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 1ic1_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTSVSPSKVI LPRGGSVLVT cSTScDQPKL LGIETPLPKK ELLLPGNNRK DATA SEQUENCE VYELSNVQED SQPMcYSNcP DGQSTAKTFL TVYWTPERVE LAPLPSWQPV DATA SEQUENCE GKNLTLRcQV EGGAPRANLT VVLLRGEKEL KREPAVGEPA EVTTTVLVRR DATA SEQUENCE DHHGANFScR TELDLRPQGL ELFENTSAPY QLQTFVLPAT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.011 176.000 0.018 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 T N 1.095 115.662 114.554 0.021 0.000 2.926 2 T HA 0.582 4.927 4.350 -0.008 0.000 0.307 2 T C -0.103 174.607 174.700 0.016 0.000 1.059 2 T CA -0.107 62.002 62.100 0.016 0.000 1.122 2 T CB 0.370 69.252 68.868 0.023 0.000 0.972 2 T HN 0.461 nan 8.240 nan 0.000 0.545 3 S N 0.650 116.356 115.700 0.010 0.000 2.550 3 S HA 0.672 5.137 4.470 -0.008 0.000 0.270 3 S C -1.150 173.454 174.600 0.008 0.000 1.145 3 S CA -0.843 57.364 58.200 0.013 0.000 0.852 3 S CB 2.041 65.250 63.200 0.015 0.000 1.119 3 S HN 0.738 nan 8.310 nan 0.000 0.465 4 V N 1.586 121.506 119.914 0.010 0.000 2.925 4 V HA 0.961 5.075 4.120 -0.008 0.000 0.311 4 V C -1.285 174.819 176.094 0.017 0.000 1.104 4 V CA -0.231 62.074 62.300 0.008 0.000 0.954 4 V CB 2.064 33.881 31.823 -0.010 0.000 1.022 4 V HN 1.152 nan 8.190 nan 0.000 0.427 5 S N 7.428 123.139 115.700 0.019 0.000 2.572 5 S HA 0.746 5.211 4.470 -0.008 0.000 0.274 5 S C -3.036 171.581 174.600 0.027 0.000 1.150 5 S CA -0.966 57.249 58.200 0.025 0.000 0.944 5 S CB 2.443 65.656 63.200 0.022 0.000 1.071 5 S HN 0.814 nan 8.310 nan 0.000 0.479 6 P HA 0.365 nan 4.420 nan 0.000 0.279 6 P C 0.130 177.459 177.300 0.049 0.000 1.282 6 P CA -0.582 62.545 63.100 0.044 0.000 0.788 6 P CB 0.843 32.574 31.700 0.052 0.000 1.139 7 S N -2.348 113.397 115.700 0.075 0.000 2.505 7 S HA 0.126 4.591 4.470 -0.008 0.000 0.216 7 S C 0.702 175.419 174.600 0.195 0.000 1.018 7 S CA 0.207 58.473 58.200 0.110 0.000 0.911 7 S CB 0.221 63.500 63.200 0.131 0.000 0.818 7 S HN 0.387 nan 8.310 nan 0.000 0.497 8 K N 1.678 122.175 120.400 0.162 0.000 2.468 8 K HA 0.622 4.937 4.320 -0.008 0.000 0.252 8 K C -2.060 174.617 176.600 0.130 0.000 0.932 8 K CA -0.487 55.915 56.287 0.191 0.000 0.794 8 K CB 2.358 34.949 32.500 0.151 0.000 1.241 8 K HN 0.023 nan 8.250 nan 0.000 0.428 9 V N 4.495 124.491 119.914 0.137 0.000 2.733 9 V HA 0.453 4.568 4.120 -0.008 0.000 0.306 9 V C -0.653 175.525 176.094 0.140 0.000 1.084 9 V CA -1.054 61.316 62.300 0.117 0.000 0.905 9 V CB 2.050 33.932 31.823 0.098 0.000 1.010 9 V HN 0.647 nan 8.190 nan 0.000 0.424 10 I N 6.707 127.364 120.570 0.146 0.000 2.362 10 I HA 0.701 4.866 4.170 -0.008 0.000 0.289 10 I C -1.143 175.158 176.117 0.307 0.000 0.994 10 I CA -0.449 60.971 61.300 0.200 0.000 1.158 10 I CB 1.449 39.513 38.000 0.106 0.000 1.315 10 I HN 0.669 nan 8.210 nan 0.000 0.451 11 L N 7.202 128.657 121.223 0.386 0.000 2.465 11 L HA 0.770 5.105 4.340 -0.008 0.000 0.257 11 L C -2.982 173.844 176.870 -0.075 0.000 0.988 11 L CA -2.239 52.769 54.840 0.280 0.000 0.827 11 L CB 0.903 43.031 42.059 0.114 0.000 1.397 11 L HN 0.192 nan 8.230 nan 0.000 0.410 12 P HA 0.208 nan 4.420 nan 0.000 0.269 12 P C -0.449 176.637 177.300 -0.356 0.000 1.217 12 P CA -0.205 62.390 63.100 -0.841 0.000 0.783 12 P CB 0.425 31.796 31.700 -0.549 0.000 0.898 13 R N 1.143 121.463 120.500 -0.300 0.000 2.756 13 R HA 0.160 4.495 4.340 -0.008 0.000 0.264 13 R C 1.629 177.806 176.300 -0.205 0.000 1.026 13 R CA 1.690 57.642 56.100 -0.246 0.000 1.121 13 R CB -0.638 29.431 30.300 -0.385 0.000 0.999 13 R HN 0.846 nan 8.270 nan 0.000 0.449 14 G N 1.754 110.456 108.800 -0.164 0.000 2.507 14 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.240 14 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.240 14 G C 0.592 175.438 174.900 -0.090 0.000 1.119 14 G CA 0.206 45.231 45.100 -0.124 0.000 0.664 14 G HN 0.977 nan 8.290 nan 0.000 0.516 15 G N 0.517 109.257 108.800 -0.100 0.000 2.583 15 G HA2 0.458 4.413 3.960 -0.008 0.000 0.230 15 G HA3 0.458 4.413 3.960 -0.008 0.000 0.230 15 G C 0.563 175.443 174.900 -0.033 0.000 1.249 15 G CA 1.604 46.665 45.100 -0.065 0.000 0.857 15 G HN 1.918 nan 8.290 nan 0.000 0.569 16 S N -1.018 114.673 115.700 -0.014 0.000 2.715 16 S HA 0.847 5.312 4.470 -0.008 0.000 0.307 16 S C -0.483 174.126 174.600 0.015 0.000 1.119 16 S CA -0.155 58.045 58.200 -0.001 0.000 0.937 16 S CB 2.166 65.365 63.200 -0.001 0.000 1.150 16 S HN 1.507 nan 8.310 nan 0.000 0.521 17 V N -0.977 118.950 119.914 0.022 0.000 3.242 17 V HA 0.520 4.635 4.120 -0.008 0.000 0.298 17 V C -1.179 174.936 176.094 0.034 0.000 1.352 17 V CA -1.088 61.230 62.300 0.031 0.000 1.052 17 V CB 1.424 33.270 31.823 0.038 0.000 1.101 17 V HN 0.955 nan 8.190 nan 0.000 0.446 18 L N 1.804 123.047 121.223 0.033 0.000 2.295 18 L HA 0.770 5.105 4.340 -0.008 0.000 0.285 18 L C -0.869 176.026 176.870 0.041 0.000 1.035 18 L CA -0.693 54.167 54.840 0.032 0.000 0.806 18 L CB 1.740 43.809 42.059 0.016 0.000 1.214 18 L HN 0.498 nan 8.230 nan 0.000 0.426 19 V N 1.862 121.813 119.914 0.062 0.000 2.656 19 V HA 0.467 4.582 4.120 -0.008 0.000 0.307 19 V C -0.096 176.043 176.094 0.076 0.000 1.051 19 V CA -0.512 61.828 62.300 0.066 0.000 0.893 19 V CB 2.276 34.143 31.823 0.074 0.000 0.999 19 V HN 0.734 nan 8.190 nan 0.000 0.426 20 T N 2.926 117.507 114.554 0.046 0.000 2.797 20 T HA 0.412 4.757 4.350 -0.008 0.000 0.279 20 T C -0.569 174.155 174.700 0.040 0.000 0.991 20 T CA -0.262 61.854 62.100 0.028 0.000 0.979 20 T CB 1.065 69.934 68.868 0.002 0.000 0.943 20 T HN 0.707 nan 8.240 nan 0.000 0.444 21 c N 3.977 122.608 118.600 0.052 0.000 2.301 21 c HA 0.748 5.313 4.570 -0.008 0.000 0.323 21 c C 0.586 174.679 174.090 0.004 0.000 1.265 21 c CA -0.882 55.466 56.329 0.032 0.000 1.503 21 c CB -0.620 41.922 42.510 0.054 0.000 2.195 21 c HN 1.012 nan 8.230 nan 0.000 0.477 22 S N 2.272 117.970 115.700 -0.003 0.000 2.600 22 S HA 0.851 5.316 4.470 -0.008 0.000 0.300 22 S C -0.610 173.986 174.600 -0.006 0.000 1.087 22 S CA -0.542 57.653 58.200 -0.008 0.000 0.965 22 S CB 1.944 65.141 63.200 -0.005 0.000 1.089 22 S HN 0.674 nan 8.310 nan 0.000 0.496 23 T N -0.381 114.169 114.554 -0.006 0.000 2.773 23 T HA 0.667 5.012 4.350 -0.008 0.000 0.278 23 T C 0.450 175.151 174.700 0.002 0.000 1.011 23 T CA -0.024 62.076 62.100 -0.000 0.000 1.014 23 T CB 1.342 70.209 68.868 -0.001 0.000 1.293 23 T HN 0.937 nan 8.240 nan 0.000 0.554 24 S N -0.761 114.943 115.700 0.006 0.000 2.733 24 S HA 0.257 4.722 4.470 -0.008 0.000 0.247 24 S C 0.460 175.065 174.600 0.007 0.000 1.043 24 S CA -0.474 57.729 58.200 0.006 0.000 1.066 24 S CB -0.783 62.422 63.200 0.008 0.000 1.045 24 S HN 0.669 nan 8.310 nan 0.000 0.586 25 c N 3.634 122.239 118.600 0.008 0.000 2.601 25 c HA 0.374 4.939 4.570 -0.008 0.000 0.409 25 c C 1.459 175.552 174.090 0.006 0.000 1.293 25 c CA -0.581 55.754 56.329 0.009 0.000 2.101 25 c CB 0.320 42.837 42.510 0.013 0.000 2.639 25 c HN 0.492 nan 8.230 nan 0.000 0.592 26 D N 0.705 121.109 120.400 0.005 0.000 2.103 26 D HA -0.087 4.548 4.640 -0.008 0.000 0.199 26 D C 0.791 177.093 176.300 0.003 0.000 0.978 26 D CA 1.170 55.172 54.000 0.003 0.000 0.829 26 D CB -0.043 40.758 40.800 0.003 0.000 0.981 26 D HN 0.745 nan 8.370 nan 0.000 0.464 27 Q N 1.162 120.965 119.800 0.006 0.000 2.607 27 Q HA 0.317 4.652 4.340 -0.008 0.000 0.247 27 Q C -2.722 173.284 176.000 0.010 0.000 1.033 27 Q CA -1.683 54.124 55.803 0.007 0.000 0.769 27 Q CB 1.625 30.367 28.738 0.006 0.000 1.169 27 Q HN -0.109 nan 8.270 nan 0.000 0.508 28 P HA 0.201 nan 4.420 nan 0.000 0.277 28 P C -0.044 177.269 177.300 0.023 0.000 1.240 28 P CA -0.457 62.654 63.100 0.018 0.000 0.798 28 P CB 1.212 32.922 31.700 0.016 0.000 0.979 29 K N 0.356 120.775 120.400 0.031 0.000 2.076 29 K HA 0.141 4.456 4.320 -0.008 0.000 0.204 29 K C 0.543 177.172 176.600 0.048 0.000 1.051 29 K CA 0.874 57.182 56.287 0.036 0.000 0.949 29 K CB 0.066 32.587 32.500 0.036 0.000 0.726 29 K HN 0.346 nan 8.250 nan 0.000 0.443 30 L N 0.473 121.736 121.223 0.067 0.000 2.424 30 L HA 0.441 4.776 4.340 -0.008 0.000 0.258 30 L C -1.988 174.918 176.870 0.061 0.000 0.995 30 L CA -1.127 53.770 54.840 0.094 0.000 0.821 30 L CB 2.392 44.556 42.059 0.175 0.000 1.383 30 L HN -0.071 nan 8.230 nan 0.000 0.410 31 L N 2.004 123.217 121.223 -0.017 0.000 2.614 31 L HA 0.863 5.198 4.340 -0.008 0.000 0.264 31 L C -0.861 175.820 176.870 -0.315 0.000 0.940 31 L CA 0.311 55.049 54.840 -0.171 0.000 0.903 31 L CB 1.757 43.770 42.059 -0.077 0.000 1.306 31 L HN 0.641 nan 8.230 nan 0.000 0.410 32 G N 3.756 112.049 108.800 -0.844 0.000 2.619 32 G HA2 0.552 4.507 3.960 -0.008 0.000 0.305 32 G HA3 0.552 4.507 3.960 -0.008 0.000 0.305 32 G C -2.098 172.231 174.900 -0.953 0.000 1.330 32 G CA -0.456 44.203 45.100 -0.735 0.000 0.789 32 G HN 0.742 nan 8.290 nan 0.000 0.487 33 I N 0.033 120.201 120.570 -0.669 0.000 2.498 33 I HA 0.566 4.731 4.170 -0.008 0.000 0.290 33 I C -0.915 175.135 176.117 -0.112 0.000 1.032 33 I CA -0.810 60.239 61.300 -0.418 0.000 1.073 33 I CB 2.121 39.778 38.000 -0.571 0.000 1.251 33 I HN 0.537 nan 8.210 nan 0.000 0.426 34 E N 5.856 126.115 120.200 0.098 0.000 1.996 34 E HA 0.382 4.727 4.350 -0.008 0.000 0.280 34 E C -0.990 175.594 176.600 -0.026 0.000 1.092 34 E CA 0.096 56.541 56.400 0.074 0.000 0.862 34 E CB 0.690 30.442 29.700 0.086 0.000 1.066 34 E HN 0.609 nan 8.360 nan 0.000 0.396 35 T N 3.292 117.815 114.554 -0.052 0.000 2.830 35 T HA 0.406 4.750 4.350 -0.008 0.000 0.322 35 T C -2.376 172.297 174.700 -0.045 0.000 1.501 35 T CA -1.228 60.839 62.100 -0.055 0.000 1.036 35 T CB 1.189 70.013 68.868 -0.073 0.000 1.379 35 T HN 0.250 nan 8.240 nan 0.000 0.493 36 P HA 0.385 nan 4.420 nan 0.000 0.252 36 P C 0.173 177.459 177.300 -0.024 0.000 1.218 36 P CA -0.089 62.996 63.100 -0.025 0.000 0.807 36 P CB 0.081 31.769 31.700 -0.020 0.000 1.072 37 L N 1.294 122.501 121.223 -0.027 0.000 2.485 37 L HA 0.123 4.457 4.340 -0.008 0.000 0.275 37 L C -1.935 174.927 176.870 -0.015 0.000 1.207 37 L CA -1.733 53.095 54.840 -0.021 0.000 0.855 37 L CB -0.406 41.641 42.059 -0.019 0.000 1.114 37 L HN -0.203 nan 8.230 nan 0.000 0.485 38 P HA 0.018 nan 4.420 nan 0.000 0.260 38 P C -1.141 176.167 177.300 0.013 0.000 1.207 38 P CA 0.121 63.221 63.100 -0.000 0.000 0.780 38 P CB 0.197 31.895 31.700 -0.004 0.000 0.789 39 K N 2.385 122.801 120.400 0.026 0.000 2.258 39 K HA 0.732 5.047 4.320 -0.008 0.000 0.236 39 K C -0.691 175.968 176.600 0.099 0.000 1.008 39 K CA -1.152 55.176 56.287 0.068 0.000 0.869 39 K CB 2.246 34.778 32.500 0.054 0.000 1.171 39 K HN 0.079 nan 8.250 nan 0.000 0.447 40 K N 0.765 121.254 120.400 0.148 0.000 2.543 40 K HA 0.142 4.457 4.320 -0.008 0.000 0.255 40 K C -1.707 174.943 176.600 0.084 0.000 0.934 40 K CA -0.452 55.893 56.287 0.098 0.000 0.810 40 K CB 2.407 34.934 32.500 0.045 0.000 1.315 40 K HN 0.771 nan 8.250 nan 0.000 0.433 41 E N 4.180 124.389 120.200 0.015 0.000 2.191 41 E HA 0.430 4.775 4.350 -0.008 0.000 0.274 41 E C -0.968 175.540 176.600 -0.154 0.000 0.948 41 E CA -0.727 55.564 56.400 -0.182 0.000 0.802 41 E CB 1.095 30.697 29.700 -0.164 0.000 1.137 41 E HN 0.416 nan 8.360 nan 0.000 0.397 42 L N 3.084 124.185 121.223 -0.205 0.000 2.319 42 L HA 0.375 4.710 4.340 -0.008 0.000 0.267 42 L C 0.241 177.042 176.870 -0.114 0.000 1.011 42 L CA -1.092 53.672 54.840 -0.127 0.000 0.818 42 L CB 1.103 43.098 42.059 -0.107 0.000 1.316 42 L HN 0.545 nan 8.230 nan 0.000 0.432 43 L N 2.700 123.878 121.223 -0.075 0.000 2.983 43 L HA 0.121 4.456 4.340 -0.008 0.000 0.244 43 L C -0.420 176.414 176.870 -0.060 0.000 1.465 43 L CA 0.340 55.145 54.840 -0.060 0.000 1.147 43 L CB -0.507 41.527 42.059 -0.041 0.000 1.442 43 L HN 0.421 nan 8.230 nan 0.000 0.452 44 L N 4.180 125.357 121.223 -0.077 0.000 2.275 44 L HA 0.638 4.973 4.340 -0.008 0.000 0.288 44 L C -1.987 174.851 176.870 -0.052 0.000 1.046 44 L CA -1.676 53.125 54.840 -0.065 0.000 0.805 44 L CB 0.325 42.335 42.059 -0.082 0.000 1.193 44 L HN 0.237 nan 8.230 nan 0.000 0.426 45 P HA 0.224 nan 4.420 nan 0.000 0.272 45 P C -0.247 177.035 177.300 -0.029 0.000 1.254 45 P CA 0.185 63.267 63.100 -0.030 0.000 0.795 45 P CB 0.207 31.893 31.700 -0.024 0.000 1.022 46 G N 0.612 109.399 108.800 -0.023 0.000 2.354 46 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.278 46 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.278 46 G C 0.110 174.996 174.900 -0.022 0.000 0.953 46 G CA -0.273 44.816 45.100 -0.019 0.000 1.346 46 G HN 0.720 nan 8.290 nan 0.000 0.467 47 N N 0.749 119.436 118.700 -0.022 0.000 2.892 47 N HA 0.069 4.804 4.740 -0.008 0.000 0.300 47 N C 1.006 176.504 175.510 -0.019 0.000 1.211 47 N CA 0.151 53.185 53.050 -0.026 0.000 1.158 47 N CB -0.145 38.327 38.487 -0.026 0.000 1.455 47 N HN 0.692 nan 8.380 nan 0.000 0.524 48 N N 0.676 119.364 118.700 -0.020 0.000 2.118 48 N HA 0.135 4.870 4.740 -0.008 0.000 0.226 48 N C -0.771 174.727 175.510 -0.021 0.000 1.305 48 N CA -0.039 53.002 53.050 -0.016 0.000 0.890 48 N CB 0.876 39.356 38.487 -0.010 0.000 1.118 48 N HN 0.191 nan 8.380 nan 0.000 0.511 49 R N 0.873 121.355 120.500 -0.031 0.000 2.538 49 R HA 0.394 4.729 4.340 -0.008 0.000 0.292 49 R C -1.279 174.978 176.300 -0.071 0.000 1.008 49 R CA -0.565 55.511 56.100 -0.041 0.000 0.896 49 R CB 1.852 32.130 30.300 -0.038 0.000 1.187 49 R HN -0.130 nan 8.270 nan 0.000 0.440 50 K N 2.391 122.738 120.400 -0.089 0.000 2.427 50 K HA 0.471 4.786 4.320 -0.008 0.000 0.252 50 K C -1.063 175.366 176.600 -0.285 0.000 0.931 50 K CA -0.878 55.281 56.287 -0.213 0.000 0.793 50 K CB 2.993 35.380 32.500 -0.187 0.000 1.211 50 K HN 0.197 nan 8.250 nan 0.000 0.426 51 V N 3.543 123.200 119.914 -0.428 0.000 2.409 51 V HA 0.379 4.494 4.120 -0.008 0.000 0.291 51 V C -1.148 174.650 176.094 -0.493 0.000 1.020 51 V CA -0.885 61.224 62.300 -0.318 0.000 0.848 51 V CB 0.582 32.306 31.823 -0.165 0.000 0.990 51 V HN 0.586 nan 8.190 nan 0.000 0.430 52 Y N 1.753 122.035 120.300 -0.030 0.000 2.487 52 Y HA 0.556 5.101 4.550 -0.009 0.000 0.337 52 Y C 0.397 176.285 175.900 -0.019 0.000 1.076 52 Y CA -0.935 57.149 58.100 -0.026 0.000 1.115 52 Y CB 1.741 40.182 38.460 -0.031 0.000 1.235 52 Y HN 0.615 nan 8.280 nan 0.000 0.468 53 E N 3.353 123.630 120.200 0.128 0.000 2.149 53 E HA 0.378 4.723 4.350 -0.008 0.000 0.255 53 E C -1.462 175.179 176.600 0.069 0.000 0.888 53 E CA -0.317 56.124 56.400 0.068 0.000 0.742 53 E CB 0.530 30.251 29.700 0.034 0.000 1.164 53 E HN 0.622 nan 8.360 nan 0.000 0.422 54 L N 2.719 123.976 121.223 0.057 0.000 2.395 54 L HA 0.230 4.565 4.340 -0.008 0.000 0.269 54 L C 0.897 177.777 176.870 0.017 0.000 1.133 54 L CA -0.147 54.713 54.840 0.033 0.000 0.812 54 L CB 1.449 43.521 42.059 0.021 0.000 1.125 54 L HN 0.575 nan 8.230 nan 0.000 0.452 55 S N -0.151 115.552 115.700 0.005 0.000 2.830 55 S HA 0.021 4.486 4.470 -0.008 0.000 0.249 55 S C 0.721 175.309 174.600 -0.021 0.000 1.084 55 S CA -0.134 58.062 58.200 -0.006 0.000 0.852 55 S CB 0.256 63.454 63.200 -0.004 0.000 0.802 55 S HN 0.748 nan 8.310 nan 0.000 0.481 56 N N 2.346 121.030 118.700 -0.027 0.000 2.990 56 N HA 0.162 4.897 4.740 -0.008 0.000 0.288 56 N C -0.959 174.523 175.510 -0.047 0.000 1.624 56 N CA -0.020 53.004 53.050 -0.043 0.000 0.961 56 N CB 0.721 39.182 38.487 -0.043 0.000 1.259 56 N HN -0.024 nan 8.380 nan 0.000 0.489 57 V N 2.924 122.813 119.914 -0.043 0.000 2.359 57 V HA 0.063 4.178 4.120 -0.008 0.000 0.248 57 V C 1.130 177.189 176.094 -0.058 0.000 1.091 57 V CA 0.057 62.337 62.300 -0.034 0.000 1.103 57 V CB 0.629 32.445 31.823 -0.013 0.000 1.176 57 V HN 0.517 nan 8.190 nan 0.000 0.488 58 Q N 2.593 122.355 119.800 -0.062 0.000 2.282 58 Q HA 0.334 4.669 4.340 -0.008 0.000 0.206 58 Q C 0.425 176.400 176.000 -0.041 0.000 0.878 58 Q CA 0.185 55.927 55.803 -0.101 0.000 0.944 58 Q CB 1.321 29.994 28.738 -0.108 0.000 1.100 58 Q HN 0.906 nan 8.270 nan 0.000 0.509 59 E N 0.143 120.351 120.200 0.013 0.000 2.396 59 E HA 0.130 4.474 4.350 -0.008 0.000 0.280 59 E C -1.663 174.984 176.600 0.079 0.000 1.065 59 E CA -0.535 55.904 56.400 0.064 0.000 0.831 59 E CB 1.270 30.995 29.700 0.042 0.000 1.272 59 E HN -0.136 nan 8.360 nan 0.000 0.443 60 D N 1.350 121.815 120.400 0.108 0.000 2.401 60 D HA 0.222 4.857 4.640 -0.008 0.000 0.254 60 D C -0.792 175.561 176.300 0.088 0.000 1.192 60 D CA 0.780 54.847 54.000 0.112 0.000 0.885 60 D CB 1.163 42.039 40.800 0.126 0.000 1.147 60 D HN 0.198 nan 8.370 nan 0.000 0.478 61 S N 1.957 117.703 115.700 0.076 0.000 2.595 61 S HA 0.529 4.994 4.470 -0.008 0.000 0.281 61 S C -1.391 173.216 174.600 0.012 0.000 1.117 61 S CA -0.829 57.396 58.200 0.041 0.000 0.873 61 S CB 1.067 64.276 63.200 0.015 0.000 1.108 61 S HN 0.253 nan 8.310 nan 0.000 0.477 62 Q N 2.244 122.019 119.800 -0.042 0.000 2.674 62 Q HA 0.406 4.741 4.340 -0.008 0.000 0.249 62 Q C -2.680 173.211 176.000 -0.181 0.000 1.011 62 Q CA -1.437 54.253 55.803 -0.189 0.000 0.734 62 Q CB 1.409 30.012 28.738 -0.225 0.000 1.201 62 Q HN 0.376 nan 8.270 nan 0.000 0.498 63 P HA 0.025 nan 4.420 nan 0.000 0.269 63 P C -0.899 176.319 177.300 -0.137 0.000 1.209 63 P CA -0.007 63.022 63.100 -0.118 0.000 0.776 63 P CB 0.562 32.204 31.700 -0.096 0.000 0.876 64 M N 3.532 123.080 119.600 -0.087 0.000 2.151 64 M HA 0.366 4.841 4.480 -0.008 0.000 0.290 64 M C -1.523 174.774 176.300 -0.005 0.000 0.965 64 M CA -0.607 54.661 55.300 -0.054 0.000 0.930 64 M CB 0.879 33.463 32.600 -0.027 0.000 1.560 64 M HN 0.212 nan 8.290 nan 0.000 0.438 65 c N 5.165 123.745 118.600 -0.034 0.000 2.601 65 c HA 0.511 5.076 4.570 -0.008 0.000 0.409 65 c C -0.542 173.561 174.090 0.020 0.000 1.293 65 c CA -0.114 56.172 56.329 -0.071 0.000 2.101 65 c CB -0.933 41.542 42.510 -0.058 0.000 2.639 65 c HN 0.803 nan 8.230 nan 0.000 0.592 66 Y N 0.494 120.778 120.300 -0.027 0.000 2.421 66 Y HA 0.661 5.205 4.550 -0.009 0.000 0.339 66 Y C -0.358 175.542 175.900 -0.001 0.000 0.996 66 Y CA -1.147 56.943 58.100 -0.017 0.000 1.046 66 Y CB 0.839 39.283 38.460 -0.027 0.000 1.226 66 Y HN 0.591 nan 8.280 nan 0.000 0.445 67 S N 3.771 119.544 115.700 0.122 0.000 2.596 67 S HA 0.361 4.826 4.470 -0.008 0.000 0.318 67 S C -1.168 173.507 174.600 0.125 0.000 1.097 67 S CA -0.854 57.390 58.200 0.073 0.000 1.080 67 S CB 1.024 64.235 63.200 0.018 0.000 0.991 67 S HN 0.916 nan 8.310 nan 0.000 0.471 68 N N 3.311 122.100 118.700 0.148 0.000 2.437 68 N HA 0.220 4.955 4.740 -0.008 0.000 0.243 68 N C -1.189 174.360 175.510 0.065 0.000 1.041 68 N CA -0.383 52.733 53.050 0.110 0.000 0.940 68 N CB 0.408 38.968 38.487 0.122 0.000 1.133 68 N HN 0.635 nan 8.380 nan 0.000 0.506 69 c N 6.434 125.063 118.600 0.049 0.000 2.294 69 c HA 0.391 4.956 4.570 -0.008 0.000 0.319 69 c C -1.395 172.712 174.090 0.028 0.000 1.164 69 c CA -0.815 55.534 56.329 0.033 0.000 1.497 69 c CB 0.327 42.854 42.510 0.028 0.000 2.061 69 c HN 0.789 nan 8.230 nan 0.000 0.438 70 P HA -0.260 nan 4.420 nan 0.000 0.283 70 P C -0.558 176.751 177.300 0.015 0.000 1.060 70 P CA 0.993 64.104 63.100 0.019 0.000 1.121 70 P CB -0.289 31.421 31.700 0.015 0.000 0.858 71 D N 1.105 121.512 120.400 0.011 0.000 2.359 71 D HA 0.464 5.099 4.640 -0.008 0.000 0.230 71 D C 0.834 177.139 176.300 0.009 0.000 1.118 71 D CA 1.173 55.178 54.000 0.008 0.000 0.844 71 D CB 0.597 41.399 40.800 0.004 0.000 1.059 71 D HN 0.670 nan 8.370 nan 0.000 0.493 72 G N 2.955 111.760 108.800 0.008 0.000 2.181 72 G HA2 0.033 3.988 3.960 -0.008 0.000 0.098 72 G HA3 0.033 3.988 3.960 -0.008 0.000 0.098 72 G C -0.592 174.316 174.900 0.013 0.000 1.237 72 G CA 0.223 45.328 45.100 0.009 0.000 1.238 72 G HN 0.629 nan 8.290 nan 0.000 0.468 73 Q N -2.099 117.714 119.800 0.021 0.000 2.986 73 Q HA 0.439 4.774 4.340 -0.008 0.000 0.330 73 Q C -1.747 174.276 176.000 0.038 0.000 0.804 73 Q CA 0.427 56.251 55.803 0.035 0.000 0.986 73 Q CB -0.013 28.744 28.738 0.032 0.000 1.340 73 Q HN 2.344 nan 8.270 nan 0.000 0.494 74 S N -0.603 115.129 115.700 0.052 0.000 2.586 74 S HA 0.753 5.218 4.470 -0.008 0.000 0.277 74 S C -0.881 173.761 174.600 0.070 0.000 1.131 74 S CA 0.109 58.339 58.200 0.049 0.000 0.848 74 S CB 1.612 64.836 63.200 0.040 0.000 1.091 74 S HN 1.079 nan 8.310 nan 0.000 0.453 75 T N -1.650 112.940 114.554 0.059 0.000 2.654 75 T HA 0.971 5.316 4.350 -0.008 0.000 0.289 75 T C -0.708 174.016 174.700 0.039 0.000 1.062 75 T CA -0.698 61.442 62.100 0.067 0.000 1.041 75 T CB 1.137 70.047 68.868 0.070 0.000 1.417 75 T HN 2.343 nan 8.240 nan 0.000 0.510 76 A N 0.783 123.617 122.820 0.023 0.000 2.508 76 A HA 0.585 4.900 4.320 -0.008 0.000 0.297 76 A C -0.914 176.645 177.584 -0.043 0.000 1.036 76 A CA -0.954 51.086 52.037 0.003 0.000 0.957 76 A CB 0.671 19.675 19.000 0.007 0.000 1.428 76 A HN 0.746 nan 8.150 nan 0.000 0.393 77 K N 0.666 121.011 120.400 -0.091 0.000 2.098 77 K HA 0.693 5.008 4.320 -0.008 0.000 0.261 77 K C -0.029 176.344 176.600 -0.379 0.000 0.987 77 K CA -0.352 55.783 56.287 -0.254 0.000 0.916 77 K CB 1.709 33.985 32.500 -0.374 0.000 1.039 77 K HN 0.583 nan 8.250 nan 0.000 0.455 78 T N 1.265 115.552 114.554 -0.446 0.000 2.887 78 T HA 0.524 4.869 4.350 -0.008 0.000 0.288 78 T C -1.356 172.996 174.700 -0.580 0.000 1.021 78 T CA -0.737 61.145 62.100 -0.363 0.000 1.000 78 T CB 0.347 69.137 68.868 -0.130 0.000 1.034 78 T HN 0.264 nan 8.240 nan 0.000 0.467 79 F N 4.662 124.632 119.950 0.033 0.000 2.334 79 F HA 0.477 4.999 4.527 -0.007 0.000 0.367 79 F C 0.132 175.959 175.800 0.045 0.000 1.115 79 F CA -0.898 57.124 58.000 0.036 0.000 1.116 79 F CB 0.870 39.890 39.000 0.034 0.000 1.230 79 F HN 0.250 nan 8.300 nan 0.000 0.484 80 L N 4.059 125.355 121.223 0.121 0.000 2.265 80 L HA 0.436 4.771 4.340 -0.008 0.000 0.289 80 L C -0.144 176.815 176.870 0.148 0.000 1.033 80 L CA -0.357 54.551 54.840 0.114 0.000 0.814 80 L CB 1.119 43.215 42.059 0.061 0.000 1.203 80 L HN 0.495 nan 8.230 nan 0.000 0.423 81 T N 2.833 117.485 114.554 0.165 0.000 2.756 81 T HA 0.385 4.730 4.350 -0.008 0.000 0.290 81 T C 0.103 174.925 174.700 0.204 0.000 0.985 81 T CA -0.379 61.825 62.100 0.174 0.000 0.955 81 T CB 1.772 70.738 68.868 0.163 0.000 0.930 81 T HN 0.176 nan 8.240 nan 0.000 0.451 82 V N 5.428 125.462 119.914 0.200 0.000 2.407 82 V HA 0.426 4.541 4.120 -0.008 0.000 0.278 82 V C -0.425 175.872 176.094 0.339 0.000 1.037 82 V CA -0.905 61.523 62.300 0.214 0.000 0.900 82 V CB 0.041 31.955 31.823 0.152 0.000 0.983 82 V HN 0.853 nan 8.190 nan 0.000 0.459 83 Y N 3.865 124.281 120.300 0.193 0.000 2.446 83 Y HA 0.909 5.455 4.550 -0.006 0.000 0.338 83 Y C -0.896 175.173 175.900 0.281 0.000 1.055 83 Y CA -1.591 56.611 58.100 0.169 0.000 1.101 83 Y CB 1.862 40.365 38.460 0.072 0.000 1.221 83 Y HN 0.737 nan 8.280 nan 0.000 0.460 84 W N 1.933 123.287 121.300 0.090 0.000 4.179 84 W HA 0.325 4.981 4.660 -0.006 0.000 0.279 84 W C -2.004 174.513 176.519 -0.004 0.000 1.268 84 W CA -1.123 56.202 57.345 -0.034 0.000 1.284 84 W CB 0.639 30.043 29.460 -0.092 0.000 1.216 84 W HN 0.835 nan 8.180 nan 0.000 0.509 85 T N 6.869 121.431 114.554 0.013 0.000 2.867 85 T HA 0.177 4.522 4.350 -0.008 0.000 0.297 85 T C -1.410 173.275 174.700 -0.026 0.000 0.989 85 T CA -0.244 61.831 62.100 -0.041 0.000 1.159 85 T CB 0.256 69.119 68.868 -0.009 0.000 0.928 85 T HN 0.257 nan 8.240 nan 0.000 0.538 86 P HA -0.070 nan 4.420 nan 0.000 0.264 86 P C 0.426 177.769 177.300 0.070 0.000 1.156 86 P CA 0.289 63.331 63.100 -0.097 0.000 0.756 86 P CB 0.635 32.282 31.700 -0.090 0.000 0.764 87 E N 2.343 122.641 120.200 0.163 0.000 2.110 87 E HA -0.120 4.225 4.350 -0.008 0.000 0.193 87 E C 1.017 177.672 176.600 0.092 0.000 0.988 87 E CA 1.186 57.691 56.400 0.175 0.000 0.804 87 E CB 0.180 30.009 29.700 0.215 0.000 0.745 87 E HN 0.379 nan 8.360 nan 0.000 0.458 88 R N -0.704 119.835 120.500 0.065 0.000 2.515 88 R HA 0.322 4.657 4.340 -0.008 0.000 0.278 88 R C -1.984 174.332 176.300 0.026 0.000 1.107 88 R CA -0.479 55.647 56.100 0.043 0.000 0.945 88 R CB 1.760 32.084 30.300 0.041 0.000 1.219 88 R HN -0.014 nan 8.270 nan 0.000 0.434 89 V N 2.202 122.130 119.914 0.023 0.000 2.357 89 V HA 0.654 4.769 4.120 -0.008 0.000 0.281 89 V C -1.413 174.692 176.094 0.017 0.000 1.015 89 V CA -0.175 62.134 62.300 0.014 0.000 0.827 89 V CB 1.459 33.288 31.823 0.010 0.000 1.018 89 V HN 0.902 nan 8.190 nan 0.000 0.432 90 E N 3.953 124.160 120.200 0.012 0.000 2.413 90 E HA 0.665 5.010 4.350 -0.008 0.000 0.277 90 E C -1.234 175.365 176.600 -0.002 0.000 0.958 90 E CA -0.624 55.784 56.400 0.012 0.000 0.779 90 E CB 2.368 32.078 29.700 0.017 0.000 1.278 90 E HN 0.849 nan 8.360 nan 0.000 0.456 91 L N 1.601 122.820 121.223 -0.006 0.000 2.375 91 L HA 0.612 4.947 4.340 -0.008 0.000 0.271 91 L C 0.353 177.193 176.870 -0.051 0.000 1.107 91 L CA -0.965 53.850 54.840 -0.042 0.000 0.806 91 L CB 1.015 43.038 42.059 -0.061 0.000 1.146 91 L HN 0.606 nan 8.230 nan 0.000 0.447 92 A N 4.323 127.100 122.820 -0.072 0.000 2.531 92 A HA 0.281 4.596 4.320 -0.008 0.000 0.236 92 A C -2.004 175.536 177.584 -0.073 0.000 1.062 92 A CA -0.817 51.183 52.037 -0.063 0.000 0.760 92 A CB -0.752 18.205 19.000 -0.071 0.000 0.995 92 A HN 0.531 nan 8.150 nan 0.000 0.501 93 P HA 0.327 nan 4.420 nan 0.000 0.266 93 P C -0.961 176.316 177.300 -0.038 0.000 1.195 93 P CA 0.103 63.195 63.100 -0.014 0.000 0.768 93 P CB 0.771 32.478 31.700 0.012 0.000 0.838 94 L N 4.108 125.325 121.223 -0.011 0.000 2.506 94 L HA 0.546 4.881 4.340 -0.008 0.000 0.257 94 L C -2.659 174.307 176.870 0.160 0.000 0.964 94 L CA -2.027 52.803 54.840 -0.016 0.000 0.836 94 L CB 2.214 44.106 42.059 -0.277 0.000 1.384 94 L HN 0.256 nan 8.230 nan 0.000 0.410 95 P HA 0.163 nan 4.420 nan 0.000 0.282 95 P C 0.400 177.893 177.300 0.321 0.000 1.262 95 P CA -0.098 63.144 63.100 0.237 0.000 0.773 95 P CB 1.461 33.289 31.700 0.214 0.000 0.879 96 S N 2.825 118.661 115.700 0.227 0.000 2.380 96 S HA -0.168 4.297 4.470 -0.008 0.000 0.229 96 S C 0.268 174.801 174.600 -0.112 0.000 1.043 96 S CA 0.604 58.758 58.200 -0.076 0.000 1.038 96 S CB -0.750 62.279 63.200 -0.285 0.000 0.872 96 S HN 0.472 nan 8.310 nan 0.000 0.456 97 W N 2.575 123.958 121.300 0.139 0.000 2.356 97 W HA 0.515 5.171 4.660 -0.007 0.000 0.311 97 W C 0.320 177.023 176.519 0.307 0.000 1.328 97 W CA -0.591 56.904 57.345 0.249 0.000 1.251 97 W CB 0.476 30.099 29.460 0.272 0.000 1.280 97 W HN 0.252 nan 8.180 nan 0.000 0.524 98 Q N 4.043 124.090 119.800 0.412 0.000 2.345 98 Q HA 0.337 4.672 4.340 -0.008 0.000 0.275 98 Q C -2.541 173.202 176.000 -0.430 0.000 1.063 98 Q CA -2.365 53.511 55.803 0.121 0.000 0.819 98 Q CB 2.065 30.850 28.738 0.078 0.000 1.356 98 Q HN 0.091 nan 8.270 nan 0.000 0.418 99 P HA 0.059 nan 4.420 nan 0.000 0.271 99 P C -0.275 176.792 177.300 -0.388 0.000 1.216 99 P CA -0.215 62.373 63.100 -0.853 0.000 0.771 99 P CB 0.575 32.111 31.700 -0.274 0.000 0.864 100 V N 3.978 123.688 119.914 -0.339 0.000 2.540 100 V HA 0.275 4.390 4.120 -0.008 0.000 0.297 100 V C 1.578 177.631 176.094 -0.067 0.000 1.024 100 V CA 2.252 64.481 62.300 -0.119 0.000 1.105 100 V CB -0.264 31.523 31.823 -0.060 0.000 0.938 100 V HN 1.042 nan 8.190 nan 0.000 0.482 101 G N 4.171 112.957 108.800 -0.023 0.000 2.391 101 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.204 101 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.204 101 G C 0.312 175.210 174.900 -0.004 0.000 1.012 101 G CA 0.013 45.108 45.100 -0.009 0.000 0.651 101 G HN 0.833 nan 8.290 nan 0.000 0.494 102 K N 0.926 121.317 120.400 -0.016 0.000 2.319 102 K HA 0.292 4.607 4.320 -0.008 0.000 0.265 102 K C -0.114 176.482 176.600 -0.007 0.000 1.000 102 K CA 0.064 56.345 56.287 -0.010 0.000 0.943 102 K CB 0.617 33.108 32.500 -0.015 0.000 0.950 102 K HN 0.192 nan 8.250 nan 0.000 0.485 103 N N 2.961 121.655 118.700 -0.011 0.000 3.124 103 N HA 0.037 4.772 4.740 -0.008 0.000 0.284 103 N C -0.519 174.966 175.510 -0.041 0.000 1.209 103 N CA -0.470 52.570 53.050 -0.017 0.000 1.149 103 N CB 0.104 38.583 38.487 -0.012 0.000 1.434 103 N HN 0.440 nan 8.380 nan 0.000 0.529 104 L N 1.784 122.973 121.223 -0.056 0.000 2.554 104 L HA -0.044 4.291 4.340 -0.008 0.000 0.293 104 L C 0.362 177.154 176.870 -0.129 0.000 1.252 104 L CA 1.153 55.935 54.840 -0.096 0.000 0.862 104 L CB 0.819 42.802 42.059 -0.127 0.000 1.113 104 L HN 0.156 nan 8.230 nan 0.000 0.510 105 T N 6.038 120.505 114.554 -0.145 0.000 2.864 105 T HA 0.488 4.833 4.350 -0.008 0.000 0.299 105 T C -0.470 174.109 174.700 -0.201 0.000 1.011 105 T CA -0.694 61.317 62.100 -0.148 0.000 0.975 105 T CB -0.001 68.809 68.868 -0.098 0.000 0.962 105 T HN 0.504 nan 8.240 nan 0.000 0.448 106 L N 4.591 125.671 121.223 -0.239 0.000 2.375 106 L HA 0.648 4.983 4.340 -0.008 0.000 0.271 106 L C 0.643 177.407 176.870 -0.176 0.000 1.107 106 L CA -0.798 53.877 54.840 -0.274 0.000 0.806 106 L CB 1.056 42.924 42.059 -0.318 0.000 1.146 106 L HN 0.486 nan 8.230 nan 0.000 0.447 107 R N 1.930 122.335 120.500 -0.160 0.000 2.518 107 R HA 0.326 4.661 4.340 -0.008 0.000 0.296 107 R C -1.535 174.716 176.300 -0.082 0.000 1.080 107 R CA -0.475 55.563 56.100 -0.103 0.000 0.922 107 R CB 1.608 31.854 30.300 -0.090 0.000 1.184 107 R HN 0.761 nan 8.270 nan 0.000 0.445 108 c N 4.789 123.354 118.600 -0.058 0.000 2.347 108 c HA 0.418 4.983 4.570 -0.008 0.000 0.353 108 c C -0.324 173.748 174.090 -0.030 0.000 1.273 108 c CA -0.258 56.048 56.329 -0.039 0.000 1.861 108 c CB 0.698 43.193 42.510 -0.025 0.000 2.420 108 c HN 0.742 nan 8.230 nan 0.000 0.542 109 Q N 4.899 124.685 119.800 -0.023 0.000 2.333 109 Q HA 0.591 4.926 4.340 -0.008 0.000 0.265 109 Q C -1.028 174.966 176.000 -0.009 0.000 0.989 109 Q CA -0.577 55.216 55.803 -0.016 0.000 0.842 109 Q CB 2.009 30.739 28.738 -0.014 0.000 1.262 109 Q HN 0.615 nan 8.270 nan 0.000 0.451 110 V N 2.677 122.583 119.914 -0.012 0.000 2.459 110 V HA 0.310 4.425 4.120 -0.008 0.000 0.295 110 V C -0.221 175.867 176.094 -0.009 0.000 1.029 110 V CA -0.718 61.573 62.300 -0.014 0.000 0.874 110 V CB 1.603 33.408 31.823 -0.029 0.000 0.985 110 V HN 0.795 nan 8.190 nan 0.000 0.438 111 E N 3.148 123.349 120.200 0.003 0.000 2.191 111 E HA 0.615 4.960 4.350 -0.008 0.000 0.263 111 E C 0.183 176.806 176.600 0.037 0.000 0.881 111 E CA -0.653 55.763 56.400 0.026 0.000 0.757 111 E CB 1.921 31.650 29.700 0.048 0.000 1.147 111 E HN 1.075 nan 8.360 nan 0.000 0.414 112 G N 2.372 111.188 108.800 0.028 0.000 2.402 112 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.241 112 G HA3 -0.025 3.930 3.960 -0.008 0.000 0.241 112 G C 0.063 174.612 174.900 -0.585 0.000 0.871 112 G CA -0.114 44.986 45.100 0.001 0.000 1.232 112 G HN 0.870 nan 8.290 nan 0.000 0.369 113 G N -0.112 108.305 108.800 -0.638 0.000 2.519 113 G HA2 1.140 5.095 3.960 -0.008 0.000 0.307 113 G HA3 1.140 5.095 3.960 -0.008 0.000 0.307 113 G C -0.309 174.072 174.900 -0.864 0.000 1.266 113 G CA -0.007 44.594 45.100 -0.832 0.000 0.970 113 G HN 2.049 nan 8.290 nan 0.000 0.481 114 A N 1.920 124.166 122.820 -0.957 0.000 2.589 114 A HA 0.870 5.185 4.320 -0.008 0.000 0.296 114 A C -3.131 174.319 177.584 -0.223 0.000 1.062 114 A CA -1.235 50.510 52.037 -0.487 0.000 0.686 114 A CB 2.301 21.116 19.000 -0.309 0.000 1.282 114 A HN 0.539 nan 8.150 nan 0.000 0.404 115 P HA 0.170 nan 4.420 nan 0.000 0.282 115 P C 0.348 177.613 177.300 -0.058 0.000 1.274 115 P CA -0.204 62.882 63.100 -0.022 0.000 0.770 115 P CB 1.038 32.758 31.700 0.035 0.000 0.867 116 R N 3.459 123.915 120.500 -0.072 0.000 2.211 116 R HA -0.157 4.178 4.340 -0.008 0.000 0.240 116 R C 1.935 178.211 176.300 -0.040 0.000 1.144 116 R CA 1.616 57.675 56.100 -0.069 0.000 0.992 116 R CB -1.486 28.781 30.300 -0.055 0.000 0.869 116 R HN 0.559 nan 8.270 nan 0.000 0.462 117 A N 0.793 123.598 122.820 -0.024 0.000 1.969 117 A HA -0.136 4.179 4.320 -0.008 0.000 0.218 117 A C 1.381 178.953 177.584 -0.021 0.000 1.169 117 A CA 1.447 53.473 52.037 -0.018 0.000 0.635 117 A CB -0.298 18.695 19.000 -0.012 0.000 0.810 117 A HN 0.409 nan 8.150 nan 0.000 0.445 118 N N -1.371 117.317 118.700 -0.021 0.000 2.230 118 N HA 0.275 5.010 4.740 -0.008 0.000 0.202 118 N C -0.556 174.941 175.510 -0.021 0.000 1.119 118 N CA -0.181 52.858 53.050 -0.018 0.000 0.851 118 N CB 0.495 38.977 38.487 -0.008 0.000 0.990 118 N HN 0.333 nan 8.380 nan 0.000 0.497 119 L N 1.154 122.357 121.223 -0.035 0.000 2.264 119 L HA 0.393 4.728 4.340 -0.008 0.000 0.289 119 L C -0.481 176.369 176.870 -0.033 0.000 1.044 119 L CA -0.001 54.814 54.840 -0.041 0.000 0.807 119 L CB 1.008 43.021 42.059 -0.076 0.000 1.192 119 L HN -0.079 nan 8.230 nan 0.000 0.425 120 T N 4.082 118.622 114.554 -0.023 0.000 2.823 120 T HA 0.632 4.977 4.350 -0.008 0.000 0.279 120 T C -0.631 174.059 174.700 -0.017 0.000 0.998 120 T CA -0.474 61.614 62.100 -0.019 0.000 0.994 120 T CB 1.647 70.506 68.868 -0.015 0.000 0.960 120 T HN 0.264 nan 8.240 nan 0.000 0.448 121 V N 3.236 123.140 119.914 -0.016 0.000 2.459 121 V HA 0.730 4.845 4.120 -0.008 0.000 0.295 121 V C -0.247 175.844 176.094 -0.006 0.000 1.029 121 V CA -0.825 61.468 62.300 -0.012 0.000 0.874 121 V CB 1.564 33.377 31.823 -0.016 0.000 0.985 121 V HN 0.717 nan 8.190 nan 0.000 0.438 122 V N 6.513 126.428 119.914 0.001 0.000 2.524 122 V HA 0.580 4.695 4.120 -0.008 0.000 0.297 122 V C -0.772 175.334 176.094 0.020 0.000 1.035 122 V CA -0.441 61.864 62.300 0.008 0.000 0.867 122 V CB 1.599 33.427 31.823 0.007 0.000 1.004 122 V HN 0.746 nan 8.190 nan 0.000 0.426 123 L N 6.853 128.090 121.223 0.024 0.000 2.349 123 L HA 0.578 4.913 4.340 -0.008 0.000 0.275 123 L C -0.367 176.547 176.870 0.073 0.000 1.115 123 L CA -0.066 54.801 54.840 0.045 0.000 0.820 123 L CB 1.183 43.258 42.059 0.026 0.000 1.135 123 L HN 0.590 nan 8.230 nan 0.000 0.445 124 L N 3.227 124.516 121.223 0.110 0.000 2.250 124 L HA 0.655 4.990 4.340 -0.008 0.000 0.252 124 L C -0.348 176.613 176.870 0.152 0.000 1.054 124 L CA -0.754 54.145 54.840 0.099 0.000 0.856 124 L CB 1.786 43.874 42.059 0.047 0.000 1.443 124 L HN 0.437 nan 8.230 nan 0.000 0.427 125 R N 0.135 120.645 120.500 0.016 0.000 2.521 125 R HA 0.533 4.868 4.340 -0.008 0.000 0.295 125 R C 0.051 176.235 176.300 -0.194 0.000 1.183 125 R CA 0.492 56.456 56.100 -0.228 0.000 0.957 125 R CB 1.050 31.228 30.300 -0.204 0.000 1.171 125 R HN 0.852 nan 8.270 nan 0.000 0.494 126 G N 3.087 111.762 108.800 -0.207 0.000 2.574 126 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.286 126 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.286 126 G C 0.228 175.086 174.900 -0.068 0.000 1.212 126 G CA 0.468 45.489 45.100 -0.132 0.000 0.979 126 G HN 0.583 nan 8.290 nan 0.000 0.557 127 E N 0.843 121.011 120.200 -0.053 0.000 2.394 127 E HA 0.323 4.668 4.350 -0.008 0.000 0.191 127 E C 0.601 177.188 176.600 -0.022 0.000 1.044 127 E CA 0.155 56.537 56.400 -0.029 0.000 0.939 127 E CB 0.082 29.768 29.700 -0.025 0.000 1.089 127 E HN 0.404 nan 8.360 nan 0.000 0.456 128 K N 1.127 121.511 120.400 -0.026 0.000 2.293 128 K HA 0.188 4.503 4.320 -0.008 0.000 0.267 128 K C -0.668 175.936 176.600 0.008 0.000 1.010 128 K CA -0.381 55.899 56.287 -0.011 0.000 0.875 128 K CB 0.654 33.144 32.500 -0.017 0.000 1.106 128 K HN 0.033 nan 8.250 nan 0.000 0.450 129 E N 3.714 123.922 120.200 0.013 0.000 2.376 129 E HA -0.031 4.314 4.350 -0.008 0.000 0.266 129 E C 0.290 176.912 176.600 0.037 0.000 1.009 129 E CA -0.264 56.151 56.400 0.025 0.000 0.902 129 E CB 0.789 30.498 29.700 0.015 0.000 0.972 129 E HN 0.395 nan 8.360 nan 0.000 0.439 130 L N 2.643 123.897 121.223 0.052 0.000 2.379 130 L HA 0.206 4.541 4.340 -0.008 0.000 0.190 130 L C 0.601 177.492 176.870 0.035 0.000 1.111 130 L CA 1.266 56.140 54.840 0.058 0.000 0.820 130 L CB -0.276 41.838 42.059 0.092 0.000 1.046 130 L HN 0.340 nan 8.230 nan 0.000 0.485 131 K N -0.295 120.121 120.400 0.027 0.000 2.328 131 K HA 0.570 4.885 4.320 -0.008 0.000 0.246 131 K C -0.808 175.797 176.600 0.008 0.000 0.955 131 K CA -0.745 55.549 56.287 0.012 0.000 0.817 131 K CB 1.984 34.486 32.500 0.002 0.000 1.208 131 K HN -0.057 nan 8.250 nan 0.000 0.432 132 R N 3.096 123.597 120.500 0.002 0.000 2.810 132 R HA 0.203 4.538 4.340 -0.008 0.000 0.280 132 R C -1.522 174.774 176.300 -0.006 0.000 1.517 132 R CA -0.230 55.869 56.100 -0.001 0.000 1.063 132 R CB 0.976 31.276 30.300 0.000 0.000 1.275 132 R HN 0.741 nan 8.270 nan 0.000 0.464 133 E N 3.472 123.667 120.200 -0.009 0.000 2.359 133 E HA 0.507 4.852 4.350 -0.008 0.000 0.266 133 E C -2.590 174.001 176.600 -0.015 0.000 0.920 133 E CA -2.299 54.094 56.400 -0.012 0.000 0.788 133 E CB 2.827 32.520 29.700 -0.012 0.000 1.279 133 E HN 0.363 nan 8.360 nan 0.000 0.438 134 P HA 0.078 nan 4.420 nan 0.000 0.274 134 P C -1.205 176.081 177.300 -0.024 0.000 1.231 134 P CA -0.249 62.839 63.100 -0.021 0.000 0.790 134 P CB 0.779 32.468 31.700 -0.019 0.000 0.951 135 A N 2.558 125.359 122.820 -0.031 0.000 2.404 135 A HA 0.461 4.776 4.320 -0.008 0.000 0.273 135 A C -0.147 177.417 177.584 -0.033 0.000 1.144 135 A CA -0.156 51.859 52.037 -0.037 0.000 0.806 135 A CB -0.267 18.700 19.000 -0.054 0.000 1.080 135 A HN 0.393 nan 8.150 nan 0.000 0.509 136 V N 2.232 122.131 119.914 -0.026 0.000 2.841 136 V HA 0.796 4.911 4.120 -0.008 0.000 0.310 136 V C 0.626 176.712 176.094 -0.014 0.000 1.090 136 V CA 0.571 62.859 62.300 -0.019 0.000 0.930 136 V CB 1.491 33.306 31.823 -0.014 0.000 1.014 136 V HN 2.204 nan 8.190 nan 0.000 0.425 137 G N 3.514 112.310 108.800 -0.008 0.000 2.796 137 G HA2 0.092 4.047 3.960 -0.008 0.000 0.571 137 G HA3 0.092 4.047 3.960 -0.008 0.000 0.571 137 G C -0.793 174.107 174.900 0.000 0.000 1.370 137 G CA 0.248 45.347 45.100 -0.002 0.000 0.856 137 G HN 1.175 nan 8.290 nan 0.000 0.538 138 E N 0.038 120.243 120.200 0.007 0.000 2.334 138 E HA 0.623 4.968 4.350 -0.008 0.000 0.280 138 E C -2.430 174.179 176.600 0.014 0.000 0.899 138 E CA -1.121 55.287 56.400 0.014 0.000 0.813 138 E CB 1.149 30.866 29.700 0.029 0.000 1.318 138 E HN 0.578 nan 8.360 nan 0.000 0.399 139 P HA 0.449 nan 4.420 nan 0.000 0.275 139 P C -1.147 176.151 177.300 -0.003 0.000 1.227 139 P CA -0.513 62.591 63.100 0.007 0.000 0.781 139 P CB 1.283 32.987 31.700 0.007 0.000 0.906 140 A N 2.288 125.102 122.820 -0.010 0.000 2.425 140 A HA 0.280 4.595 4.320 -0.008 0.000 0.249 140 A C 0.160 177.733 177.584 -0.018 0.000 1.084 140 A CA 0.046 52.073 52.037 -0.017 0.000 0.781 140 A CB 0.022 19.006 19.000 -0.026 0.000 1.019 140 A HN 0.631 nan 8.150 nan 0.000 0.490 141 E N -0.361 119.828 120.200 -0.019 0.000 2.378 141 E HA 0.679 5.024 4.350 -0.008 0.000 0.265 141 E C -1.610 174.975 176.600 -0.024 0.000 0.932 141 E CA -0.798 55.589 56.400 -0.023 0.000 0.795 141 E CB 2.468 32.154 29.700 -0.024 0.000 1.296 141 E HN 0.569 nan 8.360 nan 0.000 0.438 142 V N 0.792 120.689 119.914 -0.029 0.000 2.852 142 V HA 0.504 4.619 4.120 -0.008 0.000 0.300 142 V C -1.681 174.389 176.094 -0.039 0.000 1.205 142 V CA -0.125 62.157 62.300 -0.029 0.000 0.940 142 V CB 2.181 33.990 31.823 -0.023 0.000 1.047 142 V HN 0.749 nan 8.190 nan 0.000 0.429 143 T N 3.954 118.484 114.554 -0.040 0.000 2.907 143 T HA 0.808 5.153 4.350 -0.008 0.000 0.292 143 T C -0.712 173.957 174.700 -0.051 0.000 1.043 143 T CA -0.552 61.516 62.100 -0.054 0.000 1.003 143 T CB 1.841 70.678 68.868 -0.052 0.000 1.084 143 T HN 0.966 nan 8.240 nan 0.000 0.483 144 T N 1.211 115.724 114.554 -0.070 0.000 2.885 144 T HA 0.648 4.993 4.350 -0.008 0.000 0.322 144 T C -1.493 173.153 174.700 -0.091 0.000 1.387 144 T CA -0.628 61.434 62.100 -0.062 0.000 1.041 144 T CB 1.492 70.332 68.868 -0.047 0.000 1.287 144 T HN 0.822 nan 8.240 nan 0.000 0.491 145 T N 0.871 115.382 114.554 -0.071 0.000 2.792 145 T HA 0.717 5.062 4.350 -0.008 0.000 0.280 145 T C -0.581 174.077 174.700 -0.070 0.000 0.990 145 T CA -0.717 61.335 62.100 -0.081 0.000 0.960 145 T CB 1.319 70.155 68.868 -0.052 0.000 0.939 145 T HN 0.421 nan 8.240 nan 0.000 0.439 146 V N 4.145 123.992 119.914 -0.113 0.000 2.398 146 V HA 0.387 4.502 4.120 -0.008 0.000 0.286 146 V C -0.010 176.079 176.094 -0.010 0.000 1.026 146 V CA -0.969 61.289 62.300 -0.070 0.000 0.868 146 V CB 1.440 33.129 31.823 -0.223 0.000 0.982 146 V HN 0.909 nan 8.190 nan 0.000 0.443 147 L N 7.143 128.410 121.223 0.073 0.000 2.325 147 L HA 0.361 4.696 4.340 -0.008 0.000 0.284 147 L C 0.053 177.031 176.870 0.180 0.000 1.089 147 L CA 0.446 55.335 54.840 0.081 0.000 0.836 147 L CB 0.912 43.014 42.059 0.072 0.000 1.184 147 L HN 0.482 nan 8.230 nan 0.000 0.444 148 V N 6.448 126.442 119.914 0.135 0.000 2.599 148 V HA 0.148 4.263 4.120 -0.008 0.000 0.300 148 V C 0.657 176.885 176.094 0.224 0.000 1.034 148 V CA 0.143 62.591 62.300 0.247 0.000 1.115 148 V CB 0.224 32.097 31.823 0.083 0.000 0.934 148 V HN 0.770 nan 8.190 nan 0.000 0.485 149 R N 3.395 124.077 120.500 0.303 0.000 2.892 149 R HA 0.524 4.859 4.340 -0.008 0.000 0.265 149 R C 0.900 177.205 176.300 0.008 0.000 1.025 149 R CA -0.977 55.099 56.100 -0.040 0.000 0.982 149 R CB 1.706 31.772 30.300 -0.390 0.000 1.185 149 R HN 0.496 nan 8.270 nan 0.000 0.484 150 R N 0.353 120.846 120.500 -0.011 0.000 2.148 150 R HA -0.144 4.191 4.340 -0.008 0.000 0.227 150 R C 1.171 177.494 176.300 0.039 0.000 1.103 150 R CA 1.355 57.474 56.100 0.031 0.000 0.983 150 R CB -0.123 30.185 30.300 0.012 0.000 0.874 150 R HN 0.598 nan 8.270 nan 0.000 0.451 151 D N 0.598 120.978 120.400 -0.034 0.000 2.144 151 D HA -0.144 4.491 4.640 -0.008 0.000 0.200 151 D C 1.407 177.725 176.300 0.030 0.000 0.978 151 D CA 1.255 55.228 54.000 -0.044 0.000 0.833 151 D CB -0.073 40.648 40.800 -0.131 0.000 0.961 151 D HN 0.408 nan 8.370 nan 0.000 0.470 152 H N -1.112 117.991 119.070 0.054 0.000 2.518 152 H HA -0.093 4.457 4.556 -0.009 0.000 0.289 152 H C 0.754 176.102 175.328 0.032 0.000 1.051 152 H CA 0.395 56.475 56.048 0.054 0.000 1.280 152 H CB -0.126 29.699 29.762 0.105 0.000 1.380 152 H HN 0.232 nan 8.280 nan 0.000 0.566 153 H N 0.262 119.372 119.070 0.066 0.000 3.125 153 H HA -0.055 4.496 4.556 -0.009 0.000 0.310 153 H C 1.260 176.549 175.328 -0.065 0.000 0.980 153 H CA 1.450 57.480 56.048 -0.031 0.000 1.422 153 H CB 0.225 29.980 29.762 -0.012 0.000 1.432 153 H HN 0.715 nan 8.280 nan 0.000 0.577 154 G N 3.016 111.640 108.800 -0.294 0.000 2.258 154 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.233 154 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.233 154 G C 0.408 175.199 174.900 -0.182 0.000 1.006 154 G CA 0.186 45.175 45.100 -0.184 0.000 0.620 154 G HN 0.956 nan 8.290 nan 0.000 0.511 155 A N 0.883 123.606 122.820 -0.162 0.000 2.511 155 A HA 0.521 4.836 4.320 -0.008 0.000 0.242 155 A C 0.518 177.885 177.584 -0.362 0.000 1.069 155 A CA 0.853 52.736 52.037 -0.258 0.000 0.763 155 A CB -0.094 18.771 19.000 -0.225 0.000 1.001 155 A HN 1.415 nan 8.150 nan 0.000 0.498 156 N N 1.620 120.052 118.700 -0.446 0.000 2.371 156 N HA 0.593 5.328 4.740 -0.008 0.000 0.291 156 N C -1.561 173.745 175.510 -0.341 0.000 1.053 156 N CA -0.542 52.315 53.050 -0.322 0.000 0.870 156 N CB 1.275 39.645 38.487 -0.196 0.000 1.503 156 N HN 0.277 nan 8.380 nan 0.000 0.485 157 F N 1.037 121.001 119.950 0.024 0.000 2.408 157 F HA 0.627 5.149 4.527 -0.009 0.000 0.325 157 F C 1.094 176.934 175.800 0.067 0.000 1.082 157 F CA -0.450 57.585 58.000 0.059 0.000 1.032 157 F CB 1.646 40.706 39.000 0.101 0.000 1.259 157 F HN 0.680 nan 8.300 nan 0.000 0.503 158 S N -0.618 115.222 115.700 0.232 0.000 2.625 158 S HA 0.638 5.103 4.470 -0.008 0.000 0.271 158 S C -1.617 173.042 174.600 0.099 0.000 1.161 158 S CA -1.014 57.269 58.200 0.138 0.000 0.820 158 S CB 1.420 64.668 63.200 0.079 0.000 1.137 158 S HN 0.974 nan 8.310 nan 0.000 0.470 159 c N 1.272 119.909 118.600 0.062 0.000 2.455 159 c HA 0.886 5.451 4.570 -0.008 0.000 0.320 159 c C -0.330 173.777 174.090 0.030 0.000 1.226 159 c CA -0.245 56.106 56.329 0.038 0.000 1.569 159 c CB 0.719 43.242 42.510 0.020 0.000 2.200 159 c HN 1.088 nan 8.230 nan 0.000 0.491 160 R N 3.019 123.533 120.500 0.023 0.000 2.744 160 R HA 0.723 5.058 4.340 -0.008 0.000 0.279 160 R C -0.705 175.602 176.300 0.012 0.000 0.977 160 R CA -0.091 56.021 56.100 0.019 0.000 0.906 160 R CB 2.069 32.380 30.300 0.019 0.000 1.197 160 R HN 0.883 nan 8.270 nan 0.000 0.463 161 T N -0.221 114.340 114.554 0.012 0.000 2.855 161 T HA 0.476 4.821 4.350 -0.008 0.000 0.281 161 T C -0.579 174.130 174.700 0.015 0.000 1.007 161 T CA -0.907 61.196 62.100 0.005 0.000 1.009 161 T CB 1.787 70.652 68.868 -0.004 0.000 0.983 161 T HN 0.573 nan 8.240 nan 0.000 0.455 162 E N 1.446 121.651 120.200 0.008 0.000 2.220 162 E HA 0.378 4.723 4.350 -0.008 0.000 0.256 162 E C -1.394 175.217 176.600 0.018 0.000 0.881 162 E CA -0.821 55.587 56.400 0.012 0.000 0.766 162 E CB 1.876 31.573 29.700 -0.005 0.000 1.187 162 E HN 0.439 nan 8.360 nan 0.000 0.419 163 L N 3.755 125.015 121.223 0.063 0.000 2.314 163 L HA 0.242 4.577 4.340 -0.008 0.000 0.275 163 L C -0.605 176.317 176.870 0.087 0.000 1.068 163 L CA -0.238 54.660 54.840 0.097 0.000 0.894 163 L CB 0.427 42.600 42.059 0.191 0.000 1.275 163 L HN 0.378 nan 8.230 nan 0.000 0.432 164 D N 4.699 125.104 120.400 0.008 0.000 2.402 164 D HA 0.134 4.769 4.640 -0.008 0.000 0.235 164 D C 0.459 176.732 176.300 -0.045 0.000 1.226 164 D CA 0.103 54.075 54.000 -0.046 0.000 0.918 164 D CB 0.636 41.407 40.800 -0.048 0.000 1.043 164 D HN 0.551 nan 8.370 nan 0.000 0.506 165 L N 3.556 124.734 121.223 -0.076 0.000 2.872 165 L HA 0.249 4.583 4.340 -0.008 0.000 0.245 165 L C 2.110 178.911 176.870 -0.114 0.000 1.211 165 L CA -0.300 54.495 54.840 -0.075 0.000 1.013 165 L CB 0.266 42.297 42.059 -0.046 0.000 1.326 165 L HN 0.091 nan 8.230 nan 0.000 0.525 166 R N 1.418 121.844 120.500 -0.124 0.000 2.062 166 R HA -0.065 4.270 4.340 -0.008 0.000 0.231 166 R C -0.401 175.856 176.300 -0.071 0.000 1.136 166 R CA 1.220 57.252 56.100 -0.112 0.000 0.948 166 R CB -1.261 28.974 30.300 -0.109 0.000 0.845 166 R HN 0.289 nan 8.270 nan 0.000 0.430 167 P HA -0.135 nan 4.420 nan 0.000 0.228 167 P C 0.213 177.494 177.300 -0.031 0.000 1.151 167 P CA 1.268 64.344 63.100 -0.039 0.000 0.770 167 P CB 0.061 31.740 31.700 -0.034 0.000 0.786 168 Q N -1.045 118.733 119.800 -0.037 0.000 2.246 168 Q HA 0.305 4.640 4.340 -0.008 0.000 0.202 168 Q C 1.249 177.235 176.000 -0.024 0.000 0.883 168 Q CA 0.560 56.349 55.803 -0.024 0.000 0.952 168 Q CB 0.197 28.920 28.738 -0.025 0.000 1.078 168 Q HN 0.260 nan 8.270 nan 0.000 0.493 169 G N 0.756 109.536 108.800 -0.034 0.000 2.234 169 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.235 169 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.235 169 G C 0.436 175.312 174.900 -0.040 0.000 0.997 169 G CA 0.207 45.291 45.100 -0.027 0.000 0.623 169 G HN 0.253 nan 8.290 nan 0.000 0.514 170 L N -0.152 121.030 121.223 -0.069 0.000 2.650 170 L HA 0.644 4.979 4.340 -0.008 0.000 0.145 170 L C 1.314 178.081 176.870 -0.173 0.000 1.710 170 L CA -0.207 54.584 54.840 -0.082 0.000 3.000 170 L CB -0.195 41.810 42.059 -0.091 0.000 3.029 170 L HN 0.356 nan 8.230 nan 0.000 0.800 171 E N -0.389 119.585 120.200 -0.377 0.000 2.449 171 E HA 0.463 4.808 4.350 -0.008 0.000 0.254 171 E C -1.551 174.596 176.600 -0.755 0.000 0.907 171 E CA -0.928 55.108 56.400 -0.606 0.000 0.840 171 E CB 1.872 31.056 29.700 -0.859 0.000 1.459 171 E HN 0.090 nan 8.360 nan 0.000 0.407 172 L N 1.418 122.249 121.223 -0.654 0.000 2.276 172 L HA 0.415 4.750 4.340 -0.008 0.000 0.286 172 L C -1.726 174.850 176.870 -0.490 0.000 1.024 172 L CA -0.163 54.423 54.840 -0.423 0.000 0.826 172 L CB 0.024 41.951 42.059 -0.221 0.000 1.211 172 L HN 0.335 nan 8.230 nan 0.000 0.422 173 F N 3.858 123.795 119.950 -0.022 0.000 2.405 173 F HA 0.499 5.023 4.527 -0.005 0.000 0.355 173 F C 0.539 176.337 175.800 -0.003 0.000 1.121 173 F CA -0.472 57.528 58.000 0.000 0.000 1.112 173 F CB 0.975 39.989 39.000 0.024 0.000 1.126 173 F HN 0.542 nan 8.300 nan 0.000 0.481 174 E N 1.838 122.127 120.200 0.148 0.000 2.263 174 E HA 0.642 4.987 4.350 -0.008 0.000 0.264 174 E C -1.559 175.093 176.600 0.086 0.000 0.923 174 E CA -1.336 55.117 56.400 0.088 0.000 0.802 174 E CB 2.169 31.892 29.700 0.038 0.000 1.228 174 E HN 0.562 nan 8.360 nan 0.000 0.417 175 N N -0.128 118.607 118.700 0.058 0.000 2.336 175 N HA 0.297 5.032 4.740 -0.008 0.000 0.290 175 N C -1.751 173.780 175.510 0.036 0.000 1.058 175 N CA -0.573 52.507 53.050 0.050 0.000 0.865 175 N CB 2.369 40.883 38.487 0.046 0.000 1.581 175 N HN 0.359 nan 8.380 nan 0.000 0.480 176 T N 0.399 114.973 114.554 0.035 0.000 2.797 176 T HA 0.442 4.787 4.350 -0.008 0.000 0.279 176 T C 0.407 175.126 174.700 0.032 0.000 0.991 176 T CA -0.782 61.336 62.100 0.031 0.000 0.979 176 T CB 1.069 69.953 68.868 0.028 0.000 0.943 176 T HN 0.522 nan 8.240 nan 0.000 0.444 177 S N 2.278 117.998 115.700 0.034 0.000 2.634 177 S HA 0.661 5.126 4.470 -0.008 0.000 0.261 177 S C 0.633 175.258 174.600 0.042 0.000 1.271 177 S CA -0.850 57.371 58.200 0.036 0.000 0.985 177 S CB 0.368 63.590 63.200 0.037 0.000 0.968 177 S HN 0.972 nan 8.310 nan 0.000 0.568 178 A N 1.723 124.569 122.820 0.044 0.000 2.425 178 A HA 0.534 4.848 4.320 -0.008 0.000 0.242 178 A C -2.082 175.541 177.584 0.065 0.000 1.077 178 A CA -1.406 50.659 52.037 0.046 0.000 0.781 178 A CB -0.710 18.318 19.000 0.046 0.000 1.020 178 A HN 0.783 nan 8.150 nan 0.000 0.494 179 P HA 0.156 nan 4.420 nan 0.000 0.286 179 P C -1.304 176.068 177.300 0.120 0.000 1.269 179 P CA 0.017 63.164 63.100 0.078 0.000 0.787 179 P CB 0.549 32.263 31.700 0.024 0.000 0.920 180 Y N 4.326 124.660 120.300 0.056 0.000 2.404 180 Y HA 0.139 4.683 4.550 -0.009 0.000 0.344 180 Y C 0.087 176.033 175.900 0.076 0.000 0.995 180 Y CA -0.222 57.914 58.100 0.060 0.000 1.201 180 Y CB 0.773 39.279 38.460 0.076 0.000 1.151 180 Y HN 0.302 nan 8.280 nan 0.000 0.517 181 Q N 7.412 126.916 119.800 -0.493 0.000 2.340 181 Q HA 0.298 4.633 4.340 -0.008 0.000 0.259 181 Q C -1.304 174.195 176.000 -0.836 0.000 0.964 181 Q CA -1.105 54.390 55.803 -0.514 0.000 0.900 181 Q CB 2.301 30.847 28.738 -0.320 0.000 1.228 181 Q HN 0.704 nan 8.270 nan 0.000 0.449 182 L N 2.751 123.566 121.223 -0.680 0.000 2.305 182 L HA 0.200 4.535 4.340 -0.008 0.000 0.281 182 L C -0.571 175.938 176.870 -0.601 0.000 1.085 182 L CA 0.403 54.898 54.840 -0.574 0.000 0.813 182 L CB 1.031 43.013 42.059 -0.128 0.000 1.157 182 L HN 0.520 nan 8.230 nan 0.000 0.436 183 Q N 4.178 123.539 119.800 -0.732 0.000 2.327 183 Q HA 0.412 4.747 4.340 -0.008 0.000 0.270 183 Q C -0.556 175.209 176.000 -0.391 0.000 1.022 183 Q CA -0.537 54.577 55.803 -1.147 0.000 0.773 183 Q CB 1.840 29.170 28.738 -2.347 0.000 1.251 183 Q HN 0.810 nan 8.270 nan 0.000 0.457 184 T N -0.777 113.818 114.554 0.068 0.000 2.936 184 T HA 0.845 5.190 4.350 -0.008 0.000 0.282 184 T C -0.356 174.676 174.700 0.553 0.000 1.003 184 T CA -0.585 61.662 62.100 0.245 0.000 1.005 184 T CB 0.878 69.835 68.868 0.148 0.000 1.097 184 T HN 0.435 nan 8.240 nan 0.000 0.532 185 F N -1.337 118.817 119.950 0.340 0.000 2.688 185 F HA 0.731 5.253 4.527 -0.008 0.000 0.308 185 F C -1.484 174.413 175.800 0.161 0.000 1.117 185 F CA -1.559 56.603 58.000 0.270 0.000 0.976 185 F CB 0.789 39.969 39.000 0.299 0.000 1.291 185 F HN 0.619 nan 8.300 nan 0.000 0.439 186 V N 3.430 123.513 119.914 0.283 0.000 2.732 186 V HA 0.784 4.899 4.120 -0.008 0.000 0.310 186 V C -1.360 174.882 176.094 0.247 0.000 1.053 186 V CA -0.853 61.550 62.300 0.173 0.000 0.957 186 V CB 1.928 33.809 31.823 0.097 0.000 1.018 186 V HN 0.859 nan 8.190 nan 0.000 0.452 187 L N 6.297 127.632 121.223 0.187 0.000 2.381 187 L HA 0.719 5.054 4.340 -0.008 0.000 0.268 187 L C -1.939 174.987 176.870 0.093 0.000 0.997 187 L CA -1.143 53.796 54.840 0.164 0.000 0.818 187 L CB 1.679 43.860 42.059 0.204 0.000 1.310 187 L HN 0.757 nan 8.230 nan 0.000 0.416 188 P HA 0.008 nan 4.420 nan 0.000 0.261 188 P C -0.708 176.622 177.300 0.049 0.000 1.101 188 P CA 0.833 63.961 63.100 0.047 0.000 0.751 188 P CB -0.031 31.691 31.700 0.037 0.000 0.683 189 A N 1.417 124.245 122.820 0.014 0.000 4.989 189 A HA 0.698 5.013 4.320 -0.008 0.000 0.238 189 A C 0.205 177.721 177.584 -0.114 0.000 0.962 189 A CA 0.631 52.650 52.037 -0.030 0.000 0.608 189 A CB 0.194 19.203 19.000 0.015 0.000 1.893 189 A HN 1.228 nan 8.150 nan 0.000 0.923 190 T N 0.000 114.417 114.554 -0.229 0.000 3.816 190 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 190 T CA 0.000 61.869 62.100 -0.385 0.000 1.349 190 T CB 0.000 68.422 68.868 -0.744 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658