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 2auk_1_B DATA FIRST_RESID 8 DATA SEQUENCE ESSIQVKNKG SIKLSNVKSV VNSSGKLVIT SRNTELKLID EFGRTKESYK DATA SEQUENCE VPYGAVLAKG DGEQVAGGET VANWDPHTMP VITEVSGFVR FTDMIDGQTI DATA SEQUENCE TRQTDELTGL SSLVVLDSAE RTAGGKDLRP ALKIVDAQGN DVLIPGTDMP DATA SEQUENCE AQYFLPGKAI VQLEDGVQIS SGDTLARIPQ E 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.415 176.600 -0.309 0.000 1.382 8 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 8 E CB 0.000 29.709 29.700 0.016 0.000 0.812 9 S N -0.553 114.677 115.700 -0.782 0.000 2.702 9 S HA 0.229 4.699 4.470 0.000 0.000 0.257 9 S C -0.006 173.646 174.600 -1.579 0.000 0.981 9 S CA 0.404 57.764 58.200 -1.401 0.000 1.414 9 S CB 0.438 63.230 63.200 -0.680 0.000 1.239 9 S HN 0.588 nan 8.310 nan 0.000 0.676 10 S N 0.488 115.466 115.700 -1.203 0.000 2.567 10 S HA 0.753 5.223 4.470 0.000 0.000 0.270 10 S C -1.503 172.911 174.600 -0.310 0.000 1.152 10 S CA -0.941 56.859 58.200 -0.665 0.000 0.835 10 S CB 0.831 63.809 63.200 -0.370 0.000 1.115 10 S HN 0.330 nan 8.310 nan 0.000 0.459 11 I N 1.249 121.732 120.570 -0.145 0.000 2.465 11 I HA 0.477 4.647 4.170 0.000 0.000 0.291 11 I C -1.003 174.966 176.117 -0.247 0.000 1.014 11 I CA -0.503 60.660 61.300 -0.229 0.000 1.093 11 I CB 2.133 39.950 38.000 -0.305 0.000 1.267 11 I HN 0.595 nan 8.210 nan 0.000 0.431 12 Q N 4.359 124.006 119.800 -0.255 0.000 2.325 12 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 12 Q C -0.693 175.229 176.000 -0.131 0.000 1.020 12 Q CA -0.410 55.304 55.803 -0.148 0.000 0.785 12 Q CB 2.468 31.160 28.738 -0.077 0.000 1.259 12 Q HN 0.434 nan 8.270 nan 0.000 0.452 13 V N 3.319 123.183 119.914 -0.083 0.000 2.843 13 V HA 0.006 4.126 4.120 0.000 0.000 0.305 13 V C 0.604 176.733 176.094 0.059 0.000 1.065 13 V CA 0.707 63.020 62.300 0.021 0.000 1.116 13 V CB 1.056 32.895 31.823 0.026 0.000 0.968 13 V HN 0.799 nan 8.190 nan 0.000 0.487 14 K N 2.976 123.443 120.400 0.112 0.000 2.276 14 K HA 0.228 4.548 4.320 0.000 0.000 0.198 14 K C 0.427 177.063 176.600 0.059 0.000 1.052 14 K CA 0.138 56.475 56.287 0.083 0.000 0.984 14 K CB 0.211 32.771 32.500 0.101 0.000 0.836 14 K HN 0.585 nan 8.250 nan 0.000 0.490 15 N N 1.736 120.475 118.700 0.065 0.000 2.459 15 N HA 0.115 4.855 4.740 0.000 0.000 0.288 15 N C -1.003 174.528 175.510 0.035 0.000 1.186 15 N CA -0.430 52.648 53.050 0.046 0.000 0.917 15 N CB 1.493 40.011 38.487 0.051 0.000 1.219 15 N HN 0.043 nan 8.380 nan 0.000 0.525 16 K N -0.615 119.797 120.400 0.020 0.000 2.218 16 K HA 0.684 5.004 4.320 0.000 0.000 0.276 16 K C 0.235 176.838 176.600 0.005 0.000 1.022 16 K CA -0.577 55.715 56.287 0.008 0.000 0.946 16 K CB 0.987 33.485 32.500 -0.003 0.000 1.000 16 K HN 0.586 nan 8.250 nan 0.000 0.468 17 G N 0.583 109.384 108.800 0.002 0.000 2.356 17 G HA2 0.257 4.217 3.960 0.000 0.000 0.281 17 G HA3 0.257 4.217 3.960 0.000 0.000 0.281 17 G C -1.539 173.361 174.900 0.001 0.000 1.246 17 G CA -0.457 44.642 45.100 -0.002 0.000 0.889 17 G HN 0.865 nan 8.290 nan 0.000 0.486 18 S N -0.458 115.246 115.700 0.006 0.000 2.536 18 S HA 0.734 5.204 4.470 0.000 0.000 0.298 18 S C -0.346 174.267 174.600 0.021 0.000 1.083 18 S CA -0.821 57.384 58.200 0.008 0.000 0.995 18 S CB 1.780 64.980 63.200 -0.000 0.000 1.058 18 S HN 0.671 nan 8.310 nan 0.000 0.488 19 I N 2.180 122.763 120.570 0.021 0.000 2.529 19 I HA 0.384 4.554 4.170 0.000 0.000 0.284 19 I C 0.413 176.547 176.117 0.028 0.000 1.082 19 I CA 0.199 61.517 61.300 0.030 0.000 1.406 19 I CB 0.703 38.717 38.000 0.023 0.000 1.405 19 I HN 0.827 nan 8.210 nan 0.000 0.548 20 K N 6.986 127.408 120.400 0.037 0.000 2.541 20 K HA 0.575 4.895 4.320 0.000 0.000 0.250 20 K C -1.564 175.055 176.600 0.033 0.000 0.950 20 K CA -0.567 55.738 56.287 0.030 0.000 0.805 20 K CB 1.540 34.057 32.500 0.028 0.000 1.166 20 K HN 0.459 nan 8.250 nan 0.000 0.430 21 L N 2.083 123.320 121.223 0.023 0.000 2.325 21 L HA 0.512 4.852 4.340 0.000 0.000 0.278 21 L C -0.259 176.620 176.870 0.015 0.000 1.023 21 L CA -0.693 54.159 54.840 0.020 0.000 0.811 21 L CB 2.063 44.130 42.059 0.013 0.000 1.249 21 L HN 0.566 nan 8.230 nan 0.000 0.431 22 S N 1.064 116.772 115.700 0.013 0.000 2.548 22 S HA 0.372 4.842 4.470 0.000 0.000 0.286 22 S C -0.358 174.246 174.600 0.006 0.000 1.098 22 S CA -0.683 57.522 58.200 0.009 0.000 0.930 22 S CB 1.533 64.738 63.200 0.009 0.000 1.070 22 S HN 0.732 nan 8.310 nan 0.000 0.480 23 N N 0.448 119.151 118.700 0.006 0.000 2.725 23 N HA -0.149 4.591 4.740 0.000 0.000 0.251 23 N C -0.713 174.801 175.510 0.006 0.000 1.031 23 N CA 0.543 53.597 53.050 0.006 0.000 0.720 23 N CB -1.107 37.382 38.487 0.004 0.000 0.930 23 N HN 0.409 nan 8.380 nan 0.000 0.543 24 V N -0.360 119.557 119.914 0.005 0.000 2.547 24 V HA 0.516 4.636 4.120 0.000 0.000 0.299 24 V C -0.051 176.045 176.094 0.004 0.000 1.040 24 V CA -0.483 61.819 62.300 0.002 0.000 0.913 24 V CB 1.785 33.606 31.823 -0.002 0.000 0.992 24 V HN 0.159 nan 8.190 nan 0.000 0.449 25 K N 3.975 124.377 120.400 0.004 0.000 2.443 25 K HA 0.689 5.009 4.320 0.000 0.000 0.252 25 K C -1.191 175.402 176.600 -0.013 0.000 0.933 25 K CA -0.412 55.879 56.287 0.006 0.000 0.792 25 K CB 2.131 34.646 32.500 0.026 0.000 1.185 25 K HN 0.876 nan 8.250 nan 0.000 0.425 26 S N 0.267 115.957 115.700 -0.017 0.000 2.564 26 S HA 0.709 5.179 4.470 0.000 0.000 0.274 26 S C -1.391 173.191 174.600 -0.030 0.000 1.124 26 S CA -0.820 57.360 58.200 -0.034 0.000 0.869 26 S CB 2.055 65.236 63.200 -0.031 0.000 1.105 26 S HN 0.326 nan 8.310 nan 0.000 0.472 27 V N 1.324 121.212 119.914 -0.043 0.000 2.971 27 V HA 0.713 4.833 4.120 0.000 0.000 0.309 27 V C -1.364 174.705 176.094 -0.042 0.000 1.130 27 V CA -0.640 61.638 62.300 -0.036 0.000 0.964 27 V CB 2.132 33.933 31.823 -0.037 0.000 1.029 27 V HN 1.000 nan 8.190 nan 0.000 0.427 28 V N 6.708 126.602 119.914 -0.034 0.000 2.407 28 V HA 0.455 4.575 4.120 0.000 0.000 0.278 28 V C 0.308 176.378 176.094 -0.039 0.000 1.037 28 V CA -0.466 61.813 62.300 -0.034 0.000 0.900 28 V CB 1.345 33.152 31.823 -0.027 0.000 0.983 28 V HN 1.078 nan 8.190 nan 0.000 0.459 29 N N 3.265 121.939 118.700 -0.043 0.000 2.620 29 N HA 0.171 4.911 4.740 0.000 0.000 0.307 29 N C 1.076 176.559 175.510 -0.044 0.000 1.316 29 N CA -0.108 52.913 53.050 -0.048 0.000 0.931 29 N CB 0.180 38.636 38.487 -0.053 0.000 1.116 29 N HN 0.469 nan 8.380 nan 0.000 0.573 30 S N -2.597 113.074 115.700 -0.049 0.000 2.593 30 S HA 0.109 4.579 4.470 0.000 0.000 0.217 30 S C 0.698 175.276 174.600 -0.036 0.000 0.966 30 S CA -0.169 58.003 58.200 -0.047 0.000 0.914 30 S CB -0.474 62.691 63.200 -0.058 0.000 0.776 30 S HN 0.453 nan 8.310 nan 0.000 0.523 31 S N 0.566 116.246 115.700 -0.033 0.000 2.557 31 S HA 0.497 4.967 4.470 0.000 0.000 0.223 31 S C 1.269 175.856 174.600 -0.023 0.000 0.969 31 S CA 0.200 58.385 58.200 -0.026 0.000 0.927 31 S CB 0.173 63.359 63.200 -0.023 0.000 0.806 31 S HN 0.976 nan 8.310 nan 0.000 0.489 32 G N 1.851 110.636 108.800 -0.025 0.000 2.136 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 32 G C -0.182 174.705 174.900 -0.021 0.000 0.989 32 G CA 0.023 45.110 45.100 -0.022 0.000 0.682 32 G HN 0.464 nan 8.290 nan 0.000 0.522 33 K N -0.646 119.739 120.400 -0.025 0.000 2.156 33 K HA 0.692 5.012 4.320 0.000 0.000 0.254 33 K C -0.394 176.188 176.600 -0.029 0.000 0.950 33 K CA -1.104 55.169 56.287 -0.024 0.000 0.849 33 K CB 2.053 34.539 32.500 -0.024 0.000 1.100 33 K HN 0.094 nan 8.250 nan 0.000 0.434 34 L N 3.565 124.772 121.223 -0.026 0.000 2.259 34 L HA 0.262 4.602 4.340 0.000 0.000 0.288 34 L C -1.212 175.634 176.870 -0.041 0.000 1.051 34 L CA -0.349 54.472 54.840 -0.031 0.000 0.824 34 L CB 0.968 43.013 42.059 -0.022 0.000 1.206 34 L HN 0.315 nan 8.230 nan 0.000 0.429 35 V N 6.628 126.505 119.914 -0.061 0.000 2.427 35 V HA 0.379 4.499 4.120 0.000 0.000 0.286 35 V C 0.568 176.588 176.094 -0.124 0.000 1.034 35 V CA -0.637 61.605 62.300 -0.097 0.000 0.893 35 V CB 1.438 33.188 31.823 -0.121 0.000 0.982 35 V HN 0.575 nan 8.190 nan 0.000 0.452 36 I N 4.472 124.951 120.570 -0.151 0.000 2.441 36 I HA 0.193 4.363 4.170 0.000 0.000 0.287 36 I C 1.248 177.197 176.117 -0.279 0.000 1.049 36 I CA 0.218 61.425 61.300 -0.156 0.000 1.381 36 I CB 1.666 39.592 38.000 -0.124 0.000 1.409 36 I HN 0.865 nan 8.210 nan 0.000 0.523 37 T N -0.285 114.175 114.554 -0.157 0.000 3.040 37 T HA 0.157 4.507 4.350 0.000 0.000 0.266 37 T C 0.529 175.352 174.700 0.204 0.000 1.005 37 T CA -0.420 61.621 62.100 -0.098 0.000 0.906 37 T CB -0.021 68.844 68.868 -0.005 0.000 1.082 37 T HN 0.567 nan 8.240 nan 0.000 0.531 38 S N 1.101 116.873 115.700 0.121 0.000 2.693 38 S HA 0.545 5.015 4.470 0.000 0.000 0.276 38 S C 0.769 175.474 174.600 0.174 0.000 1.192 38 S CA -1.159 57.120 58.200 0.131 0.000 0.994 38 S CB 1.525 64.757 63.200 0.053 0.000 1.012 38 S HN 0.214 nan 8.310 nan 0.000 0.550 39 R N 0.617 121.175 120.500 0.096 0.000 2.365 39 R HA 0.157 4.497 4.340 0.000 0.000 0.223 39 R C -0.321 175.984 176.300 0.007 0.000 0.899 39 R CA 0.155 56.289 56.100 0.057 0.000 1.059 39 R CB -0.299 29.997 30.300 -0.006 0.000 1.086 39 R HN 0.841 nan 8.270 nan 0.000 0.522 40 N N 0.001 118.703 118.700 0.003 0.000 2.517 40 N HA 0.028 4.768 4.740 0.000 0.000 0.285 40 N C -0.641 174.861 175.510 -0.013 0.000 1.528 40 N CA -0.320 52.722 53.050 -0.013 0.000 0.892 40 N CB 0.268 38.749 38.487 -0.010 0.000 1.356 40 N HN -0.292 nan 8.380 nan 0.000 0.495 41 T N 0.985 115.529 114.554 -0.017 0.000 2.928 41 T HA 0.013 4.363 4.350 0.000 0.000 0.305 41 T C -0.239 174.452 174.700 -0.014 0.000 1.035 41 T CA 0.400 62.491 62.100 -0.016 0.000 1.145 41 T CB 1.074 69.926 68.868 -0.027 0.000 0.963 41 T HN 0.265 nan 8.240 nan 0.000 0.545 42 E N 2.232 122.433 120.200 0.003 0.000 2.199 42 E HA 0.393 4.743 4.350 0.000 0.000 0.265 42 E C -1.450 175.174 176.600 0.041 0.000 0.882 42 E CA -0.872 55.539 56.400 0.019 0.000 0.759 42 E CB 0.996 30.703 29.700 0.011 0.000 1.148 42 E HN 0.252 nan 8.360 nan 0.000 0.412 43 L N 4.770 126.043 121.223 0.084 0.000 2.280 43 L HA 0.472 4.812 4.340 0.000 0.000 0.287 43 L C -1.199 175.768 176.870 0.161 0.000 1.023 43 L CA -0.362 54.545 54.840 0.112 0.000 0.819 43 L CB 0.779 42.910 42.059 0.121 0.000 1.212 43 L HN 0.448 nan 8.230 nan 0.000 0.420 44 K N 4.502 124.966 120.400 0.107 0.000 2.203 44 K HA 0.581 4.901 4.320 0.000 0.000 0.251 44 K C -1.362 175.299 176.600 0.102 0.000 0.944 44 K CA -0.993 55.351 56.287 0.095 0.000 0.829 44 K CB 2.464 34.992 32.500 0.047 0.000 1.125 44 K HN 0.508 nan 8.250 nan 0.000 0.430 45 L N 3.680 124.967 121.223 0.106 0.000 2.272 45 L HA 0.404 4.744 4.340 0.000 0.000 0.289 45 L C -1.207 175.699 176.870 0.060 0.000 1.032 45 L CA -0.445 54.450 54.840 0.093 0.000 0.810 45 L CB 0.759 42.892 42.059 0.123 0.000 1.205 45 L HN 0.451 nan 8.230 nan 0.000 0.422 46 I N 4.331 124.928 120.570 0.045 0.000 2.377 46 I HA 0.321 4.491 4.170 0.000 0.000 0.293 46 I C -0.031 176.101 176.117 0.026 0.000 0.987 46 I CA -0.602 60.721 61.300 0.037 0.000 1.185 46 I CB 1.203 39.220 38.000 0.029 0.000 1.341 46 I HN 0.666 nan 8.210 nan 0.000 0.455 47 D N 4.775 125.198 120.400 0.038 0.000 2.478 47 D HA 0.106 4.746 4.640 0.000 0.000 0.269 47 D C 0.922 177.179 176.300 -0.072 0.000 1.232 47 D CA -0.371 53.633 54.000 0.007 0.000 1.059 47 D CB 0.470 41.314 40.800 0.073 0.000 1.104 47 D HN 0.590 nan 8.370 nan 0.000 0.566 48 E N -0.763 119.297 120.200 -0.233 0.000 2.219 48 E HA -0.207 4.143 4.350 0.000 0.000 0.198 48 E C 1.253 177.581 176.600 -0.454 0.000 0.998 48 E CA 1.160 57.304 56.400 -0.426 0.000 0.818 48 E CB -0.638 28.646 29.700 -0.693 0.000 0.741 48 E HN 0.446 nan 8.360 nan 0.000 0.477 49 F N -0.143 119.811 119.950 0.006 0.000 2.776 49 F HA 0.370 4.897 4.527 0.000 0.000 0.300 49 F C 1.673 177.476 175.800 0.005 0.000 1.116 49 F CA 0.302 58.305 58.000 0.005 0.000 1.375 49 F CB 0.814 39.816 39.000 0.004 0.000 1.109 49 F HN 0.157 nan 8.300 nan 0.000 0.585 50 G N 0.723 109.599 108.800 0.126 0.000 2.157 50 G HA2 -0.261 3.699 3.960 0.000 0.000 0.239 50 G HA3 -0.261 3.699 3.960 0.000 0.000 0.239 50 G C 0.384 175.338 174.900 0.090 0.000 0.982 50 G CA -0.576 44.576 45.100 0.086 0.000 0.650 50 G HN 0.319 nan 8.290 nan 0.000 0.527 51 R N 0.521 121.096 120.500 0.125 0.000 2.490 51 R HA 0.490 4.830 4.340 0.000 0.000 0.278 51 R C -0.071 176.269 176.300 0.067 0.000 1.069 51 R CA -0.018 56.138 56.100 0.092 0.000 1.080 51 R CB 0.621 30.988 30.300 0.111 0.000 1.030 51 R HN 0.130 nan 8.270 nan 0.000 0.491 52 T N 3.554 118.133 114.554 0.042 0.000 2.727 52 T HA 0.115 4.465 4.350 0.000 0.000 0.295 52 T C 0.958 175.672 174.700 0.024 0.000 0.915 52 T CA -0.224 61.893 62.100 0.029 0.000 1.066 52 T CB 0.790 69.666 68.868 0.013 0.000 0.891 52 T HN 0.367 nan 8.240 nan 0.000 0.516 53 K N 2.004 122.423 120.400 0.031 0.000 2.308 53 K HA 0.163 4.483 4.320 0.000 0.000 0.197 53 K C 0.436 177.034 176.600 -0.003 0.000 1.049 53 K CA 0.625 56.927 56.287 0.025 0.000 0.991 53 K CB 0.712 33.241 32.500 0.048 0.000 0.836 53 K HN 0.626 nan 8.250 nan 0.000 0.500 54 E N -0.081 120.111 120.200 -0.012 0.000 2.383 54 E HA 0.281 4.631 4.350 0.000 0.000 0.275 54 E C -1.464 175.041 176.600 -0.159 0.000 0.918 54 E CA -0.528 55.808 56.400 -0.106 0.000 0.764 54 E CB 2.470 32.188 29.700 0.029 0.000 1.252 54 E HN -0.186 nan 8.360 nan 0.000 0.449 55 S N 1.606 117.063 115.700 -0.405 0.000 2.614 55 S HA 0.553 5.023 4.470 0.000 0.000 0.275 55 S C -1.981 172.344 174.600 -0.459 0.000 1.161 55 S CA -0.475 57.566 58.200 -0.266 0.000 0.969 55 S CB 0.382 63.497 63.200 -0.142 0.000 1.059 55 S HN 0.449 nan 8.310 nan 0.000 0.482 56 Y N 2.107 122.419 120.300 0.019 0.000 2.499 56 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 56 Y C 0.198 176.092 175.900 -0.010 0.000 0.987 56 Y CA -1.034 57.080 58.100 0.023 0.000 1.044 56 Y CB 1.558 40.051 38.460 0.055 0.000 1.245 56 Y HN 0.400 nan 8.280 nan 0.000 0.461 57 K N 2.136 122.611 120.400 0.124 0.000 2.227 57 K HA 0.553 4.873 4.320 0.000 0.000 0.280 57 K C -1.226 175.313 176.600 -0.102 0.000 1.041 57 K CA -0.639 55.650 56.287 0.002 0.000 0.905 57 K CB 1.401 33.886 32.500 -0.025 0.000 1.068 57 K HN 0.340 nan 8.250 nan 0.000 0.470 58 V N 5.415 125.236 119.914 -0.155 0.000 2.357 58 V HA 0.218 4.338 4.120 0.000 0.000 0.284 58 V C -2.183 173.699 176.094 -0.354 0.000 1.018 58 V CA -2.293 59.817 62.300 -0.316 0.000 0.841 58 V CB 1.026 32.755 31.823 -0.157 0.000 0.991 58 V HN 0.667 nan 8.190 nan 0.000 0.437 59 P HA 0.052 nan 4.420 nan 0.000 0.269 59 P C -0.612 176.559 177.300 -0.215 0.000 1.215 59 P CA -0.214 62.629 63.100 -0.427 0.000 0.780 59 P CB 0.307 31.573 31.700 -0.723 0.000 0.898 60 Y N 1.608 121.796 120.300 -0.187 0.000 2.620 60 Y HA 0.257 4.807 4.550 0.000 0.000 0.330 60 Y C 1.607 177.455 175.900 -0.086 0.000 1.186 60 Y CA 1.776 59.812 58.100 -0.107 0.000 1.467 60 Y CB -0.300 38.117 38.460 -0.071 0.000 1.262 60 Y HN 0.786 nan 8.280 nan 0.000 0.550 61 G N 3.020 111.449 108.800 -0.618 0.000 2.176 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 61 G C 0.265 175.074 174.900 -0.151 0.000 0.979 61 G CA -0.022 44.831 45.100 -0.412 0.000 0.641 61 G HN 1.290 nan 8.290 nan 0.000 0.530 62 A N -0.425 122.324 122.820 -0.118 0.000 2.406 62 A HA 0.654 4.974 4.320 0.000 0.000 0.243 62 A C 0.544 178.136 177.584 0.014 0.000 1.082 62 A CA 0.550 52.604 52.037 0.028 0.000 0.786 62 A CB 0.903 19.883 19.000 -0.033 0.000 1.029 62 A HN 1.151 nan 8.150 nan 0.000 0.495 63 V N 2.572 122.532 119.914 0.077 0.000 2.427 63 V HA 0.297 4.417 4.120 0.000 0.000 0.286 63 V C -0.036 176.083 176.094 0.041 0.000 1.034 63 V CA -0.253 62.066 62.300 0.030 0.000 0.893 63 V CB 1.199 33.036 31.823 0.024 0.000 0.982 63 V HN 0.681 nan 8.190 nan 0.000 0.452 64 L N 4.125 125.355 121.223 0.012 0.000 2.275 64 L HA 0.450 4.790 4.340 0.000 0.000 0.288 64 L C 1.409 178.281 176.870 0.003 0.000 1.046 64 L CA -0.322 54.526 54.840 0.012 0.000 0.805 64 L CB 1.511 43.571 42.059 0.000 0.000 1.193 64 L HN 0.794 nan 8.230 nan 0.000 0.426 65 A N 4.082 126.904 122.820 0.003 0.000 1.969 65 A HA -0.003 4.317 4.320 0.000 0.000 0.218 65 A C 0.838 178.417 177.584 -0.007 0.000 1.169 65 A CA 1.207 53.240 52.037 -0.006 0.000 0.635 65 A CB 0.047 19.040 19.000 -0.011 0.000 0.810 65 A HN 0.709 nan 8.150 nan 0.000 0.445 66 K N -1.805 118.592 120.400 -0.005 0.000 2.482 66 K HA 0.509 4.829 4.320 0.000 0.000 0.257 66 K C 0.117 176.715 176.600 -0.003 0.000 0.969 66 K CA -0.371 55.913 56.287 -0.005 0.000 0.842 66 K CB 1.859 34.356 32.500 -0.005 0.000 1.359 66 K HN 0.184 nan 8.250 nan 0.000 0.441 67 G N 0.127 108.925 108.800 -0.004 0.000 2.621 67 G HA2 0.041 4.001 3.960 0.000 0.000 0.271 67 G HA3 0.041 4.001 3.960 0.000 0.000 0.271 67 G C -0.655 174.246 174.900 0.001 0.000 1.236 67 G CA -0.099 45.000 45.100 -0.003 0.000 0.958 67 G HN 0.618 nan 8.290 nan 0.000 0.512 68 D N -1.425 118.977 120.400 0.002 0.000 2.414 68 D HA 0.389 5.029 4.640 0.000 0.000 0.242 68 D C 1.422 177.725 176.300 0.005 0.000 1.129 68 D CA 1.552 55.556 54.000 0.005 0.000 0.885 68 D CB 0.602 41.405 40.800 0.005 0.000 1.198 68 D HN 0.981 nan 8.370 nan 0.000 0.437 69 G N 2.737 111.541 108.800 0.007 0.000 2.199 69 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 69 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 69 G C 0.270 175.171 174.900 0.002 0.000 0.982 69 G CA 0.171 45.274 45.100 0.005 0.000 0.632 69 G HN 0.575 nan 8.290 nan 0.000 0.529 70 E N 0.761 120.962 120.200 0.002 0.000 2.392 70 E HA 0.235 4.585 4.350 0.000 0.000 0.264 70 E C 0.550 177.150 176.600 -0.000 0.000 1.024 70 E CA -0.073 56.327 56.400 -0.000 0.000 0.903 70 E CB 0.805 30.505 29.700 -0.001 0.000 0.963 70 E HN 0.600 nan 8.360 nan 0.000 0.432 71 Q N 1.403 121.201 119.800 -0.004 0.000 2.259 71 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 71 Q C -0.648 175.350 176.000 -0.004 0.000 0.914 71 Q CA -0.540 55.260 55.803 -0.005 0.000 0.904 71 Q CB 1.092 29.824 28.738 -0.010 0.000 1.213 71 Q HN 0.383 nan 8.270 nan 0.000 0.428 72 V N -0.803 119.110 119.914 -0.002 0.000 3.130 72 V HA 0.985 5.105 4.120 0.000 0.000 0.310 72 V C -1.171 174.922 176.094 -0.001 0.000 1.158 72 V CA -0.900 61.399 62.300 -0.001 0.000 1.029 72 V CB 1.452 33.277 31.823 0.003 0.000 1.057 72 V HN 0.861 nan 8.190 nan 0.000 0.436 73 A N 0.955 123.774 122.820 -0.002 0.000 2.330 73 A HA 0.929 5.249 4.320 0.000 0.000 0.329 73 A C 0.554 178.140 177.584 0.003 0.000 1.135 73 A CA -0.288 51.748 52.037 -0.001 0.000 0.817 73 A CB 1.037 20.035 19.000 -0.004 0.000 1.269 73 A HN 2.242 nan 8.150 nan 0.000 0.469 74 G N -0.686 108.119 108.800 0.008 0.000 2.321 74 G HA2 0.477 4.437 3.960 0.000 0.000 0.237 74 G HA3 0.477 4.437 3.960 0.000 0.000 0.237 74 G C 1.227 176.131 174.900 0.006 0.000 1.282 74 G CA 0.647 45.755 45.100 0.013 0.000 0.886 74 G HN 2.362 nan 8.290 nan 0.000 0.528 75 G N 0.774 109.577 108.800 0.006 0.000 2.184 75 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 75 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 75 G C 0.423 175.312 174.900 -0.018 0.000 0.975 75 G CA 0.715 45.812 45.100 -0.005 0.000 0.642 75 G HN 0.988 nan 8.290 nan 0.000 0.536 76 E N 1.035 121.225 120.200 -0.018 0.000 2.316 76 E HA 0.440 4.790 4.350 0.000 0.000 0.275 76 E C 0.029 176.604 176.600 -0.042 0.000 1.029 76 E CA -0.118 56.267 56.400 -0.025 0.000 0.871 76 E CB 0.349 30.038 29.700 -0.017 0.000 1.022 76 E HN 0.103 nan 8.360 nan 0.000 0.418 77 T N 3.941 118.467 114.554 -0.047 0.000 2.761 77 T HA 0.120 4.470 4.350 0.000 0.000 0.296 77 T C 0.860 175.529 174.700 -0.051 0.000 0.934 77 T CA -0.348 61.714 62.100 -0.063 0.000 1.091 77 T CB 0.856 69.685 68.868 -0.065 0.000 0.896 77 T HN 0.477 nan 8.240 nan 0.000 0.515 78 V N 0.622 120.500 119.914 -0.060 0.000 3.605 78 V HA 0.788 4.908 4.120 0.000 0.000 0.284 78 V C 0.425 176.516 176.094 -0.005 0.000 1.386 78 V CA 0.055 62.335 62.300 -0.034 0.000 1.053 78 V CB -0.513 31.288 31.823 -0.036 0.000 0.857 78 V HN 0.886 nan 8.190 nan 0.000 0.436 79 A N 0.361 123.188 122.820 0.012 0.000 2.604 79 A HA 0.829 5.149 4.320 0.000 0.000 0.295 79 A C -1.349 176.298 177.584 0.105 0.000 1.067 79 A CA -0.613 51.485 52.037 0.102 0.000 0.683 79 A CB 1.498 20.614 19.000 0.192 0.000 1.281 79 A HN 0.410 nan 8.150 nan 0.000 0.407 80 N N -0.446 118.351 118.700 0.163 0.000 2.329 80 N HA 0.811 5.551 4.740 0.000 0.000 0.282 80 N C -1.253 174.415 175.510 0.263 0.000 1.198 80 N CA -0.242 52.830 53.050 0.037 0.000 0.790 80 N CB 1.964 40.427 38.487 -0.039 0.000 1.579 80 N HN 0.957 nan 8.380 nan 0.000 0.475 81 W N -0.368 120.905 121.300 -0.046 0.000 3.064 81 W HA 0.398 5.058 4.660 0.000 0.000 0.328 81 W C -2.129 174.364 176.519 -0.044 0.000 1.210 81 W CA -0.789 56.530 57.345 -0.043 0.000 1.178 81 W CB 0.471 29.906 29.460 -0.042 0.000 1.416 81 W HN 0.301 nan 8.180 nan 0.000 0.568 82 D N 3.158 123.677 120.400 0.199 0.000 2.347 82 D HA 0.350 4.990 4.640 0.000 0.000 0.235 82 D C -0.977 175.424 176.300 0.168 0.000 1.149 82 D CA -2.469 51.581 54.000 0.084 0.000 0.850 82 D CB 1.716 42.578 40.800 0.104 0.000 1.061 82 D HN 0.228 nan 8.370 nan 0.000 0.487 83 P HA -0.068 nan 4.420 nan 0.000 0.236 83 P C 0.450 177.627 177.300 -0.206 0.000 1.177 83 P CA 0.595 63.669 63.100 -0.043 0.000 0.773 83 P CB 0.297 31.861 31.700 -0.227 0.000 0.878 84 H N -0.192 118.941 119.070 0.105 0.000 2.553 84 H HA 0.178 4.734 4.556 0.000 0.000 0.265 84 H C 1.032 176.403 175.328 0.071 0.000 0.964 84 H CA 0.924 57.016 56.048 0.073 0.000 1.156 84 H CB 0.320 30.109 29.762 0.045 0.000 1.411 84 H HN 0.276 nan 8.280 nan 0.000 0.558 85 T N -2.682 111.965 114.554 0.153 0.000 2.787 85 T HA 0.534 4.884 4.350 0.000 0.000 0.297 85 T C -0.445 174.321 174.700 0.111 0.000 1.221 85 T CA -0.978 61.194 62.100 0.121 0.000 1.006 85 T CB 2.642 71.575 68.868 0.109 0.000 1.328 85 T HN -0.044 nan 8.240 nan 0.000 0.509 86 M N 2.489 122.147 119.600 0.096 0.000 2.294 86 M HA 0.511 4.991 4.480 0.000 0.000 0.335 86 M C -2.590 173.778 176.300 0.114 0.000 1.079 86 M CA -2.174 53.190 55.300 0.107 0.000 0.982 86 M CB 2.556 35.200 32.600 0.074 0.000 1.651 86 M HN 0.501 nan 8.290 nan 0.000 0.437 87 P HA 0.285 nan 4.420 nan 0.000 0.296 87 P C -1.214 176.174 177.300 0.146 0.000 1.301 87 P CA -0.554 62.616 63.100 0.116 0.000 0.862 87 P CB 1.542 33.290 31.700 0.080 0.000 1.046 88 V N 5.244 125.204 119.914 0.077 0.000 2.353 88 V HA 0.221 4.341 4.120 0.000 0.000 0.264 88 V C 0.733 176.811 176.094 -0.027 0.000 1.049 88 V CA -0.210 62.124 62.300 0.056 0.000 0.896 88 V CB -0.080 31.763 31.823 0.032 0.000 1.025 88 V HN 0.397 nan 8.190 nan 0.000 0.475 89 I N 3.786 124.360 120.570 0.008 0.000 2.359 89 I HA 0.274 4.444 4.170 0.000 0.000 0.294 89 I C 0.711 176.684 176.117 -0.241 0.000 0.987 89 I CA -0.141 61.108 61.300 -0.086 0.000 1.225 89 I CB 1.884 39.871 38.000 -0.022 0.000 1.366 89 I HN 0.487 nan 8.210 nan 0.000 0.466 90 T N 4.037 118.381 114.554 -0.350 0.000 2.884 90 T HA 0.140 4.490 4.350 0.000 0.000 0.298 90 T C 0.923 175.570 174.700 -0.088 0.000 0.998 90 T CA -0.142 61.692 62.100 -0.444 0.000 1.124 90 T CB 0.561 69.221 68.868 -0.347 0.000 0.931 90 T HN 0.681 nan 8.240 nan 0.000 0.531 91 E N 2.348 122.611 120.200 0.105 0.000 2.385 91 E HA 0.148 4.498 4.350 0.000 0.000 0.194 91 E C 0.630 177.281 176.600 0.085 0.000 1.013 91 E CA 0.029 56.501 56.400 0.120 0.000 0.866 91 E CB 0.324 30.134 29.700 0.183 0.000 0.832 91 E HN 0.557 nan 8.360 nan 0.000 0.500 92 V N -2.357 117.616 119.914 0.098 0.000 3.074 92 V HA 0.568 4.688 4.120 0.000 0.000 0.314 92 V C -0.161 175.943 176.094 0.016 0.000 1.117 92 V CA -1.136 61.200 62.300 0.060 0.000 1.014 92 V CB 2.107 33.982 31.823 0.086 0.000 1.057 92 V HN -0.157 nan 8.190 nan 0.000 0.438 93 S N 0.561 116.255 115.700 -0.010 0.000 2.646 93 S HA 0.979 5.449 4.470 0.000 0.000 0.276 93 S C 0.454 175.013 174.600 -0.069 0.000 1.222 93 S CA 0.414 58.578 58.200 -0.060 0.000 1.014 93 S CB 1.186 64.344 63.200 -0.070 0.000 0.991 93 S HN 1.893 nan 8.310 nan 0.000 0.533 94 G N 0.620 109.311 108.800 -0.182 0.000 2.384 94 G HA2 0.253 4.213 3.960 0.000 0.000 0.150 94 G HA3 0.253 4.213 3.960 0.000 0.000 0.150 94 G C -2.050 172.562 174.900 -0.480 0.000 1.269 94 G CA -0.767 44.211 45.100 -0.202 0.000 1.094 94 G HN 0.492 nan 8.290 nan 0.000 0.467 95 F N -0.034 119.927 119.950 0.019 0.000 2.576 95 F HA 0.664 5.191 4.527 0.000 0.000 0.313 95 F C 0.375 176.192 175.800 0.029 0.000 1.078 95 F CA -0.921 57.087 58.000 0.012 0.000 0.921 95 F CB 2.452 41.452 39.000 -0.001 0.000 1.232 95 F HN 0.296 nan 8.300 nan 0.000 0.459 96 V N 2.689 122.726 119.914 0.205 0.000 2.530 96 V HA 0.414 4.534 4.120 0.000 0.000 0.282 96 V C -0.119 176.072 176.094 0.161 0.000 1.048 96 V CA -0.530 61.874 62.300 0.175 0.000 0.997 96 V CB 1.192 33.119 31.823 0.174 0.000 0.987 96 V HN 0.707 nan 8.190 nan 0.000 0.477 97 R N 4.453 125.063 120.500 0.183 0.000 2.435 97 R HA 0.424 4.764 4.340 0.000 0.000 0.308 97 R C -1.125 175.347 176.300 0.286 0.000 0.975 97 R CA -0.670 55.523 56.100 0.153 0.000 0.867 97 R CB 0.672 31.031 30.300 0.098 0.000 1.171 97 R HN 0.464 nan 8.270 nan 0.000 0.470 98 F N 2.286 122.254 119.950 0.030 0.000 2.578 98 F HA 0.167 4.694 4.527 0.000 0.000 0.376 98 F C 0.529 176.342 175.800 0.021 0.000 1.085 98 F CA 0.340 58.356 58.000 0.027 0.000 1.260 98 F CB 1.338 40.354 39.000 0.027 0.000 1.095 98 F HN 0.387 nan 8.300 nan 0.000 0.573 99 T N 3.448 118.100 114.554 0.163 0.000 2.879 99 T HA 0.246 4.596 4.350 0.000 0.000 0.290 99 T C -0.640 174.102 174.700 0.070 0.000 0.993 99 T CA -0.715 61.443 62.100 0.095 0.000 0.975 99 T CB 1.442 70.339 68.868 0.048 0.000 0.981 99 T HN 0.488 nan 8.240 nan 0.000 0.439 100 D N 1.694 122.139 120.400 0.074 0.000 2.811 100 D HA -0.149 4.491 4.640 0.000 0.000 0.231 100 D C -0.232 176.093 176.300 0.042 0.000 1.157 100 D CA 1.080 55.118 54.000 0.063 0.000 0.716 100 D CB -0.855 39.991 40.800 0.077 0.000 1.077 100 D HN 0.571 nan 8.370 nan 0.000 0.428 101 M N 0.488 120.111 119.600 0.038 0.000 2.208 101 M HA 0.344 4.824 4.480 0.000 0.000 0.352 101 M C -0.410 175.915 176.300 0.040 0.000 1.137 101 M CA -0.534 54.763 55.300 -0.005 0.000 1.091 101 M CB 0.742 33.267 32.600 -0.125 0.000 1.309 101 M HN -0.161 nan 8.290 nan 0.000 0.408 102 I N 1.486 122.075 120.570 0.032 0.000 2.362 102 I HA 0.229 4.399 4.170 0.000 0.000 0.289 102 I C 0.212 176.347 176.117 0.030 0.000 0.994 102 I CA -0.531 60.794 61.300 0.040 0.000 1.158 102 I CB 1.172 39.194 38.000 0.036 0.000 1.315 102 I HN 0.389 nan 8.210 nan 0.000 0.451 103 D N 4.764 125.186 120.400 0.037 0.000 2.533 103 D HA 0.207 4.847 4.640 0.000 0.000 0.236 103 D C 1.330 177.643 176.300 0.022 0.000 1.137 103 D CA 1.960 55.978 54.000 0.029 0.000 0.867 103 D CB 0.756 41.577 40.800 0.036 0.000 1.170 103 D HN 0.846 nan 8.370 nan 0.000 0.474 104 G N 3.500 112.310 108.800 0.016 0.000 2.347 104 G HA2 -0.381 3.579 3.960 0.000 0.000 0.247 104 G HA3 -0.381 3.579 3.960 0.000 0.000 0.247 104 G C 1.065 175.972 174.900 0.012 0.000 1.037 104 G CA 0.793 45.901 45.100 0.013 0.000 0.622 104 G HN 0.577 nan 8.290 nan 0.000 0.521 105 Q N -1.032 118.776 119.800 0.013 0.000 2.304 105 Q HA 0.169 4.509 4.340 0.000 0.000 0.204 105 Q C 2.564 178.570 176.000 0.010 0.000 0.936 105 Q CA 1.754 57.564 55.803 0.012 0.000 0.878 105 Q CB 0.309 29.056 28.738 0.016 0.000 0.983 105 Q HN 0.779 nan 8.270 nan 0.000 0.516 106 T N -2.550 112.009 114.554 0.009 0.000 3.009 106 T HA 0.333 4.683 4.350 0.000 0.000 0.267 106 T C 0.560 175.257 174.700 -0.004 0.000 0.942 106 T CA -0.352 61.751 62.100 0.005 0.000 0.883 106 T CB 0.141 69.014 68.868 0.010 0.000 1.192 106 T HN 0.245 nan 8.240 nan 0.000 0.524 107 I N -0.545 120.022 120.570 -0.006 0.000 3.191 107 I HA 0.872 5.042 4.170 0.000 0.000 0.313 107 I C -1.392 174.724 176.117 -0.001 0.000 1.193 107 I CA -1.239 60.053 61.300 -0.014 0.000 0.968 107 I CB 2.355 40.333 38.000 -0.037 0.000 1.262 107 I HN 0.075 nan 8.210 nan 0.000 0.456 108 T N -0.265 114.289 114.554 -0.000 0.000 2.916 108 T HA 0.583 4.933 4.350 0.000 0.000 0.298 108 T C -0.610 174.097 174.700 0.012 0.000 1.031 108 T CA -0.989 61.116 62.100 0.008 0.000 0.993 108 T CB 1.869 70.741 68.868 0.007 0.000 1.045 108 T HN 0.707 nan 8.240 nan 0.000 0.454 109 R N 2.247 122.759 120.500 0.020 0.000 2.459 109 R HA 0.554 4.894 4.340 0.000 0.000 0.281 109 R C -0.159 176.154 176.300 0.021 0.000 1.050 109 R CA -0.561 55.555 56.100 0.027 0.000 1.055 109 R CB 1.236 31.557 30.300 0.036 0.000 1.045 109 R HN 0.747 nan 8.270 nan 0.000 0.495 110 Q N 0.063 119.877 119.800 0.023 0.000 2.456 110 Q HA 0.461 4.801 4.340 0.000 0.000 0.283 110 Q C -1.091 174.920 176.000 0.019 0.000 1.084 110 Q CA -0.717 55.097 55.803 0.018 0.000 0.801 110 Q CB 3.136 31.883 28.738 0.014 0.000 1.434 110 Q HN 0.453 nan 8.270 nan 0.000 0.419 111 T N 0.760 115.323 114.554 0.015 0.000 2.937 111 T HA 0.185 4.535 4.350 0.000 0.000 0.297 111 T C -1.398 173.308 174.700 0.010 0.000 0.991 111 T CA -0.725 61.383 62.100 0.014 0.000 0.990 111 T CB 1.283 70.159 68.868 0.013 0.000 0.991 111 T HN 0.439 nan 8.240 nan 0.000 0.440 112 D N 2.186 122.592 120.400 0.009 0.000 2.304 112 D HA 0.361 5.001 4.640 0.000 0.000 0.250 112 D C 1.193 177.496 176.300 0.004 0.000 1.107 112 D CA 0.007 54.011 54.000 0.005 0.000 0.885 112 D CB 1.544 42.347 40.800 0.005 0.000 1.192 112 D HN 0.726 nan 8.370 nan 0.000 0.436 113 E N 3.591 123.792 120.200 0.002 0.000 2.028 113 E HA -0.115 4.235 4.350 0.000 0.000 0.191 113 E C 2.182 178.782 176.600 0.000 0.000 0.988 113 E CA 0.931 57.332 56.400 0.001 0.000 0.799 113 E CB -0.747 28.953 29.700 -0.001 0.000 0.755 113 E HN 0.657 nan 8.360 nan 0.000 0.447 114 L N 0.586 121.808 121.223 -0.002 0.000 2.141 114 L HA -0.087 4.253 4.340 0.000 0.000 0.209 114 L C 2.568 179.437 176.870 -0.001 0.000 1.094 114 L CA 1.946 56.785 54.840 -0.002 0.000 0.763 114 L CB 0.012 42.068 42.059 -0.005 0.000 0.908 114 L HN 0.394 nan 8.230 nan 0.000 0.437 115 T N -2.154 112.400 114.554 0.001 0.000 3.042 115 T HA 0.203 4.553 4.350 0.000 0.000 0.245 115 T C 1.424 176.127 174.700 0.004 0.000 1.029 115 T CA 0.630 62.732 62.100 0.002 0.000 1.120 115 T CB 0.641 69.511 68.868 0.004 0.000 0.917 115 T HN 0.430 nan 8.240 nan 0.000 0.467 116 G N 1.599 110.402 108.800 0.005 0.000 2.176 116 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 116 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 116 G C 0.060 174.966 174.900 0.010 0.000 0.979 116 G CA -0.091 45.013 45.100 0.007 0.000 0.641 116 G HN 0.498 nan 8.290 nan 0.000 0.530 117 L N 1.361 122.591 121.223 0.011 0.000 2.417 117 L HA 0.547 4.887 4.340 0.000 0.000 0.268 117 L C 0.665 177.547 176.870 0.020 0.000 1.158 117 L CA -0.360 54.489 54.840 0.016 0.000 0.819 117 L CB 1.401 43.470 42.059 0.016 0.000 1.112 117 L HN 0.129 nan 8.230 nan 0.000 0.458 118 S N 0.807 116.523 115.700 0.026 0.000 2.525 118 S HA 0.652 5.122 4.470 0.000 0.000 0.290 118 S C -0.259 174.366 174.600 0.041 0.000 1.152 118 S CA -0.721 57.498 58.200 0.032 0.000 1.072 118 S CB 1.674 64.896 63.200 0.036 0.000 1.027 118 S HN 0.750 nan 8.310 nan 0.000 0.500 119 S N 2.118 117.842 115.700 0.040 0.000 2.685 119 S HA 0.759 5.229 4.470 0.000 0.000 0.282 119 S C -1.361 173.262 174.600 0.039 0.000 1.159 119 S CA -0.996 57.230 58.200 0.044 0.000 0.833 119 S CB 0.608 63.827 63.200 0.032 0.000 1.151 119 S HN 0.491 nan 8.310 nan 0.000 0.485 120 L N 1.200 122.440 121.223 0.028 0.000 2.346 120 L HA 0.767 5.107 4.340 0.000 0.000 0.276 120 L C -1.247 175.615 176.870 -0.014 0.000 1.006 120 L CA -1.020 53.821 54.840 0.001 0.000 0.817 120 L CB 2.019 44.054 42.059 -0.041 0.000 1.272 120 L HN 0.547 nan 8.230 nan 0.000 0.421 121 V N 3.357 123.263 119.914 -0.013 0.000 2.487 121 V HA 0.340 4.460 4.120 0.000 0.000 0.298 121 V C 0.035 176.118 176.094 -0.018 0.000 1.028 121 V CA -0.737 61.556 62.300 -0.011 0.000 0.860 121 V CB 2.232 34.055 31.823 -0.000 0.000 0.991 121 V HN 0.403 nan 8.190 nan 0.000 0.427 122 V N 6.099 126.001 119.914 -0.020 0.000 2.614 122 V HA 0.252 4.372 4.120 0.000 0.000 0.291 122 V C 0.348 176.439 176.094 -0.006 0.000 1.049 122 V CA -0.258 62.031 62.300 -0.018 0.000 1.038 122 V CB 1.228 33.043 31.823 -0.013 0.000 0.980 122 V HN 0.613 nan 8.190 nan 0.000 0.481 123 L N 3.764 124.984 121.223 -0.004 0.000 2.397 123 L HA 0.252 4.592 4.340 0.000 0.000 0.271 123 L C 0.586 177.457 176.870 0.001 0.000 1.148 123 L CA -0.261 54.579 54.840 -0.000 0.000 0.825 123 L CB 0.333 42.393 42.059 0.001 0.000 1.117 123 L HN 0.592 nan 8.230 nan 0.000 0.456 124 D N 1.023 121.424 120.400 0.001 0.000 2.443 124 D HA -0.063 4.577 4.640 0.000 0.000 0.239 124 D C 1.064 177.362 176.300 -0.003 0.000 1.136 124 D CA 0.257 54.257 54.000 0.000 0.000 0.879 124 D CB 1.556 42.356 40.800 0.000 0.000 1.195 124 D HN 0.560 nan 8.370 nan 0.000 0.443 125 S N 2.434 118.130 115.700 -0.006 0.000 2.400 125 S HA -0.300 4.170 4.470 0.000 0.000 0.234 125 S C 1.822 176.417 174.600 -0.009 0.000 1.049 125 S CA 1.863 60.056 58.200 -0.011 0.000 1.039 125 S CB 0.008 63.196 63.200 -0.019 0.000 0.856 125 S HN 0.586 nan 8.310 nan 0.000 0.465 126 A N 1.112 123.928 122.820 -0.007 0.000 2.015 126 A HA -0.065 4.255 4.320 0.000 0.000 0.219 126 A C 1.596 179.177 177.584 -0.003 0.000 1.163 126 A CA 1.436 53.469 52.037 -0.006 0.000 0.646 126 A CB -0.354 18.643 19.000 -0.005 0.000 0.806 126 A HN 0.890 nan 8.150 nan 0.000 0.448 127 E N -0.563 119.636 120.200 -0.002 0.000 2.685 127 E HA 0.245 4.595 4.350 0.000 0.000 0.208 127 E C -0.146 176.454 176.600 0.001 0.000 0.996 127 E CA -0.654 55.746 56.400 -0.000 0.000 1.054 127 E CB 0.121 29.822 29.700 0.001 0.000 1.075 127 E HN 0.417 nan 8.360 nan 0.000 0.460 128 R N 1.159 121.659 120.500 0.000 0.000 2.582 128 R HA 0.280 4.620 4.340 0.000 0.000 0.271 128 R C 0.307 176.609 176.300 0.003 0.000 1.078 128 R CA 0.327 56.429 56.100 0.002 0.000 1.127 128 R CB 1.020 31.322 30.300 0.002 0.000 1.038 128 R HN 0.226 nan 8.270 nan 0.000 0.500 129 T N -1.458 113.099 114.554 0.005 0.000 2.932 129 T HA 0.692 5.042 4.350 0.000 0.000 0.289 129 T C 0.504 175.208 174.700 0.007 0.000 1.039 129 T CA -0.163 61.940 62.100 0.005 0.000 1.024 129 T CB 1.876 70.747 68.868 0.006 0.000 1.090 129 T HN 0.828 nan 8.240 nan 0.000 0.496 130 A N 1.302 124.126 122.820 0.006 0.000 5.584 130 A HA -0.103 4.217 4.320 0.000 0.000 0.303 130 A C 1.857 179.446 177.584 0.007 0.000 1.923 130 A CA 1.396 53.437 52.037 0.007 0.000 0.717 130 A CB -2.048 16.957 19.000 0.009 0.000 1.281 130 A HN 2.256 nan 8.150 nan 0.000 0.379 131 G N -1.132 107.673 108.800 0.009 0.000 2.448 131 G HA2 0.195 4.155 3.960 0.000 0.000 0.219 131 G HA3 0.195 4.155 3.960 0.000 0.000 0.219 131 G C 1.685 176.592 174.900 0.011 0.000 1.127 131 G CA 1.673 46.779 45.100 0.010 0.000 0.766 131 G HN 2.096 nan 8.290 nan 0.000 0.552 132 G N 0.734 109.541 108.800 0.012 0.000 2.501 132 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 132 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 132 G C 1.681 176.586 174.900 0.008 0.000 1.114 132 G CA 0.903 46.011 45.100 0.013 0.000 0.757 132 G HN 0.496 nan 8.290 nan 0.000 0.559 133 K N 0.166 120.569 120.400 0.004 0.000 2.280 133 K HA -0.048 4.272 4.320 0.000 0.000 0.202 133 K C 0.812 177.410 176.600 -0.004 0.000 1.047 133 K CA 1.116 57.402 56.287 -0.001 0.000 0.942 133 K CB 0.136 32.635 32.500 -0.002 0.000 0.739 133 K HN 0.216 nan 8.250 nan 0.000 0.457 134 D N 0.035 120.435 120.400 0.000 0.000 2.440 134 D HA 0.127 4.767 4.640 0.000 0.000 0.216 134 D C 0.079 176.382 176.300 0.004 0.000 1.150 134 D CA 0.124 54.123 54.000 -0.002 0.000 0.832 134 D CB 0.508 41.309 40.800 0.000 0.000 0.992 134 D HN 0.067 nan 8.370 nan 0.000 0.502 135 L N 0.244 121.475 121.223 0.012 0.000 2.352 135 L HA 0.502 4.842 4.340 0.000 0.000 0.269 135 L C 0.435 177.325 176.870 0.034 0.000 1.034 135 L CA -0.732 54.127 54.840 0.030 0.000 0.806 135 L CB 1.535 43.616 42.059 0.035 0.000 1.244 135 L HN -0.435 nan 8.230 nan 0.000 0.447 136 R N 2.207 122.755 120.500 0.079 0.000 2.443 136 R HA 0.281 4.621 4.340 0.000 0.000 0.287 136 R C -2.485 173.947 176.300 0.220 0.000 1.425 136 R CA -1.674 54.496 56.100 0.117 0.000 1.300 136 R CB 0.928 31.270 30.300 0.071 0.000 1.129 136 R HN 0.333 nan 8.270 nan 0.000 0.577 137 P HA -0.014 nan 4.420 nan 0.000 0.263 137 P C -0.817 176.566 177.300 0.139 0.000 1.175 137 P CA 0.357 63.511 63.100 0.089 0.000 0.761 137 P CB 1.200 32.915 31.700 0.025 0.000 0.794 138 A N 3.543 126.392 122.820 0.047 0.000 2.610 138 A HA 0.646 4.966 4.320 0.000 0.000 0.291 138 A C -1.425 176.139 177.584 -0.035 0.000 1.086 138 A CA -0.777 51.246 52.037 -0.023 0.000 0.677 138 A CB 1.046 19.903 19.000 -0.238 0.000 1.278 138 A HN 0.414 nan 8.150 nan 0.000 0.414 139 L N 1.509 122.731 121.223 -0.001 0.000 2.294 139 L HA 0.489 4.829 4.340 0.000 0.000 0.283 139 L C 0.090 177.017 176.870 0.095 0.000 1.015 139 L CA -0.393 54.501 54.840 0.089 0.000 0.831 139 L CB 1.512 43.642 42.059 0.119 0.000 1.217 139 L HN 0.760 nan 8.230 nan 0.000 0.420 140 K N 3.783 124.227 120.400 0.073 0.000 2.172 140 K HA 0.484 4.804 4.320 0.000 0.000 0.276 140 K C -0.678 175.987 176.600 0.107 0.000 1.013 140 K CA -0.720 55.589 56.287 0.037 0.000 0.913 140 K CB 1.124 33.625 32.500 0.003 0.000 1.055 140 K HN 0.378 nan 8.250 nan 0.000 0.461 141 I N 6.014 126.652 120.570 0.114 0.000 2.315 141 I HA 0.176 4.346 4.170 0.000 0.000 0.291 141 I C 0.227 176.412 176.117 0.114 0.000 1.006 141 I CA -0.640 60.742 61.300 0.137 0.000 1.265 141 I CB 0.568 38.665 38.000 0.161 0.000 1.387 141 I HN 0.422 nan 8.210 nan 0.000 0.475 142 V N 3.168 123.174 119.914 0.153 0.000 3.113 142 V HA 0.778 4.898 4.120 0.000 0.000 0.316 142 V C -0.398 175.846 176.094 0.250 0.000 1.125 142 V CA -0.875 61.511 62.300 0.144 0.000 1.026 142 V CB 2.119 33.999 31.823 0.095 0.000 1.080 142 V HN 0.697 nan 8.190 nan 0.000 0.444 143 D N 1.395 121.911 120.400 0.193 0.000 2.511 143 D HA 0.554 5.194 4.640 0.000 0.000 0.276 143 D C 1.227 177.641 176.300 0.191 0.000 1.220 143 D CA -0.041 54.122 54.000 0.272 0.000 1.077 143 D CB 0.810 41.700 40.800 0.150 0.000 1.126 143 D HN 0.822 nan 8.370 nan 0.000 0.583 144 A N -1.054 121.880 122.820 0.189 0.000 2.076 144 A HA -0.217 4.103 4.320 0.000 0.000 0.220 144 A C 1.825 179.315 177.584 -0.157 0.000 1.160 144 A CA 1.526 53.497 52.037 -0.111 0.000 0.653 144 A CB -0.785 18.244 19.000 0.049 0.000 0.801 144 A HN 0.576 nan 8.150 nan 0.000 0.455 145 Q N -2.123 117.642 119.800 -0.058 0.000 2.282 145 Q HA 0.345 4.685 4.340 0.000 0.000 0.206 145 Q C 1.056 177.024 176.000 -0.053 0.000 0.878 145 Q CA 0.403 56.172 55.803 -0.056 0.000 0.944 145 Q CB 0.491 29.216 28.738 -0.021 0.000 1.100 145 Q HN 0.816 nan 8.270 nan 0.000 0.509 146 G N 0.796 109.563 108.800 -0.055 0.000 2.176 146 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 146 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 146 G C -0.017 174.883 174.900 0.001 0.000 0.979 146 G CA -0.210 44.870 45.100 -0.033 0.000 0.641 146 G HN 0.252 nan 8.290 nan 0.000 0.530 147 N N 1.260 119.968 118.700 0.013 0.000 2.513 147 N HA 0.366 5.106 4.740 0.000 0.000 0.274 147 N C -0.284 175.246 175.510 0.034 0.000 1.189 147 N CA -0.279 52.783 53.050 0.020 0.000 0.975 147 N CB 0.542 39.041 38.487 0.019 0.000 1.157 147 N HN 0.170 nan 8.380 nan 0.000 0.465 148 D N 0.179 120.594 120.400 0.025 0.000 2.455 148 D HA 0.077 4.717 4.640 0.000 0.000 0.241 148 D C -0.156 176.163 176.300 0.031 0.000 1.138 148 D CA 0.155 54.169 54.000 0.024 0.000 0.877 148 D CB 0.741 41.546 40.800 0.008 0.000 1.187 148 D HN 0.003 nan 8.370 nan 0.000 0.451 149 V N 3.391 123.328 119.914 0.039 0.000 2.481 149 V HA 0.283 4.403 4.120 0.000 0.000 0.286 149 V C 0.427 176.535 176.094 0.023 0.000 1.042 149 V CA -0.746 61.579 62.300 0.041 0.000 0.928 149 V CB 1.204 33.063 31.823 0.060 0.000 0.986 149 V HN 0.326 nan 8.190 nan 0.000 0.462 150 L N 4.760 125.994 121.223 0.019 0.000 2.357 150 L HA 0.480 4.820 4.340 0.000 0.000 0.273 150 L C -0.023 176.854 176.870 0.010 0.000 1.080 150 L CA -0.699 54.145 54.840 0.006 0.000 0.803 150 L CB 1.025 43.088 42.059 0.007 0.000 1.174 150 L HN 0.369 nan 8.230 nan 0.000 0.443 151 I N 2.697 123.264 120.570 -0.005 0.000 2.618 151 I HA 0.100 4.270 4.170 0.000 0.000 0.284 151 I C -1.948 174.178 176.117 0.015 0.000 1.146 151 I CA -1.689 59.615 61.300 0.006 0.000 1.425 151 I CB 0.306 38.296 38.000 -0.017 0.000 1.383 151 I HN 0.237 nan 8.210 nan 0.000 0.562 152 P HA 0.042 nan 4.420 nan 0.000 0.262 152 P C 0.826 178.136 177.300 0.017 0.000 1.182 152 P CA 0.775 63.888 63.100 0.022 0.000 0.761 152 P CB 0.448 32.164 31.700 0.027 0.000 0.795 153 G N 1.559 110.367 108.800 0.013 0.000 2.184 153 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 153 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 153 G C 0.335 175.240 174.900 0.008 0.000 0.975 153 G CA 0.593 45.700 45.100 0.011 0.000 0.642 153 G HN 0.857 nan 8.290 nan 0.000 0.536 154 T N -3.935 110.623 114.554 0.007 0.000 2.831 154 T HA 0.647 4.997 4.350 0.000 0.000 0.287 154 T C -0.126 174.575 174.700 0.002 0.000 1.070 154 T CA 0.327 62.429 62.100 0.003 0.000 1.010 154 T CB 2.293 71.161 68.868 -0.000 0.000 1.264 154 T HN -0.062 nan 8.240 nan 0.000 0.532 155 D N -0.374 120.027 120.400 0.000 0.000 2.462 155 D HA 0.288 4.928 4.640 0.000 0.000 0.221 155 D C -0.010 176.288 176.300 -0.004 0.000 1.173 155 D CA -0.198 53.803 54.000 0.000 0.000 0.831 155 D CB 0.031 40.832 40.800 0.002 0.000 1.001 155 D HN 0.438 nan 8.370 nan 0.000 0.499 156 M N 1.283 120.877 119.600 -0.009 0.000 2.188 156 M HA 0.363 4.843 4.480 0.000 0.000 0.357 156 M C -2.309 173.970 176.300 -0.036 0.000 1.204 156 M CA -1.812 53.477 55.300 -0.019 0.000 1.095 156 M CB 1.289 33.876 32.600 -0.023 0.000 1.604 156 M HN -0.224 nan 8.290 nan 0.000 0.464 157 P HA 0.096 nan 4.420 nan 0.000 0.271 157 P C -0.783 176.447 177.300 -0.117 0.000 1.216 157 P CA -0.170 62.895 63.100 -0.057 0.000 0.776 157 P CB 0.547 32.216 31.700 -0.052 0.000 0.881 158 A N 3.363 126.123 122.820 -0.100 0.000 2.545 158 A HA 0.159 4.479 4.320 0.000 0.000 0.297 158 A C 0.144 177.570 177.584 -0.262 0.000 1.340 158 A CA 0.280 52.205 52.037 -0.186 0.000 1.016 158 A CB -0.895 18.116 19.000 0.018 0.000 1.122 158 A HN 0.550 nan 8.150 nan 0.000 0.537 159 Q N 2.645 122.153 119.800 -0.487 0.000 2.290 159 Q HA 0.465 4.805 4.340 0.000 0.000 0.269 159 Q C -1.974 173.612 176.000 -0.690 0.000 1.016 159 Q CA -0.525 54.994 55.803 -0.473 0.000 0.754 159 Q CB 1.034 29.479 28.738 -0.488 0.000 1.247 159 Q HN 0.675 nan 8.270 nan 0.000 0.451 160 Y N 3.697 123.857 120.300 -0.232 0.000 2.594 160 Y HA 0.291 4.841 4.550 0.000 0.000 0.342 160 Y C -0.440 175.375 175.900 -0.142 0.000 1.010 160 Y CA -0.545 57.472 58.100 -0.138 0.000 1.270 160 Y CB 0.246 38.683 38.460 -0.039 0.000 1.125 160 Y HN 0.529 nan 8.280 nan 0.000 0.513 161 F N 3.181 123.170 119.950 0.065 0.000 2.563 161 F HA 0.133 4.660 4.527 0.000 0.000 0.363 161 F C 0.280 176.115 175.800 0.057 0.000 1.123 161 F CA -0.097 57.927 58.000 0.041 0.000 1.307 161 F CB 0.293 39.298 39.000 0.009 0.000 1.115 161 F HN 0.228 nan 8.300 nan 0.000 0.592 162 L N 5.421 126.778 121.223 0.223 0.000 2.307 162 L HA 0.438 4.778 4.340 0.000 0.000 0.284 162 L C -2.004 174.922 176.870 0.095 0.000 1.023 162 L CA -2.038 52.876 54.840 0.122 0.000 0.810 162 L CB 1.312 43.401 42.059 0.050 0.000 1.231 162 L HN 0.419 nan 8.230 nan 0.000 0.423 163 P HA 0.129 nan 4.420 nan 0.000 0.274 163 P C -0.035 177.282 177.300 0.028 0.000 1.246 163 P CA -0.338 62.788 63.100 0.044 0.000 0.795 163 P CB 0.688 32.412 31.700 0.040 0.000 1.006 164 G N 0.748 109.558 108.800 0.017 0.000 2.484 164 G HA2 0.059 4.019 3.960 0.000 0.000 0.235 164 G HA3 0.059 4.019 3.960 0.000 0.000 0.235 164 G C 0.277 175.185 174.900 0.012 0.000 1.282 164 G CA -0.139 44.968 45.100 0.011 0.000 0.857 164 G HN 0.647 nan 8.290 nan 0.000 0.571 165 K N -0.810 119.596 120.400 0.009 0.000 3.587 165 K HA -0.195 4.125 4.320 0.000 0.000 0.294 165 K C 1.057 177.666 176.600 0.014 0.000 1.279 165 K CA 0.763 57.057 56.287 0.011 0.000 1.004 165 K CB -1.644 30.865 32.500 0.014 0.000 1.276 165 K HN 1.036 nan 8.250 nan 0.000 0.459 166 A N 1.445 124.273 122.820 0.014 0.000 2.498 166 A HA 0.379 4.699 4.320 0.000 0.000 0.239 166 A C 0.332 177.919 177.584 0.006 0.000 1.068 166 A CA 0.242 52.288 52.037 0.016 0.000 0.766 166 A CB 0.022 19.034 19.000 0.020 0.000 1.003 166 A HN 0.286 nan 8.150 nan 0.000 0.497 167 I N 2.457 123.034 120.570 0.012 0.000 2.354 167 I HA 0.351 4.521 4.170 0.000 0.000 0.292 167 I C -0.651 175.469 176.117 0.005 0.000 0.989 167 I CA -0.590 60.715 61.300 0.008 0.000 1.188 167 I CB 1.754 39.765 38.000 0.019 0.000 1.342 167 I HN 0.273 nan 8.210 nan 0.000 0.457 168 V N 6.574 126.485 119.914 -0.004 0.000 2.409 168 V HA 0.215 4.335 4.120 0.000 0.000 0.291 168 V C 0.464 176.583 176.094 0.042 0.000 1.020 168 V CA -0.377 61.926 62.300 0.004 0.000 0.848 168 V CB 1.518 33.307 31.823 -0.057 0.000 0.990 168 V HN 0.899 nan 8.190 nan 0.000 0.430 169 Q N 3.721 123.555 119.800 0.057 0.000 2.189 169 Q HA 0.286 4.626 4.340 0.000 0.000 0.223 169 Q C 0.080 176.130 176.000 0.084 0.000 0.828 169 Q CA -0.425 55.417 55.803 0.065 0.000 0.967 169 Q CB 0.563 29.327 28.738 0.043 0.000 1.139 169 Q HN 0.640 nan 8.270 nan 0.000 0.497 170 L N -1.395 119.896 121.223 0.114 0.000 2.416 170 L HA 0.564 4.904 4.340 0.000 0.000 0.262 170 L C -0.149 176.827 176.870 0.177 0.000 1.093 170 L CA -0.889 54.022 54.840 0.118 0.000 0.801 170 L CB 0.570 42.691 42.059 0.104 0.000 1.191 170 L HN -0.147 nan 8.230 nan 0.000 0.459 171 E N 0.402 120.650 120.200 0.081 0.000 2.301 171 E HA 0.143 4.493 4.350 0.000 0.000 0.275 171 E C -1.007 175.469 176.600 -0.207 0.000 1.030 171 E CA -0.522 55.863 56.400 -0.024 0.000 0.852 171 E CB 1.198 30.870 29.700 -0.046 0.000 1.060 171 E HN 0.698 nan 8.360 nan 0.000 0.401 172 D N 0.175 120.145 120.400 -0.717 0.000 2.488 172 D HA 0.111 4.751 4.640 0.000 0.000 0.238 172 D C 1.129 177.197 176.300 -0.388 0.000 1.138 172 D CA 1.553 54.891 54.000 -1.103 0.000 0.873 172 D CB 0.459 40.278 40.800 -1.635 0.000 1.183 172 D HN 0.613 nan 8.370 nan 0.000 0.458 173 G N 2.041 110.728 108.800 -0.188 0.000 2.205 173 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 173 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 173 G C 0.544 175.510 174.900 0.109 0.000 0.980 173 G CA 0.259 45.342 45.100 -0.029 0.000 0.632 173 G HN 0.787 nan 8.290 nan 0.000 0.533 174 V N 1.417 121.368 119.914 0.060 0.000 2.901 174 V HA 0.385 4.505 4.120 0.000 0.000 0.307 174 V C 1.011 177.175 176.094 0.116 0.000 1.084 174 V CA 0.907 63.258 62.300 0.086 0.000 1.184 174 V CB 1.528 33.371 31.823 0.034 0.000 0.941 174 V HN 0.633 nan 8.190 nan 0.000 0.493 175 Q N 4.290 124.118 119.800 0.046 0.000 2.327 175 Q HA 0.513 4.853 4.340 0.000 0.000 0.254 175 Q C -0.666 175.195 176.000 -0.231 0.000 0.952 175 Q CA -0.434 55.184 55.803 -0.308 0.000 0.884 175 Q CB 1.115 29.658 28.738 -0.326 0.000 1.224 175 Q HN 0.760 nan 8.270 nan 0.000 0.422 176 I N -0.786 119.607 120.570 -0.295 0.000 3.074 176 I HA 0.649 4.819 4.170 0.000 0.000 0.310 176 I C -0.920 175.095 176.117 -0.171 0.000 1.153 176 I CA -0.780 60.418 61.300 -0.170 0.000 0.993 176 I CB 2.193 40.131 38.000 -0.104 0.000 1.237 176 I HN 0.421 nan 8.210 nan 0.000 0.443 177 S N 1.148 116.778 115.700 -0.115 0.000 2.566 177 S HA 0.722 5.192 4.470 0.000 0.000 0.298 177 S C -0.326 174.231 174.600 -0.072 0.000 1.083 177 S CA -0.248 57.895 58.200 -0.093 0.000 0.978 177 S CB 1.058 64.210 63.200 -0.080 0.000 1.073 177 S HN 1.156 nan 8.310 nan 0.000 0.491 178 S N 2.379 118.047 115.700 -0.053 0.000 2.558 178 S HA 0.424 4.894 4.470 0.000 0.000 0.291 178 S C 1.326 175.895 174.600 -0.052 0.000 1.306 178 S CA 0.342 58.518 58.200 -0.040 0.000 1.056 178 S CB 0.056 63.246 63.200 -0.018 0.000 0.836 178 S HN 2.174 nan 8.310 nan 0.000 0.504 179 G N 1.531 110.294 108.800 -0.062 0.000 2.194 179 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 179 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 179 G C -0.321 174.529 174.900 -0.084 0.000 0.987 179 G CA 0.096 45.151 45.100 -0.074 0.000 0.635 179 G HN 0.779 nan 8.290 nan 0.000 0.520 180 D N 1.231 121.581 120.400 -0.084 0.000 2.304 180 D HA 0.502 5.142 4.640 0.000 0.000 0.247 180 D C 0.514 176.761 176.300 -0.089 0.000 1.089 180 D CA 0.422 54.376 54.000 -0.078 0.000 0.910 180 D CB 1.046 41.803 40.800 -0.072 0.000 1.199 180 D HN 0.051 nan 8.370 nan 0.000 0.426 181 T N 2.209 116.724 114.554 -0.064 0.000 2.794 181 T HA 0.174 4.525 4.350 0.000 0.000 0.296 181 T C 1.599 176.268 174.700 -0.052 0.000 0.949 181 T CA -0.260 61.807 62.100 -0.054 0.000 1.101 181 T CB 0.564 69.418 68.868 -0.024 0.000 0.905 181 T HN 0.178 nan 8.240 nan 0.000 0.516 182 L N 2.040 123.217 121.223 -0.077 0.000 2.298 182 L HA 0.453 4.793 4.340 0.000 0.000 0.209 182 L C 1.149 178.008 176.870 -0.018 0.000 1.084 182 L CA 0.209 55.013 54.840 -0.061 0.000 0.816 182 L CB -0.005 41.972 42.059 -0.137 0.000 0.967 182 L HN 0.688 nan 8.230 nan 0.000 0.460 183 A N -0.293 122.519 122.820 -0.013 0.000 2.586 183 A HA 0.740 5.060 4.320 0.000 0.000 0.290 183 A C -1.225 176.374 177.584 0.025 0.000 1.086 183 A CA -0.647 51.395 52.037 0.008 0.000 0.665 183 A CB 1.274 20.278 19.000 0.006 0.000 1.279 183 A HN 0.044 nan 8.150 nan 0.000 0.423 184 R N 0.090 120.610 120.500 0.032 0.000 2.561 184 R HA 0.634 4.974 4.340 0.000 0.000 0.297 184 R C -1.406 174.922 176.300 0.047 0.000 0.969 184 R CA -0.465 55.663 56.100 0.047 0.000 0.879 184 R CB 2.013 32.344 30.300 0.051 0.000 1.178 184 R HN 0.604 nan 8.270 nan 0.000 0.445 185 I N 4.439 125.042 120.570 0.056 0.000 2.321 185 I HA 0.306 4.476 4.170 0.000 0.000 0.291 185 I C -2.085 174.066 176.117 0.057 0.000 0.998 185 I CA -2.388 58.942 61.300 0.050 0.000 1.227 185 I CB 1.602 39.630 38.000 0.048 0.000 1.368 185 I HN 0.241 nan 8.210 nan 0.000 0.466 186 P HA 0.140 nan 4.420 nan 0.000 0.273 186 P C -1.107 176.226 177.300 0.055 0.000 1.250 186 P CA -0.455 62.678 63.100 0.055 0.000 0.793 186 P CB 0.472 32.196 31.700 0.039 0.000 1.011 187 Q N 0.261 120.099 119.800 0.063 0.000 2.205 187 Q HA 0.261 4.601 4.340 0.000 0.000 0.249 187 Q C 0.185 176.211 176.000 0.042 0.000 0.948 187 Q CA -0.853 54.985 55.803 0.059 0.000 0.895 187 Q CB 0.949 29.736 28.738 0.081 0.000 1.249 187 Q HN 0.391 nan 8.270 nan 0.000 0.458 188 E N 0.000 120.221 120.200 0.036 0.000 2.725 188 E HA 0.000 4.350 4.350 0.000 0.000 0.291 188 E CA 0.000 56.416 56.400 0.026 0.000 0.976 188 E CB 0.000 29.713 29.700 0.021 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440