 0.157 0.000 1.118 97 A HN 0.684 nan 8.150 nan 0.000 0.525 98 V N -0.613 119.474 119.914 0.289 0.000 3.046 98 V HA 0.957 5.077 4.120 0.001 0.000 0.316 98 V C 0.069 176.326 176.094 0.271 0.000 1.104 98 V CA -0.610 61.855 62.300 0.275 0.000 1.006 98 V CB 1.657 33.628 31.823 0.246 0.000 1.058 98 V HN 1.475 nan 8.190 nan 0.000 0.440 99 A N 1.903 124.852 122.820 0.215 0.000 2.293 99 A HA 0.793 5.114 4.320 0.001 0.000 0.312 99 A C -0.567 177.034 177.584 0.029 0.000 1.309 99 A CA -0.553 51.537 52.037 0.087 0.000 0.839 99 A CB 0.809 19.900 19.000 0.152 0.000 1.155 99 A HN 1.123 nan 8.150 nan 0.000 0.501 100 V N 3.107 123.018 119.914 -0.004 0.000 2.539 100 V HA 0.649 4.770 4.120 0.001 0.000 0.292 100 V C 0.281 176.410 176.094 0.059 0.000 1.045 100 V CA -0.263 62.076 62.300 0.065 0.000 0.945 100 V CB 1.222 33.117 31.823 0.119 0.000 0.993 100 V HN 1.047 nan 8.190 nan 0.000 0.464 101 V N 1.096 121.069 119.914 0.099 0.000 3.114 101 V HA 0.622 4.743 4.120 0.001 0.000 0.308 101 V C -0.611 175.516 176.094 0.056 0.000 1.168 101 V CA -1.293 61.039 62.300 0.054 0.000 1.015 101 V CB 2.010 33.774 31.823 -0.097 0.000 1.050 101 V HN 0.712 nan 8.190 nan 0.000 0.433 102 K N 1.503 121.873 120.400 -0.049 0.000 2.270 102 K HA 0.295 4.616 4.320 0.001 0.000 0.276 102 K C -0.028 176.466 176.600 -0.177 0.000 1.023 102 K CA -0.409 55.748 56.287 -0.216 0.000 0.955 102 K CB 1.006 33.350 32.500 -0.260 0.000 0.975 102 K HN 0.733 nan 8.250 nan 0.000 0.471 103 K N 2.010 122.300 120.400 -0.183 0.000 2.485 103 K HA -0.123 4.197 4.320 0.001 0.000 0.277 103 K C -0.635 175.889 176.600 -0.126 0.000 0.990 103 K CA 0.575 56.784 56.287 -0.130 0.000 0.994 103 K CB 0.230 32.667 32.500 -0.105 0.000 0.906 103 K HN 0.549 nan 8.250 nan 0.000 0.488 104 D N 1.574 121.905 120.400 -0.116 0.000 2.699 104 D HA -0.144 4.497 4.640 0.001 0.000 0.239 104 D C 0.276 176.522 176.300 -0.089 0.000 1.136 104 D CA 1.515 55.458 54.000 -0.094 0.000 0.668 104 D CB -1.331 39.428 40.800 -0.067 0.000 1.060 104 D HN 0.568 nan 8.370 nan 0.000 0.429 105 S N -2.115 113.505 115.700 -0.134 0.000 2.556 105 S HA 0.462 4.933 4.470 0.001 0.000 0.216 105 S C 1.725 176.301 174.600 -0.040 0.000 0.970 105 S CA 0.791 58.948 58.200 -0.072 0.000 0.912 105 S CB 1.268 64.442 63.200 -0.043 0.000 0.790 105 S HN 0.946 nan 8.310 nan 0.000 0.504 106 G N 2.320 111.049 108.800 -0.118 0.000 4.677 106 G HA2 -0.282 3.679 3.960 0.001 0.000 0.215 106 G HA3 -0.282 3.679 3.960 0.001 0.000 0.215 106 G C 0.071 174.934 174.900 -0.062 0.000 1.506 106 G CA -0.143 44.936 45.100 -0.034 0.000 1.016 106 G HN 0.988 nan 8.290 nan 0.000 0.653 107 F N 2.663 122.617 119.950 0.007 0.000 2.586 107 F HA 0.670 5.198 4.527 0.001 0.000 0.344 107 F C 0.519 176.338 175.800 0.030 0.000 1.188 107 F CA -0.235 57.776 58.000 0.020 0.000 1.359 107 F CB 0.314 39.330 39.000 0.027 0.000 1.129 107 F HN 0.462 nan 8.300 nan 0.000 0.609 108 Q N 2.044 121.971 119.800 0.211 0.000 2.486 108 Q HA 0.292 4.632 4.340 0.001 0.000 0.274 108 Q C 1.023 177.180 176.000 0.263 0.000 1.076 108 Q CA -0.955 54.932 55.803 0.140 0.000 0.872 108 Q CB 1.365 30.156 28.738 0.087 0.000 1.383 108 Q HN 0.955 nan 8.270 nan 0.000 0.478 109 M N 2.071 121.788 119.600 0.195 0.000 2.089 109 M HA -0.229 4.251 4.480 0.001 0.000 0.257 109 M C 1.106 177.535 176.300 0.215 0.000 1.071 109 M CA 2.167 57.601 55.300 0.222 0.000 1.096 109 M CB -0.467 32.228 32.600 0.159 0.000 1.330 109 M HN 0.690 nan 8.290 nan 0.000 0.403 110 N N -0.308 118.486 118.700 0.158 0.000 2.434 110 N HA -0.079 4.662 4.740 0.001 0.000 0.196 110 N C 0.226 175.819 175.510 0.138 0.000 1.183 110 N CA 0.474 53.605 53.050 0.134 0.000 0.849 110 N CB -0.406 38.134 38.487 0.088 0.000 0.992 110 N HN 0.658 nan 8.380 nan 0.000 0.460 111 Q N -0.027 119.875 119.800 0.170 0.000 2.135 111 Q HA 0.332 4.673 4.340 0.001 0.000 0.231 111 Q C 1.117 177.160 176.000 0.072 0.000 0.817 111 Q CA -0.211 55.666 55.803 0.122 0.000 1.073 111 Q CB 0.654 29.487 28.738 0.159 0.000 1.176 111 Q HN 0.254 nan 8.270 nan 0.000 0.478 112 L N 0.237 121.544 121.223 0.140 0.000 2.376 112 L HA -0.004 4.336 4.340 0.001 0.000 0.219 112 L C 1.182 177.869 176.870 -0.305 0.000 1.133 112 L CA 0.506 55.405 54.840 0.100 0.000 0.816 112 L CB -0.107 42.212 42.059 0.434 0.000 0.933 112 L HN 0.228 nan 8.230 nan 0.000 0.449 113 R N 0.556 120.689 120.500 -0.613 0.000 2.486 113 R HA 0.030 4.371 4.340 0.001 0.000 0.303 113 R C 1.068 176.994 176.300 -0.623 0.000 0.958 113 R CA 1.011 56.388 56.100 -1.205 0.000 1.077 113 R CB -0.006 29.868 30.300 -0.710 0.000 0.921 113 R HN 0.341 nan 8.270 nan 0.000 0.406 114 G N 2.964 111.420 108.800 -0.572 0.000 2.159 114 G HA2 -0.240 3.720 3.960 0.001 0.000 0.256 114 G HA3 -0.240 3.720 3.960 0.001 0.000 0.256 114 G C -0.321 174.489 174.900 -0.149 0.000 0.977 114 G CA 0.157 45.102 45.100 -0.257 0.000 0.652 114 G HN 0.505 nan 8.290 nan 0.000 0.531 115 K N 0.385 120.708 120.400 -0.129 0.000 2.090 115 K HA 0.527 4.847 4.320 0.001 0.000 0.249 115 K C 0.410 177.052 176.600 0.071 0.000 0.995 115 K CA -0.535 55.675 56.287 -0.129 0.000 0.914 115 K CB 0.944 33.190 32.500 -0.423 0.000 1.057 115 K HN 0.314 nan 8.250 nan 0.000 0.462 116 K N 1.114 121.497 120.400 -0.029 0.000 2.227 116 K HA 0.193 4.514 4.320 0.001 0.000 0.280 116 K C 0.002 176.513 176.600 -0.148 0.000 1.041 116 K CA -0.370 55.899 56.287 -0.030 0.000 0.905 116 K CB 0.978 33.461 32.500 -0.030 0.000 1.068 116 K HN 0.673 nan 8.250 nan 0.000 0.470 117 S N 1.014 116.540 115.700 -0.291 0.000 2.549 117 S HA 0.465 4.936 4.470 0.001 0.000 0.297 117 S C -0.266 174.188 174.600 -0.243 0.000 1.115 117 S CA -0.906 57.031 58.200 -0.439 0.000 1.059 117 S CB 0.969 63.565 63.200 -1.006 0.000 1.046 117 S HN 0.593 nan 8.310 nan 0.000 0.506 118 c N 3.817 122.245 118.600 -0.287 0.000 2.301 118 c HA 0.600 5.170 4.570 0.001 0.000 0.323 118 c C 0.010 174.035 174.090 -0.108 0.000 1.265 118 c CA -0.644 55.600 56.329 -0.142 0.000 1.503 118 c CB -0.786 41.620 42.510 -0.172 0.000 2.195 118 c HN 0.881 nan 8.230 nan 0.000 0.477 119 H N 1.175 120.344 119.070 0.166 0.000 2.573 119 H HA 0.264 4.821 4.556 0.001 0.000 0.351 119 H C 1.060 176.463 175.328 0.124 0.000 1.163 119 H CA -0.008 56.180 56.048 0.234 0.000 1.205 119 H CB 1.931 31.869 29.762 0.293 0.000 1.605 119 H HN 0.704 nan 8.280 nan 0.000 0.525 120 T N -0.025 114.641 114.554 0.187 0.000 2.777 120 T HA 0.112 4.463 4.350 0.001 0.000 0.266 120 T C 0.989 175.598 174.700 -0.152 0.000 1.040 120 T CA 0.697 62.757 62.100 -0.067 0.000 1.141 120 T CB 0.114 68.846 68.868 -0.228 0.000 0.868 120 T HN 0.797 nan 8.240 nan 0.000 0.444 121 G N 0.492 109.285 108.800 -0.011 0.000 2.405 121 G HA2 0.414 4.375 3.960 0.001 0.000 0.303 121 G HA3 0.414 4.375 3.960 0.001 0.000 0.303 121 G C -1.483 173.358 174.900 -0.098 0.000 1.644 121 G CA -0.803 44.266 45.100 -0.051 0.000 0.899 121 G HN 0.543 nan 8.290 nan 0.000 0.667 122 L N 1.988 123.047 121.223 -0.273 0.000 2.499 122 L HA 0.476 4.816 4.340 0.001 0.000 0.273 122 L C 1.528 178.119 176.870 -0.466 0.000 1.195 122 L CA 2.637 57.040 54.840 -0.728 0.000 0.882 122 L CB 0.702 42.326 42.059 -0.724 0.000 1.133 122 L HN 2.321 nan 8.230 nan 0.000 0.483 123 G N 3.265 111.752 108.800 -0.522 0.000 2.241 123 G HA2 -0.257 3.703 3.960 0.001 0.000 0.244 123 G HA3 -0.257 3.703 3.960 0.001 0.000 0.244 123 G C 0.683 175.624 174.900 0.069 0.000 0.998 123 G CA 0.248 45.293 45.100 -0.091 0.000 0.621 123 G HN 0.693 nan 8.290 nan 0.000 0.519 124 R N 0.837 121.370 120.500 0.055 0.000 2.637 124 R HA 0.595 4.936 4.340 0.001 0.000 0.269 124 R C 1.548 177.982 176.300 0.223 0.000 1.089 124 R CA 0.186 56.335 56.100 0.081 0.000 1.177 124 R CB 0.560 30.844 30.300 -0.028 0.000 1.091 124 R HN 0.191 nan 8.270 nan 0.000 0.540 125 S N 0.997 116.842 115.700 0.242 0.000 2.343 125 S HA -0.168 4.303 4.470 0.001 0.000 0.212 125 S C 1.895 176.643 174.600 0.246 0.000 1.033 125 S CA 1.424 59.785 58.200 0.270 0.000 1.004 125 S CB -0.302 63.021 63.200 0.204 0.000 0.977 125 S HN 0.758 nan 8.310 nan 0.000 0.427 126 A N 1.016 124.022 122.820 0.310 0.000 1.968 126 A HA 0.162 4.483 4.320 0.001 0.000 0.217 126 A C 2.202 179.979 177.584 0.321 0.000 1.169 126 A CA 1.590 53.824 52.037 0.329 0.000 0.638 126 A CB -1.136 18.164 19.000 0.501 0.000 0.812 126 A HN 0.539 nan 8.150 nan 0.000 0.446 127 G N -2.892 106.094 108.800 0.310 0.000 2.511 127 G HA2 0.022 3.982 3.960 0.001 0.000 0.217 127 G HA3 0.022 3.982 3.960 0.001 0.000 0.217 127 G C 1.149 176.332 174.900 0.471 0.000 1.133 127 G CA 0.913 46.226 45.100 0.356 0.000 0.792 127 G HN 0.627 nan 8.290 nan 0.000 0.539 128 W N -0.471 120.896 121.300 0.112 0.000 5.056 128 W HA 0.059 4.720 4.660 0.001 0.000 0.174 128 W C 1.361 177.877 176.519 -0.004 0.000 2.712 128 W CA 0.165 57.536 57.345 0.043 0.000 2.038 128 W CB -0.458 29.003 29.460 0.002 0.000 1.247 128 W HN 0.043 nan 8.180 nan 0.000 0.926 129 N N 1.733 120.562 118.700 0.214 0.000 2.091 129 N HA -0.203 4.538 4.740 0.001 0.000 0.193 129 N C 1.524 177.008 175.510 -0.044 0.000 1.021 129 N CA 2.430 55.521 53.050 0.069 0.000 0.862 129 N CB -0.635 37.951 38.487 0.164 0.000 1.018 129 N HN 0.138 nan 8.380 nan 0.000 0.429 130 I N 0.801 121.384 120.570 0.021 0.000 2.206 130 I HA -0.078 4.092 4.170 0.001 0.000 0.239 130 I C -0.652 175.410 176.117 -0.090 0.000 1.078 130 I CA 0.956 62.260 61.300 0.007 0.000 1.367 130 I CB -2.289 35.754 38.000 0.071 0.000 1.078 130 I HN 0.012 nan 8.210 nan 0.000 0.413 131 P HA -0.140 nan 4.420 nan 0.000 0.213 131 P C 2.016 179.099 177.300 -0.362 0.000 1.170 131 P CA 1.433 64.325 63.100 -0.346 0.000 0.902 131 P CB -0.062 31.073 31.700 -0.942 0.000 0.789 132 I N -0.534 119.733 120.570 -0.506 0.000 2.208 132 I HA -0.154 4.017 4.170 0.001 0.000 0.245 132 I C 2.477 178.403 176.117 -0.318 0.000 1.097 132 I CA 2.052 63.028 61.300 -0.540 0.000 1.363 132 I CB -2.344 35.053 38.000 -1.004 0.000 1.051 132 I HN 0.035 nan 8.210 nan 0.000 0.413 133 G N 1.234 109.876 108.800 -0.262 0.000 2.469 133 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 133 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 133 G C 1.635 176.471 174.900 -0.105 0.000 1.150 133 G CA 0.295 45.295 45.100 -0.168 0.000 0.763 133 G HN 0.243 nan 8.290 nan 0.000 0.561 134 L N -0.477 120.682 121.223 -0.106 0.000 2.313 134 L HA 0.163 4.504 4.340 0.001 0.000 0.214 134 L C 2.422 179.242 176.870 -0.083 0.000 1.119 134 L CA 0.829 55.631 54.840 -0.064 0.000 0.809 134 L CB -0.343 41.698 42.059 -0.030 0.000 0.933 134 L HN 0.167 nan 8.230 nan 0.000 0.449 135 L N -2.559 118.570 121.223 -0.156 0.000 2.470 135 L HA -0.020 4.321 4.340 0.001 0.000 0.219 135 L C 2.101 178.810 176.870 -0.268 0.000 1.071 135 L CA 0.644 55.324 54.840 -0.266 0.000 0.850 135 L CB -1.137 40.643 42.059 -0.466 0.000 1.040 135 L HN 0.119 nan 8.230 nan 0.000 0.475 136 Y N 0.082 120.200 120.300 -0.303 0.000 2.144 136 Y HA -0.414 4.137 4.550 0.001 0.000 0.277 136 Y C 2.482 178.265 175.900 -0.195 0.000 1.229 136 Y CA 2.252 60.201 58.100 -0.252 0.000 1.144 136 Y CB -0.322 38.022 38.460 -0.193 0.000 0.953 136 Y HN 0.209 nan 8.280 nan 0.000 0.515 137 c N 0.313 118.866 118.600 -0.079 0.000 2.618 137 c HA 0.075 4.645 4.570 0.001 0.000 0.264 137 c C 0.820 174.831 174.090 -0.131 0.000 1.334 137 c CA 0.743 57.019 56.329 -0.088 0.000 1.731 137 c CB -1.430 41.099 42.510 0.031 0.000 1.852 137 c HN 0.743 nan 8.230 nan 0.000 0.566 138 D N -0.445 119.859 120.400 -0.160 0.000 2.788 138 D HA 0.284 4.925 4.640 0.001 0.000 0.289 138 D C -0.057 176.128 176.300 -0.192 0.000 1.340 138 D CA -0.140 53.785 54.000 -0.126 0.000 0.831 138 D CB -0.216 40.555 40.800 -0.048 0.000 1.103 138 D HN 0.239 nan 8.370 nan 0.000 0.476 139 L N 0.595 121.624 121.223 -0.322 0.000 2.456 139 L HA 0.464 4.805 4.340 0.001 0.000 0.257 139 L C -1.864 174.904 176.870 -0.171 0.000 1.162 139 L CA -1.941 52.710 54.840 -0.315 0.000 0.808 139 L CB 0.665 42.459 42.059 -0.441 0.000 1.136 139 L HN 0.042 nan 8.230 nan 0.000 0.466 140 P HA 0.164 nan 4.420 nan 0.000 0.284 140 P C -1.232 176.017 177.300 -0.086 0.000 1.253 140 P CA -0.553 62.515 63.100 -0.053 0.000 0.800 140 P CB 0.745 32.445 31.700 0.000 0.000 0.961 141 E N 3.117 123.272 120.200 -0.074 0.000 2.354 141 E HA 0.242 4.592 4.350 0.001 0.000 0.269 141 E C -1.616 174.966 176.600 -0.030 0.000 1.036 141 E CA -1.477 54.883 56.400 -0.066 0.000 0.876 141 E CB -0.191 29.477 29.700 -0.053 0.000 1.009 141 E HN 0.450 nan 8.360 nan 0.000 0.416 142 P HA 0.164 nan 4.420 nan 0.000 0.281 142 P C -0.180 177.094 177.300 -0.042 0.000 1.252 142 P CA -0.271 62.816 63.100 -0.021 0.000 0.778 142 P CB 0.954 32.660 31.700 0.010 0.000 0.895 143 R N 1.144 121.594 120.500 -0.084 0.000 2.313 143 R HA 0.101 4.441 4.340 0.001 0.000 0.199 143 R C 0.714 177.016 176.300 0.004 0.000 0.958 143 R CA 0.366 56.380 56.100 -0.144 0.000 1.047 143 R CB 0.194 30.240 30.300 -0.423 0.000 0.955 143 R HN 0.436 nan 8.270 nan 0.000 0.481 144 K N 1.883 122.307 120.400 0.041 0.000 2.323 144 K HA 0.290 4.611 4.320 0.001 0.000 0.259 144 K C -2.353 174.295 176.600 0.081 0.000 0.947 144 K CA -2.067 54.267 56.287 0.078 0.000 0.819 144 K CB 1.622 34.172 32.500 0.084 0.000 1.109 144 K HN -0.185 nan 8.250 nan 0.000 0.429 145 P HA 0.031 nan 4.420 nan 0.000 0.276 145 P C 0.443 177.770 177.300 0.044 0.000 1.252 145 P CA -0.595 62.562 63.100 0.094 0.000 0.802 145 P CB 0.817 32.606 31.700 0.148 0.000 1.035 146 L N 1.546 122.798 121.223 0.048 0.000 2.017 146 L HA -0.189 4.152 4.340 0.001 0.000 0.208 146 L C 2.149 179.012 176.870 -0.013 0.000 1.073 146 L CA 2.069 56.955 54.840 0.077 0.000 0.745 146 L CB -1.212 40.953 42.059 0.176 0.000 0.894 146 L HN 0.325 nan 8.230 nan 0.000 0.432 147 E N -0.263 119.801 120.200 -0.227 0.000 2.097 147 E HA -0.292 4.059 4.350 0.001 0.000 0.196 147 E C 2.209 178.578 176.600 -0.386 0.000 1.000 147 E CA 1.756 57.853 56.400 -0.504 0.000 0.804 147 E CB -0.258 28.552 29.700 -1.483 0.000 0.740 147 E HN 0.446 nan 8.360 nan 0.000 0.454 148 K N 0.028 120.259 120.400 -0.283 0.000 2.057 148 K HA -0.099 4.221 4.320 0.001 0.000 0.207 148 K C 2.060 178.709 176.600 0.082 0.000 1.049 148 K CA 1.220 57.568 56.287 0.101 0.000 0.931 148 K CB -0.121 32.520 32.500 0.235 0.000 0.714 148 K HN 0.158 nan 8.250 nan 0.000 0.440 149 A N 0.445 123.282 122.820 0.028 0.000 1.898 149 A HA -0.082 4.239 4.320 0.001 0.000 0.216 149 A C 2.196 179.793 177.584 0.023 0.000 1.181 149 A CA 1.427 53.465 52.037 0.002 0.000 0.620 149 A CB -0.494 18.462 19.000 -0.074 0.000 0.819 149 A HN 0.163 nan 8.150 nan 0.000 0.442 150 V N -0.109 119.830 119.914 0.041 0.000 2.270 150 V HA -0.220 3.901 4.120 0.001 0.000 0.245 150 V C 3.071 179.341 176.094 0.293 0.000 1.043 150 V CA 1.875 64.248 62.300 0.122 0.000 1.014 150 V CB -1.283 30.631 31.823 0.151 0.000 0.645 150 V HN 0.594 nan 8.190 nan 0.000 0.447 151 A N 0.562 123.531 122.820 0.249 0.000 1.940 151 A HA -0.249 4.071 4.320 0.001 0.000 0.219 151 A C 1.971 179.698 177.584 0.238 0.000 1.176 151 A CA 2.264 54.465 52.037 0.273 0.000 0.631 151 A CB -0.678 18.467 19.000 0.242 0.000 0.814 151 A HN 0.612 nan 8.150 nan 0.000 0.446 152 N N -1.556 117.255 118.700 0.184 0.000 2.409 152 N HA -0.016 4.724 4.740 0.001 0.000 0.179 152 N C 1.227 176.804 175.510 0.113 0.000 1.032 152 N CA 0.961 54.091 53.050 0.132 0.000 0.898 152 N CB -0.478 38.069 38.487 0.100 0.000 0.971 152 N HN 0.589 nan 8.380 nan 0.000 0.441 153 F N 0.511 120.433 119.950 -0.046 0.000 2.098 153 F HA 0.145 4.672 4.527 0.001 0.000 0.294 153 F C 0.403 176.068 175.800 -0.224 0.000 1.107 153 F CA 0.534 58.416 58.000 -0.198 0.000 1.234 153 F CB -0.135 38.645 39.000 -0.365 0.000 1.002 153 F HN -0.250 nan 8.300 nan 0.000 0.472 154 F N 0.485 120.507 119.950 0.120 0.000 2.375 154 F HA 0.192 4.720 4.527 0.001 0.000 0.313 154 F C 1.351 177.144 175.800 -0.013 0.000 1.176 154 F CA -0.322 57.684 58.000 0.009 0.000 1.142 154 F CB 0.378 39.490 39.000 0.187 0.000 1.275 154 F HN -0.105 nan 8.300 nan 0.000 0.544 155 S N 0.547 116.354 115.700 0.179 0.000 3.266 155 S HA 0.560 5.031 4.470 0.001 0.000 0.209 155 S C 0.063 174.737 174.600 0.123 0.000 1.409 155 S CA -0.034 58.226 58.200 0.099 0.000 1.179 155 S CB -0.888 62.328 63.200 0.027 0.000 1.218 155 S HN 1.392 nan 8.310 nan 0.000 0.514 156 G N 0.832 109.740 108.800 0.181 0.000 2.712 156 G HA2 0.250 4.210 3.960 0.001 0.000 0.686 156 G HA3 0.250 4.210 3.960 0.001 0.000 0.686 156 G C -0.490 174.494 174.900 0.141 0.000 1.181 156 G CA -0.498 44.695 45.100 0.155 0.000 0.762 156 G HN 1.731 nan 8.290 nan 0.000 0.641 157 S N -1.192 114.595 115.700 0.146 0.000 2.727 157 S HA 0.753 5.224 4.470 0.001 0.000 0.278 157 S C -0.744 173.956 174.600 0.167 0.000 1.186 157 S CA -0.282 57.994 58.200 0.126 0.000 0.836 157 S CB 1.879 65.168 63.200 0.148 0.000 1.186 157 S HN 2.288 nan 8.310 nan 0.000 0.499 158 c N 1.709 120.434 118.600 0.208 0.000 2.321 158 c HA 0.836 5.406 4.570 0.001 0.000 0.323 158 c C 0.174 174.434 174.090 0.284 0.000 1.191 158 c CA 0.145 56.612 56.329 0.229 0.000 1.455 158 c CB -0.723 41.921 42.510 0.223 0.000 2.083 158 c HN 1.082 nan 8.230 nan 0.000 0.442 159 A N 8.012 130.943 122.820 0.185 0.000 2.923 159 A HA 0.616 4.937 4.320 0.001 0.000 0.343 159 A C -2.667 174.957 177.584 0.067 0.000 1.199 159 A CA -1.184 50.896 52.037 0.072 0.000 0.878 159 A CB -0.062 18.882 19.000 -0.093 0.000 1.104 159 A HN 0.714 nan 8.150 nan 0.000 0.483 160 P HA 0.192 nan 4.420 nan 0.000 0.264 160 P C 0.500 177.890 177.300 0.151 0.000 1.183 160 P CA 0.436 63.663 63.100 0.212 0.000 0.763 160 P CB 0.222 32.138 31.700 0.361 0.000 0.807 161 c N 0.950 119.641 118.600 0.152 0.000 5.731 161 c HA -0.109 4.461 4.570 0.001 0.000 0.226 161 c C 1.269 175.386 174.090 0.045 0.000 1.398 161 c CA 0.259 56.663 56.329 0.125 0.000 1.253 161 c CB -2.391 40.250 42.510 0.219 0.000 2.267 161 c HN 0.788 nan 8.230 nan 0.000 0.620 162 A N 0.694 123.517 122.820 0.005 0.000 2.346 162 A HA 0.467 4.787 4.320 0.001 0.000 0.252 162 A C 0.164 177.807 177.584 0.099 0.000 1.089 162 A CA 0.819 52.861 52.037 0.008 0.000 0.797 162 A CB 0.138 19.118 19.000 -0.034 0.000 1.047 162 A HN 0.488 nan 8.150 nan 0.000 0.494 163 D N 0.751 121.264 120.400 0.188 0.000 2.352 163 D HA 0.339 4.980 4.640 0.001 0.000 0.245 163 D C 1.378 177.757 176.300 0.130 0.000 1.224 163 D CA 0.725 54.810 54.000 0.142 0.000 0.879 163 D CB 0.730 41.600 40.800 0.117 0.000 1.057 163 D HN 0.469 nan 8.370 nan 0.000 0.491 164 G N 2.559 111.407 108.800 0.080 0.000 2.422 164 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 164 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 164 G C 1.397 176.305 174.900 0.014 0.000 1.146 164 G CA 1.347 46.488 45.100 0.068 0.000 0.769 164 G HN 0.587 nan 8.290 nan 0.000 0.547 165 T N -2.699 111.838 114.554 -0.028 0.000 3.113 165 T HA 0.053 4.403 4.350 0.001 0.000 0.263 165 T C 1.509 176.116 174.700 -0.154 0.000 1.143 165 T CA 1.509 63.570 62.100 -0.066 0.000 1.090 165 T CB 0.146 68.980 68.868 -0.057 0.000 0.922 165 T HN 0.108 nan 8.240 nan 0.000 0.521 166 D N 0.097 120.329 120.400 -0.281 0.000 2.514 166 D HA 0.237 4.877 4.640 0.001 0.000 0.249 166 D C -0.437 175.363 176.300 -0.833 0.000 1.036 166 D CA 0.196 53.800 54.000 -0.660 0.000 0.911 166 D CB 0.396 40.586 40.800 -1.017 0.000 1.145 166 D HN 0.507 nan 8.370 nan 0.000 0.495 167 F N -0.051 119.925 119.950 0.044 0.000 2.622 167 F HA 0.367 4.894 4.527 0.001 0.000 0.338 167 F C -1.939 173.900 175.800 0.066 0.000 1.334 167 F CA -1.836 56.201 58.000 0.062 0.000 1.179 167 F CB 1.646 40.691 39.000 0.075 0.000 1.471 167 F HN -0.210 nan 8.300 nan 0.000 0.576 168 P HA -0.206 nan 4.420 nan 0.000 0.219 168 P C 1.665 179.049 177.300 0.141 0.000 1.146 168 P CA 1.297 64.465 63.100 0.113 0.000 0.808 168 P CB 0.277 32.019 31.700 0.069 0.000 0.779 169 Q N -0.698 119.202 119.800 0.167 0.000 2.364 169 Q HA -0.033 4.308 4.340 0.001 0.000 0.207 169 Q C 1.665 177.778 176.000 0.188 0.000 0.970 169 Q CA 0.634 56.536 55.803 0.166 0.000 0.888 169 Q CB -0.532 28.307 28.738 0.169 0.000 0.951 169 Q HN 0.248 nan 8.270 nan 0.000 0.469 170 L N -0.832 120.518 121.223 0.211 0.000 2.610 170 L HA -0.027 4.313 4.340 0.001 0.000 0.232 170 L C 0.686 177.657 176.870 0.169 0.000 1.149 170 L CA -0.036 54.922 54.840 0.198 0.000 0.872 170 L CB 0.330 42.500 42.059 0.184 0.000 0.992 170 L HN 0.331 nan 8.230 nan 0.000 0.447 171 c N -1.559 117.135 118.600 0.157 0.000 3.098 171 c HA 0.111 4.682 4.570 0.001 0.000 0.265 171 c C 2.035 176.205 174.090 0.132 0.000 1.572 171 c CA -0.666 55.748 56.329 0.142 0.000 1.788 171 c CB -0.239 42.345 42.510 0.123 0.000 2.982 171 c HN 0.482 nan 8.230 nan 0.000 0.532 172 Q N 0.815 120.694 119.800 0.132 0.000 2.050 172 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 172 Q C 1.587 177.660 176.000 0.122 0.000 0.980 172 Q CA 1.518 57.390 55.803 0.114 0.000 0.840 172 Q CB 0.084 28.886 28.738 0.107 0.000 0.898 172 Q HN 0.487 nan 8.270 nan 0.000 0.424 173 L N -0.376 120.931 121.223 0.140 0.000 2.492 173 L HA 0.024 4.364 4.340 0.001 0.000 0.223 173 L C 0.769 177.809 176.870 0.283 0.000 1.132 173 L CA 0.466 55.410 54.840 0.173 0.000 0.850 173 L CB 0.029 42.150 42.059 0.103 0.000 0.966 173 L HN 0.474 nan 8.230 nan 0.000 0.454 174 c N -3.732 115.005 118.600 0.229 0.000 3.430 174 c HA 0.485 5.056 4.570 0.001 0.000 0.268 174 c C -2.666 171.505 174.090 0.135 0.000 1.101 174 c CA -2.242 54.211 56.329 0.207 0.000 1.286 174 c CB -0.243 42.433 42.510 0.278 0.000 1.795 174 c HN 0.018 nan 8.230 nan 0.000 0.569 175 P HA 0.268 nan 4.420 nan 0.000 0.261 175 P C 1.324 178.664 177.300 0.066 0.000 1.165 175 P CA 2.863 66.009 63.100 0.077 0.000 0.759 175 P CB 0.253 31.988 31.700 0.057 0.000 0.772 176 G N 2.453 111.291 108.800 0.065 0.000 2.217 176 G HA2 -0.333 3.628 3.960 0.001 0.000 0.246 176 G HA3 -0.333 3.628 3.960 0.001 0.000 0.246 176 G C 0.429 175.370 174.900 0.068 0.000 0.990 176 G CA -0.225 44.907 45.100 0.053 0.000 0.627 176 G HN 0.706 nan 8.290 nan 0.000 0.522 177 c N 1.045 119.702 118.600 0.095 0.000 3.200 177 c HA 0.059 4.630 4.570 0.001 0.000 0.263 177 c C 1.796 175.953 174.090 0.111 0.000 1.345 177 c CA 0.523 56.923 56.329 0.119 0.000 2.274 177 c CB -2.046 40.529 42.510 0.109 0.000 1.459 177 c HN 1.859 nan 8.230 nan 0.000 0.501 178 G N 0.434 109.294 108.800 0.099 0.000 2.380 178 G HA2 0.286 4.246 3.960 0.001 0.000 0.242 178 G HA3 0.286 4.246 3.960 0.001 0.000 0.242 178 G C 0.470 175.416 174.900 0.076 0.000 1.298 178 G CA 0.296 45.428 45.100 0.054 0.000 0.878 178 G HN 1.021 nan 8.290 nan 0.000 0.542 179 c N 3.462 122.068 118.600 0.009 0.000 2.339 179 c HA 0.703 5.273 4.570 0.001 0.000 0.361 179 c C 0.875 174.769 174.090 -0.326 0.000 1.378 179 c CA 0.004 56.360 56.329 0.045 0.000 1.763 179 c CB -2.761 39.819 42.510 0.118 0.000 2.632 179 c HN 0.995 nan 8.230 nan 0.000 0.576 180 S N -1.226 113.962 115.700 -0.853 0.000 2.636 180 S HA 0.263 4.734 4.470 0.001 0.000 0.266 180 S C 0.583 174.577 174.600 -1.011 0.000 1.147 180 S CA 0.401 57.955 58.200 -1.077 0.000 0.815 180 S CB 0.521 63.478 63.200 -0.405 0.000 1.119 180 S HN 0.496 nan 8.310 nan 0.000 0.470 181 T N -0.262 113.996 114.554 -0.493 0.000 3.051 181 T HA 0.033 4.384 4.350 0.001 0.000 0.269 181 T C 1.628 176.375 174.700 0.078 0.000 1.127 181 T CA 0.951 63.048 62.100 -0.004 0.000 1.107 181 T CB -0.656 68.365 68.868 0.255 0.000 0.898 181 T HN 0.413 nan 8.240 nan 0.000 0.517 182 L N 1.776 122.974 121.223 -0.041 0.000 2.079 182 L HA 0.114 4.454 4.340 0.001 0.000 0.210 182 L C 1.255 178.123 176.870 -0.003 0.000 1.081 182 L CA 0.970 55.799 54.840 -0.020 0.000 0.752 182 L CB -1.375 40.635 42.059 -0.083 0.000 0.896 182 L HN 0.406 nan 8.230 nan 0.000 0.433 183 N N 0.444 119.134 118.700 -0.017 0.000 2.420 183 N HA -0.038 4.703 4.740 0.001 0.000 0.262 183 N C 1.050 176.615 175.510 0.093 0.000 1.144 183 N CA 0.157 53.230 53.050 0.038 0.000 0.952 183 N CB 0.752 39.295 38.487 0.094 0.000 1.081 183 N HN 0.393 nan 8.380 nan 0.000 0.480 184 Q N 3.108 122.887 119.800 -0.034 0.000 2.369 184 Q HA -0.099 4.241 4.340 0.001 0.000 0.206 184 Q C -0.165 175.865 176.000 0.049 0.000 0.963 184 Q CA 1.250 57.018 55.803 -0.058 0.000 0.894 184 Q CB -0.098 28.505 28.738 -0.225 0.000 0.965 184 Q HN 0.608 nan 8.270 nan 0.000 0.475 185 Y N -0.164 120.240 120.300 0.174 0.000 2.571 185 Y HA 0.287 4.838 4.550 0.001 0.000 0.275 185 Y C -0.265 175.759 175.900 0.206 0.000 1.179 185 Y CA -2.016 56.181 58.100 0.162 0.000 1.242 185 Y CB -0.245 38.290 38.460 0.125 0.000 1.126 185 Y HN 0.153 nan 8.280 nan 0.000 0.524 186 F N 0.907 120.987 119.950 0.217 0.000 2.389 186 F HA 0.558 5.086 4.527 0.001 0.000 0.337 186 F C 0.984 176.875 175.800 0.151 0.000 1.112 186 F CA 0.659 58.757 58.000 0.164 0.000 1.192 186 F CB 0.459 39.537 39.000 0.130 0.000 1.185 186 F HN 0.291 nan 8.300 nan 0.000 0.552 187 G N 4.314 112.623 108.800 -0.818 0.000 2.782 187 G HA2 -0.342 3.619 3.960 0.001 0.000 0.228 187 G HA3 -0.342 3.619 3.960 0.001 0.000 0.228 187 G C -0.217 174.574 174.900 -0.182 0.000 1.372 187 G CA 0.061 44.799 45.100 -0.604 0.000 0.862 187 G HN 0.786 nan 8.290 nan 0.000 0.547 188 Y N 0.938 121.224 120.300 -0.025 0.000 2.114 188 Y HA -0.048 4.503 4.550 0.001 0.000 0.284 188 Y C 3.442 179.391 175.900 0.081 0.000 1.143 188 Y CA 2.810 60.928 58.100 0.030 0.000 1.135 188 Y CB -0.777 37.676 38.460 -0.010 0.000 0.980 188 Y HN 0.868 nan 8.280 nan 0.000 0.499 189 S N -0.346 115.509 115.700 0.258 0.000 2.402 189 S HA -0.092 4.379 4.470 0.001 0.000 0.229 189 S C 2.290 177.057 174.600 0.280 0.000 1.021 189 S CA 1.135 59.477 58.200 0.237 0.000 0.974 189 S CB -0.998 62.308 63.200 0.177 0.000 0.800 189 S HN 0.447 nan 8.310 nan 0.000 0.484 190 G N 1.143 110.094 108.800 0.251 0.000 2.394 190 G HA2 0.134 4.094 3.960 0.001 0.000 0.214 190 G HA3 0.134 4.094 3.960 0.001 0.000 0.214 190 G C 1.737 176.809 174.900 0.287 0.000 1.176 190 G CA 0.670 45.954 45.100 0.307 0.000 0.786 190 G HN 0.783 nan 8.290 nan 0.000 0.533 191 A N 0.274 123.213 122.820 0.198 0.000 1.933 191 A HA 0.055 4.376 4.320 0.001 0.000 0.218 191 A C 2.148 179.789 177.584 0.095 0.000 1.175 191 A CA 1.556 53.666 52.037 0.122 0.000 0.628 191 A CB -0.515 18.562 19.000 0.129 0.000 0.814 191 A HN 0.384 nan 8.150 nan 0.000 0.444 192 F N 0.552 120.520 119.950 0.029 0.000 2.146 192 F HA -0.079 4.449 4.527 0.001 0.000 0.298 192 F C 2.111 177.906 175.800 -0.007 0.000 1.096 192 F CA 2.027 60.019 58.000 -0.014 0.000 1.275 192 F CB -0.273 38.709 39.000 -0.030 0.000 1.008 192 F HN 0.187 nan 8.300 nan 0.000 0.480 193 K N -0.388 120.019 120.400 0.012 0.000 2.103 193 K HA -0.249 4.072 4.320 0.001 0.000 0.207 193 K C 2.474 178.971 176.600 -0.171 0.000 1.048 193 K CA 1.517 57.790 56.287 -0.022 0.000 0.930 193 K CB -0.798 31.860 32.500 0.264 0.000 0.716 193 K HN 0.485 nan 8.250 nan 0.000 0.444 194 c N 0.692 119.044 118.600 -0.413 0.000 2.403 194 c HA -0.136 4.434 4.570 0.001 0.000 0.277 194 c C 2.463 176.273 174.090 -0.467 0.000 1.248 194 c CA 1.029 56.801 56.329 -0.929 0.000 1.762 194 c CB -0.906 41.066 42.510 -0.897 0.000 2.014 194 c HN 0.628 nan 8.230 nan 0.000 0.486 195 L N 1.522 122.536 121.223 -0.348 0.000 2.049 195 L HA 0.014 4.354 4.340 0.001 0.000 0.203 195 L C 2.593 179.321 176.870 -0.236 0.000 1.074 195 L CA 2.415 57.104 54.840 -0.251 0.000 0.749 195 L CB -1.156 40.795 42.059 -0.181 0.000 0.907 195 L HN 0.381 nan 8.230 nan 0.000 0.439 196 K N -0.507 119.646 120.400 -0.411 0.000 2.044 196 K HA -0.252 4.069 4.320 0.001 0.000 0.210 196 K C 1.565 178.094 176.600 -0.118 0.000 1.049 196 K CA 2.134 58.262 56.287 -0.264 0.000 0.927 196 K CB -0.355 31.879 32.500 -0.444 0.000 0.713 196 K HN 0.391 nan 8.250 nan 0.000 0.443 197 D N -0.709 119.628 120.400 -0.106 0.000 2.351 197 D HA -0.048 4.593 4.640 0.001 0.000 0.216 197 D C 1.062 177.341 176.300 -0.035 0.000 0.968 197 D CA 1.302 55.288 54.000 -0.024 0.000 0.899 197 D CB 0.003 40.843 40.800 0.066 0.000 0.907 197 D HN 0.626 nan 8.370 nan 0.000 0.514 198 G N -0.027 108.727 108.800 -0.076 0.000 2.143 198 G HA2 -0.319 3.641 3.960 0.001 0.000 0.249 198 G HA3 -0.319 3.641 3.960 0.001 0.000 0.249 198 G C 1.211 176.077 174.900 -0.057 0.000 0.981 198 G CA 0.723 45.786 45.100 -0.061 0.000 0.665 198 G HN 0.516 nan 8.290 nan 0.000 0.528 199 A N -0.441 122.325 122.820 -0.091 0.000 1.897 199 A HA 0.554 4.874 4.320 0.001 0.000 0.215 199 A C 1.741 179.265 177.584 -0.100 0.000 1.181 199 A CA 2.241 54.227 52.037 -0.084 0.000 0.620 199 A CB -0.178 18.736 19.000 -0.143 0.000 0.821 199 A HN 1.904 nan 8.150 nan 0.000 0.443 200 G N -1.958 106.752 108.800 -0.150 0.000 2.537 200 G HA2 0.462 4.423 3.960 0.001 0.000 0.308 200 G HA3 0.462 4.423 3.960 0.001 0.000 0.308 200 G C -0.508 174.338 174.900 -0.091 0.000 1.237 200 G CA -0.102 44.921 45.100 -0.128 0.000 0.968 200 G HN 0.058 nan 8.290 nan 0.000 0.481 201 D N -1.078 119.282 120.400 -0.066 0.000 2.305 201 D HA 0.036 4.677 4.640 0.001 0.000 0.206 201 D C 0.429 176.793 176.300 0.108 0.000 0.974 201 D CA 0.821 54.843 54.000 0.036 0.000 0.871 201 D CB 1.375 42.162 40.800 -0.022 0.000 0.947 201 D HN 0.131 nan 8.370 nan 0.000 0.516 202 V N -0.012 119.866 119.914 -0.060 0.000 2.932 202 V HA 0.637 4.758 4.120 0.001 0.000 0.307 202 V C -1.853 174.014 176.094 -0.379 0.000 1.147 202 V CA -0.773 61.423 62.300 -0.173 0.000 0.951 202 V CB 2.093 33.790 31.823 -0.210 0.000 1.031 202 V HN 0.025 nan 8.190 nan 0.000 0.426 203 A N 5.800 128.408 122.820 -0.352 0.000 2.319 203 A HA 0.840 5.161 4.320 0.001 0.000 0.310 203 A C -1.190 176.222 177.584 -0.286 0.000 1.152 203 A CA -0.373 51.505 52.037 -0.265 0.000 0.783 203 A CB 0.739 19.725 19.000 -0.023 0.000 1.184 203 A HN 0.751 nan 8.150 nan 0.000 0.474 204 F N 3.075 123.020 119.950 -0.009 0.000 2.404 204 F HA 0.460 4.988 4.527 0.001 0.000 0.359 204 F C 0.743 176.641 175.800 0.162 0.000 1.134 204 F CA -0.014 58.028 58.000 0.070 0.000 1.160 204 F CB 0.959 39.976 39.000 0.029 0.000 1.186 204 F HN 0.512 nan 8.300 nan 0.000 0.526 205 V N -0.466 119.654 119.914 0.344 0.000 3.076 205 V HA 0.557 4.678 4.120 0.001 0.000 0.311 205 V C -0.439 175.872 176.094 0.361 0.000 1.346 205 V CA -1.304 61.239 62.300 0.405 0.000 1.056 205 V CB 1.470 33.486 31.823 0.322 0.000 1.093 205 V HN 0.525 nan 8.190 nan 0.000 0.468 206 E N -0.187 120.158 120.200 0.241 0.000 2.374 206 E HA 0.185 4.535 4.350 0.001 0.000 0.260 206 E C 1.080 177.709 176.600 0.049 0.000 1.101 206 E CA 0.352 56.765 56.400 0.021 0.000 0.907 206 E CB 0.809 30.088 29.700 -0.702 0.000 1.014 206 E HN 0.984 nan 8.360 nan 0.000 0.427 207 H N 0.749 119.740 119.070 -0.131 0.000 2.457 207 H HA -0.047 4.510 4.556 0.001 0.000 0.294 207 H C 1.353 176.536 175.328 -0.242 0.000 1.064 207 H CA 1.031 56.932 56.048 -0.246 0.000 1.330 207 H CB 0.145 29.557 29.762 -0.584 0.000 1.395 207 H HN 0.380 nan 8.280 nan 0.000 0.541 208 S N 0.068 115.603 115.700 -0.274 0.000 2.528 208 S HA -0.035 4.436 4.470 0.001 0.000 0.219 208 S C 1.772 176.260 174.600 -0.186 0.000 0.985 208 S CA 0.459 58.467 58.200 -0.321 0.000 0.914 208 S CB -0.065 62.845 63.200 -0.483 0.000 0.776 208 S HN 0.395 nan 8.310 nan 0.000 0.526 209 T N 3.356 117.753 114.554 -0.261 0.000 2.635 209 T HA -0.076 4.275 4.350 0.001 0.000 0.267 209 T C 1.588 176.002 174.700 -0.477 0.000 1.040 209 T CA 1.656 63.570 62.100 -0.310 0.000 1.156 209 T CB -0.539 68.202 68.868 -0.211 0.000 0.863 209 T HN 0.455 nan 8.240 nan 0.000 0.430 210 I N 0.046 120.250 120.570 -0.610 0.000 2.208 210 I HA -0.185 3.986 4.170 0.001 0.000 0.245 210 I C 1.755 177.444 176.117 -0.713 0.000 1.097 210 I CA 1.573 62.278 61.300 -0.993 0.000 1.363 210 I CB -0.145 37.308 38.000 -0.911 0.000 1.051 210 I HN 0.167 nan 8.210 nan 0.000 0.413 211 F N 0.831 120.551 119.950 -0.383 0.000 2.293 211 F HA -0.140 4.388 4.527 0.001 0.000 0.300 211 F C 2.471 178.125 175.800 -0.243 0.000 1.086 211 F CA 0.864 58.702 58.000 -0.270 0.000 1.375 211 F CB -0.376 38.478 39.000 -0.242 0.000 1.045 211 F HN 0.078 nan 8.300 nan 0.000 0.516 212 E N -0.270 119.864 120.200 -0.110 0.000 2.285 212 E HA -0.042 4.309 4.350 0.001 0.000 0.194 212 E C 0.981 177.511 176.600 -0.117 0.000 0.997 212 E CA 0.628 56.959 56.400 -0.116 0.000 0.845 212 E CB -0.223 29.394 29.700 -0.138 0.000 0.782 212 E HN 0.472 nan 8.360 nan 0.000 0.491 213 N N -0.059 118.521 118.700 -0.199 0.000 2.200 213 N HA 0.066 4.806 4.740 0.001 0.000 0.224 213 N C -0.455 175.014 175.510 -0.069 0.000 1.179 213 N CA -0.003 52.976 53.050 -0.118 0.000 0.877 213 N CB 1.494 39.903 38.487 -0.130 0.000 1.072 213 N HN -0.023 nan 8.380 nan 0.000 0.519 214 L N 0.908 122.059 121.223 -0.120 0.000 2.673 214 L HA 0.310 4.651 4.340 0.001 0.000 0.255 214 L C 0.742 177.575 176.870 -0.062 0.000 1.015 214 L CA -0.039 54.754 54.840 -0.078 0.000 0.930 214 L CB 0.688 42.653 42.059 -0.156 0.000 1.185 214 L HN -0.100 nan 8.230 nan 0.000 0.457 215 A N 3.596 126.406 122.820 -0.018 0.000 1.940 215 A HA -0.041 4.280 4.320 0.001 0.000 0.219 215 A C 0.926 178.514 177.584 0.006 0.000 1.176 215 A CA 1.167 53.203 52.037 -0.002 0.000 0.631 215 A CB -0.182 18.820 19.000 0.004 0.000 0.814 215 A HN 0.718 nan 8.150 nan 0.000 0.446 216 N N -0.222 118.482 118.700 0.006 0.000 2.422 216 N HA 0.131 4.871 4.740 0.001 0.000 0.266 216 N C 0.494 176.010 175.510 0.010 0.000 1.007 216 N CA -0.207 52.852 53.050 0.015 0.000 0.941 216 N CB 1.341 39.841 38.487 0.022 0.000 1.115 216 N HN 0.379 nan 8.380 nan 0.000 0.492 217 K N 2.752 123.162 120.400 0.018 0.000 2.218 217 K HA -0.221 4.099 4.320 0.001 0.000 0.205 217 K C 1.646 178.260 176.600 0.022 0.000 1.046 217 K CA 1.286 57.584 56.287 0.018 0.000 0.933 217 K CB 0.058 32.579 32.500 0.035 0.000 0.728 217 K HN 0.624 nan 8.250 nan 0.000 0.454 218 A N 2.006 124.842 122.820 0.026 0.000 1.841 218 A HA -0.207 4.114 4.320 0.001 0.000 0.216 218 A C 1.609 179.221 177.584 0.047 0.000 1.199 218 A CA 2.068 54.123 52.037 0.030 0.000 0.621 218 A CB -0.687 18.329 19.000 0.026 0.000 0.835 218 A HN 0.454 nan 8.150 nan 0.000 0.445 219 D N -0.976 119.463 120.400 0.064 0.000 2.350 219 D HA -0.060 4.581 4.640 0.001 0.000 0.216 219 D C 1.922 178.343 176.300 0.202 0.000 0.968 219 D CA 0.594 54.665 54.000 0.120 0.000 0.894 219 D CB -0.254 40.625 40.800 0.132 0.000 0.909 219 D HN 0.442 nan 8.370 nan 0.000 0.520 220 R N 0.401 120.965 120.500 0.107 0.000 2.161 220 R HA -0.032 4.308 4.340 0.001 0.000 0.213 220 R C 0.851 177.222 176.300 0.118 0.000 1.055 220 R CA 0.420 56.568 56.100 0.080 0.000 0.996 220 R CB 0.295 30.533 30.300 -0.103 0.000 0.901 220 R HN -0.000 nan 8.270 nan 0.000 0.456 221 D N 0.603 121.049 120.400 0.076 0.000 2.392 221 D HA -0.095 4.546 4.640 0.001 0.000 0.228 221 D C 1.368 177.693 176.300 0.042 0.000 1.003 221 D CA 0.722 54.752 54.000 0.050 0.000 0.917 221 D CB 0.200 41.015 40.800 0.025 0.000 0.890 221 D HN 0.095 nan 8.370 nan 0.000 0.532 222 Q N -0.566 119.277 119.800 0.071 0.000 2.424 222 Q HA 0.018 4.359 4.340 0.001 0.000 0.204 222 Q C -0.097 175.755 176.000 -0.246 0.000 0.933 222 Q CA 0.445 56.184 55.803 -0.107 0.000 0.929 222 Q CB 0.220 28.841 28.738 -0.195 0.000 1.037 222 Q HN 0.390 nan 8.270 nan 0.000 0.511 223 Y N 0.347 120.637 120.300 -0.017 0.000 2.562 223 Y HA 0.397 4.947 4.550 0.001 0.000 0.343 223 Y C 0.492 176.376 175.900 -0.027 0.000 1.025 223 Y CA -1.293 56.799 58.100 -0.013 0.000 1.082 223 Y CB 1.353 39.833 38.460 0.033 0.000 1.264 223 Y HN -0.085 nan 8.280 nan 0.000 0.478 224 E N 0.951 121.227 120.200 0.127 0.000 2.445 224 E HA 0.756 5.107 4.350 0.001 0.000 0.273 224 E C -1.875 174.763 176.600 0.063 0.000 0.961 224 E CA -1.141 55.297 56.400 0.064 0.000 0.807 224 E CB 2.185 31.888 29.700 0.005 0.000 1.362 224 E HN 0.465 nan 8.360 nan 0.000 0.453 225 L N 0.630 121.887 121.223 0.056 0.000 2.331 225 L HA 0.395 4.736 4.340 0.001 0.000 0.275 225 L C -0.655 176.243 176.870 0.046 0.000 1.022 225 L CA -1.342 53.540 54.840 0.071 0.000 0.812 225 L CB 0.925 43.054 42.059 0.117 0.000 1.257 225 L HN 0.358 nan 8.230 nan 0.000 0.435 226 L N 1.942 123.201 121.223 0.060 0.000 2.313 226 L HA 0.255 4.596 4.340 0.001 0.000 0.282 226 L C -0.255 176.665 176.870 0.082 0.000 1.092 226 L CA 0.215 55.092 54.840 0.062 0.000 0.831 226 L CB 0.636 42.758 42.059 0.105 0.000 1.159 226 L HN 0.669 nan 8.230 nan 0.000 0.442 227 c N 3.837 122.470 118.600 0.054 0.000 2.398 227 c HA 0.228 4.798 4.570 0.001 0.000 0.364 227 c C 2.223 176.339 174.090 0.042 0.000 1.219 227 c CA -0.897 55.457 56.329 0.041 0.000 2.312 227 c CB 0.941 43.461 42.510 0.017 0.000 2.428 227 c HN 0.826 nan 8.230 nan 0.000 0.564 228 L N 1.666 122.901 121.223 0.020 0.000 2.189 228 L HA -0.147 4.193 4.340 0.001 0.000 0.214 228 L C 1.762 178.642 176.870 0.017 0.000 1.097 228 L CA 1.539 56.389 54.840 0.017 0.000 0.764 228 L CB -0.244 41.802 42.059 -0.021 0.000 0.900 228 L HN 0.818 nan 8.230 nan 0.000 0.436 229 D N -1.734 118.672 120.400 0.009 0.000 2.561 229 D HA -0.050 4.590 4.640 0.001 0.000 0.232 229 D C -0.118 176.193 176.300 0.018 0.000 1.198 229 D CA -0.218 53.787 54.000 0.009 0.000 0.826 229 D CB -0.293 40.506 40.800 -0.002 0.000 0.992 229 D HN 0.151 nan 8.370 nan 0.000 0.490 230 N N 0.707 119.426 118.700 0.032 0.000 2.721 230 N HA -0.156 4.585 4.740 0.001 0.000 0.249 230 N C -0.244 175.279 175.510 0.021 0.000 1.072 230 N CA 1.537 54.609 53.050 0.038 0.000 0.710 230 N CB -1.920 36.591 38.487 0.041 0.000 0.993 230 N HN 0.680 nan 8.380 nan 0.000 0.547 231 T N -3.092 111.470 114.554 0.013 0.000 2.927 231 T HA 0.741 5.091 4.350 0.001 0.000 0.286 231 T C 0.240 174.938 174.700 -0.005 0.000 1.040 231 T CA -0.939 61.161 62.100 0.000 0.000 1.010 231 T CB 2.515 71.381 68.868 -0.003 0.000 1.177 231 T HN 0.126 nan 8.240 nan 0.000 0.546 232 R N 0.249 120.737 120.500 -0.019 0.000 2.711 232 R HA 0.708 5.048 4.340 0.001 0.000 0.284 232 R C -0.657 175.637 176.300 -0.011 0.000 0.968 232 R CA -0.965 55.121 56.100 -0.023 0.000 0.924 232 R CB 1.977 32.243 30.300 -0.058 0.000 1.162 232 R HN 0.578 nan 8.270 nan 0.000 0.465 233 K N 1.759 122.161 120.400 0.004 0.000 2.477 233 K HA 0.412 4.733 4.320 0.001 0.000 0.255 233 K C -2.706 173.909 176.600 0.024 0.000 0.952 233 K CA -2.177 54.116 56.287 0.009 0.000 0.826 233 K CB 2.436 34.942 32.500 0.010 0.000 1.331 233 K HN 0.251 nan 8.250 nan 0.000 0.437 234 P HA -0.122 nan 4.420 nan 0.000 0.267 234 P C 0.886 178.226 177.300 0.067 0.000 1.201 234 P CA -0.152 62.969 63.100 0.036 0.000 0.775 234 P CB 0.456 32.171 31.700 0.025 0.000 0.854 235 V N -0.515 119.442 119.914 0.071 0.000 2.913 235 V HA -0.186 3.935 4.120 0.001 0.000 0.260 235 V C 1.001 177.262 176.094 0.279 0.000 1.098 235 V CA 2.105 64.469 62.300 0.106 0.000 1.121 235 V CB -1.478 30.315 31.823 -0.050 0.000 0.714 235 V HN 0.481 nan 8.190 nan 0.000 0.487 236 D N 0.022 120.571 120.400 0.249 0.000 2.339 236 D HA -0.009 4.632 4.640 0.001 0.000 0.217 236 D C 1.329 177.608 176.300 -0.036 0.000 1.050 236 D CA 0.389 54.588 54.000 0.331 0.000 0.856 236 D CB -0.375 40.616 40.800 0.318 0.000 0.922 236 D HN 0.613 nan 8.370 nan 0.000 0.518 237 E N -0.171 120.003 120.200 -0.043 0.000 2.411 237 E HA 0.046 4.396 4.350 0.001 0.000 0.204 237 E C 0.241 176.734 176.600 -0.178 0.000 1.059 237 E CA -0.389 55.908 56.400 -0.173 0.000 1.112 237 E CB -0.140 29.516 29.700 -0.073 0.000 1.168 237 E HN 0.525 nan 8.360 nan 0.000 0.445 238 Y N -0.379 119.941 120.300 0.034 0.000 2.403 238 Y HA -0.109 4.442 4.550 0.001 0.000 0.291 238 Y C 1.642 177.496 175.900 -0.076 0.000 1.143 238 Y CA 0.589 58.706 58.100 0.028 0.000 1.257 238 Y CB -0.349 38.166 38.460 0.091 0.000 0.984 238 Y HN -0.121 nan 8.280 nan 0.000 0.550 239 K N 0.179 120.303 120.400 -0.461 0.000 2.148 239 K HA -0.107 4.213 4.320 0.001 0.000 0.204 239 K C 0.290 176.870 176.600 -0.034 0.000 1.050 239 K CA 1.434 57.506 56.287 -0.358 0.000 0.942 239 K CB -0.069 32.201 32.500 -0.384 0.000 0.724 239 K HN 0.384 nan 8.250 nan 0.000 0.446 240 D N -0.863 119.505 120.400 -0.053 0.000 2.525 240 D HA 0.061 4.702 4.640 0.001 0.000 0.229 240 D C -0.617 175.676 176.300 -0.011 0.000 1.202 240 D CA 0.162 54.150 54.000 -0.020 0.000 0.828 240 D CB 0.393 41.167 40.800 -0.043 0.000 1.008 240 D HN 0.026 nan 8.370 nan 0.000 0.493 241 c N 2.609 121.240 118.600 0.051 0.000 2.993 241 c HA 0.125 4.696 4.570 0.001 0.000 0.298 241 c C -0.966 173.222 174.090 0.164 0.000 0.906 241 c CA -0.499 55.861 56.329 0.051 0.000 1.090 241 c CB -0.997 41.547 42.510 0.057 0.000 1.656 241 c HN 0.500 nan 8.230 nan 0.000 0.648 242 H N 0.683 119.807 119.070 0.089 0.000 2.949 242 H HA 0.615 5.172 4.556 0.001 0.000 0.356 242 H C -0.397 175.011 175.328 0.134 0.000 1.212 242 H CA -0.775 55.360 56.048 0.146 0.000 1.136 242 H CB 0.912 30.800 29.762 0.210 0.000 1.869 242 H HN 0.163 nan 8.280 nan 0.000 0.556 243 L N 0.401 121.769 121.223 0.242 0.000 2.249 243 L HA 0.404 4.744 4.340 0.001 0.000 0.207 243 L C 0.940 177.895 176.870 0.142 0.000 1.090 243 L CA 1.731 56.657 54.840 0.145 0.000 0.802 243 L CB -0.176 41.986 42.059 0.172 0.000 0.947 243 L HN 0.921 nan 8.230 nan 0.000 0.453 244 A N -1.788 121.198 122.820 0.276 0.000 2.567 244 A HA 0.507 4.827 4.320 0.001 0.000 0.291 244 A C -1.375 176.308 177.584 0.165 0.000 1.048 244 A CA -0.700 51.467 52.037 0.218 0.000 0.661 244 A CB 0.617 19.656 19.000 0.065 0.000 1.288 244 A HN 0.002 nan 8.150 nan 0.000 0.424 245 Q N 0.388 120.180 119.800 -0.014 0.000 2.274 245 Q HA 0.532 4.873 4.340 0.001 0.000 0.256 245 Q C -0.284 175.474 176.000 -0.403 0.000 0.927 245 Q CA -0.617 55.004 55.803 -0.304 0.000 0.939 245 Q CB 1.865 30.377 28.738 -0.378 0.000 1.201 245 Q HN 1.058 nan 8.270 nan 0.000 0.426 246 V N 0.044 119.606 119.914 -0.587 0.000 2.914 246 V HA 0.671 4.791 4.120 0.001 0.000 0.314 246 V C -2.780 172.963 176.094 -0.585 0.000 1.084 246 V CA -3.141 58.723 62.300 -0.727 0.000 0.963 246 V CB 1.644 32.992 31.823 -0.793 0.000 1.025 246 V HN 0.556 nan 8.190 nan 0.000 0.432 247 P HA 0.243 nan 4.420 nan 0.000 0.271 247 P C 0.030 177.462 177.300 0.220 0.000 1.218 247 P CA 0.139 63.175 63.100 -0.106 0.000 0.780 247 P CB 0.495 32.085 31.700 -0.184 0.000 0.901 248 S N 1.941 117.911 115.700 0.450 0.000 2.573 248 S HA 0.076 4.547 4.470 0.001 0.000 0.277 248 S C 0.153 175.215 174.600 0.770 0.000 1.346 248 S CA -0.380 58.294 58.200 0.788 0.000 1.034 248 S CB -0.290 63.342 63.200 0.720 0.000 0.879 248 S HN 0.418 nan 8.310 nan 0.000 0.528 249 H N 0.808 120.233 119.070 0.591 0.000 2.972 249 H HA 0.207 4.764 4.556 0.001 0.000 0.343 249 H C 0.089 175.679 175.328 0.437 0.000 1.054 249 H CA 0.127 56.459 56.048 0.472 0.000 1.412 249 H CB 0.453 30.474 29.762 0.432 0.000 1.385 249 H HN 0.616 nan 8.280 nan 0.000 0.600 250 T N 2.288 117.119 114.554 0.462 0.000 2.900 250 T HA 0.220 4.570 4.350 0.001 0.000 0.295 250 T C -0.222 174.640 174.700 0.270 0.000 1.044 250 T CA -0.878 61.423 62.100 0.335 0.000 0.995 250 T CB 1.899 70.871 68.868 0.174 0.000 1.072 250 T HN 0.230 nan 8.240 nan 0.000 0.473 251 V N 3.167 123.231 119.914 0.249 0.000 2.488 251 V HA 0.396 4.516 4.120 0.001 0.000 0.277 251 V C 0.572 176.697 176.094 0.052 0.000 1.046 251 V CA -0.489 61.919 62.300 0.180 0.000 0.986 251 V CB 0.569 32.527 31.823 0.225 0.000 0.989 251 V HN 0.778 nan 8.190 nan 0.000 0.475 252 V N 2.452 122.366 119.914 0.000 0.000 2.732 252 V HA 1.071 5.192 4.120 0.001 0.000 0.310 252 V C 0.005 176.058 176.094 -0.068 0.000 1.053 252 V CA -0.339 61.948 62.300 -0.021 0.000 0.957 252 V CB 1.454 33.285 31.823 0.013 0.000 1.018 252 V HN 1.151 nan 8.190 nan 0.000 0.452 253 A N 3.005 125.797 122.820 -0.047 0.000 2.583 253 A HA 0.807 5.127 4.320 0.001 0.000 0.289 253 A C -0.341 177.226 177.584 -0.027 0.000 1.151 253 A CA -1.200 50.804 52.037 -0.054 0.000 0.695 253 A CB 1.338 20.312 19.000 -0.042 0.000 1.290 253 A HN 0.904 nan 8.150 nan 0.000 0.419 254 R N 0.048 120.533 120.500 -0.026 0.000 2.641 254 R HA 0.322 4.663 4.340 0.001 0.000 0.269 254 R C 0.958 177.258 176.300 0.000 0.000 1.074 254 R CA 0.428 56.522 56.100 -0.011 0.000 1.133 254 R CB 0.627 30.918 30.300 -0.014 0.000 1.029 254 R HN 0.755 nan 8.270 nan 0.000 0.488 255 S N 1.641 117.348 115.700 0.011 0.000 2.368 255 S HA -0.045 4.425 4.470 0.001 0.000 0.224 255 S C 0.724 175.330 174.600 0.009 0.000 1.029 255 S CA 1.174 59.383 58.200 0.015 0.000 0.988 255 S CB 0.160 63.376 63.200 0.028 0.000 0.838 255 S HN 0.489 nan 8.310 nan 0.000 0.462 256 M N 1.601 121.205 119.600 0.006 0.000 2.077 256 M HA 0.356 4.836 4.480 0.001 0.000 0.348 256 M C 0.790 177.091 176.300 0.002 0.000 1.252 256 M CA -0.238 55.064 55.300 0.004 0.000 1.096 256 M CB 0.777 33.379 32.600 0.003 0.000 1.568 256 M HN 0.346 nan 8.290 nan 0.000 0.456 257 G N 2.671 111.474 108.800 0.004 0.000 2.412 257 G HA2 -0.235 3.726 3.960 0.001 0.000 0.297 257 G HA3 -0.235 3.726 3.960 0.001 0.000 0.297 257 G C 0.602 175.503 174.900 0.003 0.000 0.965 257 G CA 0.402 45.505 45.100 0.005 0.000 1.134 257 G HN 1.079 nan 8.290 nan 0.000 0.511 258 G N -0.660 108.141 108.800 0.002 0.000 3.189 258 G HA2 0.403 4.363 3.960 0.001 0.000 0.225 258 G HA3 0.403 4.363 3.960 0.001 0.000 0.225 258 G C 0.760 175.662 174.900 0.003 0.000 1.159 258 G CA 0.276 45.373 45.100 -0.005 0.000 0.763 258 G HN 1.009 nan 8.290 nan 0.000 0.549 259 K N 0.526 120.936 120.400 0.017 0.000 3.125 259 K HA -0.181 4.140 4.320 0.001 0.000 0.268 259 K C 1.556 178.189 176.600 0.054 0.000 1.078 259 K CA 0.726 57.034 56.287 0.034 0.000 0.775 259 K CB -1.053 31.466 32.500 0.031 0.000 1.253 259 K HN 0.611 nan 8.250 nan 0.000 0.486 260 E N 0.848 121.079 120.200 0.050 0.000 2.085 260 E HA -0.244 4.107 4.350 0.001 0.000 0.194 260 E C 1.064 177.738 176.600 0.123 0.000 0.994 260 E CA 2.217 58.657 56.400 0.067 0.000 0.801 260 E CB -0.143 29.579 29.700 0.037 0.000 0.743 260 E HN 0.694 nan 8.360 nan 0.000 0.453 261 D N 0.663 121.136 120.400 0.121 0.000 2.333 261 D HA -0.020 4.620 4.640 0.001 0.000 0.208 261 D C 2.144 178.561 176.300 0.196 0.000 0.984 261 D CA 0.102 54.210 54.000 0.181 0.000 0.873 261 D CB -0.477 40.403 40.800 0.133 0.000 0.935 261 D HN 0.200 nan 8.370 nan 0.000 0.521 262 L N 0.032 121.337 121.223 0.137 0.000 2.072 262 L HA 0.049 4.390 4.340 0.001 0.000 0.205 262 L C 2.326 179.277 176.870 0.135 0.000 1.079 262 L CA 0.756 55.664 54.840 0.113 0.000 0.752 262 L CB -0.076 42.030 42.059 0.078 0.000 0.906 262 L HN -0.068 nan 8.230 nan 0.000 0.436 263 I N -1.197 119.468 120.570 0.158 0.000 2.163 263 I HA -0.378 3.793 4.170 0.001 0.000 0.243 263 I C 2.326 178.584 176.117 0.234 0.000 1.085 263 I CA 1.757 63.178 61.300 0.202 0.000 1.347 263 I CB -0.545 37.560 38.000 0.174 0.000 1.044 263 I HN 0.570 nan 8.210 nan 0.000 0.408 264 W N 2.366 123.716 121.300 0.083 0.000 2.358 264 W HA -0.185 4.476 4.660 0.001 0.000 0.303 264 W C 2.180 178.758 176.519 0.098 0.000 1.208 264 W CA 1.508 58.902 57.345 0.082 0.000 1.274 264 W CB -0.168 29.335 29.460 0.072 0.000 1.138 264 W HN 0.189 nan 8.180 nan 0.000 0.515 265 E N 0.671 120.861 120.200 -0.016 0.000 2.033 265 E HA -0.313 4.038 4.350 0.001 0.000 0.199 265 E C 2.140 178.665 176.600 -0.125 0.000 1.011 265 E CA 2.039 58.373 56.400 -0.110 0.000 0.815 265 E CB -0.725 28.996 29.700 0.036 0.000 0.755 265 E HN 0.212 nan 8.360 nan 0.000 0.451 266 L N 1.085 122.302 121.223 -0.009 0.000 1.971 266 L HA -0.228 4.113 4.340 0.001 0.000 0.215 266 L C 2.201 179.100 176.870 0.048 0.000 1.072 266 L CA 1.749 56.615 54.840 0.043 0.000 0.758 266 L CB -0.460 41.666 42.059 0.112 0.000 0.889 266 L HN 0.117 nan 8.230 nan 0.000 0.433 267 L N -0.526 120.694 121.223 -0.005 0.000 2.056 267 L HA -0.175 4.165 4.340 0.001 0.000 0.207 267 L C 2.429 179.220 176.870 -0.132 0.000 1.078 267 L CA 1.336 56.141 54.840 -0.058 0.000 0.749 267 L CB -0.819 41.077 42.059 -0.271 0.000 0.901 267 L HN 0.426 nan 8.230 nan 0.000 0.433 268 N N -0.198 118.189 118.700 -0.521 0.000 2.043 268 N HA -0.220 4.520 4.740 0.001 0.000 0.193 268 N C 1.932 177.303 175.510 -0.231 0.000 1.037 268 N CA 1.462 54.149 53.050 -0.605 0.000 0.851 268 N CB -0.033 37.773 38.487 -1.136 0.000 1.027 268 N HN 0.212 nan 8.380 nan 0.000 0.422 269 Q N 0.096 119.805 119.800 -0.152 0.000 2.061 269 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 269 Q C 2.101 178.164 176.000 0.104 0.000 0.984 269 Q CA 1.585 57.385 55.803 -0.007 0.000 0.846 269 Q CB -0.732 28.047 28.738 0.069 0.000 0.902 269 Q HN 0.511 nan 8.270 nan 0.000 0.421 270 A N 1.281 124.211 122.820 0.184 0.000 1.892 270 A HA -0.295 4.025 4.320 0.001 0.000 0.218 270 A C 2.108 179.778 177.584 0.143 0.000 1.188 270 A CA 2.029 54.258 52.037 0.320 0.000 0.631 270 A CB -0.791 18.470 19.000 0.435 0.000 0.822 270 A HN 0.506 nan 8.150 nan 0.000 0.447 271 Q N -0.608 119.233 119.800 0.068 0.000 2.096 271 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 271 Q C 1.809 177.778 176.000 -0.052 0.000 0.982 271 Q CA 1.845 57.657 55.803 0.015 0.000 0.850 271 Q CB -0.165 28.626 28.738 0.087 0.000 0.901 271 Q HN 0.716 nan 8.270 nan 0.000 0.422 272 E N -0.274 119.850 120.200 -0.126 0.000 2.072 272 E HA -0.170 4.181 4.350 0.001 0.000 0.190 272 E C 2.071 178.465 176.600 -0.343 0.000 0.982 272 E CA 1.010 57.263 56.400 -0.245 0.000 0.803 272 E CB -0.208 29.273 29.700 -0.366 0.000 0.755 272 E HN 0.601 nan 8.360 nan 0.000 0.453 273 H N -1.042 117.852 119.070 -0.294 0.000 2.355 273 H HA 0.045 4.601 4.556 0.001 0.000 0.303 273 H C 1.073 175.993 175.328 -0.680 0.000 1.061 273 H CA 0.913 56.580 56.048 -0.634 0.000 1.368 273 H CB 0.083 29.194 29.762 -1.085 0.000 1.412 273 H HN 0.129 nan 8.280 nan 0.000 0.523 274 F N 0.111 120.128 119.950 0.111 0.000 2.735 274 F HA 0.340 4.867 4.527 0.001 0.000 0.308 274 F C 1.547 177.232 175.800 -0.192 0.000 1.112 274 F CA -0.340 57.650 58.000 -0.017 0.000 1.235 274 F CB 0.025 39.095 39.000 0.116 0.000 1.027 274 F HN 0.002 nan 8.300 nan 0.000 0.528 275 G N 0.198 108.984 108.800 -0.025 0.000 2.447 275 G HA2 0.075 4.035 3.960 0.001 0.000 0.269 275 G HA3 0.075 4.035 3.960 0.001 0.000 0.269 275 G C -0.321 174.610 174.900 0.052 0.000 1.455 275 G CA -0.550 44.544 45.100 -0.010 0.000 1.061 275 G HN 0.051 nan 8.290 nan 0.000 0.545 276 K N 0.560 121.028 120.400 0.113 0.000 2.436 276 K HA 0.164 4.485 4.320 0.001 0.000 0.282 276 K C -0.089 176.499 176.600 -0.021 0.000 1.044 276 K CA 0.627 56.915 56.287 0.002 0.000 1.028 276 K CB 0.084 32.507 32.500 -0.129 0.000 0.919 276 K HN 0.438 nan 8.250 nan 0.000 0.474 277 D N 2.790 123.169 120.400 -0.034 0.000 2.983 277 D HA -0.197 4.443 4.640 0.001 0.000 0.225 277 D C 0.263 176.551 176.300 -0.020 0.000 1.174 277 D CA 0.807 54.789 54.000 -0.029 0.000 0.831 277 D CB -0.367 40.419 40.800 -0.022 0.000 1.104 277 D HN 0.522 nan 8.370 nan 0.000 0.421 278 K N -0.688 119.702 120.400 -0.017 0.000 2.242 278 K HA 0.212 4.532 4.320 0.001 0.000 0.200 278 K C 0.710 177.317 176.600 0.011 0.000 1.050 278 K CA 0.459 56.737 56.287 -0.015 0.000 0.981 278 K CB 0.754 33.233 32.500 -0.034 0.000 0.795 278 K HN 0.179 nan 8.250 nan 0.000 0.477 279 S N -0.198 115.526 115.700 0.039 0.000 2.533 279 S HA 0.347 4.818 4.470 0.001 0.000 0.271 279 S C -0.085 174.544 174.600 0.049 0.000 1.143 279 S CA -0.562 57.693 58.200 0.093 0.000 0.891 279 S CB 1.043 64.406 63.200 0.271 0.000 1.105 279 S HN -0.170 nan 8.310 nan 0.000 0.468 280 K N 2.085 122.513 120.400 0.047 0.000 2.356 280 K HA 0.190 4.511 4.320 0.001 0.000 0.195 280 K C 1.489 178.099 176.600 0.018 0.000 1.037 280 K CA 0.574 56.871 56.287 0.017 0.000 1.014 280 K CB 0.001 32.513 32.500 0.019 0.000 0.815 280 K HN 0.644 nan 8.250 nan 0.000 0.507 281 E N -0.201 120.031 120.200 0.053 0.000 2.031 281 E HA -0.100 4.251 4.350 0.001 0.000 0.193 281 E C 0.220 176.724 176.600 -0.161 0.000 0.994 281 E CA 0.909 57.323 56.400 0.024 0.000 0.800 281 E CB 0.046 29.817 29.700 0.118 0.000 0.752 281 E HN 0.094 nan 8.360 nan 0.000 0.447 282 F N 0.618 120.314 119.950 -0.423 0.000 2.641 282 F HA 0.197 4.725 4.527 0.001 0.000 0.308 282 F C -1.758 173.888 175.800 -0.257 0.000 1.105 282 F CA -0.956 56.699 58.000 -0.574 0.000 0.964 282 F CB 1.566 39.777 39.000 -1.315 0.000 1.294 282 F HN -0.245 nan 8.300 nan 0.000 0.442 283 Q N 6.490 125.517 119.800 -1.288 0.000 2.304 283 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 283 Q C -0.620 174.612 176.000 -1.280 0.000 1.035 283 Q CA -0.681 54.564 55.803 -0.931 0.000 0.781 283 Q CB 2.025 30.492 28.738 -0.451 0.000 1.261 283 Q HN 0.973 nan 8.270 nan 0.000 0.444 284 L N 0.836 121.461 121.223 -0.997 0.000 2.141 284 L HA 0.001 4.342 4.340 0.001 0.000 0.209 284 L C 0.508 176.852 176.870 -0.877 0.000 1.094 284 L CA 1.322 55.533 54.840 -1.049 0.000 0.763 284 L CB 0.007 41.233 42.059 -1.389 0.000 0.908 284 L HN 0.489 nan 8.230 nan 0.000 0.437 285 F N -0.962 118.784 119.950 -0.341 0.000 2.684 285 F HA 0.200 4.727 4.527 0.001 0.000 0.298 285 F C 0.805 176.481 175.800 -0.207 0.000 1.120 285 F CA -0.412 57.435 58.000 -0.255 0.000 1.332 285 F CB -0.079 38.708 39.000 -0.355 0.000 0.986 285 F HN -0.031 nan 8.300 nan 0.000 0.524 286 S N -2.012 113.618 115.700 -0.116 0.000 2.661 286 S HA 0.777 5.247 4.470 0.001 0.000 0.268 286 S C -0.855 173.667 174.600 -0.130 0.000 1.162 286 S CA -0.711 57.432 58.200 -0.095 0.000 0.817 286 S CB 1.990 65.127 63.200 -0.105 0.000 1.141 286 S HN -0.064 nan 8.310 nan 0.000 0.477 287 S N -0.078 115.569 115.700 -0.088 0.000 2.543 287 S HA 0.670 5.141 4.470 0.001 0.000 0.274 287 S C -2.641 171.879 174.600 -0.133 0.000 1.149 287 S CA -0.990 57.160 58.200 -0.083 0.000 0.866 287 S CB 1.392 64.611 63.200 0.031 0.000 1.111 287 S HN 0.569 nan 8.310 nan 0.000 0.457 288 P HA 0.085 nan 4.420 nan 0.000 0.230 288 P C 0.531 177.637 177.300 -0.322 0.000 1.158 288 P CA 0.721 63.637 63.100 -0.307 0.000 0.769 288 P CB -0.055 31.402 31.700 -0.405 0.000 0.807 289 H N -1.324 117.741 119.070 -0.009 0.000 2.539 289 H HA 0.429 4.985 4.556 0.001 0.000 0.269 289 H C 1.340 176.577 175.328 -0.152 0.000 0.980 289 H CA 1.026 57.052 56.048 -0.037 0.000 1.152 289 H CB 0.349 30.142 29.762 0.053 0.000 1.407 289 H HN 0.142 nan 8.280 nan 0.000 0.564 290 G N 0.158 108.945 108.800 -0.023 0.000 2.362 290 G HA2 0.034 3.994 3.960 0.001 0.000 0.288 290 G HA3 0.034 3.994 3.960 0.001 0.000 0.288 290 G C -1.412 173.498 174.900 0.017 0.000 1.305 290 G CA -1.062 44.013 45.100 -0.042 0.000 0.910 290 G HN 0.010 nan 8.290 nan 0.000 0.518 291 K N 0.596 121.026 120.400 0.049 0.000 2.123 291 K HA 0.501 4.821 4.320 0.001 0.000 0.259 291 K C -0.590 176.087 176.600 0.129 0.000 0.960 291 K CA -0.381 55.951 56.287 0.075 0.000 0.872 291 K CB 1.205 33.750 32.500 0.074 0.000 1.079 291 K HN 0.580 nan 8.250 nan 0.000 0.440 292 D N 1.325 121.802 120.400 0.130 0.000 2.800 292 D HA -0.186 4.455 4.640 0.001 0.000 0.232 292 D C -0.527 175.894 176.300 0.202 0.000 1.137 292 D CA 0.842 54.953 54.000 0.185 0.000 0.718 292 D CB -1.294 39.642 40.800 0.227 0.000 1.084 292 D HN 0.382 nan 8.370 nan 0.000 0.432 293 L N 0.261 121.577 121.223 0.156 0.000 2.290 293 L HA 0.297 4.637 4.340 0.001 0.000 0.284 293 L C 2.083 178.977 176.870 0.040 0.000 1.078 293 L CA -0.573 54.344 54.840 0.129 0.000 0.815 293 L CB 0.797 42.930 42.059 0.123 0.000 1.162 293 L HN 0.144 nan 8.230 nan 0.000 0.435 294 L N 1.394 122.598 121.223 -0.032 0.000 4.252 294 L HA -0.348 3.993 4.340 0.001 0.000 0.370 294 L C -0.301 176.185 176.870 -0.640 0.000 0.743 294 L CA 1.567 56.182 54.840 -0.375 0.000 2.767 294 L CB -1.173 40.468 42.059 -0.697 0.000 0.809 294 L HN 0.430 nan 8.230 nan 0.000 0.696 295 F N -0.897 119.171 119.950 0.197 0.000 2.613 295 F HA 0.525 5.052 4.527 0.001 0.000 0.314 295 F C 0.437 176.388 175.800 0.252 0.000 1.075 295 F CA -1.153 57.022 58.000 0.292 0.000 0.945 295 F CB 0.714 39.910 39.000 0.326 0.000 1.310 295 F HN -0.232 nan 8.300 nan 0.000 0.467 296 E N 1.034 121.500 120.200 0.444 0.000 2.384 296 E HA 0.024 4.375 4.350 0.001 0.000 0.266 296 E C 0.116 176.819 176.600 0.172 0.000 1.012 296 E CA 0.245 56.790 56.400 0.241 0.000 0.901 296 E CB 0.664 30.431 29.700 0.111 0.000 0.967 296 E HN 0.529 nan 8.360 nan 0.000 0.435 297 D N 1.106 121.562 120.400 0.093 0.000 2.221 297 D HA -0.145 4.495 4.640 0.001 0.000 0.204 297 D C 1.618 177.830 176.300 -0.148 0.000 0.982 297 D CA 1.447 55.451 54.000 0.006 0.000 0.857 297 D CB -0.011 40.779 40.800 -0.017 0.000 0.934 297 D HN 0.422 nan 8.370 nan 0.000 0.475 298 S N -0.420 115.192 115.700 -0.146 0.000 2.515 298 S HA 0.151 4.622 4.470 0.001 0.000 0.231 298 S C 1.083 175.549 174.600 -0.222 0.000 0.987 298 S CA 0.108 58.196 58.200 -0.187 0.000 0.936 298 S CB -0.149 62.932 63.200 -0.198 0.000 0.766 298 S HN 0.222 nan 8.310 nan 0.000 0.528 299 A N 1.341 123.899 122.820 -0.437 0.000 2.425 299 A HA 0.388 4.709 4.320 0.001 0.000 0.249 299 A C 0.745 177.417 177.584 -1.521 0.000 1.084 299 A CA -0.282 51.164 52.037 -0.985 0.000 0.781 299 A CB 0.060 18.449 19.000 -1.019 0.000 1.019 299 A HN 0.586 nan 8.150 nan 0.000 0.490 300 H N 0.960 119.191 119.070 -1.398 0.000 2.827 300 H HA 0.317 4.873 4.556 0.001 0.000 0.269 300 H C 0.987 175.397 175.328 -1.530 0.000 1.031 300 H CA 0.942 56.231 56.048 -1.266 0.000 1.202 300 H CB 0.979 30.292 29.762 -0.748 0.000 1.511 300 H HN 0.943 nan 8.280 nan 0.000 0.517 301 G N 0.106 107.761 108.800 -1.908 0.000 2.335 301 G HA2 0.291 4.251 3.960 0.001 0.000 0.291 301 G HA3 0.291 4.251 3.960 0.001 0.000 0.291 301 G C -2.089 172.140 174.900 -1.118 0.000 1.261 301 G CA -0.792 43.486 45.100 -1.371 0.000 0.871 301 G HN -0.002 nan 8.290 nan 0.000 0.491 302 F N -0.101 119.941 119.950 0.154 0.000 2.565 302 F HA 0.789 5.317 4.527 0.001 0.000 0.313 302 F C 0.122 176.335 175.800 0.687 0.000 1.091 302 F CA -0.825 57.425 58.000 0.416 0.000 0.915 302 F CB 2.204 41.423 39.000 0.365 0.000 1.208 302 F HN 0.320 nan 8.300 nan 0.000 0.453 303 L N 2.034 123.702 121.223 0.741 0.000 2.342 303 L HA 0.510 4.851 4.340 0.001 0.000 0.271 303 L C -0.109 176.833 176.870 0.119 0.000 1.008 303 L CA -1.105 53.966 54.840 0.384 0.000 0.818 303 L CB 2.096 44.274 42.059 0.199 0.000 1.296 303 L HN 0.524 nan 8.230 nan 0.000 0.427 304 K N 1.105 121.215 120.400 -0.485 0.000 2.322 304 K HA 0.279 4.600 4.320 0.001 0.000 0.283 304 K C -0.804 175.657 176.600 -0.231 0.000 1.042 304 K CA -0.466 55.444 56.287 -0.630 0.000 0.958 304 K CB 1.127 32.913 32.500 -1.190 0.000 0.984 304 K HN 0.302 nan 8.250 nan 0.000 0.473 305 V N 7.658 127.498 119.914 -0.124 0.000 2.521 305 V HA 0.087 4.208 4.120 0.001 0.000 0.286 305 V C -1.768 174.274 176.094 -0.088 0.000 1.034 305 V CA -1.413 60.849 62.300 -0.064 0.000 1.045 305 V CB 0.545 32.304 31.823 -0.106 0.000 0.974 305 V HN 0.843 nan 8.190 nan 0.000 0.480 306 P HA 0.153 nan 4.420 nan 0.000 0.267 306 P C -2.469 174.805 177.300 -0.043 0.000 1.200 306 P CA -1.113 61.954 63.100 -0.056 0.000 0.772 306 P CB -0.309 31.378 31.700 -0.022 0.000 0.855 307 P HA -0.059 nan 4.420 nan 0.000 0.267 307 P C 0.633 177.922 177.300 -0.018 0.000 1.201 307 P CA 0.235 63.316 63.100 -0.032 0.000 0.775 307 P CB 0.269 31.953 31.700 -0.027 0.000 0.854 308 R N -0.033 120.457 120.500 -0.016 0.000 3.875 308 R HA -0.194 4.146 4.340 0.001 0.000 0.321 308 R C -0.547 175.747 176.300 -0.009 0.000 1.196 308 R CA 0.540 56.633 56.100 -0.010 0.000 0.868 308 R CB -1.849 28.448 30.300 -0.005 0.000 1.333 308 R HN 0.601 nan 8.270 nan 0.000 0.522 309 M N 2.417 122.011 119.600 -0.010 0.000 2.063 309 M HA 0.168 4.649 4.480 0.001 0.000 0.348 309 M C -0.251 176.038 176.300 -0.018 0.000 1.180 309 M CA -0.383 54.921 55.300 0.007 0.000 1.059 309 M CB 0.672 33.296 32.600 0.039 0.000 1.544 309 M HN 0.212 nan 8.290 nan 0.000 0.447 310 D N 3.710 124.085 120.400 -0.041 0.000 2.339 310 D HA 0.357 4.998 4.640 0.001 0.000 0.245 310 D C 1.156 177.395 176.300 -0.101 0.000 1.115 310 D CA -0.104 53.823 54.000 -0.122 0.000 0.917 310 D CB 0.953 41.632 40.800 -0.202 0.000 1.192 310 D HN 0.648 nan 8.370 nan 0.000 0.428 311 A N 2.001 124.713 122.820 -0.180 0.000 1.929 311 A HA -0.378 3.943 4.320 0.001 0.000 0.221 311 A C 1.903 179.511 177.584 0.040 0.000 1.211 311 A CA 2.150 54.156 52.037 -0.053 0.000 0.657 311 A CB -0.836 18.109 19.000 -0.092 0.000 0.827 311 A HN 0.708 nan 8.150 nan 0.000 0.462 312 K N -1.492 118.834 120.400 -0.122 0.000 2.103 312 K HA 0.046 4.367 4.320 0.001 0.000 0.204 312 K C 2.162 178.804 176.600 0.070 0.000 1.052 312 K CA 1.361 57.652 56.287 0.007 0.000 0.945 312 K CB -0.229 32.239 32.500 -0.052 0.000 0.722 312 K HN 0.522 nan 8.250 nan 0.000 0.443 313 M N -0.320 119.312 119.600 0.054 0.000 2.159 313 M HA -0.210 4.271 4.480 0.001 0.000 0.263 313 M C 2.090 178.470 176.300 0.133 0.000 1.063 313 M CA 1.583 56.934 55.300 0.085 0.000 1.110 313 M CB -0.145 32.495 32.600 0.068 0.000 1.374 313 M HN 0.176 nan 8.290 nan 0.000 0.411 314 Y N 0.487 120.813 120.300 0.044 0.000 2.373 314 Y HA -0.085 4.465 4.550 0.001 0.000 0.293 314 Y C 1.567 177.534 175.900 0.111 0.000 1.129 314 Y CA 1.326 59.470 58.100 0.073 0.000 1.226 314 Y CB -0.042 38.463 38.460 0.075 0.000 1.000 314 Y HN 0.120 nan 8.280 nan 0.000 0.549 315 L N -0.285 120.982 121.223 0.073 0.000 2.375 315 L HA 0.310 4.650 4.340 0.001 0.000 0.215 315 L C 1.060 177.981 176.870 0.085 0.000 1.108 315 L CA 0.357 55.249 54.840 0.085 0.000 0.830 315 L CB -0.709 41.544 42.059 0.324 0.000 0.959 315 L HN 0.297 nan 8.230 nan 0.000 0.457 316 G N -1.072 107.769 108.800 0.069 0.000 2.692 316 G HA2 -0.320 3.640 3.960 0.001 0.000 0.686 316 G HA3 -0.320 3.640 3.960 0.001 0.000 0.686 316 G C -0.275 174.701 174.900 0.127 0.000 1.243 316 G CA -0.024 45.127 45.100 0.085 0.000 0.782 316 G HN 0.080 nan 8.290 nan 0.000 0.625 317 Y N 1.046 121.361 120.300 0.025 0.000 2.109 317 Y HA -0.077 4.473 4.550 0.001 0.000 0.285 317 Y C 2.761 178.666 175.900 0.008 0.000 1.131 317 Y CA 2.671 60.781 58.100 0.016 0.000 1.121 317 Y CB 0.166 38.629 38.460 0.005 0.000 0.987 317 Y HN 0.711 nan 8.280 nan 0.000 0.495 318 E N -0.777 119.532 120.200 0.180 0.000 2.481 318 E HA -0.194 4.156 4.350 0.001 0.000 0.195 318 E C 1.611 178.226 176.600 0.026 0.000 1.047 318 E CA 0.596 57.044 56.400 0.081 0.000 0.867 318 E CB -1.098 28.704 29.700 0.170 0.000 0.858 318 E HN 0.668 nan 8.360 nan 0.000 0.513 319 Y N 1.601 121.846 120.300 -0.093 0.000 2.206 319 Y HA -0.042 4.508 4.550 0.001 0.000 0.292 319 Y C 2.187 177.973 175.900 -0.191 0.000 1.123 319 Y CA 1.128 59.154 58.100 -0.122 0.000 1.142 319 Y CB -0.334 38.067 38.460 -0.097 0.000 1.006 319 Y HN -0.095 nan 8.280 nan 0.000 0.518 320 V N -0.309 119.397 119.914 -0.347 0.000 2.343 320 V HA -0.325 3.796 4.120 0.001 0.000 0.247 320 V C 2.288 178.090 176.094 -0.486 0.000 1.051 320 V CA 2.466 64.476 62.300 -0.484 0.000 1.036 320 V CB -1.187 30.492 31.823 -0.239 0.000 0.654 320 V HN 0.448 nan 8.190 nan 0.000 0.451 321 T N 0.402 114.687 114.554 -0.449 0.000 2.720 321 T HA -0.200 4.151 4.350 0.001 0.000 0.268 321 T C 2.093 176.615 174.700 -0.297 0.000 1.037 321 T CA 1.661 63.528 62.100 -0.389 0.000 1.144 321 T CB -0.496 68.120 68.868 -0.420 0.000 0.864 321 T HN 0.587 nan 8.240 nan 0.000 0.444 322 A N 1.218 123.875 122.820 -0.272 0.000 1.917 322 A HA -0.125 4.196 4.320 0.001 0.000 0.219 322 A C 2.279 179.676 177.584 -0.310 0.000 1.182 322 A CA 1.571 53.468 52.037 -0.233 0.000 0.633 322 A CB -0.883 18.030 19.000 -0.146 0.000 0.819 322 A HN 0.553 nan 8.150 nan 0.000 0.448 323 I N -1.323 118.971 120.570 -0.460 0.000 2.142 323 I HA -0.266 3.904 4.170 0.001 0.000 0.240 323 I C 2.807 178.713 176.117 -0.351 0.000 1.078 323 I CA 1.582 62.585 61.300 -0.494 0.000 1.343 323 I CB -0.407 37.064 38.000 -0.883 0.000 1.046 323 I HN 0.274 nan 8.210 nan 0.000 0.405 324 R N 0.647 120.953 120.500 -0.323 0.000 2.120 324 R HA -0.125 4.215 4.340 0.001 0.000 0.234 324 R C 1.904 178.091 176.300 -0.188 0.000 1.123 324 R CA 1.191 57.183 56.100 -0.179 0.000 0.975 324 R CB -0.338 29.897 30.300 -0.108 0.000 0.866 324 R HN 0.410 nan 8.270 nan 0.000 0.446 325 N N 0.762 119.324 118.700 -0.230 0.000 2.459 325 N HA -0.122 4.619 4.740 0.001 0.000 0.181 325 N C 0.950 176.201 175.510 -0.432 0.000 1.046 325 N CA 0.604 53.497 53.050 -0.263 0.000 0.904 325 N CB 0.029 38.384 38.487 -0.219 0.000 0.964 325 N HN 0.120 nan 8.380 nan 0.000 0.444 326 L N 0.247 121.233 121.223 -0.395 0.000 2.928 326 L HA 0.279 4.619 4.340 0.001 0.000 0.236 326 L C 0.666 177.363 176.870 -0.289 0.000 1.290 326 L CA 0.344 54.903 54.840 -0.469 0.000 1.099 326 L CB -0.072 41.806 42.059 -0.300 0.000 1.437 326 L HN -0.105 nan 8.230 nan 0.000 0.493 327 R N -1.669 118.676 120.500 -0.260 0.000 2.599 327 R HA 0.189 4.529 4.340 0.001 0.000 0.248 327 R C 0.592 176.854 176.300 -0.065 0.000 0.970 327 R CA 0.883 56.926 56.100 -0.094 0.000 1.188 327 R CB 0.600 30.879 30.300 -0.035 0.000 1.736 327 R HN 0.464 nan 8.270 nan 0.000 0.504 328 E N -0.752 119.371 120.200 -0.127 0.000 2.895 328 E HA 0.105 4.456 4.350 0.001 0.000 0.254 328 E C 0.539 177.104 176.600 -0.057 0.000 1.139 328 E CA 0.024 56.395 56.400 -0.048 0.000 1.832 328 E CB -0.169 29.514 29.700 -0.028 0.000 2.683 328 E HN 0.095 nan 8.360 nan 0.000 1.040 329 G N 2.727 111.451 108.800 -0.127 0.000 2.138 329 G HA2 0.142 4.102 3.960 0.001 0.000 0.256 329 G HA3 0.142 4.102 3.960 0.001 0.000 0.256 329 G C 0.240 175.120 174.900 -0.032 0.000 1.141 329 G CA 0.653 45.698 45.100 -0.091 0.000 0.967 329 G HN 0.058 nan 8.290 nan 0.000 0.435 330 T N 1.181 115.771 114.554 0.061 0.000 3.225 330 T HA 0.486 4.837 4.350 0.001 0.000 0.347 330 T C 0.593 175.385 174.700 0.153 0.000 1.254 330 T CA -0.174 62.023 62.100 0.161 0.000 0.950 330 T CB 0.549 69.474 68.868 0.095 0.000 1.873 330 T HN 0.710 nan 8.240 nan 0.000 0.563 331 c N 0.000 118.661 118.600 0.101 0.000 2.653 331 c HA 0.000 4.571 4.570 0.001 0.000 0.325 331 c CA 0.000 56.365 56.329 0.060 0.000 1.963 331 c CB 0.000 42.533 42.510 0.039 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568