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 2i9b_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLRcMQcKTN GDcRVEEcAL GQDLcRTTIV RLWEEGEELE LVEKScTHSE DATA SEQUENCE KTNRTLSYRT GLKITSLTEV VcGLDLcNQG NSGRAVTYSR SRYLEcIScG DATA SEQUENCE SSDMScXXXX HQSLQcRSPE EQcLDVVTHW IQXXXXXRPK DDRHLRGcGY DATA SEQUENCE LPGcPGSNGF HNQDTFHFLK ccQTTKcNEG PILELENLPQ NGRQcYScKG DATA SEQUENCE QSTHGcSSEE TFLIDcRGPM NQcLVATGTH EPKQQSYMVR GcATASXXXX DATA SEQUENCE AHLGDAFSMN HIDVSCcTKS GcNHPDLD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.004 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 L N 4.068 125.289 121.223 -0.004 0.000 2.781 1 L HA -0.021 4.319 4.340 -0.001 0.000 0.308 1 L C -0.392 176.472 176.870 -0.009 0.000 1.240 1 L CA 0.737 55.574 54.840 -0.006 0.000 0.873 1 L CB 0.290 42.344 42.059 -0.007 0.000 1.144 1 L HN 0.369 nan 8.230 nan 0.000 0.505 2 R N 4.408 124.902 120.500 -0.009 0.000 2.711 2 R HA 0.610 4.950 4.340 -0.001 0.000 0.284 2 R C -0.838 175.455 176.300 -0.011 0.000 0.968 2 R CA -0.902 55.191 56.100 -0.010 0.000 0.924 2 R CB 1.689 31.984 30.300 -0.008 0.000 1.162 2 R HN 0.601 nan 8.270 nan 0.000 0.465 3 c N 1.088 119.680 118.600 -0.013 0.000 3.157 3 c HA 0.620 5.189 4.570 -0.001 0.000 0.368 3 c C -0.664 173.419 174.090 -0.011 0.000 1.623 3 c CA -0.888 55.432 56.329 -0.014 0.000 1.530 3 c CB 1.789 44.286 42.510 -0.020 0.000 2.152 3 c HN 0.627 nan 8.230 nan 0.000 0.456 4 M N 1.665 121.259 119.600 -0.010 0.000 2.227 4 M HA 0.422 4.902 4.480 -0.001 0.000 0.335 4 M C -0.733 175.562 176.300 -0.008 0.000 1.053 4 M CA 0.139 55.434 55.300 -0.008 0.000 0.973 4 M CB 1.080 33.677 32.600 -0.005 0.000 1.623 4 M HN 0.669 nan 8.290 nan 0.000 0.434 5 Q N 1.653 121.449 119.800 -0.007 0.000 2.307 5 Q HA 0.539 4.878 4.340 -0.001 0.000 0.262 5 Q C -1.288 174.710 176.000 -0.003 0.000 0.961 5 Q CA -0.320 55.479 55.803 -0.007 0.000 0.882 5 Q CB 2.082 30.815 28.738 -0.008 0.000 1.264 5 Q HN 0.749 nan 8.270 nan 0.000 0.446 6 c N 3.587 122.187 118.600 -0.001 0.000 2.571 6 c HA 0.319 4.888 4.570 -0.001 0.000 0.343 6 c C -0.128 173.964 174.090 0.004 0.000 1.082 6 c CA -1.184 55.145 56.329 0.002 0.000 1.339 6 c CB 0.724 43.235 42.510 0.002 0.000 1.893 6 c HN 0.737 nan 8.230 nan 0.000 0.445 7 K N 0.916 121.319 120.400 0.004 0.000 2.382 7 K HA 0.092 4.411 4.320 -0.001 0.000 0.275 7 K C 1.491 178.096 176.600 0.008 0.000 1.009 7 K CA 0.097 56.388 56.287 0.006 0.000 0.970 7 K CB 0.689 33.193 32.500 0.006 0.000 0.934 7 K HN 0.765 nan 8.250 nan 0.000 0.479 8 T N 2.308 116.868 114.554 0.010 0.000 2.774 8 T HA -0.261 4.088 4.350 -0.001 0.000 0.264 8 T C 1.391 176.097 174.700 0.011 0.000 1.037 8 T CA 2.532 64.639 62.100 0.012 0.000 1.152 8 T CB -0.391 68.486 68.868 0.014 0.000 0.842 8 T HN 0.791 nan 8.240 nan 0.000 0.483 9 N N 0.226 118.932 118.700 0.010 0.000 2.364 9 N HA 0.166 4.905 4.740 -0.001 0.000 0.183 9 N C 1.581 177.096 175.510 0.008 0.000 1.022 9 N CA 1.466 54.522 53.050 0.009 0.000 0.883 9 N CB -0.626 37.865 38.487 0.008 0.000 0.965 9 N HN 0.611 nan 8.380 nan 0.000 0.438 10 G N -1.300 107.504 108.800 0.007 0.000 2.229 10 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.189 10 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.189 10 G C -0.940 173.963 174.900 0.005 0.000 1.000 10 G CA -0.061 45.043 45.100 0.006 0.000 0.663 10 G HN 0.326 nan 8.290 nan 0.000 0.493 11 D N 1.626 122.028 120.400 0.005 0.000 2.402 11 D HA 0.512 5.151 4.640 -0.001 0.000 0.235 11 D C 1.055 177.357 176.300 0.003 0.000 1.226 11 D CA 0.049 54.052 54.000 0.004 0.000 0.918 11 D CB 0.282 41.084 40.800 0.004 0.000 1.043 11 D HN 0.358 nan 8.370 nan 0.000 0.506 12 c N 2.465 121.066 118.600 0.002 0.000 2.638 12 c HA 0.827 5.396 4.570 -0.001 0.000 0.348 12 c C 0.650 174.740 174.090 -0.000 0.000 1.860 12 c CA -0.613 55.716 56.329 0.001 0.000 1.955 12 c CB 0.333 42.843 42.510 0.000 0.000 1.922 12 c HN 0.770 nan 8.230 nan 0.000 0.519 13 R N -1.792 118.707 120.500 -0.001 0.000 3.429 13 R HA 0.404 4.743 4.340 -0.001 0.000 0.277 13 R C -2.386 173.912 176.300 -0.004 0.000 0.978 13 R CA -0.741 55.357 56.100 -0.002 0.000 0.891 13 R CB -0.225 30.074 30.300 -0.002 0.000 1.299 13 R HN 0.294 nan 8.270 nan 0.000 0.541 14 V N 1.177 121.088 119.914 -0.004 0.000 2.461 14 V HA 0.271 4.390 4.120 -0.001 0.000 0.275 14 V C 0.230 176.320 176.094 -0.007 0.000 1.047 14 V CA -0.079 62.218 62.300 -0.005 0.000 0.955 14 V CB 1.202 33.022 31.823 -0.005 0.000 0.988 14 V HN 0.670 nan 8.190 nan 0.000 0.471 15 E N 3.825 124.019 120.200 -0.009 0.000 2.166 15 E HA 0.360 4.709 4.350 -0.001 0.000 0.275 15 E C -0.709 175.884 176.600 -0.012 0.000 0.941 15 E CA -0.599 55.794 56.400 -0.011 0.000 0.784 15 E CB 1.504 31.195 29.700 -0.016 0.000 1.115 15 E HN 0.782 nan 8.360 nan 0.000 0.399 16 E N 3.462 123.655 120.200 -0.011 0.000 2.174 16 E HA 0.227 4.576 4.350 -0.001 0.000 0.282 16 E C -1.127 175.465 176.600 -0.014 0.000 0.992 16 E CA -0.781 55.612 56.400 -0.011 0.000 0.803 16 E CB 0.709 30.404 29.700 -0.008 0.000 1.090 16 E HN 0.523 nan 8.360 nan 0.000 0.396 17 c N 4.024 122.614 118.600 -0.017 0.000 2.593 17 c HA 0.517 5.086 4.570 -0.001 0.000 0.409 17 c C 0.902 174.982 174.090 -0.016 0.000 1.304 17 c CA -0.840 55.476 56.329 -0.023 0.000 2.007 17 c CB -0.275 42.218 42.510 -0.028 0.000 2.614 17 c HN 0.815 nan 8.230 nan 0.000 0.585 18 A N 3.999 126.809 122.820 -0.018 0.000 2.466 18 A HA 0.429 4.749 4.320 -0.001 0.000 0.238 18 A C 0.333 177.919 177.584 0.002 0.000 1.074 18 A CA -0.231 51.801 52.037 -0.008 0.000 0.774 18 A CB 0.079 19.075 19.000 -0.006 0.000 1.015 18 A HN 0.804 nan 8.150 nan 0.000 0.498 19 L N 0.944 122.171 121.223 0.007 0.000 2.483 19 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 19 L C 1.642 178.542 176.870 0.050 0.000 1.220 19 L CA 2.174 57.026 54.840 0.020 0.000 0.833 19 L CB -0.607 41.458 42.059 0.011 0.000 1.102 19 L HN 1.472 nan 8.230 nan 0.000 0.490 20 G N 2.399 111.248 108.800 0.082 0.000 2.147 20 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 20 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 20 G C 0.360 175.371 174.900 0.184 0.000 1.005 20 G CA 0.026 45.237 45.100 0.186 0.000 0.713 20 G HN 0.634 nan 8.290 nan 0.000 0.515 21 Q N 0.072 119.913 119.800 0.069 0.000 2.932 21 Q HA 0.263 4.602 4.340 -0.001 0.000 0.248 21 Q C -0.477 175.515 176.000 -0.013 0.000 0.982 21 Q CA -0.598 55.201 55.803 -0.007 0.000 0.730 21 Q CB 0.811 29.502 28.738 -0.079 0.000 1.249 21 Q HN 0.257 nan 8.270 nan 0.000 0.476 22 D N 1.142 121.542 120.400 -0.000 0.000 2.319 22 D HA 0.092 4.731 4.640 -0.001 0.000 0.230 22 D C -0.307 175.987 176.300 -0.009 0.000 1.094 22 D CA 0.431 54.430 54.000 -0.001 0.000 0.856 22 D CB 0.613 41.417 40.800 0.008 0.000 0.915 22 D HN 0.200 nan 8.370 nan 0.000 0.517 23 L N 0.286 121.496 121.223 -0.022 0.000 2.455 23 L HA 0.277 4.616 4.340 -0.001 0.000 0.264 23 L C -0.483 176.368 176.870 -0.032 0.000 0.968 23 L CA -0.874 53.954 54.840 -0.020 0.000 0.827 23 L CB 1.892 43.943 42.059 -0.012 0.000 1.317 23 L HN -0.085 nan 8.230 nan 0.000 0.407 24 c N 1.923 120.510 118.600 -0.022 0.000 2.335 24 c HA 0.992 5.561 4.570 -0.001 0.000 0.363 24 c C 0.169 174.250 174.090 -0.016 0.000 1.198 24 c CA -0.664 55.650 56.329 -0.024 0.000 2.279 24 c CB 1.388 43.887 42.510 -0.017 0.000 2.334 24 c HN 0.911 nan 8.230 nan 0.000 0.559 25 R N -0.451 120.041 120.500 -0.013 0.000 2.692 25 R HA 0.701 5.040 4.340 -0.001 0.000 0.269 25 R C -1.699 174.601 176.300 -0.001 0.000 1.030 25 R CA -0.305 55.792 56.100 -0.004 0.000 0.882 25 R CB 0.167 30.466 30.300 -0.002 0.000 1.250 25 R HN 0.537 nan 8.270 nan 0.000 0.465 26 T N 1.156 115.713 114.554 0.005 0.000 2.809 26 T HA 0.542 4.891 4.350 -0.001 0.000 0.284 26 T C -0.840 173.868 174.700 0.013 0.000 0.992 26 T CA -0.711 61.393 62.100 0.008 0.000 0.957 26 T CB 1.649 70.521 68.868 0.008 0.000 0.942 26 T HN 0.561 nan 8.240 nan 0.000 0.439 27 T N 4.145 118.707 114.554 0.014 0.000 2.824 27 T HA 0.723 5.072 4.350 -0.001 0.000 0.280 27 T C -0.274 174.437 174.700 0.018 0.000 0.995 27 T CA -0.513 61.598 62.100 0.018 0.000 1.009 27 T CB 0.528 69.407 68.868 0.019 0.000 0.955 27 T HN 0.463 nan 8.240 nan 0.000 0.452 28 I N 2.198 122.780 120.570 0.021 0.000 2.656 28 I HA 0.500 4.670 4.170 -0.001 0.000 0.292 28 I C -1.005 175.124 176.117 0.020 0.000 1.144 28 I CA -1.149 60.163 61.300 0.019 0.000 1.038 28 I CB 2.411 40.421 38.000 0.016 0.000 1.244 28 I HN 0.283 nan 8.210 nan 0.000 0.420 29 V N 6.206 126.132 119.914 0.020 0.000 2.444 29 V HA 0.539 4.659 4.120 -0.001 0.000 0.294 29 V C -0.789 175.315 176.094 0.017 0.000 1.022 29 V CA -0.410 61.900 62.300 0.017 0.000 0.850 29 V CB 1.712 33.550 31.823 0.024 0.000 0.992 29 V HN 0.656 nan 8.190 nan 0.000 0.426 30 R N 5.648 126.155 120.500 0.012 0.000 2.247 30 R HA 0.543 4.883 4.340 -0.001 0.000 0.329 30 R C -1.124 175.203 176.300 0.045 0.000 1.014 30 R CA -0.464 55.656 56.100 0.034 0.000 0.907 30 R CB 0.989 31.308 30.300 0.032 0.000 1.146 30 R HN 0.558 nan 8.270 nan 0.000 0.499 31 L N 3.639 124.893 121.223 0.051 0.000 2.325 31 L HA 0.243 4.582 4.340 -0.001 0.000 0.284 31 L C -0.699 176.244 176.870 0.120 0.000 1.089 31 L CA -0.091 54.777 54.840 0.047 0.000 0.836 31 L CB 0.141 42.211 42.059 0.019 0.000 1.184 31 L HN 0.578 nan 8.230 nan 0.000 0.444 32 W N 5.528 126.792 121.300 -0.060 0.000 2.361 32 W HA 0.530 5.190 4.660 -0.001 0.000 0.314 32 W C -0.320 176.178 176.519 -0.036 0.000 1.041 32 W CA -0.549 56.770 57.345 -0.044 0.000 1.241 32 W CB 0.990 30.422 29.460 -0.045 0.000 1.279 32 W HN 0.558 nan 8.180 nan 0.000 0.436 33 E N 4.527 124.317 120.200 -0.682 0.000 2.260 33 E HA 0.165 4.514 4.350 -0.001 0.000 0.266 33 E C -0.800 175.292 176.600 -0.847 0.000 0.887 33 E CA -0.509 55.494 56.400 -0.661 0.000 0.777 33 E CB 1.092 30.611 29.700 -0.301 0.000 1.205 33 E HN 0.534 nan 8.360 nan 0.000 0.414 34 E N 2.970 122.646 120.200 -0.874 0.000 2.446 34 E HA -0.344 4.005 4.350 -0.001 0.000 0.162 34 E C 0.629 176.939 176.600 -0.484 0.000 1.797 34 E CA 0.720 56.781 56.400 -0.566 0.000 0.619 34 E CB -1.229 28.294 29.700 -0.294 0.000 1.050 34 E HN 1.046 nan 8.360 nan 0.000 0.321 35 G N 2.145 110.660 108.800 -0.475 0.000 4.610 35 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.323 35 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.323 35 G C 0.343 175.143 174.900 -0.168 0.000 1.377 35 G CA 0.470 45.510 45.100 -0.100 0.000 1.023 35 G HN 0.562 nan 8.290 nan 0.000 0.755 36 E N 1.967 122.059 120.200 -0.179 0.000 2.556 36 E HA 0.287 4.636 4.350 -0.001 0.000 0.273 36 E C 0.428 176.932 176.600 -0.161 0.000 1.123 36 E CA 1.470 57.794 56.400 -0.126 0.000 1.033 36 E CB 0.232 29.865 29.700 -0.111 0.000 1.025 36 E HN 0.690 nan 8.360 nan 0.000 0.465 37 E N 1.336 121.525 120.200 -0.018 0.000 2.388 37 E HA 0.254 4.603 4.350 -0.001 0.000 0.289 37 E C -1.718 174.910 176.600 0.047 0.000 0.944 37 E CA -0.414 56.022 56.400 0.060 0.000 0.792 37 E CB 0.808 30.663 29.700 0.258 0.000 1.239 37 E HN 0.310 nan 8.360 nan 0.000 0.412 38 L N 2.754 124.000 121.223 0.037 0.000 2.344 38 L HA 0.631 4.970 4.340 -0.001 0.000 0.272 38 L C -0.146 176.749 176.870 0.042 0.000 1.035 38 L CA -0.703 54.155 54.840 0.029 0.000 0.807 38 L CB 1.673 43.741 42.059 0.015 0.000 1.237 38 L HN 0.611 nan 8.230 nan 0.000 0.442 39 E N 2.222 122.442 120.200 0.033 0.000 2.290 39 E HA 0.485 4.834 4.350 -0.001 0.000 0.274 39 E C -1.912 174.702 176.600 0.023 0.000 0.889 39 E CA -0.648 55.771 56.400 0.031 0.000 0.760 39 E CB 1.730 31.449 29.700 0.032 0.000 1.206 39 E HN 0.394 nan 8.360 nan 0.000 0.419 40 L N 4.009 125.245 121.223 0.022 0.000 2.346 40 L HA 0.608 4.948 4.340 -0.001 0.000 0.276 40 L C -0.712 176.168 176.870 0.018 0.000 1.006 40 L CA -1.087 53.764 54.840 0.019 0.000 0.817 40 L CB 1.556 43.627 42.059 0.021 0.000 1.272 40 L HN 0.458 nan 8.230 nan 0.000 0.421 41 V N 2.405 122.328 119.914 0.015 0.000 2.588 41 V HA 0.460 4.580 4.120 -0.001 0.000 0.304 41 V C -0.372 175.729 176.094 0.012 0.000 1.042 41 V CA -0.646 61.662 62.300 0.014 0.000 0.877 41 V CB 2.556 34.386 31.823 0.012 0.000 0.996 41 V HN 0.811 nan 8.190 nan 0.000 0.425 42 E N 4.006 124.213 120.200 0.012 0.000 2.272 42 E HA 0.659 5.008 4.350 -0.001 0.000 0.269 42 E C -1.422 175.182 176.600 0.007 0.000 0.877 42 E CA -0.784 55.622 56.400 0.010 0.000 0.755 42 E CB 2.079 31.786 29.700 0.012 0.000 1.192 42 E HN 0.662 nan 8.360 nan 0.000 0.422 43 K N 1.649 122.051 120.400 0.003 0.000 2.469 43 K HA 0.607 4.926 4.320 -0.001 0.000 0.254 43 K C -1.380 175.216 176.600 -0.007 0.000 0.939 43 K CA -0.728 55.558 56.287 -0.001 0.000 0.812 43 K CB 2.142 34.641 32.500 -0.002 0.000 1.301 43 K HN 0.683 nan 8.250 nan 0.000 0.433 44 S N -0.453 115.239 115.700 -0.014 0.000 2.663 44 S HA 0.312 4.781 4.470 -0.001 0.000 0.264 44 S C -0.720 173.858 174.600 -0.038 0.000 1.112 44 S CA -1.067 57.119 58.200 -0.024 0.000 0.823 44 S CB 0.095 63.281 63.200 -0.025 0.000 1.111 44 S HN 0.632 nan 8.310 nan 0.000 0.476 45 c N 1.031 119.599 118.600 -0.053 0.000 2.580 45 c HA 0.937 5.506 4.570 -0.001 0.000 0.371 45 c C 1.022 175.034 174.090 -0.129 0.000 1.308 45 c CA 0.212 56.495 56.329 -0.075 0.000 2.428 45 c CB 0.897 43.362 42.510 -0.074 0.000 2.529 45 c HN 1.006 nan 8.230 nan 0.000 0.657 46 T N -1.025 113.429 114.554 -0.166 0.000 2.739 46 T HA 0.347 4.697 4.350 -0.001 0.000 0.303 46 T C -1.248 173.282 174.700 -0.285 0.000 1.389 46 T CA -0.552 61.387 62.100 -0.268 0.000 1.001 46 T CB 0.773 69.585 68.868 -0.093 0.000 1.436 46 T HN 0.758 nan 8.240 nan 0.000 0.500 47 H N 1.263 120.330 119.070 -0.006 0.000 2.562 47 H HA 0.303 4.858 4.556 -0.001 0.000 0.352 47 H C 1.348 176.649 175.328 -0.045 0.000 1.125 47 H CA -0.302 55.731 56.048 -0.025 0.000 1.379 47 H CB 1.146 30.878 29.762 -0.050 0.000 1.464 47 H HN 0.536 nan 8.280 nan 0.000 0.563 48 S N 1.591 117.319 115.700 0.047 0.000 2.372 48 S HA -0.201 4.269 4.470 -0.001 0.000 0.227 48 S C 1.647 176.252 174.600 0.008 0.000 1.044 48 S CA 1.443 59.648 58.200 0.008 0.000 1.050 48 S CB -0.147 63.044 63.200 -0.015 0.000 0.901 48 S HN 0.630 nan 8.310 nan 0.000 0.447 49 E N 0.688 120.885 120.200 -0.005 0.000 2.333 49 E HA -0.106 4.244 4.350 -0.001 0.000 0.200 49 E C 0.047 176.658 176.600 0.019 0.000 1.010 49 E CA 0.548 56.950 56.400 0.002 0.000 0.841 49 E CB 0.007 29.698 29.700 -0.015 0.000 0.757 49 E HN 0.254 nan 8.360 nan 0.000 0.508 50 K N 1.813 122.233 120.400 0.033 0.000 2.448 50 K HA 0.029 4.348 4.320 -0.001 0.000 0.278 50 K C 0.465 177.081 176.600 0.026 0.000 1.009 50 K CA 0.312 56.620 56.287 0.034 0.000 0.995 50 K CB 0.782 33.310 32.500 0.045 0.000 0.917 50 K HN 0.106 nan 8.250 nan 0.000 0.481 51 T N -0.822 113.750 114.554 0.030 0.000 2.910 51 T HA 0.407 4.756 4.350 -0.001 0.000 0.287 51 T C -0.004 174.726 174.700 0.049 0.000 1.050 51 T CA -1.036 61.087 62.100 0.039 0.000 1.011 51 T CB 1.124 70.021 68.868 0.049 0.000 1.195 51 T HN 0.250 nan 8.240 nan 0.000 0.540 52 N N 1.940 120.676 118.700 0.061 0.000 2.488 52 N HA 0.443 5.182 4.740 -0.001 0.000 0.274 52 N C -0.144 175.432 175.510 0.109 0.000 1.111 52 N CA -0.451 52.638 53.050 0.065 0.000 0.974 52 N CB 0.657 39.172 38.487 0.047 0.000 1.089 52 N HN 0.722 nan 8.380 nan 0.000 0.465 53 R N -1.070 119.487 120.500 0.094 0.000 2.680 53 R HA 0.698 5.037 4.340 -0.001 0.000 0.269 53 R C -1.234 175.119 176.300 0.088 0.000 1.026 53 R CA -0.931 55.238 56.100 0.115 0.000 0.889 53 R CB 1.512 31.856 30.300 0.073 0.000 1.241 53 R HN 0.357 nan 8.270 nan 0.000 0.463 54 T N 1.479 116.093 114.554 0.100 0.000 2.933 54 T HA 0.558 4.907 4.350 -0.001 0.000 0.305 54 T C -1.739 173.005 174.700 0.073 0.000 1.092 54 T CA -0.747 61.398 62.100 0.075 0.000 1.008 54 T CB 1.523 70.430 68.868 0.066 0.000 1.102 54 T HN 0.577 nan 8.240 nan 0.000 0.469 55 L N 4.118 125.382 121.223 0.068 0.000 2.505 55 L HA 0.754 5.093 4.340 -0.001 0.000 0.266 55 L C -1.106 175.819 176.870 0.092 0.000 0.954 55 L CA -0.398 54.498 54.840 0.093 0.000 0.852 55 L CB 1.961 44.091 42.059 0.119 0.000 1.282 55 L HN 0.898 nan 8.230 nan 0.000 0.403 56 S N 3.032 118.787 115.700 0.093 0.000 2.547 56 S HA 0.773 5.242 4.470 -0.001 0.000 0.281 56 S C -1.219 173.444 174.600 0.106 0.000 1.118 56 S CA -0.620 57.590 58.200 0.015 0.000 0.947 56 S CB 1.774 64.960 63.200 -0.024 0.000 1.053 56 S HN 0.619 nan 8.310 nan 0.000 0.482 57 Y N -0.451 119.866 120.300 0.029 0.000 2.562 57 Y HA 0.740 5.289 4.550 -0.001 0.000 0.345 57 Y C -0.635 175.294 175.900 0.047 0.000 1.045 57 Y CA -1.342 56.777 58.100 0.031 0.000 1.028 57 Y CB 1.344 39.821 38.460 0.028 0.000 1.297 57 Y HN 0.869 nan 8.280 nan 0.000 0.463 58 R N 1.207 121.824 120.500 0.195 0.000 2.255 58 R HA 0.519 4.859 4.340 -0.001 0.000 0.326 58 R C -1.137 175.273 176.300 0.183 0.000 0.986 58 R CA -0.353 55.829 56.100 0.136 0.000 0.847 58 R CB 1.083 31.447 30.300 0.107 0.000 1.111 58 R HN 0.954 nan 8.270 nan 0.000 0.452 59 T N 3.580 118.227 114.554 0.155 0.000 3.377 59 T HA 0.254 4.603 4.350 -0.001 0.000 0.270 59 T C -0.218 174.537 174.700 0.092 0.000 1.586 59 T CA 0.141 62.332 62.100 0.151 0.000 1.487 59 T CB 0.724 69.703 68.868 0.184 0.000 0.994 59 T HN 0.908 nan 8.240 nan 0.000 0.689 60 G N 2.727 111.577 108.800 0.083 0.000 2.292 60 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.221 60 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.221 60 G C 0.650 175.572 174.900 0.036 0.000 0.657 60 G CA 0.174 45.308 45.100 0.056 0.000 1.036 60 G HN 0.927 nan 8.290 nan 0.000 0.309 61 L N -1.985 119.261 121.223 0.040 0.000 4.982 61 L HA -0.180 4.160 4.340 -0.001 0.000 0.402 61 L C 1.010 177.873 176.870 -0.012 0.000 0.863 61 L CA 2.112 56.957 54.840 0.008 0.000 1.876 61 L CB -1.501 40.540 42.059 -0.031 0.000 1.554 61 L HN 0.843 nan 8.230 nan 0.000 0.603 62 K N 1.189 121.604 120.400 0.025 0.000 2.259 62 K HA 0.829 5.148 4.320 -0.001 0.000 0.249 62 K C -0.873 175.778 176.600 0.085 0.000 0.942 62 K CA -0.677 55.626 56.287 0.027 0.000 0.816 62 K CB 2.100 34.600 32.500 0.001 0.000 1.155 62 K HN 0.167 nan 8.250 nan 0.000 0.428 63 I N 2.547 123.192 120.570 0.126 0.000 2.533 63 I HA 0.213 4.383 4.170 -0.001 0.000 0.290 63 I C -0.862 175.229 176.117 -0.044 0.000 1.056 63 I CA -0.814 60.521 61.300 0.059 0.000 1.057 63 I CB 2.527 40.617 38.000 0.150 0.000 1.240 63 I HN 0.618 nan 8.210 nan 0.000 0.423 64 T N 3.738 118.109 114.554 -0.304 0.000 2.771 64 T HA 0.368 4.717 4.350 -0.001 0.000 0.281 64 T C -0.256 174.244 174.700 -0.333 0.000 0.982 64 T CA -0.489 61.376 62.100 -0.392 0.000 0.978 64 T CB 1.261 69.657 68.868 -0.787 0.000 0.930 64 T HN 0.435 nan 8.240 nan 0.000 0.447 65 S N 3.362 118.972 115.700 -0.149 0.000 2.667 65 S HA 0.459 4.929 4.470 -0.001 0.000 0.304 65 S C -0.426 174.153 174.600 -0.035 0.000 1.135 65 S CA -0.653 57.497 58.200 -0.084 0.000 1.125 65 S CB 0.127 63.294 63.200 -0.055 0.000 0.996 65 S HN 0.449 nan 8.310 nan 0.000 0.474 66 L N 2.814 124.033 121.223 -0.007 0.000 2.307 66 L HA 0.725 5.064 4.340 -0.001 0.000 0.282 66 L C 0.574 177.463 176.870 0.032 0.000 1.051 66 L CA -0.069 54.787 54.840 0.027 0.000 0.804 66 L CB 1.650 43.748 42.059 0.064 0.000 1.197 66 L HN 0.529 nan 8.230 nan 0.000 0.431 67 T N 1.951 116.523 114.554 0.030 0.000 2.916 67 T HA 0.548 4.897 4.350 -0.001 0.000 0.305 67 T C -1.437 173.283 174.700 0.032 0.000 1.119 67 T CA -0.557 61.563 62.100 0.033 0.000 1.008 67 T CB 1.601 70.485 68.868 0.026 0.000 1.129 67 T HN 0.712 nan 8.240 nan 0.000 0.480 68 E N 2.450 122.672 120.200 0.036 0.000 2.304 68 E HA 0.613 4.963 4.350 -0.001 0.000 0.277 68 E C -1.789 174.830 176.600 0.032 0.000 0.898 68 E CA -0.757 55.662 56.400 0.032 0.000 0.764 68 E CB 2.106 31.826 29.700 0.032 0.000 1.216 68 E HN 0.533 nan 8.360 nan 0.000 0.419 69 V N 3.873 123.802 119.914 0.025 0.000 2.588 69 V HA 0.507 4.626 4.120 -0.001 0.000 0.304 69 V C -0.317 175.786 176.094 0.016 0.000 1.042 69 V CA -0.849 61.464 62.300 0.022 0.000 0.877 69 V CB 1.602 33.436 31.823 0.019 0.000 0.996 69 V HN 0.516 nan 8.190 nan 0.000 0.425 70 V N 1.692 121.615 119.914 0.015 0.000 2.680 70 V HA 0.963 5.082 4.120 -0.001 0.000 0.309 70 V C -0.202 175.896 176.094 0.006 0.000 1.052 70 V CA -0.670 61.635 62.300 0.009 0.000 0.908 70 V CB 1.245 33.074 31.823 0.011 0.000 1.001 70 V HN 1.163 nan 8.190 nan 0.000 0.431 71 c N 0.984 119.585 118.600 0.001 0.000 3.213 71 c HA 1.010 5.579 4.570 -0.001 0.000 0.319 71 c C 0.627 174.715 174.090 -0.003 0.000 1.386 71 c CA 0.031 56.360 56.329 -0.000 0.000 1.494 71 c CB 1.279 43.788 42.510 -0.001 0.000 1.905 71 c HN 1.571 nan 8.230 nan 0.000 0.456 72 G N 0.459 109.257 108.800 -0.003 0.000 4.885 72 G HA2 0.566 4.525 3.960 -0.001 0.000 0.263 72 G HA3 0.566 4.525 3.960 -0.001 0.000 0.263 72 G C -0.845 174.053 174.900 -0.004 0.000 1.168 72 G CA -0.090 45.008 45.100 -0.004 0.000 0.906 72 G HN 0.685 nan 8.290 nan 0.000 0.575 73 L N -0.450 120.771 121.223 -0.005 0.000 2.376 73 L HA 0.455 4.794 4.340 -0.001 0.000 0.258 73 L C -0.838 176.029 176.870 -0.005 0.000 1.013 73 L CA -1.361 53.476 54.840 -0.004 0.000 0.822 73 L CB 2.239 44.296 42.059 -0.004 0.000 1.388 73 L HN -0.045 nan 8.230 nan 0.000 0.413 74 D N 2.778 123.175 120.400 -0.005 0.000 2.581 74 D HA 0.056 4.695 4.640 -0.001 0.000 0.238 74 D C 1.011 177.308 176.300 -0.005 0.000 1.145 74 D CA 0.712 54.709 54.000 -0.005 0.000 0.866 74 D CB 0.625 41.423 40.800 -0.005 0.000 1.151 74 D HN 0.492 nan 8.370 nan 0.000 0.500 75 L N 1.308 122.528 121.223 -0.006 0.000 4.312 75 L HA -0.369 3.970 4.340 -0.001 0.000 0.427 75 L C 2.084 178.951 176.870 -0.005 0.000 1.149 75 L CA 0.460 55.297 54.840 -0.006 0.000 0.978 75 L CB -2.335 39.721 42.059 -0.005 0.000 1.963 75 L HN 0.668 nan 8.230 nan 0.000 0.970 76 c N -2.586 116.011 118.600 -0.005 0.000 2.434 76 c HA -0.103 4.467 4.570 -0.001 0.000 0.298 76 c C 1.756 175.844 174.090 -0.003 0.000 1.495 76 c CA 0.963 57.289 56.329 -0.004 0.000 1.756 76 c CB -1.653 40.855 42.510 -0.004 0.000 1.647 76 c HN 0.726 nan 8.230 nan 0.000 0.579 77 N N 0.140 118.837 118.700 -0.004 0.000 2.370 77 N HA -0.009 4.730 4.740 -0.001 0.000 0.198 77 N C 1.836 177.344 175.510 -0.002 0.000 1.156 77 N CA -0.054 52.994 53.050 -0.003 0.000 0.839 77 N CB -0.143 38.340 38.487 -0.006 0.000 0.989 77 N HN 0.756 nan 8.380 nan 0.000 0.468 78 Q N -0.274 119.525 119.800 -0.002 0.000 2.394 78 Q HA 0.120 4.460 4.340 -0.001 0.000 0.218 78 Q C 0.856 176.855 176.000 -0.001 0.000 0.907 78 Q CA -0.052 55.750 55.803 -0.002 0.000 0.919 78 Q CB 0.263 29.000 28.738 -0.003 0.000 1.051 78 Q HN 0.276 nan 8.270 nan 0.000 0.538 79 G N 0.805 109.604 108.800 -0.002 0.000 3.026 79 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.232 79 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.232 79 G C -0.025 174.874 174.900 -0.001 0.000 1.241 79 G CA 0.589 45.688 45.100 -0.002 0.000 0.858 79 G HN 0.569 nan 8.290 nan 0.000 0.592 80 N N -2.417 116.282 118.700 -0.002 0.000 2.532 80 N HA -0.097 4.642 4.740 -0.001 0.000 0.324 80 N C 0.573 176.082 175.510 -0.003 0.000 0.609 80 N CA 0.418 53.468 53.050 -0.001 0.000 1.102 80 N CB -0.172 38.315 38.487 0.000 0.000 2.059 80 N HN 0.685 nan 8.380 nan 0.000 1.570 81 S N 0.023 115.721 115.700 -0.004 0.000 2.222 81 S HA 0.558 5.028 4.470 -0.001 0.000 0.173 81 S C 0.356 174.951 174.600 -0.008 0.000 1.466 81 S CA -0.176 58.021 58.200 -0.006 0.000 1.184 81 S CB 0.609 63.806 63.200 -0.005 0.000 1.168 81 S HN 0.434 nan 8.310 nan 0.000 0.475 82 G N 1.197 109.991 108.800 -0.010 0.000 2.958 82 G HA2 0.389 4.349 3.960 -0.001 0.000 0.225 82 G HA3 0.389 4.349 3.960 -0.001 0.000 0.225 82 G C 0.153 175.042 174.900 -0.018 0.000 1.036 82 G CA -0.833 44.259 45.100 -0.013 0.000 0.880 82 G HN 0.601 nan 8.290 nan 0.000 0.557 83 R N -1.329 119.161 120.500 -0.017 0.000 0.993 83 R HA -0.072 4.268 4.340 -0.001 0.000 0.431 83 R C 0.382 176.666 176.300 -0.028 0.000 1.365 83 R CA 0.190 56.276 56.100 -0.023 0.000 1.251 83 R CB -1.071 29.212 30.300 -0.029 0.000 3.538 83 R HN 0.558 nan 8.270 nan 0.000 0.512 84 A N 2.007 124.808 122.820 -0.031 0.000 3.699 84 A HA 0.696 5.015 4.320 -0.001 0.000 0.167 84 A C -0.227 177.308 177.584 -0.080 0.000 1.780 84 A CA -0.053 51.962 52.037 -0.036 0.000 1.483 84 A CB 0.506 19.500 19.000 -0.010 0.000 1.720 84 A HN 0.324 nan 8.150 nan 0.000 0.671 85 V N 1.420 121.264 119.914 -0.116 0.000 2.311 85 V HA 0.300 4.419 4.120 -0.001 0.000 0.275 85 V C -0.257 175.588 176.094 -0.417 0.000 1.022 85 V CA -0.309 61.814 62.300 -0.295 0.000 0.830 85 V CB 0.463 32.048 31.823 -0.396 0.000 1.012 85 V HN 0.637 nan 8.190 nan 0.000 0.452 86 T N 6.005 120.376 114.554 -0.305 0.000 2.775 86 T HA 0.305 4.654 4.350 -0.001 0.000 0.281 86 T C -0.186 174.362 174.700 -0.254 0.000 0.908 86 T CA 0.378 62.360 62.100 -0.196 0.000 1.123 86 T CB -0.508 68.299 68.868 -0.102 0.000 0.879 86 T HN 0.398 nan 8.240 nan 0.000 0.547 87 Y N 1.451 121.766 120.300 0.026 0.000 2.326 87 Y HA 0.488 5.037 4.550 -0.001 0.000 0.324 87 Y C 1.010 176.960 175.900 0.084 0.000 1.291 87 Y CA -0.632 57.495 58.100 0.045 0.000 1.348 87 Y CB 1.179 39.677 38.460 0.064 0.000 1.294 87 Y HN 0.509 nan 8.280 nan 0.000 0.525 88 S N 1.898 117.746 115.700 0.247 0.000 2.545 88 S HA 0.489 4.958 4.470 -0.001 0.000 0.259 88 S C -1.330 173.248 174.600 -0.036 0.000 1.092 88 S CA -0.893 57.408 58.200 0.168 0.000 1.054 88 S CB 0.253 63.513 63.200 0.100 0.000 1.146 88 S HN 0.707 nan 8.310 nan 0.000 0.447 89 R N 1.674 121.926 120.500 -0.413 0.000 2.828 89 R HA 0.540 4.879 4.340 -0.001 0.000 0.264 89 R C 1.386 177.369 176.300 -0.528 0.000 1.022 89 R CA -0.290 55.437 56.100 -0.621 0.000 1.021 89 R CB 1.329 31.054 30.300 -0.958 0.000 1.163 89 R HN 0.702 nan 8.270 nan 0.000 0.494 90 S N 1.050 116.570 115.700 -0.301 0.000 2.388 90 S HA 0.010 4.480 4.470 -0.001 0.000 0.223 90 S C 0.699 175.213 174.600 -0.143 0.000 1.034 90 S CA 0.337 58.446 58.200 -0.151 0.000 0.963 90 S CB 0.211 63.360 63.200 -0.086 0.000 0.827 90 S HN 0.501 nan 8.310 nan 0.000 0.481 91 R N 0.782 121.162 120.500 -0.200 0.000 2.513 91 R HA 0.360 4.699 4.340 -0.001 0.000 0.283 91 R C -1.583 174.645 176.300 -0.120 0.000 1.535 91 R CA -0.449 55.595 56.100 -0.094 0.000 1.315 91 R CB 0.613 30.889 30.300 -0.041 0.000 1.163 91 R HN 0.336 nan 8.270 nan 0.000 0.573 92 Y N 1.292 121.586 120.300 -0.009 0.000 2.578 92 Y HA -0.039 4.510 4.550 -0.001 0.000 0.339 92 Y C 0.899 176.789 175.900 -0.015 0.000 1.231 92 Y CA -0.318 57.771 58.100 -0.018 0.000 1.461 92 Y CB 0.390 38.838 38.460 -0.020 0.000 1.323 92 Y HN 0.383 nan 8.280 nan 0.000 0.590 93 L N 4.379 125.680 121.223 0.130 0.000 2.410 93 L HA 0.167 4.507 4.340 -0.001 0.000 0.273 93 L C -0.173 176.742 176.870 0.074 0.000 1.152 93 L CA -0.280 54.604 54.840 0.073 0.000 0.855 93 L CB 0.130 42.215 42.059 0.044 0.000 1.129 93 L HN 0.712 nan 8.230 nan 0.000 0.463 94 E N 4.549 124.782 120.200 0.056 0.000 2.166 94 E HA 0.557 4.906 4.350 -0.001 0.000 0.275 94 E C -1.097 175.523 176.600 0.033 0.000 0.941 94 E CA -0.908 55.519 56.400 0.044 0.000 0.784 94 E CB 1.137 30.863 29.700 0.043 0.000 1.115 94 E HN 0.558 nan 8.360 nan 0.000 0.399 95 c N 2.871 121.487 118.600 0.027 0.000 2.771 95 c HA 0.553 5.122 4.570 -0.001 0.000 0.333 95 c C 0.092 174.189 174.090 0.012 0.000 1.267 95 c CA -0.984 55.357 56.329 0.019 0.000 1.721 95 c CB 0.746 43.268 42.510 0.020 0.000 2.222 95 c HN 0.742 nan 8.230 nan 0.000 0.485 96 I N 1.736 122.300 120.570 -0.011 0.000 2.612 96 I HA 0.502 4.671 4.170 -0.001 0.000 0.295 96 I C 0.421 176.509 176.117 -0.049 0.000 1.011 96 I CA 0.803 62.080 61.300 -0.039 0.000 1.326 96 I CB 1.069 39.000 38.000 -0.115 0.000 1.427 96 I HN 0.709 nan 8.210 nan 0.000 0.537 97 S N 3.885 119.566 115.700 -0.032 0.000 2.541 97 S HA 0.841 5.311 4.470 -0.001 0.000 0.271 97 S C -0.882 173.739 174.600 0.034 0.000 1.133 97 S CA -0.345 57.863 58.200 0.013 0.000 0.876 97 S CB 1.296 64.538 63.200 0.070 0.000 1.105 97 S HN 0.970 nan 8.310 nan 0.000 0.470 98 c N 0.966 119.599 118.600 0.056 0.000 3.165 98 c HA 0.960 5.529 4.570 -0.001 0.000 0.345 98 c C -0.120 174.001 174.090 0.052 0.000 1.367 98 c CA -0.151 56.231 56.329 0.088 0.000 1.205 98 c CB 0.514 43.083 42.510 0.097 0.000 1.447 98 c HN 1.293 nan 8.230 nan 0.000 0.451 99 G N 0.119 108.954 108.800 0.058 0.000 2.690 99 G HA2 0.595 4.554 3.960 -0.001 0.000 0.291 99 G HA3 0.595 4.554 3.960 -0.001 0.000 0.291 99 G C 0.131 175.044 174.900 0.022 0.000 1.403 99 G CA 0.242 45.322 45.100 -0.034 0.000 0.864 99 G HN 1.097 nan 8.290 nan 0.000 0.480 100 S N -0.182 115.519 115.700 0.003 0.000 2.428 100 S HA -0.097 4.373 4.470 -0.001 0.000 0.230 100 S C 2.797 177.423 174.600 0.043 0.000 1.014 100 S CA 1.453 59.679 58.200 0.043 0.000 0.957 100 S CB -0.212 63.012 63.200 0.039 0.000 0.784 100 S HN 0.924 nan 8.310 nan 0.000 0.499 101 S N 3.328 119.055 115.700 0.045 0.000 2.389 101 S HA -0.258 4.211 4.470 -0.001 0.000 0.229 101 S C 1.312 175.947 174.600 0.058 0.000 1.048 101 S CA 1.800 60.038 58.200 0.063 0.000 1.117 101 S CB -0.909 62.352 63.200 0.102 0.000 1.020 101 S HN 0.724 nan 8.310 nan 0.000 0.430 102 D N 0.662 121.101 120.400 0.065 0.000 2.395 102 D HA 0.203 4.842 4.640 -0.001 0.000 0.226 102 D C 0.657 176.984 176.300 0.044 0.000 1.146 102 D CA -0.168 53.862 54.000 0.052 0.000 0.830 102 D CB -0.763 40.070 40.800 0.055 0.000 0.958 102 D HN 0.491 nan 8.370 nan 0.000 0.501 103 M N 0.326 119.953 119.600 0.044 0.000 2.545 103 M HA -0.303 4.176 4.480 -0.001 0.000 0.192 103 M C 1.165 177.487 176.300 0.037 0.000 0.512 103 M CA 0.888 56.211 55.300 0.037 0.000 0.508 103 M CB -1.569 31.046 32.600 0.025 0.000 1.844 103 M HN 0.351 nan 8.290 nan 0.000 0.756 104 S N -1.821 113.912 115.700 0.055 0.000 2.382 104 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 104 S C 1.062 175.718 174.600 0.094 0.000 1.027 104 S CA 0.914 59.155 58.200 0.068 0.000 0.991 104 S CB -0.239 63.017 63.200 0.093 0.000 0.823 104 S HN 0.686 nan 8.310 nan 0.000 0.469 111 Q N 0.609 120.517 119.800 0.180 0.000 2.544 111 Q HA 0.412 4.752 4.340 -0.001 0.000 0.194 111 Q C -0.139 175.914 176.000 0.087 0.000 1.104 111 Q CA -0.311 55.558 55.803 0.110 0.000 1.131 111 Q CB 0.802 29.596 28.738 0.094 0.000 1.210 111 Q HN 0.467 nan 8.270 nan 0.000 0.639 112 S N -0.459 115.280 115.700 0.065 0.000 2.568 112 S HA 0.693 5.162 4.470 -0.001 0.000 0.293 112 S C -1.880 172.743 174.600 0.038 0.000 1.089 112 S CA -0.667 57.561 58.200 0.048 0.000 0.945 112 S CB 0.955 64.181 63.200 0.043 0.000 1.077 112 S HN 0.354 nan 8.310 nan 0.000 0.485 113 L N 3.518 124.758 121.223 0.028 0.000 2.470 113 L HA 0.510 4.849 4.340 -0.001 0.000 0.268 113 L C -1.144 175.728 176.870 0.005 0.000 0.964 113 L CA -0.219 54.631 54.840 0.016 0.000 0.839 113 L CB 2.093 44.168 42.059 0.025 0.000 1.276 113 L HN 0.603 nan 8.230 nan 0.000 0.403 114 Q N 3.645 123.431 119.800 -0.024 0.000 2.295 114 Q HA 0.287 4.626 4.340 -0.001 0.000 0.259 114 Q C -0.805 175.160 176.000 -0.057 0.000 0.976 114 Q CA -0.226 55.552 55.803 -0.042 0.000 0.923 114 Q CB 1.203 29.863 28.738 -0.130 0.000 1.185 114 Q HN 0.675 nan 8.270 nan 0.000 0.410 115 c N 3.518 122.120 118.600 0.002 0.000 2.482 115 c HA 0.187 4.757 4.570 -0.001 0.000 0.378 115 c C 1.598 175.697 174.090 0.015 0.000 1.284 115 c CA -0.768 55.563 56.329 0.004 0.000 1.826 115 c CB -0.416 42.112 42.510 0.031 0.000 2.473 115 c HN 0.803 nan 8.230 nan 0.000 0.562 116 R N 1.182 121.651 120.500 -0.052 0.000 2.339 116 R HA 0.093 4.432 4.340 -0.001 0.000 0.199 116 R C 0.209 176.541 176.300 0.052 0.000 1.018 116 R CA 0.604 56.680 56.100 -0.040 0.000 1.036 116 R CB -0.373 29.863 30.300 -0.106 0.000 0.899 116 R HN 0.525 nan 8.270 nan 0.000 0.473 117 S N 0.432 116.104 115.700 -0.047 0.000 2.570 117 S HA 0.406 4.876 4.470 -0.001 0.000 0.286 117 S C -2.349 172.090 174.600 -0.268 0.000 1.099 117 S CA -1.378 56.640 58.200 -0.303 0.000 0.913 117 S CB 2.504 65.511 63.200 -0.321 0.000 1.085 117 S HN 0.020 nan 8.310 nan 0.000 0.480 118 P HA 0.016 nan 4.420 nan 0.000 0.230 118 P C 0.629 177.820 177.300 -0.182 0.000 1.168 118 P CA 0.666 63.620 63.100 -0.243 0.000 0.793 118 P CB 0.086 31.639 31.700 -0.245 0.000 0.851 119 E N 0.091 120.153 120.200 -0.230 0.000 2.358 119 E HA -0.044 4.305 4.350 -0.001 0.000 0.195 119 E C 0.513 177.070 176.600 -0.072 0.000 1.010 119 E CA 0.336 56.615 56.400 -0.201 0.000 0.856 119 E CB -1.095 28.401 29.700 -0.341 0.000 0.795 119 E HN 0.325 nan 8.360 nan 0.000 0.504 120 E N 1.043 121.223 120.200 -0.034 0.000 2.415 120 E HA 0.101 4.450 4.350 -0.001 0.000 0.262 120 E C -0.016 176.632 176.600 0.079 0.000 1.038 120 E CA 0.285 56.722 56.400 0.063 0.000 0.921 120 E CB 0.517 30.230 29.700 0.022 0.000 0.950 120 E HN 0.270 nan 8.360 nan 0.000 0.438 121 Q N 0.442 120.305 119.800 0.105 0.000 2.668 121 Q HA 0.393 4.733 4.340 -0.001 0.000 0.298 121 Q C -1.039 174.990 176.000 0.049 0.000 1.071 121 Q CA -0.924 54.923 55.803 0.074 0.000 0.789 121 Q CB 1.799 30.588 28.738 0.084 0.000 1.497 121 Q HN 0.527 nan 8.270 nan 0.000 0.460 122 c N 1.468 120.090 118.600 0.036 0.000 2.536 122 c HA 0.566 5.136 4.570 -0.001 0.000 0.396 122 c C -0.138 173.964 174.090 0.021 0.000 1.279 122 c CA -0.415 55.930 56.329 0.027 0.000 2.148 122 c CB -0.845 41.679 42.510 0.023 0.000 2.584 122 c HN 0.456 nan 8.230 nan 0.000 0.579 123 L N 2.828 124.062 121.223 0.020 0.000 2.370 123 L HA 0.555 4.894 4.340 -0.001 0.000 0.266 123 L C -0.682 176.197 176.870 0.015 0.000 1.002 123 L CA -0.177 54.671 54.840 0.014 0.000 0.818 123 L CB 1.758 43.825 42.059 0.013 0.000 1.325 123 L HN 0.565 nan 8.230 nan 0.000 0.418 124 D N 2.022 122.439 120.400 0.028 0.000 2.542 124 D HA 0.401 5.040 4.640 -0.001 0.000 0.252 124 D C -1.506 174.827 176.300 0.055 0.000 1.222 124 D CA -0.166 53.863 54.000 0.048 0.000 0.895 124 D CB 2.285 43.138 40.800 0.088 0.000 1.207 124 D HN 0.095 nan 8.370 nan 0.000 0.558 125 V N 4.041 123.963 119.914 0.013 0.000 2.350 125 V HA 0.363 4.483 4.120 -0.001 0.000 0.285 125 V C 0.238 176.295 176.094 -0.062 0.000 1.014 125 V CA -0.782 61.504 62.300 -0.024 0.000 0.831 125 V CB 1.711 33.500 31.823 -0.056 0.000 1.000 125 V HN 0.342 nan 8.190 nan 0.000 0.433 126 V N 4.320 124.177 119.914 -0.095 0.000 2.427 126 V HA 0.609 4.728 4.120 -0.001 0.000 0.286 126 V C 0.200 176.061 176.094 -0.389 0.000 1.034 126 V CA -0.069 62.071 62.300 -0.267 0.000 0.893 126 V CB 2.080 33.707 31.823 -0.327 0.000 0.982 126 V HN 0.955 nan 8.190 nan 0.000 0.452 127 T N 4.393 118.704 114.554 -0.405 0.000 3.066 127 T HA 0.358 4.707 4.350 -0.001 0.000 0.318 127 T C -0.903 173.635 174.700 -0.271 0.000 0.979 127 T CA -0.357 61.465 62.100 -0.462 0.000 1.025 127 T CB 0.249 68.937 68.868 -0.300 0.000 1.002 127 T HN 0.785 nan 8.240 nan 0.000 0.453 128 H N 2.302 121.148 119.070 -0.374 0.000 2.547 128 H HA 0.201 4.756 4.556 -0.001 0.000 0.342 128 H C -0.045 175.345 175.328 0.103 0.000 1.048 128 H CA -0.791 55.216 56.048 -0.069 0.000 1.204 128 H CB 1.036 30.836 29.762 0.064 0.000 1.493 128 H HN 0.952 nan 8.280 nan 0.000 0.511 129 W N 5.899 127.086 121.300 -0.188 0.000 5.538 129 W HA -0.226 4.434 4.660 -0.001 0.000 0.377 129 W C -2.094 174.390 176.519 -0.059 0.000 1.406 129 W CA 0.197 57.432 57.345 -0.183 0.000 0.940 129 W CB -1.052 28.180 29.460 -0.379 0.000 2.536 129 W HN 0.399 nan 8.180 nan 0.000 1.504 130 I N 2.721 123.208 120.570 -0.138 0.000 2.497 130 I HA 0.248 4.417 4.170 -0.001 0.000 0.284 130 I C 0.568 176.625 176.117 -0.101 0.000 1.060 130 I CA 0.014 61.187 61.300 -0.211 0.000 1.071 130 I CB 1.162 39.121 38.000 -0.068 0.000 1.216 130 I HN 0.349 nan 8.210 nan 0.000 0.442 138 P HA 0.294 nan 4.420 nan 0.000 0.275 138 P C -1.592 175.738 177.300 0.049 0.000 1.266 138 P CA -0.302 62.825 63.100 0.044 0.000 0.793 138 P CB 0.411 32.134 31.700 0.038 0.000 1.074 139 K N 0.567 120.996 120.400 0.050 0.000 2.557 139 K HA 0.195 4.514 4.320 -0.001 0.000 0.257 139 K C -1.239 175.385 176.600 0.040 0.000 0.933 139 K CA -0.640 55.678 56.287 0.053 0.000 0.820 139 K CB 2.084 34.629 32.500 0.075 0.000 1.330 139 K HN 0.443 nan 8.250 nan 0.000 0.432 140 D N 1.694 122.109 120.400 0.024 0.000 2.361 140 D HA 0.060 4.699 4.640 -0.001 0.000 0.239 140 D C -0.617 175.674 176.300 -0.014 0.000 1.200 140 D CA 0.459 54.460 54.000 0.002 0.000 0.915 140 D CB 1.026 41.815 40.800 -0.017 0.000 1.170 140 D HN 0.445 nan 8.370 nan 0.000 0.444 141 D N 0.722 121.092 120.400 -0.049 0.000 2.313 141 D HA 0.060 4.699 4.640 -0.001 0.000 0.247 141 D C 1.026 177.254 176.300 -0.119 0.000 1.094 141 D CA -0.258 53.698 54.000 -0.073 0.000 0.925 141 D CB 1.264 41.991 40.800 -0.122 0.000 1.188 141 D HN 0.270 nan 8.370 nan 0.000 0.430 142 R N 0.813 121.241 120.500 -0.120 0.000 2.070 142 R HA -0.065 4.275 4.340 -0.001 0.000 0.233 142 R C 0.273 176.273 176.300 -0.501 0.000 1.137 142 R CA 1.596 57.533 56.100 -0.272 0.000 0.945 142 R CB 0.058 30.230 30.300 -0.214 0.000 0.845 142 R HN 0.516 nan 8.270 nan 0.000 0.430 143 H N -1.312 117.703 119.070 -0.092 0.000 2.690 143 H HA 0.492 5.047 4.556 -0.001 0.000 0.368 143 H C -1.281 173.955 175.328 -0.153 0.000 1.150 143 H CA -0.941 55.047 56.048 -0.099 0.000 1.174 143 H CB 1.775 31.499 29.762 -0.063 0.000 1.684 143 H HN 0.005 nan 8.280 nan 0.000 0.538 144 L N 2.094 123.292 121.223 -0.043 0.000 2.526 144 L HA 0.388 4.727 4.340 -0.001 0.000 0.263 144 L C -0.921 175.897 176.870 -0.087 0.000 0.943 144 L CA -0.205 54.523 54.840 -0.187 0.000 0.859 144 L CB 2.025 43.904 42.059 -0.299 0.000 1.313 144 L HN 0.574 nan 8.230 nan 0.000 0.406 145 R N 2.107 122.567 120.500 -0.067 0.000 2.574 145 R HA 0.892 5.231 4.340 -0.001 0.000 0.288 145 R C -0.515 175.808 176.300 0.039 0.000 1.004 145 R CA -0.505 55.580 56.100 -0.026 0.000 0.895 145 R CB 2.319 32.567 30.300 -0.086 0.000 1.191 145 R HN 0.854 nan 8.270 nan 0.000 0.444 146 G N 0.832 109.660 108.800 0.047 0.000 2.392 146 G HA2 0.226 4.186 3.960 -0.001 0.000 0.260 146 G HA3 0.226 4.186 3.960 -0.001 0.000 0.260 146 G C -1.427 173.509 174.900 0.059 0.000 1.226 146 G CA -0.514 44.634 45.100 0.079 0.000 0.913 146 G HN 0.596 nan 8.290 nan 0.000 0.483 147 c N -0.026 118.613 118.600 0.064 0.000 2.397 147 c HA 1.060 5.629 4.570 -0.001 0.000 0.343 147 c C 0.886 175.011 174.090 0.059 0.000 1.188 147 c CA 0.905 57.263 56.329 0.049 0.000 1.992 147 c CB 0.489 43.018 42.510 0.032 0.000 2.358 147 c HN 1.931 nan 8.230 nan 0.000 0.518 148 G N 0.615 109.453 108.800 0.064 0.000 2.341 148 G HA2 0.390 4.349 3.960 -0.001 0.000 0.293 148 G HA3 0.390 4.349 3.960 -0.001 0.000 0.293 148 G C -2.268 172.711 174.900 0.133 0.000 1.298 148 G CA -0.523 44.627 45.100 0.084 0.000 0.868 148 G HN 0.675 nan 8.290 nan 0.000 0.540 149 Y N -0.061 120.238 120.300 -0.002 0.000 2.354 149 Y HA 0.787 5.336 4.550 -0.001 0.000 0.330 149 Y C -0.687 175.210 175.900 -0.004 0.000 1.011 149 Y CA -0.815 57.280 58.100 -0.008 0.000 1.099 149 Y CB 1.500 39.950 38.460 -0.016 0.000 1.179 149 Y HN 0.628 nan 8.280 nan 0.000 0.442 150 L N 7.489 128.420 121.223 -0.485 0.000 2.415 150 L HA 0.517 4.857 4.340 -0.001 0.000 0.256 150 L C -1.882 174.746 176.870 -0.403 0.000 1.010 150 L CA -2.261 52.401 54.840 -0.296 0.000 0.826 150 L CB 2.238 44.199 42.059 -0.163 0.000 1.405 150 L HN 0.397 nan 8.230 nan 0.000 0.410 151 P HA -0.278 nan 4.420 nan 0.000 0.214 151 P C 1.381 178.565 177.300 -0.194 0.000 0.989 151 P CA 2.245 65.249 63.100 -0.160 0.000 1.008 151 P CB -0.034 31.616 31.700 -0.082 0.000 0.747 152 G N -1.254 107.449 108.800 -0.161 0.000 2.562 152 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.223 152 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.223 152 G C 0.355 175.155 174.900 -0.168 0.000 1.102 152 G CA 0.738 45.752 45.100 -0.145 0.000 0.742 152 G HN 0.381 nan 8.290 nan 0.000 0.587 153 c N 2.045 120.478 118.600 -0.277 0.000 2.596 153 c HA 0.350 4.920 4.570 -0.001 0.000 0.414 153 c C -1.128 172.891 174.090 -0.118 0.000 1.396 153 c CA -1.271 54.900 56.329 -0.265 0.000 1.698 153 c CB 0.526 42.698 42.510 -0.563 0.000 2.572 153 c HN 0.372 nan 8.230 nan 0.000 0.604 154 P HA 0.776 nan 4.420 nan 0.000 0.289 154 P C 0.184 177.468 177.300 -0.028 0.000 1.300 154 P CA 0.432 63.519 63.100 -0.021 0.000 0.828 154 P CB 1.019 32.737 31.700 0.029 0.000 1.235 155 G N -0.581 108.208 108.800 -0.018 0.000 2.416 155 G HA2 0.301 4.260 3.960 -0.001 0.000 0.203 155 G HA3 0.301 4.260 3.960 -0.001 0.000 0.203 155 G C -0.997 173.881 174.900 -0.037 0.000 1.227 155 G CA -0.033 45.060 45.100 -0.012 0.000 1.041 155 G HN 1.136 nan 8.290 nan 0.000 0.546 156 S N -0.533 115.132 115.700 -0.057 0.000 2.537 156 S HA 0.772 5.241 4.470 -0.001 0.000 0.270 156 S C -0.894 173.550 174.600 -0.260 0.000 1.142 156 S CA 0.225 58.331 58.200 -0.156 0.000 0.870 156 S CB 1.979 65.167 63.200 -0.020 0.000 1.112 156 S HN 2.256 nan 8.310 nan 0.000 0.466 157 N N 0.012 118.406 118.700 -0.510 0.000 2.357 157 N HA 0.867 5.607 4.740 -0.001 0.000 0.284 157 N C -0.484 174.622 175.510 -0.673 0.000 1.236 157 N CA -0.689 52.117 53.050 -0.407 0.000 0.774 157 N CB 1.652 40.033 38.487 -0.178 0.000 1.534 157 N HN 1.032 nan 8.380 nan 0.000 0.478 158 G N -0.963 107.744 108.800 -0.155 0.000 2.704 158 G HA2 0.646 4.605 3.960 -0.001 0.000 0.293 158 G HA3 0.646 4.605 3.960 -0.001 0.000 0.293 158 G C -2.246 172.924 174.900 0.449 0.000 1.421 158 G CA -0.780 44.446 45.100 0.211 0.000 0.870 158 G HN 0.605 nan 8.290 nan 0.000 0.492 159 F N 1.861 122.059 119.950 0.414 0.000 2.665 159 F HA 0.735 5.262 4.527 -0.001 0.000 0.308 159 F C -1.403 174.761 175.800 0.606 0.000 1.112 159 F CA -0.669 57.583 58.000 0.420 0.000 0.972 159 F CB 2.166 41.358 39.000 0.320 0.000 1.295 159 F HN 0.886 nan 8.300 nan 0.000 0.440 160 H N 3.676 122.284 119.070 -0.769 0.000 3.123 160 H HA 0.487 5.042 4.556 -0.001 0.000 0.346 160 H C -1.937 173.016 175.328 -0.626 0.000 1.138 160 H CA -0.703 55.115 56.048 -0.384 0.000 1.273 160 H CB 1.478 31.245 29.762 0.009 0.000 1.926 160 H HN 0.797 nan 8.280 nan 0.000 0.524 161 N N 1.409 119.863 118.700 -0.410 0.000 3.600 161 N HA 0.028 4.768 4.740 -0.001 0.000 0.348 161 N C 1.151 176.626 175.510 -0.059 0.000 1.649 161 N CA 0.101 52.954 53.050 -0.329 0.000 0.710 161 N CB 0.257 38.642 38.487 -0.169 0.000 2.380 161 N HN 0.679 nan 8.380 nan 0.000 0.631 162 Q N -0.995 118.811 119.800 0.010 0.000 2.167 162 Q HA 0.004 4.343 4.340 -0.001 0.000 0.202 162 Q C -0.354 175.771 176.000 0.209 0.000 0.970 162 Q CA 1.756 57.649 55.803 0.150 0.000 0.855 162 Q CB -0.219 28.668 28.738 0.248 0.000 0.911 162 Q HN 0.499 nan 8.270 nan 0.000 0.438 163 D N -0.098 120.414 120.400 0.186 0.000 2.392 163 D HA 0.119 4.759 4.640 -0.001 0.000 0.206 163 D C -0.007 176.372 176.300 0.132 0.000 1.046 163 D CA 0.635 54.741 54.000 0.177 0.000 0.865 163 D CB 1.132 41.955 40.800 0.038 0.000 0.969 163 D HN 0.165 nan 8.370 nan 0.000 0.509 164 T N -0.872 113.808 114.554 0.209 0.000 2.843 164 T HA 0.506 4.855 4.350 -0.001 0.000 0.302 164 T C -2.213 172.717 174.700 0.384 0.000 1.232 164 T CA -0.675 61.572 62.100 0.244 0.000 1.009 164 T CB 1.211 70.254 68.868 0.290 0.000 1.254 164 T HN -0.159 nan 8.240 nan 0.000 0.504 165 F N 3.480 123.526 119.950 0.159 0.000 2.585 165 F HA 0.580 5.107 4.527 -0.001 0.000 0.319 165 F C -1.395 174.448 175.800 0.071 0.000 1.165 165 F CA -0.854 57.266 58.000 0.200 0.000 0.949 165 F CB 1.231 40.341 39.000 0.184 0.000 1.218 165 F HN 0.646 nan 8.300 nan 0.000 0.453 166 H N 6.332 125.357 119.070 -0.075 0.000 2.589 166 H HA 0.490 5.046 4.556 -0.001 0.000 0.351 166 H C -1.751 173.454 175.328 -0.206 0.000 1.074 166 H CA -0.528 55.389 56.048 -0.218 0.000 1.203 166 H CB 2.459 32.197 29.762 -0.042 0.000 1.558 166 H HN 0.664 nan 8.280 nan 0.000 0.522 167 F N 3.091 122.812 119.950 -0.383 0.000 2.596 167 F HA 0.331 4.858 4.527 -0.001 0.000 0.311 167 F C -1.781 173.951 175.800 -0.113 0.000 1.116 167 F CA -0.865 57.016 58.000 -0.198 0.000 0.957 167 F CB 1.575 40.431 39.000 -0.240 0.000 1.250 167 F HN 0.346 nan 8.300 nan 0.000 0.444 168 L N 6.217 127.201 121.223 -0.398 0.000 2.406 168 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 168 L C -1.572 175.152 176.870 -0.243 0.000 0.980 168 L CA -0.398 54.320 54.840 -0.202 0.000 0.831 168 L CB 1.545 43.492 42.059 -0.186 0.000 1.253 168 L HN 0.606 nan 8.230 nan 0.000 0.406 169 K N 5.074 125.476 120.400 0.003 0.000 2.274 169 K HA 0.615 4.934 4.320 -0.001 0.000 0.262 169 K C -1.760 174.846 176.600 0.010 0.000 0.961 169 K CA -0.486 55.833 56.287 0.054 0.000 0.833 169 K CB 1.393 34.021 32.500 0.214 0.000 1.102 169 K HN 0.757 nan 8.250 nan 0.000 0.436 170 c N 5.614 124.203 118.600 -0.018 0.000 2.396 170 c HA 0.732 5.302 4.570 -0.001 0.000 0.321 170 c C -0.937 173.152 174.090 -0.001 0.000 1.233 170 c CA -0.415 55.898 56.329 -0.028 0.000 1.440 170 c CB -0.245 42.212 42.510 -0.087 0.000 2.110 170 c HN 0.959 nan 8.230 nan 0.000 0.473 171 c N 6.536 125.146 118.600 0.017 0.000 3.082 171 c HA 0.527 5.096 4.570 -0.001 0.000 0.324 171 c C 0.619 174.729 174.090 0.033 0.000 1.210 171 c CA -0.325 56.021 56.329 0.028 0.000 1.366 171 c CB 1.531 44.060 42.510 0.032 0.000 1.756 171 c HN 1.015 nan 8.230 nan 0.000 0.485 172 Q N 2.270 122.090 119.800 0.034 0.000 2.402 172 Q HA 0.175 4.514 4.340 -0.001 0.000 0.206 172 Q C 0.551 176.566 176.000 0.025 0.000 0.919 172 Q CA 0.545 56.367 55.803 0.031 0.000 0.923 172 Q CB -0.172 28.583 28.738 0.030 0.000 1.048 172 Q HN 0.741 nan 8.270 nan 0.000 0.515 173 T N 2.425 116.994 114.554 0.024 0.000 2.900 173 T HA 0.077 4.427 4.350 -0.001 0.000 0.307 173 T C -0.026 174.687 174.700 0.022 0.000 1.065 173 T CA -0.078 62.035 62.100 0.021 0.000 1.105 173 T CB 1.153 70.034 68.868 0.022 0.000 0.979 173 T HN 0.157 nan 8.240 nan 0.000 0.544 174 T N 4.300 118.867 114.554 0.021 0.000 2.908 174 T HA 0.034 4.383 4.350 -0.001 0.000 0.301 174 T C 0.955 175.669 174.700 0.023 0.000 1.019 174 T CA 0.193 62.307 62.100 0.024 0.000 1.152 174 T CB -0.025 68.857 68.868 0.023 0.000 0.966 174 T HN 0.600 nan 8.240 nan 0.000 0.540 175 K N 0.332 120.747 120.400 0.024 0.000 2.960 175 K HA -0.252 4.068 4.320 -0.001 0.000 0.259 175 K C 1.623 178.234 176.600 0.018 0.000 1.025 175 K CA 0.735 57.035 56.287 0.020 0.000 0.756 175 K CB -2.394 30.121 32.500 0.025 0.000 1.221 175 K HN 0.932 nan 8.250 nan 0.000 0.483 176 c N 0.043 118.655 118.600 0.020 0.000 2.472 176 c HA 0.006 4.575 4.570 -0.001 0.000 0.278 176 c C 1.807 175.910 174.090 0.021 0.000 1.447 176 c CA 0.558 56.900 56.329 0.022 0.000 1.773 176 c CB -0.797 41.729 42.510 0.026 0.000 1.793 176 c HN 0.594 nan 8.230 nan 0.000 0.544 177 N N 2.012 120.718 118.700 0.012 0.000 2.322 177 N HA -0.026 4.714 4.740 -0.001 0.000 0.194 177 N C 0.294 175.792 175.510 -0.020 0.000 1.126 177 N CA 0.171 53.224 53.050 0.004 0.000 0.845 177 N CB -0.670 37.817 38.487 -0.000 0.000 0.976 177 N HN 0.897 nan 8.380 nan 0.000 0.475 178 E N -0.329 119.863 120.200 -0.013 0.000 2.392 178 E HA 0.513 4.862 4.350 -0.001 0.000 0.256 178 E C 0.343 176.953 176.600 0.016 0.000 1.145 178 E CA -0.497 55.897 56.400 -0.010 0.000 0.929 178 E CB 0.831 30.546 29.700 0.024 0.000 0.998 178 E HN 0.192 nan 8.360 nan 0.000 0.442 179 G N 0.750 109.579 108.800 0.048 0.000 2.353 179 G HA2 0.054 4.013 3.960 -0.001 0.000 0.424 179 G HA3 0.054 4.013 3.960 -0.001 0.000 0.424 179 G C -2.863 172.073 174.900 0.060 0.000 1.320 179 G CA -0.590 44.538 45.100 0.046 0.000 0.995 179 G HN 0.639 nan 8.290 nan 0.000 0.580 180 P HA 0.462 nan 4.420 nan 0.000 0.275 180 P C 0.428 177.720 177.300 -0.013 0.000 1.227 180 P CA -0.466 62.642 63.100 0.013 0.000 0.781 180 P CB 0.606 32.299 31.700 -0.012 0.000 0.906 181 I N 2.615 123.160 120.570 -0.041 0.000 2.821 181 I HA -0.107 4.063 4.170 -0.001 0.000 0.294 181 I C 1.147 177.199 176.117 -0.109 0.000 1.210 181 I CA 0.180 61.392 61.300 -0.147 0.000 1.430 181 I CB -0.794 37.032 38.000 -0.291 0.000 1.356 181 I HN 0.389 nan 8.210 nan 0.000 0.563 182 L N 7.085 128.283 121.223 -0.043 0.000 2.363 182 L HA 0.167 4.506 4.340 -0.001 0.000 0.286 182 L C 0.296 177.269 176.870 0.171 0.000 1.106 182 L CA -0.183 54.677 54.840 0.034 0.000 0.859 182 L CB 0.101 42.177 42.059 0.029 0.000 1.223 182 L HN 0.566 nan 8.230 nan 0.000 0.446 183 E N 3.899 124.141 120.200 0.070 0.000 2.214 183 E HA 0.094 4.443 4.350 -0.001 0.000 0.274 183 E C 0.740 177.295 176.600 -0.075 0.000 0.977 183 E CA -0.526 55.930 56.400 0.094 0.000 0.827 183 E CB 2.509 32.228 29.700 0.032 0.000 1.130 183 E HN 0.638 nan 8.360 nan 0.000 0.394 184 L N 2.101 123.199 121.223 -0.208 0.000 1.971 184 L HA -0.208 4.131 4.340 -0.001 0.000 0.215 184 L C 1.949 178.619 176.870 -0.333 0.000 1.072 184 L CA 1.826 56.309 54.840 -0.595 0.000 0.758 184 L CB -0.182 41.517 42.059 -0.600 0.000 0.889 184 L HN 0.663 nan 8.230 nan 0.000 0.433 185 E N -0.742 119.354 120.200 -0.172 0.000 2.526 185 E HA -0.208 4.142 4.350 -0.001 0.000 0.205 185 E C 0.233 176.771 176.600 -0.103 0.000 1.104 185 E CA 0.690 57.023 56.400 -0.112 0.000 0.899 185 E CB -0.355 29.311 29.700 -0.056 0.000 0.838 185 E HN 0.555 nan 8.360 nan 0.000 0.564 186 N N 0.399 119.024 118.700 -0.126 0.000 2.197 186 N HA 0.225 4.964 4.740 -0.001 0.000 0.228 186 N C -0.495 174.943 175.510 -0.120 0.000 1.212 186 N CA -0.057 52.932 53.050 -0.100 0.000 0.883 186 N CB 0.768 39.208 38.487 -0.079 0.000 1.107 186 N HN 0.146 nan 8.380 nan 0.000 0.519 187 L N 2.241 123.365 121.223 -0.165 0.000 2.307 187 L HA 0.471 4.810 4.340 -0.001 0.000 0.282 187 L C -2.037 174.758 176.870 -0.126 0.000 1.051 187 L CA -1.639 53.099 54.840 -0.170 0.000 0.804 187 L CB 1.383 43.284 42.059 -0.264 0.000 1.197 187 L HN -0.135 nan 8.230 nan 0.000 0.431 188 P HA 0.099 nan 4.420 nan 0.000 0.282 188 P C -1.226 176.039 177.300 -0.057 0.000 1.249 188 P CA -0.727 62.334 63.100 -0.064 0.000 0.806 188 P CB 0.736 32.409 31.700 -0.045 0.000 0.984 189 Q N 2.203 121.977 119.800 -0.043 0.000 2.520 189 Q HA -0.150 4.189 4.340 -0.001 0.000 0.320 189 Q C 1.094 177.084 176.000 -0.017 0.000 1.104 189 Q CA 0.664 56.450 55.803 -0.027 0.000 1.062 189 Q CB -0.373 28.354 28.738 -0.019 0.000 1.005 189 Q HN 0.493 nan 8.270 nan 0.000 0.390 190 N N 2.258 120.953 118.700 -0.009 0.000 2.364 190 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 190 N C 1.188 176.704 175.510 0.010 0.000 1.022 190 N CA 1.536 54.589 53.050 0.005 0.000 0.883 190 N CB 0.095 38.597 38.487 0.024 0.000 0.965 190 N HN 0.817 nan 8.380 nan 0.000 0.438 191 G N -0.711 108.092 108.800 0.006 0.000 2.225 191 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.254 191 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.254 191 G C 0.316 175.220 174.900 0.006 0.000 0.988 191 G CA 0.524 45.626 45.100 0.005 0.000 0.625 191 G HN 0.652 nan 8.290 nan 0.000 0.527 192 R N 0.950 121.457 120.500 0.012 0.000 2.536 192 R HA 0.730 5.069 4.340 -0.001 0.000 0.279 192 R C -0.106 176.191 176.300 -0.005 0.000 1.001 192 R CA -0.292 55.815 56.100 0.010 0.000 1.027 192 R CB 0.646 30.960 30.300 0.025 0.000 1.096 192 R HN 0.361 nan 8.270 nan 0.000 0.502 193 Q N 2.091 121.876 119.800 -0.025 0.000 2.356 193 Q HA 0.539 4.878 4.340 -0.001 0.000 0.270 193 Q C -1.265 174.677 176.000 -0.097 0.000 1.058 193 Q CA -0.908 54.852 55.803 -0.073 0.000 0.802 193 Q CB 2.322 31.002 28.738 -0.096 0.000 1.303 193 Q HN 0.626 nan 8.270 nan 0.000 0.444 194 c N 0.769 119.280 118.600 -0.148 0.000 3.236 194 c HA 0.538 5.107 4.570 -0.001 0.000 0.312 194 c C -0.911 173.032 174.090 -0.245 0.000 1.374 194 c CA -0.965 55.293 56.329 -0.120 0.000 1.455 194 c CB 1.051 43.536 42.510 -0.040 0.000 1.834 194 c HN 0.790 nan 8.230 nan 0.000 0.460 195 Y N 0.584 120.806 120.300 -0.130 0.000 2.316 195 Y HA 0.505 5.054 4.550 -0.001 0.000 0.324 195 Y C 0.837 176.584 175.900 -0.255 0.000 1.267 195 Y CA 0.431 58.407 58.100 -0.207 0.000 1.311 195 Y CB 1.041 39.374 38.460 -0.213 0.000 1.267 195 Y HN 0.625 nan 8.280 nan 0.000 0.516 196 S N 1.530 117.079 115.700 -0.252 0.000 2.557 196 S HA 0.818 5.288 4.470 -0.001 0.000 0.291 196 S C -1.003 173.377 174.600 -0.367 0.000 1.116 196 S CA -0.373 57.619 58.200 -0.346 0.000 0.992 196 S CB 0.114 63.004 63.200 -0.518 0.000 1.028 196 S HN 0.960 nan 8.310 nan 0.000 0.484 197 c N 3.023 121.513 118.600 -0.184 0.000 3.211 197 c HA 0.825 5.394 4.570 -0.001 0.000 0.350 197 c C -1.429 172.599 174.090 -0.104 0.000 1.413 197 c CA -0.762 55.483 56.329 -0.140 0.000 1.203 197 c CB 0.492 42.922 42.510 -0.133 0.000 1.506 197 c HN 0.981 nan 8.230 nan 0.000 0.448 198 K N -0.136 120.193 120.400 -0.119 0.000 2.395 198 K HA 0.681 5.000 4.320 -0.001 0.000 0.272 198 K C 0.273 176.749 176.600 -0.207 0.000 0.984 198 K CA 0.015 56.180 56.287 -0.204 0.000 0.816 198 K CB 1.203 33.689 32.500 -0.023 0.000 1.504 198 K HN 2.411 nan 8.250 nan 0.000 0.375 199 G N 0.922 109.615 108.800 -0.178 0.000 2.633 199 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.263 199 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.263 199 G C -0.691 174.199 174.900 -0.017 0.000 1.310 199 G CA -0.138 44.993 45.100 0.052 0.000 0.914 199 G HN 0.526 nan 8.290 nan 0.000 0.569 200 Q N -0.200 119.649 119.800 0.082 0.000 2.474 200 Q HA 0.350 4.689 4.340 -0.001 0.000 0.256 200 Q C 1.801 177.817 176.000 0.027 0.000 1.048 200 Q CA 0.321 56.160 55.803 0.061 0.000 0.922 200 Q CB 0.779 29.561 28.738 0.075 0.000 1.288 200 Q HN 0.850 nan 8.270 nan 0.000 0.484 201 S N 1.017 116.720 115.700 0.006 0.000 2.523 201 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 201 S C 1.676 176.302 174.600 0.044 0.000 1.062 201 S CA 2.208 60.407 58.200 -0.002 0.000 1.207 201 S CB -0.650 62.544 63.200 -0.010 0.000 1.151 201 S HN 0.879 nan 8.310 nan 0.000 0.408 202 T N -1.805 112.806 114.554 0.094 0.000 3.163 202 T HA 0.095 4.445 4.350 -0.001 0.000 0.260 202 T C 0.077 174.967 174.700 0.316 0.000 1.156 202 T CA 0.680 62.883 62.100 0.171 0.000 1.072 202 T CB -0.503 68.477 68.868 0.186 0.000 0.937 202 T HN 0.542 nan 8.240 nan 0.000 0.528 203 H N -0.032 119.036 119.070 -0.004 0.000 2.348 203 H HA 0.562 5.118 4.556 -0.001 0.000 0.232 203 H C 1.062 176.393 175.328 0.004 0.000 1.419 203 H CA -0.534 55.517 56.048 0.005 0.000 1.416 203 H CB 0.621 30.389 29.762 0.011 0.000 1.510 203 H HN 0.328 nan 8.280 nan 0.000 0.507 204 G N -0.364 108.474 108.800 0.063 0.000 2.421 204 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.188 204 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.188 204 G C 0.646 175.542 174.900 -0.008 0.000 1.001 204 G CA 0.168 45.287 45.100 0.031 0.000 0.693 204 G HN 0.501 nan 8.290 nan 0.000 0.479 205 c N 3.126 121.716 118.600 -0.016 0.000 3.144 205 c HA 0.669 5.239 4.570 -0.001 0.000 0.253 205 c C 1.307 175.378 174.090 -0.032 0.000 2.010 205 c CA -0.159 56.139 56.329 -0.051 0.000 1.698 205 c CB -1.060 41.391 42.510 -0.098 0.000 3.346 205 c HN 0.858 nan 8.230 nan 0.000 0.449 206 S N -0.054 115.642 115.700 -0.007 0.000 2.600 206 S HA 0.169 4.638 4.470 -0.001 0.000 0.265 206 S C 1.373 175.971 174.600 -0.004 0.000 1.325 206 S CA 0.514 58.715 58.200 0.002 0.000 1.002 206 S CB 1.054 64.259 63.200 0.010 0.000 0.921 206 S HN 0.409 nan 8.310 nan 0.000 0.554 207 S N 0.787 116.492 115.700 0.008 0.000 2.402 207 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 207 S C 0.961 175.579 174.600 0.030 0.000 1.030 207 S CA 1.623 59.837 58.200 0.024 0.000 1.003 207 S CB -0.747 62.486 63.200 0.055 0.000 0.813 207 S HN 0.866 nan 8.310 nan 0.000 0.477 208 E N 0.499 120.723 120.200 0.039 0.000 2.723 208 E HA 0.342 4.691 4.350 -0.001 0.000 0.219 208 E C 0.108 176.756 176.600 0.079 0.000 1.060 208 E CA -0.169 56.267 56.400 0.061 0.000 1.291 208 E CB -0.402 29.328 29.700 0.050 0.000 1.265 208 E HN 0.604 nan 8.360 nan 0.000 0.438 209 E N -0.313 119.940 120.200 0.088 0.000 2.712 209 E HA 0.047 4.396 4.350 -0.001 0.000 0.221 209 E C -0.332 176.357 176.600 0.149 0.000 0.943 209 E CA 0.218 56.695 56.400 0.128 0.000 1.259 209 E CB 1.051 30.793 29.700 0.070 0.000 1.167 209 E HN 0.278 nan 8.360 nan 0.000 0.569 210 T N -0.632 113.974 114.554 0.086 0.000 2.823 210 T HA 0.665 5.015 4.350 -0.001 0.000 0.279 210 T C -0.417 174.386 174.700 0.171 0.000 0.998 210 T CA -0.785 61.293 62.100 -0.036 0.000 0.994 210 T CB 0.814 69.631 68.868 -0.086 0.000 0.960 210 T HN 0.078 nan 8.240 nan 0.000 0.448 211 F N 0.597 120.647 119.950 0.168 0.000 2.650 211 F HA 0.736 5.263 4.527 -0.001 0.000 0.320 211 F C -1.196 174.484 175.800 -0.199 0.000 1.091 211 F CA -1.968 56.068 58.000 0.059 0.000 0.962 211 F CB 1.033 40.032 39.000 -0.001 0.000 1.363 211 F HN 0.472 nan 8.300 nan 0.000 0.482 212 L N 2.515 123.604 121.223 -0.222 0.000 2.367 212 L HA 0.384 4.723 4.340 -0.001 0.000 0.275 212 L C -0.483 176.338 176.870 -0.081 0.000 1.129 212 L CA -0.420 54.152 54.840 -0.447 0.000 0.839 212 L CB 1.123 42.918 42.059 -0.441 0.000 1.133 212 L HN 0.584 nan 8.230 nan 0.000 0.453 213 I N 2.502 122.985 120.570 -0.144 0.000 2.648 213 I HA 0.247 4.417 4.170 -0.001 0.000 0.304 213 I C -0.413 175.663 176.117 -0.068 0.000 1.009 213 I CA -0.244 61.031 61.300 -0.041 0.000 1.114 213 I CB 1.705 39.643 38.000 -0.102 0.000 1.293 213 I HN 0.452 nan 8.210 nan 0.000 0.449 214 D N 6.576 126.968 120.400 -0.014 0.000 2.339 214 D HA 0.179 4.818 4.640 -0.001 0.000 0.241 214 D C -0.187 176.145 176.300 0.053 0.000 1.183 214 D CA -0.133 53.866 54.000 -0.001 0.000 0.859 214 D CB 0.788 41.591 40.800 0.005 0.000 1.067 214 D HN 0.471 nan 8.370 nan 0.000 0.484 215 c N 2.641 121.277 118.600 0.060 0.000 2.745 215 c HA 0.265 4.835 4.570 -0.001 0.000 0.387 215 c C 1.147 175.310 174.090 0.121 0.000 1.312 215 c CA -0.498 55.947 56.329 0.193 0.000 2.204 215 c CB 0.111 42.708 42.510 0.146 0.000 2.686 215 c HN 0.496 nan 8.230 nan 0.000 0.705 216 R N -0.211 120.310 120.500 0.034 0.000 2.808 216 R HA 0.550 4.890 4.340 -0.001 0.000 0.272 216 R C 0.557 176.770 176.300 -0.144 0.000 0.995 216 R CA 0.301 56.316 56.100 -0.142 0.000 0.917 216 R CB 1.622 31.737 30.300 -0.309 0.000 1.217 216 R HN 1.101 nan 8.270 nan 0.000 0.471 217 G N 2.411 111.145 108.800 -0.111 0.000 2.602 217 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.306 217 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.306 217 G C -1.439 173.465 174.900 0.006 0.000 1.301 217 G CA 0.111 45.169 45.100 -0.069 0.000 0.974 217 G HN 0.525 nan 8.290 nan 0.000 0.547 218 P HA 0.044 nan 4.420 nan 0.000 0.239 218 P C 0.657 178.046 177.300 0.148 0.000 1.184 218 P CA 0.902 64.072 63.100 0.117 0.000 0.760 218 P CB -0.011 31.802 31.700 0.189 0.000 0.884 219 M N 1.444 121.127 119.600 0.139 0.000 2.365 219 M HA 0.133 4.612 4.480 -0.001 0.000 0.350 219 M C 0.698 177.084 176.300 0.142 0.000 1.274 219 M CA -0.242 55.166 55.300 0.181 0.000 1.252 219 M CB 0.277 33.024 32.600 0.245 0.000 1.297 219 M HN -0.130 nan 8.290 nan 0.000 0.438 220 N N -0.359 118.411 118.700 0.117 0.000 2.193 220 N HA 0.076 4.815 4.740 -0.001 0.000 0.210 220 N C 0.022 175.579 175.510 0.078 0.000 1.215 220 N CA -0.141 52.961 53.050 0.086 0.000 0.901 220 N CB 0.295 38.821 38.487 0.066 0.000 1.060 220 N HN 0.309 nan 8.380 nan 0.000 0.508 221 Q N 0.284 120.139 119.800 0.092 0.000 2.417 221 Q HA 0.356 4.695 4.340 -0.001 0.000 0.241 221 Q C -0.774 175.278 176.000 0.087 0.000 1.008 221 Q CA 0.012 55.865 55.803 0.084 0.000 0.901 221 Q CB 1.059 29.851 28.738 0.090 0.000 1.259 221 Q HN 0.315 nan 8.270 nan 0.000 0.489 222 c N 3.322 121.967 118.600 0.075 0.000 2.271 222 c HA 0.620 5.190 4.570 -0.001 0.000 0.323 222 c C -0.573 173.567 174.090 0.083 0.000 1.245 222 c CA -1.005 55.369 56.329 0.075 0.000 1.548 222 c CB -1.176 41.376 42.510 0.070 0.000 2.214 222 c HN 0.713 nan 8.230 nan 0.000 0.477 223 L N 3.935 125.228 121.223 0.116 0.000 2.331 223 L HA 1.006 5.346 4.340 -0.001 0.000 0.268 223 L C -0.407 176.491 176.870 0.047 0.000 1.015 223 L CA -0.402 54.490 54.840 0.087 0.000 0.807 223 L CB 1.134 43.252 42.059 0.099 0.000 1.293 223 L HN 0.419 nan 8.230 nan 0.000 0.451 224 V N 0.475 120.378 119.914 -0.019 0.000 2.888 224 V HA 0.980 5.099 4.120 -0.001 0.000 0.309 224 V C -1.068 174.950 176.094 -0.128 0.000 1.114 224 V CA 0.306 62.562 62.300 -0.074 0.000 0.940 224 V CB 1.646 33.433 31.823 -0.061 0.000 1.021 224 V HN 1.485 nan 8.190 nan 0.000 0.426 225 A N 3.800 126.500 122.820 -0.200 0.000 2.520 225 A HA 0.971 5.291 4.320 -0.001 0.000 0.298 225 A C -0.437 177.009 177.584 -0.230 0.000 1.051 225 A CA -0.035 51.862 52.037 -0.234 0.000 0.690 225 A CB 2.166 20.953 19.000 -0.354 0.000 1.281 225 A HN 1.583 nan 8.150 nan 0.000 0.402 226 T N -0.811 113.644 114.554 -0.165 0.000 2.909 226 T HA 0.944 5.293 4.350 -0.001 0.000 0.299 226 T C 0.130 174.787 174.700 -0.072 0.000 1.073 226 T CA -0.089 61.938 62.100 -0.121 0.000 0.999 226 T CB 1.811 70.625 68.868 -0.090 0.000 1.098 226 T HN 2.304 nan 8.240 nan 0.000 0.477 227 G N 0.915 109.706 108.800 -0.016 0.000 2.435 227 G HA2 0.584 4.543 3.960 -0.001 0.000 0.228 227 G HA3 0.584 4.543 3.960 -0.001 0.000 0.228 227 G C -1.078 173.860 174.900 0.063 0.000 1.198 227 G CA -0.140 44.970 45.100 0.016 0.000 0.948 227 G HN 1.360 nan 8.290 nan 0.000 0.487 228 T N -2.538 112.045 114.554 0.048 0.000 2.848 228 T HA 0.745 5.094 4.350 -0.001 0.000 0.285 228 T C -0.213 174.484 174.700 -0.006 0.000 0.995 228 T CA -0.322 61.802 62.100 0.040 0.000 0.970 228 T CB 2.503 71.375 68.868 0.008 0.000 0.976 228 T HN 0.800 nan 8.240 nan 0.000 0.441 229 H N 1.324 120.316 119.070 -0.131 0.000 4.419 229 H HA 0.679 5.234 4.556 -0.001 0.000 0.194 229 H C -0.058 175.155 175.328 -0.191 0.000 1.467 229 H CA -0.284 55.590 56.048 -0.291 0.000 1.118 229 H CB 0.964 30.242 29.762 -0.806 0.000 1.182 229 H HN 0.648 nan 8.280 nan 0.000 0.527 230 E N -0.659 119.648 120.200 0.179 0.000 2.446 230 E HA 0.173 4.522 4.350 -0.001 0.000 0.269 230 E C -1.814 174.789 176.600 0.005 0.000 0.977 230 E CA -1.537 54.920 56.400 0.096 0.000 0.854 230 E CB 0.059 29.851 29.700 0.154 0.000 1.545 230 E HN 0.366 nan 8.360 nan 0.000 0.448 231 P HA -0.079 nan 4.420 nan 0.000 0.217 231 P C 0.886 178.195 177.300 0.015 0.000 1.151 231 P CA 1.253 64.361 63.100 0.013 0.000 0.828 231 P CB 0.681 32.384 31.700 0.004 0.000 0.788 232 K N 0.196 120.602 120.400 0.010 0.000 3.134 232 K HA 0.120 4.439 4.320 -0.001 0.000 0.164 232 K C 0.646 177.255 176.600 0.014 0.000 1.133 232 K CA 0.770 57.063 56.287 0.010 0.000 1.402 232 K CB -0.168 32.335 32.500 0.004 0.000 1.945 232 K HN -0.022 nan 8.250 nan 0.000 0.482 233 Q N 0.975 120.781 119.800 0.010 0.000 3.214 233 Q HA 0.106 4.445 4.340 -0.001 0.000 0.277 233 Q C -0.972 175.033 176.000 0.008 0.000 0.737 233 Q CA -0.060 55.750 55.803 0.011 0.000 0.971 233 Q CB 1.556 30.305 28.738 0.017 0.000 1.528 233 Q HN 0.367 nan 8.270 nan 0.000 0.375 234 Q N 0.186 119.994 119.800 0.014 0.000 2.317 234 Q HA 0.351 4.690 4.340 -0.001 0.000 0.229 234 Q C -0.110 175.920 176.000 0.050 0.000 0.984 234 Q CA 0.049 55.864 55.803 0.019 0.000 0.911 234 Q CB 1.342 30.089 28.738 0.015 0.000 1.217 234 Q HN 0.236 nan 8.270 nan 0.000 0.501 235 S N 0.778 116.504 115.700 0.043 0.000 2.576 235 S HA 0.155 4.624 4.470 -0.001 0.000 0.272 235 S C -1.427 173.266 174.600 0.154 0.000 1.352 235 S CA -0.008 58.229 58.200 0.062 0.000 1.021 235 S CB 0.155 63.365 63.200 0.017 0.000 0.887 235 S HN 0.512 nan 8.310 nan 0.000 0.542 236 Y N 3.056 123.335 120.300 -0.035 0.000 2.333 236 Y HA 0.402 4.951 4.550 -0.001 0.000 0.319 236 Y C -0.730 175.120 175.900 -0.084 0.000 1.200 236 Y CA -0.681 57.393 58.100 -0.043 0.000 1.084 236 Y CB 0.939 39.404 38.460 0.008 0.000 1.268 236 Y HN 0.762 nan 8.280 nan 0.000 0.422 237 M N 6.222 125.545 119.600 -0.462 0.000 2.573 237 M HA 0.873 5.353 4.480 -0.001 0.000 0.309 237 M C -1.854 174.050 176.300 -0.659 0.000 1.202 237 M CA -0.741 54.297 55.300 -0.437 0.000 0.975 237 M CB 1.541 33.987 32.600 -0.256 0.000 1.600 237 M HN 0.498 nan 8.290 nan 0.000 0.479 238 V N 3.151 122.775 119.914 -0.483 0.000 2.817 238 V HA 0.542 4.662 4.120 -0.001 0.000 0.303 238 V C -1.106 174.853 176.094 -0.224 0.000 1.151 238 V CA -0.765 61.272 62.300 -0.439 0.000 0.929 238 V CB 2.252 33.632 31.823 -0.737 0.000 1.030 238 V HN 0.896 nan 8.190 nan 0.000 0.427 239 R N 1.983 122.438 120.500 -0.076 0.000 2.686 239 R HA 0.882 5.221 4.340 -0.001 0.000 0.286 239 R C 0.056 176.440 176.300 0.140 0.000 0.969 239 R CA -0.364 55.746 56.100 0.017 0.000 0.898 239 R CB 2.501 32.781 30.300 -0.035 0.000 1.183 239 R HN 1.006 nan 8.270 nan 0.000 0.456 240 G N 0.626 109.535 108.800 0.182 0.000 2.435 240 G HA2 0.287 4.246 3.960 -0.001 0.000 0.296 240 G HA3 0.287 4.246 3.960 -0.001 0.000 0.296 240 G C -1.515 173.353 174.900 -0.054 0.000 1.240 240 G CA -0.454 44.638 45.100 -0.014 0.000 0.872 240 G HN 0.593 nan 8.290 nan 0.000 0.480 241 c N 0.481 118.903 118.600 -0.297 0.000 2.382 241 c HA 0.984 5.553 4.570 -0.001 0.000 0.327 241 c C 0.769 174.931 174.090 0.121 0.000 1.250 241 c CA 0.476 56.765 56.329 -0.066 0.000 1.707 241 c CB 0.221 42.694 42.510 -0.063 0.000 2.272 241 c HN 1.220 nan 8.230 nan 0.000 0.506 242 A N 2.137 125.087 122.820 0.217 0.000 2.552 242 A HA 0.908 5.228 4.320 -0.001 0.000 0.288 242 A C 0.370 178.084 177.584 0.216 0.000 1.193 242 A CA 0.309 52.522 52.037 0.294 0.000 0.713 242 A CB 0.874 20.075 19.000 0.336 0.000 1.305 242 A HN 0.852 nan 8.150 nan 0.000 0.424 243 T N -2.969 111.706 114.554 0.201 0.000 3.422 243 T HA 0.539 4.888 4.350 -0.001 0.000 0.192 243 T C 0.990 175.752 174.700 0.102 0.000 0.857 243 T CA 1.066 63.254 62.100 0.147 0.000 1.400 243 T CB -0.273 68.684 68.868 0.149 0.000 1.864 243 T HN 1.771 nan 8.240 nan 0.000 0.415 244 A N 0.837 123.701 122.820 0.074 0.000 2.676 244 A HA 0.732 5.051 4.320 -0.001 0.000 0.297 244 A C 0.729 178.338 177.584 0.043 0.000 1.132 244 A CA -0.545 51.522 52.037 0.051 0.000 0.972 244 A CB -0.149 18.873 19.000 0.036 0.000 1.197 244 A HN 0.423 nan 8.150 nan 0.000 0.524 251 H N -1.026 118.013 119.070 -0.051 0.000 3.780 251 H HA 0.344 4.899 4.556 -0.001 0.000 0.266 251 H C -0.347 174.945 175.328 -0.059 0.000 1.144 251 H CA -0.144 55.871 56.048 -0.054 0.000 1.176 251 H CB 0.144 29.880 29.762 -0.043 0.000 1.690 251 H HN 0.262 nan 8.280 nan 0.000 0.835 252 L N 1.383 122.625 121.223 0.031 0.000 2.399 252 L HA 0.458 4.797 4.340 -0.001 0.000 0.257 252 L C 1.189 178.040 176.870 -0.032 0.000 1.236 252 L CA -0.003 54.833 54.840 -0.007 0.000 1.144 252 L CB 0.544 42.596 42.059 -0.011 0.000 1.379 252 L HN 0.389 nan 8.230 nan 0.000 0.414 253 G N -0.030 108.750 108.800 -0.032 0.000 2.833 253 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.214 253 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.214 253 G C 0.915 175.806 174.900 -0.014 0.000 1.075 253 G CA 0.078 45.165 45.100 -0.022 0.000 0.799 253 G HN 0.615 nan 8.290 nan 0.000 0.541 254 D N 1.531 121.904 120.400 -0.045 0.000 2.350 254 D HA 0.114 4.753 4.640 -0.001 0.000 0.216 254 D C 1.849 178.097 176.300 -0.086 0.000 0.968 254 D CA 0.723 54.687 54.000 -0.060 0.000 0.894 254 D CB -0.276 40.499 40.800 -0.043 0.000 0.909 254 D HN 0.215 nan 8.370 nan 0.000 0.520 255 A N -1.178 121.564 122.820 -0.130 0.000 2.346 255 A HA 0.370 4.689 4.320 -0.001 0.000 0.242 255 A C 0.249 177.421 177.584 -0.687 0.000 1.323 255 A CA -0.241 51.584 52.037 -0.352 0.000 0.940 255 A CB -0.973 17.782 19.000 -0.407 0.000 0.943 255 A HN 0.275 nan 8.150 nan 0.000 0.501 256 F N -2.734 117.077 119.950 -0.232 0.000 3.250 256 F HA 0.092 4.618 4.527 -0.001 0.000 0.380 256 F C 1.037 176.680 175.800 -0.263 0.000 1.184 256 F CA 0.305 58.214 58.000 -0.152 0.000 0.890 256 F CB -0.171 38.764 39.000 -0.108 0.000 1.634 256 F HN 0.101 nan 8.300 nan 0.000 0.499 257 S N 1.787 117.417 115.700 -0.117 0.000 3.410 257 S HA -0.242 4.227 4.470 -0.001 0.000 0.369 257 S C -0.029 174.340 174.600 -0.383 0.000 0.961 257 S CA 0.571 58.621 58.200 -0.250 0.000 1.248 257 S CB -0.932 62.091 63.200 -0.294 0.000 0.914 257 S HN 0.331 nan 8.310 nan 0.000 0.497 258 M N 2.961 122.444 119.600 -0.194 0.000 2.364 258 M HA 0.435 4.914 4.480 -0.001 0.000 0.334 258 M C 0.349 176.546 176.300 -0.171 0.000 1.107 258 M CA -0.545 54.660 55.300 -0.158 0.000 0.988 258 M CB 1.495 34.077 32.600 -0.031 0.000 1.673 258 M HN 0.559 nan 8.290 nan 0.000 0.441 259 N N 0.208 118.789 118.700 -0.198 0.000 2.890 259 N HA 0.392 5.131 4.740 -0.001 0.000 0.317 259 N C -0.810 174.653 175.510 -0.079 0.000 1.355 259 N CA -0.855 52.050 53.050 -0.242 0.000 0.803 259 N CB 0.579 38.709 38.487 -0.595 0.000 1.465 259 N HN 0.723 nan 8.380 nan 0.000 0.591 260 H N -0.714 118.277 119.070 -0.132 0.000 2.445 260 H HA -0.165 4.390 4.556 -0.001 0.000 0.322 260 H C -0.612 174.672 175.328 -0.073 0.000 1.053 260 H CA 0.439 56.445 56.048 -0.070 0.000 1.109 260 H CB -1.234 28.501 29.762 -0.045 0.000 1.546 260 H HN 0.463 nan 8.280 nan 0.000 0.397 261 I N 1.613 122.157 120.570 -0.043 0.000 2.392 261 I HA 0.333 4.502 4.170 -0.001 0.000 0.295 261 I C -0.580 175.481 176.117 -0.093 0.000 0.985 261 I CA -0.800 60.456 61.300 -0.074 0.000 1.221 261 I CB 1.149 39.082 38.000 -0.112 0.000 1.366 261 I HN 0.253 nan 8.210 nan 0.000 0.467 262 D N 7.232 127.575 120.400 -0.096 0.000 2.346 262 D HA 0.290 4.929 4.640 -0.001 0.000 0.255 262 D C -0.246 175.984 176.300 -0.117 0.000 1.276 262 D CA -0.395 53.543 54.000 -0.103 0.000 0.941 262 D CB 0.748 41.507 40.800 -0.068 0.000 1.199 262 D HN 0.282 nan 8.370 nan 0.000 0.537 263 V N 0.760 120.588 119.914 -0.143 0.000 3.611 263 V HA 0.615 4.734 4.120 -0.001 0.000 0.296 263 V C 0.738 176.775 176.094 -0.094 0.000 1.091 263 V CA -0.206 62.013 62.300 -0.134 0.000 1.103 263 V CB 1.192 32.926 31.823 -0.147 0.000 1.157 263 V HN 0.789 nan 8.190 nan 0.000 0.471 264 S N -0.405 115.254 115.700 -0.069 0.000 2.583 264 S HA 0.436 4.905 4.470 -0.001 0.000 0.294 264 S C -1.275 173.318 174.600 -0.011 0.000 1.121 264 S CA -0.650 57.527 58.200 -0.038 0.000 0.910 264 S CB 0.697 63.874 63.200 -0.038 0.000 1.102 264 S HN 0.830 nan 8.310 nan 0.000 0.451 265 C N 3.208 122.511 119.300 0.005 0.000 2.802 265 C HA 0.974 5.433 4.460 -0.001 0.000 0.307 265 C C -0.171 174.836 174.990 0.028 0.000 1.222 265 C CA -0.627 58.408 59.018 0.028 0.000 1.580 265 C CB 0.470 28.234 27.740 0.040 0.000 2.119 265 C HN 1.245 nan 8.230 nan 0.000 0.479 266 c N -0.009 118.614 118.600 0.038 0.000 3.082 266 c HA 0.790 5.359 4.570 -0.001 0.000 0.324 266 c C 0.356 174.472 174.090 0.044 0.000 1.210 266 c CA -0.399 55.952 56.329 0.037 0.000 1.366 266 c CB 0.622 43.154 42.510 0.035 0.000 1.756 266 c HN 0.968 nan 8.230 nan 0.000 0.485 267 T N -1.477 113.101 114.554 0.040 0.000 3.221 267 T HA 0.357 4.706 4.350 -0.001 0.000 0.246 267 T C -0.312 174.411 174.700 0.039 0.000 0.952 267 T CA -0.163 61.961 62.100 0.041 0.000 0.994 267 T CB -0.452 68.438 68.868 0.038 0.000 1.127 267 T HN 0.898 nan 8.240 nan 0.000 0.549 268 K N 0.825 121.251 120.400 0.043 0.000 2.443 268 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 268 K C -0.583 176.047 176.600 0.050 0.000 0.933 268 K CA -0.544 55.769 56.287 0.043 0.000 0.792 268 K CB 1.785 34.311 32.500 0.043 0.000 1.185 268 K HN 0.109 nan 8.250 nan 0.000 0.425 269 S N 1.426 117.151 115.700 0.041 0.000 2.575 269 S HA 0.136 4.606 4.470 -0.001 0.000 0.295 269 S C 1.076 175.717 174.600 0.068 0.000 1.267 269 S CA 1.276 59.497 58.200 0.035 0.000 1.074 269 S CB 0.464 63.673 63.200 0.015 0.000 0.829 269 S HN 0.955 nan 8.310 nan 0.000 0.497 270 G N 1.544 110.393 108.800 0.081 0.000 2.189 270 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.267 270 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.267 270 G C 1.168 176.236 174.900 0.280 0.000 0.975 270 G CA 0.531 45.778 45.100 0.244 0.000 0.644 270 G HN 1.282 nan 8.290 nan 0.000 0.537 271 c N 0.627 119.323 118.600 0.160 0.000 2.409 271 c HA 0.030 4.599 4.570 -0.001 0.000 0.284 271 c C 1.840 175.998 174.090 0.113 0.000 1.354 271 c CA 1.059 57.460 56.329 0.120 0.000 1.787 271 c CB -1.021 41.535 42.510 0.076 0.000 1.900 271 c HN 0.814 nan 8.230 nan 0.000 0.520 272 N N -0.101 118.683 118.700 0.140 0.000 2.455 272 N HA 0.014 4.754 4.740 -0.001 0.000 0.258 272 N C -0.039 175.481 175.510 0.018 0.000 1.158 272 N CA -0.169 52.931 53.050 0.084 0.000 0.893 272 N CB -1.025 37.509 38.487 0.079 0.000 1.173 272 N HN 0.641 nan 8.380 nan 0.000 0.503 273 H N 2.389 121.368 119.070 -0.153 0.000 2.815 273 H HA 0.099 4.654 4.556 -0.001 0.000 0.350 273 H C -1.311 173.855 175.328 -0.269 0.000 1.080 273 H CA -1.200 54.597 56.048 -0.418 0.000 1.433 273 H CB 1.476 31.056 29.762 -0.304 0.000 1.432 273 H HN 0.091 nan 8.280 nan 0.000 0.592 274 P HA -0.138 nan 4.420 nan 0.000 0.218 274 P C 0.729 178.019 177.300 -0.017 0.000 1.148 274 P CA 1.085 64.194 63.100 0.014 0.000 0.822 274 P CB 0.543 32.238 31.700 -0.009 0.000 0.784 275 D N 0.000 120.348 120.400 -0.088 0.000 2.144 275 D HA -0.052 4.588 4.640 -0.001 0.000 0.200 275 D C 1.483 177.660 176.300 -0.206 0.000 0.978 275 D CA 0.770 54.610 54.000 -0.267 0.000 0.833 275 D CB -0.704 39.777 40.800 -0.532 0.000 0.961 275 D HN 0.213 nan 8.370 nan 0.000 0.470 276 L N 1.303 122.419 121.223 -0.178 0.000 2.855 276 L HA 0.099 4.438 4.340 -0.001 0.000 0.245 276 L C -0.101 176.739 176.870 -0.050 0.000 1.276 276 L CA -0.394 54.393 54.840 -0.088 0.000 1.118 276 L CB -1.346 40.691 42.059 -0.035 0.000 1.444 276 L HN 0.140 nan 8.230 nan 0.000 0.440 277 D N 0.000 120.365 120.400 -0.059 0.000 6.856 277 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 277 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 277 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683