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 3ibs_1_A DATA FIRST_RESID 4 DATA SEQUENCE KGVEVIIALD ISNSXLAQDV QPSRLEKAKR LISRLVDELD NDKVGXIVFA DATA SEQUENCE GDAFTQLPIT SDYISAKXFL ESISPSLISK QGTAIGEAIN LATRSFTPQE DATA SEQUENCE GVGRAIIVIT DGENHEGGAV EAAKAAAEKG IQVSVLGVGX PEGAPIPVEG DATA SEQUENCE TNDYRRDREG NVIVTRLNEG XCQEIAKDGK GIYVRVDNSN SAQKAISQEI DATA SEQUENCE SKXAKS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.018 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 G N 1.133 109.948 108.800 0.024 0.000 2.483 5 G HA2 0.435 4.395 3.960 -0.001 0.000 0.248 5 G HA3 0.435 4.395 3.960 -0.001 0.000 0.248 5 G C 0.296 175.218 174.900 0.036 0.000 1.248 5 G CA -0.139 44.983 45.100 0.037 0.000 0.838 5 G HN 0.347 nan 8.290 nan 0.000 0.566 6 V N -0.442 119.500 119.914 0.047 0.000 3.103 6 V HA 0.783 4.903 4.120 -0.001 0.000 0.318 6 V C -0.416 175.730 176.094 0.087 0.000 1.114 6 V CA -1.286 61.042 62.300 0.048 0.000 1.020 6 V CB 2.088 33.930 31.823 0.032 0.000 1.085 6 V HN 0.722 nan 8.190 nan 0.000 0.446 7 E N 0.648 120.920 120.200 0.119 0.000 2.176 7 E HA 0.675 5.024 4.350 -0.001 0.000 0.267 7 E C -1.594 175.189 176.600 0.306 0.000 0.893 7 E CA -0.662 55.874 56.400 0.226 0.000 0.761 7 E CB 2.354 32.267 29.700 0.355 0.000 1.133 7 E HN 0.579 nan 8.360 nan 0.000 0.409 8 V N 5.016 125.063 119.914 0.221 0.000 2.483 8 V HA 0.410 4.529 4.120 -0.001 0.000 0.297 8 V C -0.383 175.765 176.094 0.090 0.000 1.027 8 V CA -0.582 61.824 62.300 0.177 0.000 0.855 8 V CB 1.339 33.208 31.823 0.077 0.000 0.995 8 V HN 0.620 nan 8.190 nan 0.000 0.424 9 I N 5.821 126.439 120.570 0.079 0.000 2.362 9 I HA 0.487 4.657 4.170 -0.001 0.000 0.289 9 I C -0.545 175.569 176.117 -0.004 0.000 0.994 9 I CA -0.443 60.813 61.300 -0.074 0.000 1.158 9 I CB 1.897 39.696 38.000 -0.334 0.000 1.315 9 I HN 0.449 nan 8.210 nan 0.000 0.451 10 I N 5.713 126.275 120.570 -0.014 0.000 2.353 10 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 10 I C 0.336 176.467 176.117 0.024 0.000 0.992 10 I CA -0.084 61.223 61.300 0.012 0.000 1.268 10 I CB 1.538 39.539 38.000 0.003 0.000 1.387 10 I HN 0.603 nan 8.210 nan 0.000 0.478 11 A N 7.354 130.219 122.820 0.075 0.000 2.277 11 A HA 0.645 4.964 4.320 -0.001 0.000 0.318 11 A C -0.987 176.760 177.584 0.272 0.000 1.339 11 A CA -0.444 51.691 52.037 0.164 0.000 0.875 11 A CB 0.533 19.609 19.000 0.127 0.000 1.158 11 A HN 0.577 nan 8.150 nan 0.000 0.514 12 L N 2.530 123.826 121.223 0.122 0.000 2.272 12 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 12 L C -0.259 176.301 176.870 -0.515 0.000 1.032 12 L CA -0.322 54.470 54.840 -0.080 0.000 0.810 12 L CB 1.279 43.280 42.059 -0.097 0.000 1.205 12 L HN 0.630 nan 8.230 nan 0.000 0.422 13 D N 5.050 124.984 120.400 -0.777 0.000 2.382 13 D HA 0.036 4.675 4.640 -0.001 0.000 0.259 13 D C 0.706 176.668 176.300 -0.564 0.000 1.224 13 D CA 0.299 53.594 54.000 -1.174 0.000 0.894 13 D CB 0.559 40.999 40.800 -0.600 0.000 1.127 13 D HN 0.636 nan 8.370 nan 0.000 0.487 14 I N 0.797 121.067 120.570 -0.501 0.000 3.856 14 I HA 0.190 4.359 4.170 -0.001 0.000 0.330 14 I C 0.481 176.501 176.117 -0.161 0.000 1.546 14 I CA -0.746 60.404 61.300 -0.249 0.000 1.132 14 I CB 0.160 38.049 38.000 -0.185 0.000 1.157 14 I HN 0.111 nan 8.210 nan 0.000 0.440 15 S N 0.508 116.105 115.700 -0.171 0.000 2.596 15 S HA 0.190 4.659 4.470 -0.001 0.000 0.260 15 S C 0.961 175.533 174.600 -0.046 0.000 1.336 15 S CA -0.213 57.944 58.200 -0.072 0.000 0.993 15 S CB 0.530 63.708 63.200 -0.037 0.000 0.923 15 S HN 0.405 nan 8.310 nan 0.000 0.567 16 N N 1.491 120.182 118.700 -0.016 0.000 2.137 16 N HA -0.095 4.645 4.740 -0.001 0.000 0.190 16 N C 1.111 176.620 175.510 -0.001 0.000 1.017 16 N CA 1.252 54.298 53.050 -0.005 0.000 0.859 16 N CB -1.166 37.326 38.487 0.009 0.000 1.002 16 N HN 0.853 nan 8.380 nan 0.000 0.428 20 A N 0.696 123.530 122.820 0.023 0.000 2.520 20 A HA 0.193 4.513 4.320 -0.001 0.000 0.235 20 A C 0.606 178.209 177.584 0.032 0.000 1.065 20 A CA 0.780 52.842 52.037 0.040 0.000 0.764 20 A CB 0.177 19.199 19.000 0.037 0.000 1.002 20 A HN 0.438 nan 8.150 nan 0.000 0.502 21 Q N 0.278 120.105 119.800 0.045 0.000 2.211 21 Q HA 0.063 4.402 4.340 -0.001 0.000 0.301 21 Q C -0.323 175.696 176.000 0.031 0.000 0.884 21 Q CA -0.025 55.798 55.803 0.034 0.000 1.115 21 Q CB 0.454 29.216 28.738 0.040 0.000 1.217 21 Q HN 0.917 nan 8.270 nan 0.000 0.451 22 D N -0.877 119.539 120.400 0.026 0.000 2.355 22 D HA -0.024 4.615 4.640 -0.001 0.000 0.218 22 D C 0.516 176.824 176.300 0.015 0.000 1.004 22 D CA 0.177 54.189 54.000 0.020 0.000 0.880 22 D CB 0.479 41.291 40.800 0.019 0.000 0.911 22 D HN 0.075 nan 8.370 nan 0.000 0.528 23 V N 0.331 120.252 119.914 0.012 0.000 2.789 23 V HA 0.289 4.409 4.120 -0.001 0.000 0.311 23 V C -1.426 174.670 176.094 0.005 0.000 1.073 23 V CA -0.825 61.479 62.300 0.006 0.000 0.921 23 V CB 2.275 34.100 31.823 0.003 0.000 1.009 23 V HN -0.079 nan 8.190 nan 0.000 0.426 24 Q N 5.756 125.557 119.800 0.002 0.000 2.243 24 Q HA 0.405 4.745 4.340 -0.001 0.000 0.252 24 Q C -1.969 174.029 176.000 -0.003 0.000 0.909 24 Q CA -1.967 53.837 55.803 0.001 0.000 0.922 24 Q CB 1.625 30.364 28.738 0.001 0.000 1.215 24 Q HN 0.559 nan 8.270 nan 0.000 0.427 25 P HA -0.049 nan 4.420 nan 0.000 0.227 25 P C -0.147 177.153 177.300 0.000 0.000 1.161 25 P CA 0.763 63.862 63.100 -0.002 0.000 0.788 25 P CB 0.546 32.243 31.700 -0.005 0.000 0.822 26 S N -3.057 112.641 115.700 -0.003 0.000 2.643 26 S HA 0.407 4.877 4.470 -0.001 0.000 0.270 26 S C 0.723 175.320 174.600 -0.006 0.000 1.166 26 S CA -0.956 57.243 58.200 -0.001 0.000 0.815 26 S CB 1.380 64.576 63.200 -0.005 0.000 1.139 26 S HN -0.234 nan 8.310 nan 0.000 0.472 27 R N -0.601 119.896 120.500 -0.005 0.000 2.083 27 R HA -0.053 4.286 4.340 -0.001 0.000 0.237 27 R C 2.041 178.328 176.300 -0.022 0.000 1.137 27 R CA 1.638 57.732 56.100 -0.010 0.000 0.951 27 R CB -0.735 29.560 30.300 -0.008 0.000 0.851 27 R HN 0.547 nan 8.270 nan 0.000 0.434 28 L N 1.202 122.407 121.223 -0.029 0.000 2.056 28 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 28 L C 2.062 178.913 176.870 -0.032 0.000 1.078 28 L CA 1.894 56.709 54.840 -0.041 0.000 0.749 28 L CB -0.439 41.591 42.059 -0.048 0.000 0.901 28 L HN 0.006 nan 8.230 nan 0.000 0.433 29 E N -0.308 119.878 120.200 -0.023 0.000 2.107 29 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 29 E C 2.156 178.746 176.600 -0.017 0.000 0.982 29 E CA 1.075 57.464 56.400 -0.019 0.000 0.809 29 E CB -0.105 29.586 29.700 -0.015 0.000 0.756 29 E HN 0.348 nan 8.360 nan 0.000 0.459 30 K N 0.390 120.780 120.400 -0.016 0.000 2.057 30 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 30 K C 1.860 178.448 176.600 -0.020 0.000 1.049 30 K CA 1.632 57.910 56.287 -0.016 0.000 0.931 30 K CB -0.712 31.780 32.500 -0.013 0.000 0.714 30 K HN 0.123 nan 8.250 nan 0.000 0.440 31 A N 0.849 123.655 122.820 -0.023 0.000 1.908 31 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 31 A C 1.998 179.568 177.584 -0.024 0.000 1.181 31 A CA 2.073 54.094 52.037 -0.026 0.000 0.627 31 A CB -0.513 18.467 19.000 -0.034 0.000 0.818 31 A HN 0.420 nan 8.150 nan 0.000 0.445 32 K N -0.654 119.732 120.400 -0.023 0.000 2.057 32 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 32 K C 2.293 178.884 176.600 -0.014 0.000 1.049 32 K CA 1.499 57.775 56.287 -0.017 0.000 0.931 32 K CB -0.186 32.305 32.500 -0.015 0.000 0.714 32 K HN 0.405 nan 8.250 nan 0.000 0.440 33 R N 0.731 121.223 120.500 -0.015 0.000 2.096 33 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 33 R C 2.441 178.729 176.300 -0.018 0.000 1.127 33 R CA 1.024 57.116 56.100 -0.014 0.000 0.968 33 R CB -0.394 29.898 30.300 -0.013 0.000 0.861 33 R HN 0.205 nan 8.270 nan 0.000 0.440 34 L N 0.879 122.089 121.223 -0.022 0.000 2.046 34 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 34 L C 2.103 178.955 176.870 -0.029 0.000 1.077 34 L CA 1.426 56.250 54.840 -0.026 0.000 0.747 34 L CB -0.104 41.938 42.059 -0.028 0.000 0.896 34 L HN 0.133 nan 8.230 nan 0.000 0.432 35 I N -0.906 119.648 120.570 -0.026 0.000 2.226 35 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 35 I C 2.767 178.863 176.117 -0.035 0.000 1.100 35 I CA 1.409 62.692 61.300 -0.029 0.000 1.374 35 I CB -0.414 37.573 38.000 -0.020 0.000 1.057 35 I HN 0.304 nan 8.210 nan 0.000 0.413 36 S N 0.727 116.413 115.700 -0.025 0.000 2.370 36 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 36 S C 2.183 176.760 174.600 -0.039 0.000 1.033 36 S CA 1.576 59.762 58.200 -0.023 0.000 1.011 36 S CB -0.162 63.033 63.200 -0.009 0.000 0.852 36 S HN 0.340 nan 8.310 nan 0.000 0.457 37 R N 0.250 120.727 120.500 -0.037 0.000 2.115 37 R HA 0.145 4.484 4.340 -0.001 0.000 0.226 37 R C 2.440 178.704 176.300 -0.059 0.000 1.100 37 R CA 1.108 57.183 56.100 -0.042 0.000 0.980 37 R CB -0.462 29.819 30.300 -0.032 0.000 0.875 37 R HN 0.435 nan 8.270 nan 0.000 0.445 38 L N 0.733 121.919 121.223 -0.062 0.000 2.012 38 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 38 L C 1.975 178.770 176.870 -0.126 0.000 1.073 38 L CA 1.417 56.211 54.840 -0.076 0.000 0.748 38 L CB -0.180 41.843 42.059 -0.061 0.000 0.891 38 L HN -0.007 nan 8.230 nan 0.000 0.431 39 V N 0.100 119.925 119.914 -0.149 0.000 2.407 39 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 39 V C 2.088 177.989 176.094 -0.322 0.000 1.055 39 V CA 1.974 64.109 62.300 -0.276 0.000 1.049 39 V CB -0.796 30.903 31.823 -0.207 0.000 0.662 39 V HN 0.512 nan 8.190 nan 0.000 0.455 40 D N -0.147 120.154 120.400 -0.165 0.000 2.221 40 D HA -0.131 4.508 4.640 -0.001 0.000 0.204 40 D C 2.088 178.325 176.300 -0.105 0.000 0.982 40 D CA 0.884 54.819 54.000 -0.108 0.000 0.857 40 D CB -0.092 40.677 40.800 -0.052 0.000 0.934 40 D HN 0.436 nan 8.370 nan 0.000 0.475 41 E N -0.082 120.047 120.200 -0.117 0.000 2.478 41 E HA 0.088 4.437 4.350 -0.001 0.000 0.194 41 E C 0.822 177.364 176.600 -0.097 0.000 1.045 41 E CA -0.102 56.248 56.400 -0.083 0.000 0.868 41 E CB 0.396 30.058 29.700 -0.063 0.000 0.885 41 E HN 0.355 nan 8.360 nan 0.000 0.505 42 L N 1.004 122.111 121.223 -0.194 0.000 2.439 42 L HA 0.037 4.376 4.340 -0.001 0.000 0.269 42 L C 1.190 178.038 176.870 -0.036 0.000 1.179 42 L CA 0.070 54.801 54.840 -0.183 0.000 0.828 42 L CB 0.432 42.233 42.059 -0.429 0.000 1.106 42 L HN -0.080 nan 8.230 nan 0.000 0.467 43 D N 0.466 120.911 120.400 0.075 0.000 3.074 43 D HA -0.050 4.589 4.640 -0.001 0.000 0.227 43 D C 0.900 177.312 176.300 0.188 0.000 1.553 43 D CA 0.220 54.302 54.000 0.137 0.000 1.347 43 D CB 0.205 41.046 40.800 0.069 0.000 1.021 43 D HN 0.439 nan 8.370 nan 0.000 0.260 44 N N 0.983 119.755 118.700 0.120 0.000 2.346 44 N HA 0.097 4.836 4.740 -0.001 0.000 0.225 44 N C -1.240 174.339 175.510 0.115 0.000 1.144 44 N CA -0.012 53.094 53.050 0.094 0.000 0.837 44 N CB -0.063 38.455 38.487 0.052 0.000 1.069 44 N HN 0.157 nan 8.380 nan 0.000 0.487 45 D N -0.214 120.312 120.400 0.210 0.000 2.384 45 D HA 0.316 4.955 4.640 -0.001 0.000 0.250 45 D C -0.161 176.281 176.300 0.238 0.000 1.029 45 D CA -0.217 53.892 54.000 0.182 0.000 0.990 45 D CB 1.546 42.424 40.800 0.129 0.000 1.175 45 D HN 0.035 nan 8.370 nan 0.000 0.532 46 K N 0.118 120.617 120.400 0.165 0.000 2.259 46 K HA 0.641 4.960 4.320 -0.001 0.000 0.249 46 K C -1.105 175.574 176.600 0.132 0.000 0.942 46 K CA -0.956 55.424 56.287 0.155 0.000 0.816 46 K CB 2.847 35.401 32.500 0.092 0.000 1.155 46 K HN 0.091 nan 8.250 nan 0.000 0.428 47 V N 1.128 121.111 119.914 0.115 0.000 2.789 47 V HA 0.805 4.924 4.120 -0.001 0.000 0.311 47 V C -0.707 175.381 176.094 -0.010 0.000 1.073 47 V CA -0.192 62.138 62.300 0.050 0.000 0.921 47 V CB 1.827 33.674 31.823 0.039 0.000 1.009 47 V HN 0.933 nan 8.190 nan 0.000 0.426 51 V N 2.626 122.362 119.914 -0.297 0.000 2.667 51 V HA 0.871 4.991 4.120 -0.001 0.000 0.308 51 V C -0.811 175.202 176.094 -0.134 0.000 1.048 51 V CA -0.565 61.562 62.300 -0.289 0.000 0.928 51 V CB 1.627 33.188 31.823 -0.436 0.000 1.004 51 V HN 0.644 nan 8.190 nan 0.000 0.444 52 F N 1.385 121.247 119.950 -0.147 0.000 2.631 52 F HA 1.030 5.556 4.527 -0.002 0.000 0.308 52 F C -0.118 175.671 175.800 -0.018 0.000 1.097 52 F CA -0.115 57.847 58.000 -0.064 0.000 0.952 52 F CB 1.239 40.217 39.000 -0.035 0.000 1.307 52 F HN 0.890 nan 8.300 nan 0.000 0.450 53 A N 2.058 124.989 122.820 0.185 0.000 2.254 53 A HA 0.641 4.960 4.320 -0.001 0.000 0.186 53 A C 1.503 179.229 177.584 0.236 0.000 1.413 53 A CA 0.224 52.345 52.037 0.139 0.000 1.742 53 A CB -0.693 18.332 19.000 0.042 0.000 2.016 53 A HN 1.285 nan 8.150 nan 0.000 0.796 54 G N -0.358 108.534 108.800 0.154 0.000 2.443 54 G HA2 0.217 4.177 3.960 -0.001 0.000 0.219 54 G HA3 0.217 4.177 3.960 -0.001 0.000 0.219 54 G C 0.101 175.083 174.900 0.138 0.000 1.131 54 G CA 1.312 46.493 45.100 0.134 0.000 0.775 54 G HN 0.501 nan 8.290 nan 0.000 0.547 55 D N -0.977 119.519 120.400 0.160 0.000 2.497 55 D HA 0.657 5.296 4.640 -0.001 0.000 0.243 55 D C -0.468 175.961 176.300 0.215 0.000 1.039 55 D CA -0.274 53.824 54.000 0.164 0.000 1.052 55 D CB 2.016 42.911 40.800 0.159 0.000 1.344 55 D HN 0.125 nan 8.370 nan 0.000 0.553 56 A N 0.333 123.269 122.820 0.194 0.000 2.365 56 A HA 0.753 5.073 4.320 -0.001 0.000 0.318 56 A C -1.245 176.483 177.584 0.240 0.000 1.091 56 A CA -0.662 51.488 52.037 0.187 0.000 0.763 56 A CB 0.795 19.858 19.000 0.107 0.000 1.248 56 A HN 0.469 nan 8.150 nan 0.000 0.442 57 F N -0.656 119.348 119.950 0.090 0.000 2.643 57 F HA 0.733 5.259 4.527 -0.002 0.000 0.314 57 F C -0.322 175.513 175.800 0.058 0.000 1.096 57 F CA -0.765 57.271 58.000 0.060 0.000 0.953 57 F CB 1.037 40.068 39.000 0.051 0.000 1.345 57 F HN 0.320 nan 8.300 nan 0.000 0.468 58 T N 2.284 117.010 114.554 0.286 0.000 2.752 58 T HA 0.133 4.482 4.350 -0.001 0.000 0.295 58 T C 0.655 175.502 174.700 0.246 0.000 0.923 58 T CA 0.179 62.371 62.100 0.153 0.000 1.112 58 T CB 1.129 70.076 68.868 0.131 0.000 0.884 58 T HN 0.792 nan 8.240 nan 0.000 0.525 59 Q N 3.550 123.382 119.800 0.054 0.000 2.226 59 Q HA 0.243 4.582 4.340 -0.001 0.000 0.199 59 Q C 0.055 176.215 176.000 0.266 0.000 0.945 59 Q CA 0.752 56.654 55.803 0.165 0.000 0.861 59 Q CB 0.201 28.939 28.738 0.001 0.000 0.953 59 Q HN 0.556 nan 8.270 nan 0.000 0.490 60 L N 1.576 122.856 121.223 0.096 0.000 2.441 60 L HA 0.605 4.945 4.340 -0.001 0.000 0.270 60 L C -2.730 174.089 176.870 -0.085 0.000 0.973 60 L CA -2.165 52.643 54.840 -0.054 0.000 0.842 60 L CB 1.937 43.921 42.059 -0.125 0.000 1.239 60 L HN -0.052 nan 8.230 nan 0.000 0.406 61 P HA 0.220 nan 4.420 nan 0.000 0.271 61 P C -0.219 177.016 177.300 -0.108 0.000 1.218 61 P CA -0.208 62.843 63.100 -0.083 0.000 0.780 61 P CB 0.630 32.295 31.700 -0.057 0.000 0.901 62 I N 1.752 122.264 120.570 -0.097 0.000 2.821 62 I HA 0.050 4.219 4.170 -0.001 0.000 0.294 62 I C 0.174 176.257 176.117 -0.056 0.000 1.210 62 I CA 1.668 62.920 61.300 -0.079 0.000 1.430 62 I CB -0.008 37.945 38.000 -0.080 0.000 1.356 62 I HN 0.276 nan 8.210 nan 0.000 0.563 63 T N 3.607 118.139 114.554 -0.037 0.000 2.889 63 T HA 0.282 4.631 4.350 -0.001 0.000 0.315 63 T C 0.423 175.114 174.700 -0.014 0.000 1.291 63 T CA -0.080 61.990 62.100 -0.049 0.000 1.028 63 T CB 1.343 70.148 68.868 -0.105 0.000 1.235 63 T HN 0.637 nan 8.240 nan 0.000 0.491 64 S N 1.379 117.023 115.700 -0.094 0.000 2.575 64 S HA 0.171 4.641 4.470 -0.001 0.000 0.215 64 S C 0.365 174.652 174.600 -0.521 0.000 0.966 64 S CA -0.160 57.890 58.200 -0.249 0.000 0.911 64 S CB -0.007 63.064 63.200 -0.216 0.000 0.780 64 S HN 0.656 nan 8.310 nan 0.000 0.514 65 D N 1.289 121.534 120.400 -0.258 0.000 2.453 65 D HA 0.153 4.792 4.640 -0.001 0.000 0.223 65 D C 0.065 176.323 176.300 -0.069 0.000 1.183 65 D CA -0.595 53.279 54.000 -0.210 0.000 0.933 65 D CB -0.042 40.684 40.800 -0.123 0.000 1.038 65 D HN 0.190 nan 8.370 nan 0.000 0.513 66 Y N 2.840 123.126 120.300 -0.024 0.000 2.337 66 Y HA -0.075 4.474 4.550 -0.001 0.000 0.293 66 Y C 2.114 178.014 175.900 -0.000 0.000 1.123 66 Y CA -0.092 57.998 58.100 -0.015 0.000 1.201 66 Y CB -0.343 38.112 38.460 -0.007 0.000 1.011 66 Y HN 0.412 nan 8.280 nan 0.000 0.545 67 I N -0.589 120.061 120.570 0.133 0.000 2.127 67 I HA -0.289 3.881 4.170 -0.001 0.000 0.241 67 I C 2.240 178.419 176.117 0.103 0.000 1.075 67 I CA 1.473 62.830 61.300 0.096 0.000 1.334 67 I CB -1.468 36.566 38.000 0.058 0.000 1.040 67 I HN 0.105 nan 8.210 nan 0.000 0.405 68 S N 0.890 116.639 115.700 0.082 0.000 2.383 68 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 68 S C 2.252 176.931 174.600 0.132 0.000 1.026 68 S CA 1.127 59.400 58.200 0.121 0.000 0.981 68 S CB -0.282 62.928 63.200 0.017 0.000 0.818 68 S HN 0.545 nan 8.310 nan 0.000 0.472 69 A N 1.806 124.657 122.820 0.050 0.000 1.883 69 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 69 A C 1.328 178.989 177.584 0.128 0.000 1.186 69 A CA 1.211 53.278 52.037 0.050 0.000 0.624 69 A CB -0.389 18.660 19.000 0.083 0.000 0.822 69 A HN 0.437 nan 8.150 nan 0.000 0.444 73 L N 1.659 122.989 121.223 0.179 0.000 2.017 73 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 73 L C 2.510 179.405 176.870 0.041 0.000 1.073 73 L CA 2.512 57.403 54.840 0.085 0.000 0.745 73 L CB -0.736 41.360 42.059 0.063 0.000 0.894 73 L HN 0.244 nan 8.230 nan 0.000 0.432 74 E N -0.398 119.823 120.200 0.035 0.000 2.160 74 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 74 E C 1.950 178.543 176.600 -0.011 0.000 0.991 74 E CA 1.515 57.920 56.400 0.008 0.000 0.810 74 E CB -0.228 29.477 29.700 0.008 0.000 0.742 74 E HN 0.663 nan 8.360 nan 0.000 0.466 75 S N 0.062 115.746 115.700 -0.026 0.000 2.561 75 S HA 0.071 4.540 4.470 -0.001 0.000 0.225 75 S C 1.213 175.802 174.600 -0.019 0.000 0.977 75 S CA -0.337 57.837 58.200 -0.043 0.000 0.926 75 S CB -0.523 62.617 63.200 -0.100 0.000 0.769 75 S HN 0.201 nan 8.310 nan 0.000 0.533 76 I N 3.470 124.035 120.570 -0.009 0.000 2.598 76 I HA 0.216 4.385 4.170 -0.001 0.000 0.284 76 I C 0.477 176.583 176.117 -0.018 0.000 1.140 76 I CA 0.068 61.361 61.300 -0.012 0.000 1.420 76 I CB 0.490 38.475 38.000 -0.024 0.000 1.387 76 I HN 0.441 nan 8.210 nan 0.000 0.553 77 S N 5.727 121.419 115.700 -0.013 0.000 2.596 77 S HA 0.473 4.943 4.470 -0.001 0.000 0.270 77 S C -2.440 172.153 174.600 -0.012 0.000 1.155 77 S CA -1.189 57.001 58.200 -0.017 0.000 0.827 77 S CB 2.001 65.195 63.200 -0.011 0.000 1.130 77 S HN 0.233 nan 8.310 nan 0.000 0.467 78 P HA -0.083 nan 4.420 nan 0.000 0.219 78 P C 1.575 178.883 177.300 0.014 0.000 1.146 78 P CA 1.765 64.856 63.100 -0.015 0.000 0.808 78 P CB -0.148 31.540 31.700 -0.019 0.000 0.779 79 S N -1.027 114.683 115.700 0.016 0.000 2.500 79 S HA -0.094 4.375 4.470 -0.001 0.000 0.239 79 S C 1.804 176.436 174.600 0.054 0.000 0.989 79 S CA 0.731 58.947 58.200 0.026 0.000 0.951 79 S CB -1.576 61.632 63.200 0.013 0.000 0.759 79 S HN 0.113 nan 8.310 nan 0.000 0.523 80 L N 0.143 121.417 121.223 0.085 0.000 2.127 80 L HA 0.142 4.481 4.340 -0.001 0.000 0.211 80 L C 0.543 177.551 176.870 0.230 0.000 1.089 80 L CA 1.017 55.964 54.840 0.179 0.000 0.757 80 L CB -0.404 41.817 42.059 0.270 0.000 0.899 80 L HN 0.363 nan 8.230 nan 0.000 0.434 81 I N -1.270 119.400 120.570 0.167 0.000 2.468 81 I HA 0.071 4.240 4.170 -0.001 0.000 0.285 81 I C 0.911 177.079 176.117 0.086 0.000 1.039 81 I CA -0.184 61.211 61.300 0.159 0.000 1.074 81 I CB 2.021 40.131 38.000 0.182 0.000 1.228 81 I HN -0.096 nan 8.210 nan 0.000 0.436 82 S N 3.800 119.541 115.700 0.067 0.000 2.406 82 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 82 S C 1.018 175.645 174.600 0.046 0.000 1.030 82 S CA 0.169 58.396 58.200 0.045 0.000 0.958 82 S CB -0.058 63.160 63.200 0.030 0.000 0.811 82 S HN 0.624 nan 8.310 nan 0.000 0.489 83 K N 2.324 122.758 120.400 0.056 0.000 2.436 83 K HA 0.030 4.349 4.320 -0.001 0.000 0.282 83 K C -0.286 176.352 176.600 0.063 0.000 1.044 83 K CA 0.030 56.351 56.287 0.057 0.000 1.028 83 K CB 0.289 32.827 32.500 0.064 0.000 0.919 83 K HN 0.193 nan 8.250 nan 0.000 0.474 84 Q N 1.781 121.613 119.800 0.053 0.000 2.256 84 Q HA 0.578 4.917 4.340 -0.001 0.000 0.232 84 Q C 0.263 176.305 176.000 0.069 0.000 0.965 84 Q CA -0.072 55.764 55.803 0.055 0.000 0.908 84 Q CB 1.862 30.625 28.738 0.041 0.000 1.209 84 Q HN 0.972 nan 8.270 nan 0.000 0.489 85 G N -0.551 108.298 108.800 0.083 0.000 2.369 85 G HA2 0.091 4.050 3.960 -0.001 0.000 0.293 85 G HA3 0.091 4.050 3.960 -0.001 0.000 0.293 85 G C -1.349 173.649 174.900 0.164 0.000 1.301 85 G CA -0.679 44.485 45.100 0.107 0.000 0.913 85 G HN 0.387 nan 8.290 nan 0.000 0.540 86 T N 0.833 115.515 114.554 0.213 0.000 3.542 86 T HA 0.573 4.922 4.350 -0.001 0.000 0.276 86 T C 0.389 175.294 174.700 0.341 0.000 1.412 86 T CA 0.554 62.852 62.100 0.330 0.000 1.664 86 T CB 0.855 69.889 68.868 0.276 0.000 0.863 86 T HN 1.610 nan 8.240 nan 0.000 0.661 87 A N 2.167 125.162 122.820 0.292 0.000 3.118 87 A HA 0.425 4.744 4.320 -0.001 0.000 0.256 87 A C 1.500 178.899 177.584 -0.309 0.000 1.667 87 A CA -0.306 51.785 52.037 0.089 0.000 1.338 87 A CB -1.055 18.004 19.000 0.099 0.000 1.127 87 A HN 0.826 nan 8.150 nan 0.000 0.634 88 I N 0.363 120.680 120.570 -0.421 0.000 2.226 88 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 88 I C 2.686 178.532 176.117 -0.450 0.000 1.100 88 I CA 1.511 62.356 61.300 -0.758 0.000 1.374 88 I CB -0.282 37.351 38.000 -0.613 0.000 1.057 88 I HN 0.542 nan 8.210 nan 0.000 0.413 89 G N 0.497 109.177 108.800 -0.200 0.000 2.459 89 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 89 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 89 G C 1.503 176.352 174.900 -0.085 0.000 1.183 89 G CA 0.716 45.770 45.100 -0.077 0.000 0.776 89 G HN 0.413 nan 8.290 nan 0.000 0.552 90 E N 0.543 120.700 120.200 -0.073 0.000 2.097 90 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 90 E C 2.905 179.451 176.600 -0.091 0.000 1.000 90 E CA 0.886 57.254 56.400 -0.053 0.000 0.804 90 E CB -0.204 29.488 29.700 -0.014 0.000 0.740 90 E HN 0.434 nan 8.360 nan 0.000 0.454 91 A N 1.086 123.776 122.820 -0.216 0.000 1.898 91 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 91 A C 2.178 179.682 177.584 -0.133 0.000 1.181 91 A CA 0.994 52.906 52.037 -0.209 0.000 0.620 91 A CB -0.518 18.201 19.000 -0.469 0.000 0.819 91 A HN 0.128 nan 8.150 nan 0.000 0.442 92 I N 0.138 120.617 120.570 -0.151 0.000 2.226 92 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 92 I C 2.100 178.209 176.117 -0.014 0.000 1.100 92 I CA 1.222 62.483 61.300 -0.065 0.000 1.374 92 I CB -0.463 37.495 38.000 -0.071 0.000 1.057 92 I HN 0.298 nan 8.210 nan 0.000 0.413 93 N N 0.760 119.446 118.700 -0.023 0.000 2.120 93 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 93 N C 1.786 177.305 175.510 0.015 0.000 1.024 93 N CA 1.104 54.157 53.050 0.006 0.000 0.852 93 N CB -0.468 38.021 38.487 0.003 0.000 1.003 93 N HN 0.204 nan 8.380 nan 0.000 0.424 94 L N 1.116 122.338 121.223 -0.002 0.000 2.046 94 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 94 L C 2.050 178.909 176.870 -0.020 0.000 1.077 94 L CA 1.537 56.377 54.840 0.001 0.000 0.747 94 L CB -0.976 41.086 42.059 0.005 0.000 0.896 94 L HN 0.126 nan 8.230 nan 0.000 0.432 95 A N -0.947 121.854 122.820 -0.031 0.000 1.908 95 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 95 A C 2.409 179.996 177.584 0.005 0.000 1.181 95 A CA 2.640 54.624 52.037 -0.088 0.000 0.627 95 A CB -1.504 17.473 19.000 -0.037 0.000 0.818 95 A HN 0.644 nan 8.150 nan 0.000 0.445 96 T N -1.801 112.857 114.554 0.173 0.000 2.803 96 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 96 T C 1.758 176.599 174.700 0.234 0.000 1.052 96 T CA 1.441 63.722 62.100 0.302 0.000 1.136 96 T CB -0.461 68.502 68.868 0.160 0.000 0.864 96 T HN 0.555 nan 8.240 nan 0.000 0.467 97 R N 0.856 121.420 120.500 0.105 0.000 2.307 97 R HA 0.201 4.540 4.340 -0.001 0.000 0.199 97 R C 1.841 178.166 176.300 0.042 0.000 1.000 97 R CA 0.823 56.966 56.100 0.071 0.000 1.023 97 R CB -0.010 30.313 30.300 0.039 0.000 0.908 97 R HN 0.385 nan 8.270 nan 0.000 0.473 98 S N -0.223 115.458 115.700 -0.031 0.000 2.539 98 S HA 0.184 4.654 4.470 -0.001 0.000 0.221 98 S C -0.039 174.454 174.600 -0.177 0.000 0.987 98 S CA -0.251 57.868 58.200 -0.134 0.000 0.929 98 S CB 0.212 63.274 63.200 -0.229 0.000 0.832 98 S HN 0.025 nan 8.310 nan 0.000 0.492 99 F N 3.100 123.054 119.950 0.007 0.000 2.380 99 F HA 0.286 4.812 4.527 -0.002 0.000 0.325 99 F C 1.555 177.358 175.800 0.005 0.000 1.136 99 F CA -0.737 57.266 58.000 0.005 0.000 1.171 99 F CB 0.207 39.210 39.000 0.004 0.000 1.230 99 F HN -0.066 nan 8.300 nan 0.000 0.554 100 T N -0.240 114.442 114.554 0.213 0.000 2.856 100 T HA 0.119 4.469 4.350 -0.001 0.000 0.306 100 T C -1.520 173.242 174.700 0.103 0.000 1.062 100 T CA -1.216 60.953 62.100 0.116 0.000 1.083 100 T CB 0.910 69.828 68.868 0.083 0.000 0.984 100 T HN 0.440 nan 8.240 nan 0.000 0.542 101 P HA -0.063 nan 4.420 nan 0.000 0.221 101 P C 0.616 177.934 177.300 0.031 0.000 1.150 101 P CA 0.524 63.651 63.100 0.046 0.000 0.800 101 P CB -0.021 31.698 31.700 0.033 0.000 0.787 102 Q N 1.297 121.115 119.800 0.030 0.000 2.320 102 Q HA -0.090 4.249 4.340 -0.001 0.000 0.311 102 Q C 0.395 176.399 176.000 0.005 0.000 1.083 102 Q CA 0.463 56.277 55.803 0.018 0.000 1.001 102 Q CB 0.209 28.960 28.738 0.021 0.000 1.074 102 Q HN 0.178 nan 8.270 nan 0.000 0.379 103 E N 2.536 122.735 120.200 -0.001 0.000 2.349 103 E HA 0.224 4.573 4.350 -0.001 0.000 0.262 103 E C 0.295 176.887 176.600 -0.013 0.000 1.088 103 E CA 0.796 57.189 56.400 -0.012 0.000 0.899 103 E CB 0.811 30.504 29.700 -0.011 0.000 1.044 103 E HN 0.939 nan 8.360 nan 0.000 0.420 104 G N 1.815 110.601 108.800 -0.022 0.000 2.141 104 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.231 104 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.231 104 G C -0.281 174.606 174.900 -0.021 0.000 0.984 104 G CA 0.199 45.288 45.100 -0.020 0.000 0.660 104 G HN 0.386 nan 8.290 nan 0.000 0.525 105 V N 0.661 120.557 119.914 -0.031 0.000 2.495 105 V HA 0.765 4.884 4.120 -0.001 0.000 0.298 105 V C 1.130 177.189 176.094 -0.058 0.000 1.031 105 V CA -0.340 61.943 62.300 -0.029 0.000 0.871 105 V CB 1.641 33.457 31.823 -0.012 0.000 0.988 105 V HN 0.797 nan 8.190 nan 0.000 0.432 106 G N 4.428 113.202 108.800 -0.044 0.000 2.365 106 G HA2 0.442 4.402 3.960 -0.001 0.000 0.249 106 G HA3 0.442 4.402 3.960 -0.001 0.000 0.249 106 G C -0.179 174.670 174.900 -0.085 0.000 1.288 106 G CA -0.260 44.804 45.100 -0.060 0.000 0.887 106 G HN 0.695 nan 8.290 nan 0.000 0.524 107 R N 0.928 121.332 120.500 -0.160 0.000 2.574 107 R HA 0.639 4.978 4.340 -0.001 0.000 0.288 107 R C -0.750 175.438 176.300 -0.186 0.000 1.004 107 R CA -0.666 55.271 56.100 -0.272 0.000 0.895 107 R CB 2.430 32.267 30.300 -0.770 0.000 1.191 107 R HN 0.674 nan 8.270 nan 0.000 0.444 108 A N 3.638 126.459 122.820 0.000 0.000 2.414 108 A HA 0.706 5.025 4.320 -0.001 0.000 0.306 108 A C -0.764 176.965 177.584 0.242 0.000 1.054 108 A CA -0.730 51.351 52.037 0.073 0.000 0.724 108 A CB 1.140 20.173 19.000 0.055 0.000 1.267 108 A HN 0.658 nan 8.150 nan 0.000 0.418 109 I N 2.141 122.823 120.570 0.186 0.000 2.378 109 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 109 I C -0.864 175.309 176.117 0.094 0.000 0.992 109 I CA -0.279 61.129 61.300 0.180 0.000 1.154 109 I CB 1.643 39.744 38.000 0.169 0.000 1.315 109 I HN 0.477 nan 8.210 nan 0.000 0.448 110 I N 7.010 127.624 120.570 0.074 0.000 2.390 110 I HA 0.271 4.441 4.170 -0.001 0.000 0.283 110 I C -0.455 175.699 176.117 0.062 0.000 1.016 110 I CA -0.711 60.621 61.300 0.054 0.000 1.151 110 I CB 1.536 39.558 38.000 0.036 0.000 1.293 110 I HN 0.188 nan 8.210 nan 0.000 0.458 111 V N 7.552 127.508 119.914 0.070 0.000 2.461 111 V HA 0.358 4.477 4.120 -0.001 0.000 0.275 111 V C 0.231 176.392 176.094 0.112 0.000 1.047 111 V CA -0.203 62.161 62.300 0.108 0.000 0.955 111 V CB 1.281 33.148 31.823 0.074 0.000 0.988 111 V HN 0.471 nan 8.190 nan 0.000 0.471 112 I N 4.771 125.418 120.570 0.129 0.000 2.382 112 I HA 0.602 4.771 4.170 -0.001 0.000 0.285 112 I C -0.041 176.122 176.117 0.076 0.000 1.007 112 I CA 0.114 61.460 61.300 0.075 0.000 1.142 112 I CB 1.781 39.796 38.000 0.024 0.000 1.289 112 I HN 0.705 nan 8.210 nan 0.000 0.453 113 T N 2.135 116.742 114.554 0.088 0.000 2.786 113 T HA 0.164 4.514 4.350 -0.001 0.000 0.316 113 T C -0.461 174.287 174.700 0.081 0.000 1.503 113 T CA -0.544 61.610 62.100 0.089 0.000 1.019 113 T CB 1.503 70.506 68.868 0.224 0.000 1.415 113 T HN 0.709 nan 8.240 nan 0.000 0.496 114 D N 0.222 120.659 120.400 0.063 0.000 2.340 114 D HA 0.257 4.896 4.640 -0.001 0.000 0.220 114 D C 1.510 177.857 176.300 0.078 0.000 1.039 114 D CA 0.804 54.844 54.000 0.067 0.000 0.866 114 D CB -0.467 40.360 40.800 0.045 0.000 0.913 114 D HN 1.156 nan 8.370 nan 0.000 0.523 115 G N 0.489 109.347 108.800 0.097 0.000 2.233 115 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.270 115 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.270 115 G C -0.055 174.898 174.900 0.089 0.000 1.011 115 G CA 0.473 45.623 45.100 0.084 0.000 0.762 115 G HN 0.615 nan 8.290 nan 0.000 0.511 116 E N 0.311 120.568 120.200 0.094 0.000 2.259 116 E HA 0.407 4.756 4.350 -0.001 0.000 0.281 116 E C 0.801 177.462 176.600 0.102 0.000 1.027 116 E CA -0.517 55.932 56.400 0.082 0.000 0.838 116 E CB 0.142 29.878 29.700 0.061 0.000 1.066 116 E HN 0.195 nan 8.360 nan 0.000 0.401 117 N N 2.798 121.549 118.700 0.086 0.000 2.721 117 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 117 N C -1.023 174.552 175.510 0.109 0.000 1.072 117 N CA 0.801 53.897 53.050 0.076 0.000 0.710 117 N CB -1.726 36.796 38.487 0.057 0.000 0.993 117 N HN 0.616 nan 8.380 nan 0.000 0.547 118 H N 1.225 120.317 119.070 0.037 0.000 2.803 118 H HA 0.040 4.595 4.556 -0.000 0.000 0.330 118 H C 0.782 176.120 175.328 0.017 0.000 1.057 118 H CA 0.290 56.357 56.048 0.032 0.000 1.458 118 H CB 0.896 30.672 29.762 0.024 0.000 1.470 118 H HN 0.076 nan 8.280 nan 0.000 0.560 119 E N 3.511 123.419 120.200 -0.486 0.000 2.481 119 E HA 0.142 4.491 4.350 -0.001 0.000 0.195 119 E C 0.961 177.287 176.600 -0.458 0.000 1.047 119 E CA 0.610 56.791 56.400 -0.364 0.000 0.867 119 E CB 0.320 29.903 29.700 -0.194 0.000 0.858 119 E HN 0.886 nan 8.360 nan 0.000 0.513 120 G N -1.176 107.065 108.800 -0.932 0.000 2.592 120 G HA2 0.221 4.180 3.960 -0.001 0.000 0.685 120 G HA3 0.221 4.180 3.960 -0.001 0.000 0.685 120 G C 0.429 175.245 174.900 -0.140 0.000 1.278 120 G CA -0.296 44.585 45.100 -0.364 0.000 0.822 120 G HN 0.383 nan 8.290 nan 0.000 0.652 121 G N -0.820 108.050 108.800 0.117 0.000 2.391 121 G HA2 0.189 4.149 3.960 -0.001 0.000 0.204 121 G HA3 0.189 4.149 3.960 -0.001 0.000 0.204 121 G C 1.799 176.793 174.900 0.157 0.000 1.012 121 G CA 1.447 46.623 45.100 0.127 0.000 0.651 121 G HN 2.401 nan 8.290 nan 0.000 0.494 122 A N 0.486 123.473 122.820 0.279 0.000 1.902 122 A HA 0.264 4.583 4.320 -0.001 0.000 0.217 122 A C 2.580 180.147 177.584 -0.028 0.000 1.181 122 A CA 2.910 54.912 52.037 -0.058 0.000 0.623 122 A CB -0.618 18.085 19.000 -0.494 0.000 0.818 122 A HN 1.098 nan 8.150 nan 0.000 0.443 123 V N -0.051 119.876 119.914 0.023 0.000 2.358 123 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 123 V C 2.450 178.549 176.094 0.008 0.000 1.047 123 V CA 2.347 64.651 62.300 0.007 0.000 1.035 123 V CB -0.870 30.965 31.823 0.019 0.000 0.658 123 V HN 0.628 nan 8.190 nan 0.000 0.452 124 E N 0.885 121.097 120.200 0.020 0.000 2.051 124 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 124 E C 2.284 178.889 176.600 0.007 0.000 0.991 124 E CA 1.498 57.907 56.400 0.014 0.000 0.799 124 E CB -0.615 29.096 29.700 0.018 0.000 0.748 124 E HN 0.565 nan 8.360 nan 0.000 0.449 125 A N 1.156 123.980 122.820 0.006 0.000 1.908 125 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 125 A C 2.381 179.961 177.584 -0.006 0.000 1.181 125 A CA 1.973 54.008 52.037 -0.003 0.000 0.627 125 A CB -0.897 18.092 19.000 -0.017 0.000 0.818 125 A HN 0.298 nan 8.150 nan 0.000 0.445 126 A N -0.347 122.465 122.820 -0.014 0.000 1.930 126 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 126 A C 2.113 179.694 177.584 -0.005 0.000 1.175 126 A CA 1.947 53.977 52.037 -0.011 0.000 0.627 126 A CB -0.422 18.568 19.000 -0.017 0.000 0.815 126 A HN 0.582 nan 8.150 nan 0.000 0.443 127 K N -0.129 120.269 120.400 -0.004 0.000 2.026 127 K HA -0.081 4.238 4.320 -0.001 0.000 0.208 127 K C 2.114 178.712 176.600 -0.003 0.000 1.048 127 K CA 1.338 57.623 56.287 -0.003 0.000 0.929 127 K CB -0.372 32.127 32.500 -0.001 0.000 0.713 127 K HN 0.322 nan 8.250 nan 0.000 0.439 128 A N 0.942 123.762 122.820 0.000 0.000 1.933 128 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 128 A C 2.314 179.899 177.584 0.001 0.000 1.175 128 A CA 1.883 53.920 52.037 0.002 0.000 0.628 128 A CB -0.820 18.184 19.000 0.006 0.000 0.814 128 A HN 0.518 nan 8.150 nan 0.000 0.444 129 A N -0.083 122.739 122.820 0.003 0.000 1.877 129 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 129 A C 2.518 180.088 177.584 -0.023 0.000 1.186 129 A CA 2.044 54.082 52.037 0.001 0.000 0.620 129 A CB -1.066 17.945 19.000 0.020 0.000 0.822 129 A HN 1.093 nan 8.150 nan 0.000 0.443 130 A N -0.155 122.654 122.820 -0.018 0.000 1.940 130 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 130 A C 1.864 179.432 177.584 -0.028 0.000 1.176 130 A CA 1.762 53.784 52.037 -0.025 0.000 0.631 130 A CB -0.578 18.413 19.000 -0.016 0.000 0.814 130 A HN 0.652 nan 8.150 nan 0.000 0.446 131 E N -0.457 119.731 120.200 -0.020 0.000 2.204 131 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 131 E C 1.371 177.956 176.600 -0.026 0.000 0.990 131 E CA 1.222 57.610 56.400 -0.019 0.000 0.821 131 E CB -0.082 29.611 29.700 -0.011 0.000 0.750 131 E HN 0.559 nan 8.360 nan 0.000 0.477 132 K N -0.725 119.655 120.400 -0.033 0.000 2.437 132 K HA 0.104 4.423 4.320 -0.001 0.000 0.198 132 K C 0.697 177.252 176.600 -0.075 0.000 1.024 132 K CA 0.403 56.663 56.287 -0.045 0.000 1.148 132 K CB 0.833 33.309 32.500 -0.039 0.000 0.860 132 K HN 0.206 nan 8.250 nan 0.000 0.515 133 G N 1.462 110.220 108.800 -0.071 0.000 2.148 133 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 133 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 133 G C 0.010 174.833 174.900 -0.128 0.000 0.981 133 G CA -0.161 44.887 45.100 -0.086 0.000 0.670 133 G HN 0.259 nan 8.290 nan 0.000 0.528 134 I N 0.818 121.303 120.570 -0.141 0.000 2.331 134 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 134 I C 0.590 176.653 176.117 -0.090 0.000 0.998 134 I CA -0.457 60.731 61.300 -0.187 0.000 1.267 134 I CB 1.402 39.261 38.000 -0.234 0.000 1.386 134 I HN 0.088 nan 8.210 nan 0.000 0.476 135 Q N 5.288 125.045 119.800 -0.071 0.000 2.303 135 Q HA 0.419 4.758 4.340 -0.001 0.000 0.257 135 Q C -1.021 174.981 176.000 0.003 0.000 0.941 135 Q CA -0.631 55.156 55.803 -0.027 0.000 0.931 135 Q CB 2.216 30.941 28.738 -0.022 0.000 1.215 135 Q HN 0.430 nan 8.270 nan 0.000 0.437 136 V N 2.614 122.535 119.914 0.012 0.000 2.364 136 V HA 0.273 4.392 4.120 -0.001 0.000 0.272 136 V C -0.085 176.028 176.094 0.032 0.000 1.036 136 V CA -0.331 61.986 62.300 0.028 0.000 0.880 136 V CB 1.275 33.110 31.823 0.020 0.000 0.991 136 V HN 0.701 nan 8.190 nan 0.000 0.460 137 S N 3.518 119.242 115.700 0.040 0.000 2.638 137 S HA 0.803 5.273 4.470 -0.001 0.000 0.298 137 S C -0.468 174.169 174.600 0.061 0.000 1.111 137 S CA -0.604 57.624 58.200 0.047 0.000 1.027 137 S CB 2.104 65.321 63.200 0.028 0.000 1.064 137 S HN 0.466 nan 8.310 nan 0.000 0.525 138 V N 2.760 122.730 119.914 0.094 0.000 2.577 138 V HA 0.436 4.555 4.120 -0.001 0.000 0.303 138 V C -1.447 174.701 176.094 0.089 0.000 1.042 138 V CA -0.721 61.658 62.300 0.132 0.000 0.872 138 V CB 1.526 33.474 31.823 0.208 0.000 0.998 138 V HN 0.573 nan 8.190 nan 0.000 0.423 139 L N 4.332 125.579 121.223 0.039 0.000 2.276 139 L HA 0.709 5.049 4.340 -0.001 0.000 0.286 139 L C 0.792 177.682 176.870 0.034 0.000 1.024 139 L CA 0.049 54.859 54.840 -0.050 0.000 0.826 139 L CB 1.299 43.332 42.059 -0.044 0.000 1.211 139 L HN 0.770 nan 8.230 nan 0.000 0.422 140 G N 3.064 111.890 108.800 0.042 0.000 2.320 140 G HA2 0.541 4.501 3.960 -0.001 0.000 0.300 140 G HA3 0.541 4.501 3.960 -0.001 0.000 0.300 140 G C -0.565 174.385 174.900 0.083 0.000 1.126 140 G CA -0.374 44.846 45.100 0.199 0.000 0.896 140 G HN 0.498 nan 8.290 nan 0.000 0.436 141 V N 1.502 121.456 119.914 0.066 0.000 2.448 141 V HA 1.015 5.134 4.120 -0.001 0.000 0.295 141 V C 0.426 176.542 176.094 0.037 0.000 1.025 141 V CA 0.171 62.491 62.300 0.033 0.000 0.859 141 V CB 0.807 32.636 31.823 0.010 0.000 0.988 141 V HN 2.032 nan 8.190 nan 0.000 0.431 145 E N 1.106 121.314 120.200 0.013 0.000 2.427 145 E HA 0.438 4.787 4.350 -0.001 0.000 0.196 145 E C 0.918 177.520 176.600 0.003 0.000 1.028 145 E CA 1.151 57.555 56.400 0.007 0.000 0.864 145 E CB -0.232 29.471 29.700 0.005 0.000 0.813 145 E HN 0.520 nan 8.360 nan 0.000 0.514 146 G N -0.450 108.354 108.800 0.006 0.000 2.697 146 G HA2 0.272 4.232 3.960 -0.001 0.000 0.686 146 G HA3 0.272 4.232 3.960 -0.001 0.000 0.686 146 G C -0.779 174.120 174.900 -0.002 0.000 1.179 146 G CA -0.701 44.401 45.100 0.003 0.000 0.765 146 G HN 0.514 nan 8.290 nan 0.000 0.649 147 A N 3.159 125.980 122.820 0.001 0.000 2.539 147 A HA 1.010 5.329 4.320 -0.001 0.000 0.296 147 A C -2.638 174.945 177.584 -0.002 0.000 1.073 147 A CA -0.885 51.151 52.037 -0.002 0.000 0.700 147 A CB 2.490 21.500 19.000 0.016 0.000 1.296 147 A HN 0.907 nan 8.150 nan 0.000 0.405 148 P HA 0.564 nan 4.420 nan 0.000 0.279 148 P C -0.846 176.537 177.300 0.139 0.000 1.276 148 P CA -0.313 62.784 63.100 -0.004 0.000 0.801 148 P CB 0.710 32.266 31.700 -0.240 0.000 1.127 149 I N 1.183 121.888 120.570 0.226 0.000 2.390 149 I HA 0.283 4.452 4.170 -0.001 0.000 0.283 149 I C -2.160 174.085 176.117 0.214 0.000 1.016 149 I CA -2.756 58.656 61.300 0.187 0.000 1.151 149 I CB 1.581 39.638 38.000 0.096 0.000 1.293 149 I HN 0.121 nan 8.210 nan 0.000 0.458 150 P HA 0.092 nan 4.420 nan 0.000 0.272 150 P C -0.456 176.743 177.300 -0.169 0.000 1.223 150 P CA -0.143 62.811 63.100 -0.243 0.000 0.784 150 P CB 1.371 32.946 31.700 -0.208 0.000 0.923 151 V N 2.225 121.993 119.914 -0.243 0.000 2.370 151 V HA 0.130 4.249 4.120 -0.001 0.000 0.279 151 V C 0.751 176.770 176.094 -0.125 0.000 1.029 151 V CA -0.612 61.608 62.300 -0.133 0.000 0.870 151 V CB 0.517 32.277 31.823 -0.105 0.000 0.984 151 V HN 0.574 nan 8.190 nan 0.000 0.451 152 E N 4.015 124.166 120.200 -0.081 0.000 2.708 152 E HA 0.217 4.566 4.350 -0.001 0.000 0.260 152 E C 1.328 177.890 176.600 -0.063 0.000 0.937 152 E CA 1.558 57.920 56.400 -0.065 0.000 0.953 152 E CB 0.175 29.849 29.700 -0.043 0.000 0.915 152 E HN 1.005 nan 8.360 nan 0.000 0.487 153 G N 2.872 111.636 108.800 -0.059 0.000 2.304 153 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.252 153 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.252 153 G C 0.520 175.386 174.900 -0.057 0.000 1.014 153 G CA 0.903 45.973 45.100 -0.049 0.000 0.619 153 G HN 1.090 nan 8.290 nan 0.000 0.525 154 T N -2.773 111.733 114.554 -0.081 0.000 2.919 154 T HA 0.626 4.976 4.350 -0.001 0.000 0.282 154 T C 0.627 175.252 174.700 -0.125 0.000 1.020 154 T CA 0.042 62.090 62.100 -0.088 0.000 0.994 154 T CB 1.600 70.416 68.868 -0.086 0.000 1.180 154 T HN 0.015 nan 8.240 nan 0.000 0.566 155 N N 0.531 119.164 118.700 -0.111 0.000 2.238 155 N HA 0.129 4.868 4.740 -0.001 0.000 0.222 155 N C -0.704 174.699 175.510 -0.179 0.000 1.133 155 N CA -0.121 52.851 53.050 -0.130 0.000 0.854 155 N CB 0.393 38.858 38.487 -0.036 0.000 1.041 155 N HN 0.589 nan 8.380 nan 0.000 0.510 156 D N -0.402 119.870 120.400 -0.213 0.000 2.478 156 D HA 0.301 4.940 4.640 -0.001 0.000 0.263 156 D C -0.868 175.167 176.300 -0.443 0.000 1.153 156 D CA -0.040 53.865 54.000 -0.159 0.000 1.038 156 D CB 0.957 41.734 40.800 -0.040 0.000 1.120 156 D HN -0.095 nan 8.370 nan 0.000 0.564 157 Y N -0.466 119.834 120.300 0.000 0.000 2.545 157 Y HA 0.396 4.946 4.550 -0.001 0.000 0.348 157 Y C 0.487 176.388 175.900 0.001 0.000 1.002 157 Y CA -1.026 57.074 58.100 0.001 0.000 1.039 157 Y CB 1.397 39.858 38.460 0.001 0.000 1.271 157 Y HN 0.022 nan 8.280 nan 0.000 0.467 158 R N 2.136 122.721 120.500 0.142 0.000 2.570 158 R HA 0.284 4.623 4.340 -0.001 0.000 0.277 158 R C -0.584 175.766 176.300 0.083 0.000 1.039 158 R CA 0.093 56.242 56.100 0.081 0.000 1.065 158 R CB 0.409 30.745 30.300 0.060 0.000 0.964 158 R HN 0.620 nan 8.270 nan 0.000 0.428 159 R N 1.093 121.627 120.500 0.056 0.000 2.750 159 R HA 0.124 4.463 4.340 -0.001 0.000 0.281 159 R C -0.543 175.776 176.300 0.032 0.000 0.972 159 R CA -0.906 55.221 56.100 0.045 0.000 0.912 159 R CB 1.438 31.763 30.300 0.042 0.000 1.187 159 R HN 0.678 nan 8.270 nan 0.000 0.464 160 D N 0.871 121.286 120.400 0.026 0.000 2.414 160 D HA 0.026 4.665 4.640 -0.001 0.000 0.259 160 D C 0.633 176.944 176.300 0.018 0.000 1.269 160 D CA -0.401 53.611 54.000 0.021 0.000 1.028 160 D CB 0.634 41.445 40.800 0.017 0.000 1.093 160 D HN 0.274 nan 8.370 nan 0.000 0.545 161 R N -0.363 120.146 120.500 0.015 0.000 2.103 161 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 161 R C 1.892 178.199 176.300 0.012 0.000 1.142 161 R CA 1.845 57.953 56.100 0.013 0.000 0.960 161 R CB -0.562 29.745 30.300 0.011 0.000 0.858 161 R HN 0.620 nan 8.270 nan 0.000 0.439 162 E N -1.036 119.171 120.200 0.011 0.000 2.502 162 E HA 0.147 4.496 4.350 -0.001 0.000 0.194 162 E C 0.824 177.430 176.600 0.011 0.000 1.062 162 E CA 0.544 56.950 56.400 0.010 0.000 0.867 162 E CB 0.419 30.124 29.700 0.008 0.000 0.888 162 E HN 0.499 nan 8.360 nan 0.000 0.510 163 G N 0.980 109.788 108.800 0.014 0.000 2.159 163 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.227 163 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.227 163 G C -0.241 174.670 174.900 0.019 0.000 0.986 163 G CA -0.418 44.693 45.100 0.017 0.000 0.651 163 G HN 0.147 nan 8.290 nan 0.000 0.523 164 N N 0.524 119.234 118.700 0.016 0.000 2.499 164 N HA 0.411 5.151 4.740 -0.001 0.000 0.281 164 N C 0.685 176.206 175.510 0.019 0.000 1.098 164 N CA -0.254 52.804 53.050 0.013 0.000 0.979 164 N CB 1.828 40.319 38.487 0.007 0.000 1.121 164 N HN 0.097 nan 8.380 nan 0.000 0.466 165 V N 3.117 123.039 119.914 0.014 0.000 2.584 165 V HA -0.055 4.064 4.120 -0.001 0.000 0.303 165 V C 1.044 177.144 176.094 0.009 0.000 1.035 165 V CA 0.180 62.490 62.300 0.016 0.000 1.172 165 V CB -0.433 31.373 31.823 -0.027 0.000 0.896 165 V HN 0.449 nan 8.190 nan 0.000 0.486 166 I N 5.620 126.206 120.570 0.027 0.000 2.496 166 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 166 I C -0.041 176.083 176.117 0.013 0.000 1.080 166 I CA 0.098 61.412 61.300 0.023 0.000 1.404 166 I CB 1.070 39.091 38.000 0.036 0.000 1.403 166 I HN 0.289 nan 8.210 nan 0.000 0.539 167 V N 5.244 125.160 119.914 0.003 0.000 2.448 167 V HA 0.320 4.439 4.120 -0.001 0.000 0.295 167 V C 0.121 176.221 176.094 0.009 0.000 1.025 167 V CA -0.472 61.827 62.300 -0.003 0.000 0.859 167 V CB 1.800 33.613 31.823 -0.016 0.000 0.988 167 V HN 0.776 nan 8.190 nan 0.000 0.431 168 T N 6.236 120.799 114.554 0.015 0.000 2.823 168 T HA 0.635 4.984 4.350 -0.001 0.000 0.279 168 T C -0.379 174.333 174.700 0.020 0.000 0.998 168 T CA -0.601 61.512 62.100 0.021 0.000 0.994 168 T CB 0.637 69.521 68.868 0.026 0.000 0.960 168 T HN 0.694 nan 8.240 nan 0.000 0.448 169 R N 2.828 123.342 120.500 0.022 0.000 2.711 169 R HA 0.546 4.885 4.340 -0.001 0.000 0.284 169 R C -0.807 175.512 176.300 0.031 0.000 0.968 169 R CA -1.091 55.022 56.100 0.023 0.000 0.924 169 R CB 1.657 31.968 30.300 0.018 0.000 1.162 169 R HN 0.536 nan 8.270 nan 0.000 0.465 170 L N 2.285 123.530 121.223 0.036 0.000 2.455 170 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 170 L C -0.264 176.628 176.870 0.036 0.000 1.174 170 L CA 0.327 55.196 54.840 0.048 0.000 0.869 170 L CB 0.296 42.394 42.059 0.065 0.000 1.130 170 L HN 0.506 nan 8.230 nan 0.000 0.474 171 N N 3.595 122.315 118.700 0.032 0.000 2.678 171 N HA 0.069 4.808 4.740 -0.001 0.000 0.231 171 N C 0.570 176.061 175.510 -0.032 0.000 1.038 171 N CA -0.039 53.015 53.050 0.006 0.000 0.932 171 N CB 0.731 39.227 38.487 0.016 0.000 1.176 171 N HN 0.876 nan 8.380 nan 0.000 0.511 172 E N 2.086 122.252 120.200 -0.056 0.000 2.077 172 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 172 E C 1.033 177.459 176.600 -0.290 0.000 0.989 172 E CA 0.804 57.097 56.400 -0.179 0.000 0.800 172 E CB -0.184 29.458 29.700 -0.096 0.000 0.746 172 E HN 0.692 nan 8.360 nan 0.000 0.452 176 Q N 1.585 121.148 119.800 -0.395 0.000 2.119 176 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 176 Q C 1.712 177.647 176.000 -0.108 0.000 0.972 176 Q CA 1.699 57.327 55.803 -0.291 0.000 0.847 176 Q CB -0.010 28.525 28.738 -0.338 0.000 0.903 176 Q HN 0.687 nan 8.270 nan 0.000 0.433 177 E N 0.510 120.654 120.200 -0.093 0.000 2.077 177 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 177 E C 1.973 178.555 176.600 -0.030 0.000 0.989 177 E CA 0.987 57.359 56.400 -0.047 0.000 0.800 177 E CB -0.109 29.570 29.700 -0.035 0.000 0.746 177 E HN 0.363 nan 8.360 nan 0.000 0.452 178 I N 1.171 121.720 120.570 -0.036 0.000 2.179 178 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 178 I C 2.575 178.691 176.117 -0.002 0.000 1.088 178 I CA 1.131 62.414 61.300 -0.028 0.000 1.357 178 I CB -0.326 37.644 38.000 -0.050 0.000 1.051 178 I HN 0.075 nan 8.210 nan 0.000 0.409 179 A N 0.512 123.345 122.820 0.021 0.000 1.898 179 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 179 A C 2.376 179.980 177.584 0.032 0.000 1.181 179 A CA 1.784 53.851 52.037 0.050 0.000 0.620 179 A CB -0.501 18.570 19.000 0.118 0.000 0.819 179 A HN 0.342 nan 8.150 nan 0.000 0.442 180 K N -0.357 120.054 120.400 0.020 0.000 1.991 180 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 180 K C 1.294 177.897 176.600 0.006 0.000 1.049 180 K CA 1.926 58.221 56.287 0.012 0.000 0.932 180 K CB -0.240 32.261 32.500 0.002 0.000 0.717 180 K HN 0.331 nan 8.250 nan 0.000 0.441 181 D N -0.671 119.729 120.400 0.000 0.000 2.219 181 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 181 D C 1.570 177.869 176.300 -0.002 0.000 0.970 181 D CA 1.128 55.127 54.000 -0.002 0.000 0.851 181 D CB -0.176 40.622 40.800 -0.004 0.000 0.943 181 D HN 0.486 nan 8.370 nan 0.000 0.488 182 G N -0.060 108.741 108.800 0.001 0.000 2.920 182 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.208 182 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.208 182 G C 0.517 175.418 174.900 0.001 0.000 1.159 182 G CA -0.142 44.958 45.100 0.001 0.000 0.784 182 G HN -0.014 nan 8.290 nan 0.000 0.535 183 K N -0.796 119.606 120.400 0.004 0.000 3.160 183 K HA -0.141 4.178 4.320 -0.001 0.000 0.280 183 K C 0.947 177.551 176.600 0.006 0.000 1.154 183 K CA 0.786 57.074 56.287 0.002 0.000 0.822 183 K CB -1.885 30.611 32.500 -0.007 0.000 1.239 183 K HN 0.575 nan 8.250 nan 0.000 0.489 184 G N 0.433 109.242 108.800 0.016 0.000 3.008 184 G HA2 0.801 4.760 3.960 -0.001 0.000 0.181 184 G HA3 0.801 4.760 3.960 -0.001 0.000 0.181 184 G C 0.126 175.046 174.900 0.034 0.000 1.309 184 G CA -0.463 44.649 45.100 0.021 0.000 1.009 184 G HN 0.237 nan 8.290 nan 0.000 0.584 185 I N -2.789 117.804 120.570 0.037 0.000 2.797 185 I HA 0.738 4.907 4.170 -0.001 0.000 0.307 185 I C -1.398 174.772 176.117 0.089 0.000 1.033 185 I CA -1.279 60.051 61.300 0.049 0.000 1.071 185 I CB 2.426 40.434 38.000 0.012 0.000 1.255 185 I HN 0.425 nan 8.210 nan 0.000 0.445 186 Y N 4.725 125.025 120.300 -0.000 0.000 2.341 186 Y HA 0.757 5.307 4.550 0.000 0.000 0.337 186 Y C -1.311 174.590 175.900 0.002 0.000 1.014 186 Y CA -0.878 57.222 58.100 0.001 0.000 1.111 186 Y CB 1.640 40.101 38.460 0.001 0.000 1.194 186 Y HN 0.595 nan 8.280 nan 0.000 0.462 187 V N 7.548 126.867 119.914 -0.992 0.000 2.888 187 V HA 0.531 4.650 4.120 -0.001 0.000 0.309 187 V C -1.264 174.262 176.094 -0.947 0.000 1.114 187 V CA -0.971 60.843 62.300 -0.810 0.000 0.940 187 V CB 1.867 33.494 31.823 -0.326 0.000 1.021 187 V HN 0.917 nan 8.190 nan 0.000 0.426 188 R N 4.151 124.291 120.500 -0.600 0.000 2.340 188 R HA 0.610 4.949 4.340 -0.001 0.000 0.300 188 R C -1.150 175.063 176.300 -0.145 0.000 1.069 188 R CA -0.358 55.591 56.100 -0.251 0.000 0.984 188 R CB 1.460 31.744 30.300 -0.027 0.000 1.003 188 R HN 0.637 nan 8.270 nan 0.000 0.459 189 V N 5.606 125.469 119.914 -0.086 0.000 2.461 189 V HA 0.100 4.219 4.120 -0.001 0.000 0.275 189 V C 0.083 176.160 176.094 -0.027 0.000 1.047 189 V CA -0.164 62.103 62.300 -0.056 0.000 0.955 189 V CB 1.099 32.898 31.823 -0.040 0.000 0.988 189 V HN 0.933 nan 8.190 nan 0.000 0.471 190 D N 3.304 123.688 120.400 -0.026 0.000 2.726 190 D HA 0.248 4.888 4.640 -0.001 0.000 0.241 190 D C 0.608 176.900 176.300 -0.013 0.000 1.150 190 D CA -0.716 53.276 54.000 -0.013 0.000 1.089 190 D CB 0.356 41.150 40.800 -0.009 0.000 1.260 190 D HN 0.112 nan 8.370 nan 0.000 0.637 191 N N -0.783 117.912 118.700 -0.009 0.000 2.457 191 N HA -0.002 4.737 4.740 -0.001 0.000 0.180 191 N C 0.568 176.071 175.510 -0.011 0.000 1.050 191 N CA 0.428 53.473 53.050 -0.008 0.000 0.906 191 N CB -0.172 38.313 38.487 -0.004 0.000 0.968 191 N HN 0.551 nan 8.380 nan 0.000 0.445 192 S N 1.473 117.165 115.700 -0.013 0.000 2.652 192 S HA 0.116 4.585 4.470 -0.001 0.000 0.267 192 S C 0.968 175.556 174.600 -0.019 0.000 1.201 192 S CA -0.569 57.622 58.200 -0.015 0.000 0.996 192 S CB 0.550 63.741 63.200 -0.015 0.000 1.054 192 S HN 0.265 nan 8.310 nan 0.000 0.561 193 N N 0.070 118.758 118.700 -0.020 0.000 2.322 193 N HA -0.008 4.731 4.740 -0.001 0.000 0.194 193 N C 1.352 176.845 175.510 -0.028 0.000 1.126 193 N CA 0.586 53.622 53.050 -0.023 0.000 0.845 193 N CB -0.636 37.840 38.487 -0.020 0.000 0.976 193 N HN 0.641 nan 8.380 nan 0.000 0.475 194 S N 0.101 115.783 115.700 -0.030 0.000 2.359 194 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 194 S C 2.054 176.626 174.600 -0.048 0.000 1.035 194 S CA 0.919 59.098 58.200 -0.035 0.000 1.018 194 S CB -0.761 62.419 63.200 -0.034 0.000 0.876 194 S HN 0.403 nan 8.310 nan 0.000 0.448 195 A N 1.743 124.529 122.820 -0.057 0.000 1.902 195 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 195 A C 2.389 179.937 177.584 -0.060 0.000 1.181 195 A CA 1.618 53.611 52.037 -0.074 0.000 0.623 195 A CB -0.954 17.996 19.000 -0.084 0.000 0.818 195 A HN 0.608 nan 8.150 nan 0.000 0.443 196 Q N 0.197 119.969 119.800 -0.047 0.000 2.084 196 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 196 Q C 1.880 177.857 176.000 -0.038 0.000 0.978 196 Q CA 2.054 57.832 55.803 -0.041 0.000 0.844 196 Q CB -0.196 28.520 28.738 -0.035 0.000 0.898 196 Q HN 0.714 nan 8.270 nan 0.000 0.426 197 K N -0.249 120.130 120.400 -0.036 0.000 2.103 197 K HA -0.024 4.295 4.320 -0.001 0.000 0.204 197 K C 2.147 178.727 176.600 -0.032 0.000 1.052 197 K CA 0.856 57.124 56.287 -0.031 0.000 0.945 197 K CB -0.103 32.381 32.500 -0.027 0.000 0.722 197 K HN 0.217 nan 8.250 nan 0.000 0.443 198 A N 1.483 124.279 122.820 -0.039 0.000 1.883 198 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 198 A C 2.109 179.671 177.584 -0.038 0.000 1.186 198 A CA 1.389 53.402 52.037 -0.040 0.000 0.624 198 A CB -0.450 18.517 19.000 -0.055 0.000 0.822 198 A HN 0.230 nan 8.150 nan 0.000 0.444 199 I N -0.316 120.229 120.570 -0.042 0.000 2.286 199 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 199 I C 2.452 178.553 176.117 -0.027 0.000 1.104 199 I CA 1.757 63.036 61.300 -0.034 0.000 1.397 199 I CB -0.300 37.678 38.000 -0.036 0.000 1.072 199 I HN 0.209 nan 8.210 nan 0.000 0.417 200 S N -0.008 115.674 115.700 -0.031 0.000 2.399 200 S HA -0.243 4.226 4.470 -0.001 0.000 0.231 200 S C 1.839 176.425 174.600 -0.023 0.000 1.022 200 S CA 1.387 59.569 58.200 -0.030 0.000 0.983 200 S CB -0.329 62.850 63.200 -0.035 0.000 0.803 200 S HN 0.554 nan 8.310 nan 0.000 0.480 201 Q N 1.928 121.715 119.800 -0.022 0.000 2.079 201 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 201 Q C 1.895 177.886 176.000 -0.015 0.000 0.974 201 Q CA 1.960 57.752 55.803 -0.017 0.000 0.840 201 Q CB -0.516 28.211 28.738 -0.018 0.000 0.898 201 Q HN 0.461 nan 8.270 nan 0.000 0.430 202 E N 0.009 120.200 120.200 -0.015 0.000 2.077 202 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 202 E C 1.821 178.415 176.600 -0.009 0.000 0.989 202 E CA 1.669 58.062 56.400 -0.011 0.000 0.800 202 E CB -0.450 29.244 29.700 -0.011 0.000 0.746 202 E HN 0.555 nan 8.360 nan 0.000 0.452 203 I N 0.145 120.709 120.570 -0.010 0.000 2.163 203 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 203 I C 2.376 178.489 176.117 -0.006 0.000 1.085 203 I CA 1.353 62.650 61.300 -0.006 0.000 1.347 203 I CB -0.342 37.653 38.000 -0.009 0.000 1.044 203 I HN 0.067 nan 8.210 nan 0.000 0.408 204 S N 0.194 115.888 115.700 -0.009 0.000 2.370 204 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 204 S C 1.230 175.827 174.600 -0.006 0.000 1.033 204 S CA 0.948 59.144 58.200 -0.007 0.000 1.011 204 S CB -0.271 62.923 63.200 -0.009 0.000 0.852 204 S HN 0.326 nan 8.310 nan 0.000 0.457 208 K N 1.219 121.618 120.400 -0.002 0.000 2.361 208 K HA 0.149 4.468 4.320 -0.001 0.000 0.196 208 K C 0.994 177.591 176.600 -0.004 0.000 1.039 208 K CA 0.904 57.190 56.287 -0.002 0.000 1.001 208 K CB 0.309 32.808 32.500 -0.002 0.000 0.795 208 K HN 0.628 nan 8.250 nan 0.000 0.495 209 S N 0.000 115.696 115.700 -0.006 0.000 2.498 209 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 209 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 209 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517