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 3bm3_1_B DATA FIRST_RESID 3 DATA SEQUENCE RNLVIDITKK PTQNIPPTNE IIEEAITELN VDELLDRLFE KDESGEVITP DATA SEQUENCE SRIAKXLEEK AFEIYKEYEK QVREAYLSAG YSREKLEQSF QQARFSRGGK DATA SEQUENCE AFEIIFTKLL NKFGIRYEHD RVIKIYDYIT EGEKPAFIIP SVRTFLNDPS DATA SEQUENCE SAILITVKRK VRERWREAVG EAQILRNKFG DEINFWFVGF DEEFTIYSAI DATA SEQUENCE AXLDNGIDRV YVIDGRYDSL IEEIKRISDP NFNEDKYIQK IRRFSDIFDD DATA SEQUENCE IIQFLNKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.395 176.300 0.158 0.000 0.893 3 R CA 0.000 56.145 56.100 0.075 0.000 0.921 3 R CB 0.000 30.313 30.300 0.022 0.000 0.687 4 N N 2.444 121.198 118.700 0.090 0.000 2.405 4 N HA 0.249 4.989 4.740 0.001 0.000 0.260 4 N C -0.693 174.855 175.510 0.064 0.000 1.152 4 N CA -0.079 53.015 53.050 0.072 0.000 0.948 4 N CB 0.568 39.077 38.487 0.037 0.000 1.111 4 N HN 0.138 nan 8.380 nan 0.000 0.485 5 L N 2.382 123.645 121.223 0.067 0.000 2.380 5 L HA 0.221 4.561 4.340 0.001 0.000 0.273 5 L C 0.134 177.009 176.870 0.008 0.000 1.138 5 L CA -0.887 53.959 54.840 0.009 0.000 0.832 5 L CB 0.774 42.823 42.059 -0.018 0.000 1.124 5 L HN 0.233 nan 8.230 nan 0.000 0.454 6 V N 4.548 124.458 119.914 -0.007 0.000 2.479 6 V HA 0.111 4.231 4.120 0.001 0.000 0.281 6 V C 0.505 176.600 176.094 0.002 0.000 1.031 6 V CA -0.085 62.213 62.300 -0.003 0.000 1.038 6 V CB 0.519 32.338 31.823 -0.007 0.000 0.981 6 V HN 0.367 nan 8.190 nan 0.000 0.478 7 I N 4.256 124.829 120.570 0.006 0.000 2.392 7 I HA 0.400 4.570 4.170 0.001 0.000 0.295 7 I C -0.118 175.995 176.117 -0.006 0.000 0.985 7 I CA -0.190 61.121 61.300 0.019 0.000 1.221 7 I CB 1.619 39.622 38.000 0.005 0.000 1.366 7 I HN 0.609 nan 8.210 nan 0.000 0.467 8 D N 6.003 126.414 120.400 0.019 0.000 2.462 8 D HA 0.261 4.902 4.640 0.001 0.000 0.245 8 D C 0.791 177.093 176.300 0.005 0.000 1.122 8 D CA -0.534 53.468 54.000 0.002 0.000 0.864 8 D CB 1.002 41.816 40.800 0.024 0.000 1.098 8 D HN 0.448 nan 8.370 nan 0.000 0.541 9 I N 1.422 121.920 120.570 -0.121 0.000 3.176 9 I HA 0.008 4.179 4.170 0.001 0.000 0.275 9 I C 1.659 177.786 176.117 0.017 0.000 1.298 9 I CA 0.928 62.088 61.300 -0.233 0.000 1.445 9 I CB -0.608 37.133 38.000 -0.430 0.000 1.075 9 I HN 0.296 nan 8.210 nan 0.000 0.482 10 T N -2.116 112.462 114.554 0.040 0.000 3.055 10 T HA 0.098 4.448 4.350 0.001 0.000 0.265 10 T C 0.887 175.651 174.700 0.106 0.000 1.111 10 T CA 0.271 62.414 62.100 0.071 0.000 1.118 10 T CB -0.372 68.521 68.868 0.042 0.000 0.909 10 T HN 0.410 nan 8.240 nan 0.000 0.501 11 K N 1.348 121.826 120.400 0.129 0.000 2.098 11 K HA 0.360 4.681 4.320 0.001 0.000 0.257 11 K C 0.023 176.709 176.600 0.144 0.000 0.999 11 K CA -0.728 55.631 56.287 0.121 0.000 0.924 11 K CB 0.793 33.354 32.500 0.102 0.000 1.028 11 K HN 0.147 nan 8.250 nan 0.000 0.466 12 K N 2.444 122.881 120.400 0.062 0.000 2.436 12 K HA -0.016 4.304 4.320 0.001 0.000 0.275 12 K C -1.653 174.840 176.600 -0.179 0.000 0.999 12 K CA -1.151 55.120 56.287 -0.028 0.000 0.980 12 K CB 0.332 32.825 32.500 -0.012 0.000 0.919 12 K HN 0.366 nan 8.250 nan 0.000 0.484 13 P HA -0.239 nan 4.420 nan 0.000 0.215 13 P C 1.227 178.351 177.300 -0.293 0.000 1.157 13 P CA 1.790 64.298 63.100 -0.986 0.000 0.874 13 P CB -0.172 30.628 31.700 -1.501 0.000 0.790 14 T N -3.048 111.425 114.554 -0.135 0.000 3.007 14 T HA -0.111 4.239 4.350 0.001 0.000 0.270 14 T C 1.885 176.621 174.700 0.059 0.000 1.107 14 T CA 0.766 62.912 62.100 0.077 0.000 1.118 14 T CB -0.987 67.966 68.868 0.141 0.000 0.889 14 T HN 0.220 nan 8.240 nan 0.000 0.506 15 Q N 0.871 120.682 119.800 0.018 0.000 2.437 15 Q HA 0.028 4.368 4.340 0.001 0.000 0.210 15 Q C 1.809 177.826 176.000 0.028 0.000 0.972 15 Q CA 0.715 56.536 55.803 0.030 0.000 0.903 15 Q CB -0.190 28.566 28.738 0.029 0.000 0.967 15 Q HN 0.617 nan 8.270 nan 0.000 0.486 16 N N 0.342 119.063 118.700 0.036 0.000 2.463 16 N HA 0.040 4.781 4.740 0.001 0.000 0.181 16 N C 0.192 175.680 175.510 -0.037 0.000 1.078 16 N CA 0.472 53.538 53.050 0.027 0.000 0.902 16 N CB 0.452 38.998 38.487 0.098 0.000 0.970 16 N HN 0.247 nan 8.380 nan 0.000 0.451 17 I N 2.810 123.370 120.570 -0.017 0.000 2.371 17 I HA 0.177 4.348 4.170 0.001 0.000 0.290 17 I C -2.084 173.982 176.117 -0.084 0.000 1.028 17 I CA -1.818 59.441 61.300 -0.068 0.000 1.345 17 I CB 0.827 38.870 38.000 0.071 0.000 1.407 17 I HN -0.301 nan 8.210 nan 0.000 0.501 18 P HA 0.020 nan 4.420 nan 0.000 0.267 18 P C -2.377 174.925 177.300 0.003 0.000 1.201 18 P CA -0.623 62.388 63.100 -0.148 0.000 0.775 18 P CB -0.340 31.201 31.700 -0.264 0.000 0.854 19 P HA -0.003 nan 4.420 nan 0.000 0.269 19 P C 0.700 178.052 177.300 0.086 0.000 1.215 19 P CA 0.223 63.357 63.100 0.058 0.000 0.780 19 P CB 0.189 31.914 31.700 0.042 0.000 0.898 20 T N 0.651 115.261 114.554 0.093 0.000 2.720 20 T HA -0.201 4.149 4.350 0.001 0.000 0.268 20 T C 1.668 176.419 174.700 0.085 0.000 1.037 20 T CA 2.122 64.282 62.100 0.100 0.000 1.144 20 T CB -0.793 68.121 68.868 0.077 0.000 0.864 20 T HN 0.544 nan 8.240 nan 0.000 0.444 21 N N 0.992 119.732 118.700 0.065 0.000 2.104 21 N HA -0.140 4.600 4.740 0.001 0.000 0.190 21 N C 1.796 177.340 175.510 0.057 0.000 1.024 21 N CA 1.570 54.651 53.050 0.053 0.000 0.853 21 N CB -0.136 38.377 38.487 0.044 0.000 1.008 21 N HN 0.505 nan 8.380 nan 0.000 0.424 22 E N -0.369 119.868 120.200 0.062 0.000 2.110 22 E HA -0.134 4.216 4.350 0.001 0.000 0.193 22 E C 1.993 178.651 176.600 0.097 0.000 0.988 22 E CA 1.035 57.474 56.400 0.065 0.000 0.804 22 E CB -0.089 29.641 29.700 0.050 0.000 0.745 22 E HN 0.505 nan 8.360 nan 0.000 0.458 23 I N 0.951 121.600 120.570 0.131 0.000 2.315 23 I HA -0.233 3.937 4.170 0.001 0.000 0.248 23 I C 2.215 178.403 176.117 0.119 0.000 1.117 23 I CA 0.508 61.911 61.300 0.172 0.000 1.404 23 I CB -0.154 37.987 38.000 0.235 0.000 1.071 23 I HN 0.138 nan 8.210 nan 0.000 0.419 24 I N 0.988 121.614 120.570 0.094 0.000 2.226 24 I HA -0.263 3.907 4.170 0.001 0.000 0.245 24 I C 2.404 178.550 176.117 0.048 0.000 1.100 24 I CA 1.774 63.114 61.300 0.066 0.000 1.374 24 I CB -1.136 36.894 38.000 0.050 0.000 1.057 24 I HN 0.328 nan 8.210 nan 0.000 0.413 25 E N 0.227 120.455 120.200 0.046 0.000 2.150 25 E HA -0.259 4.091 4.350 0.001 0.000 0.193 25 E C 2.015 178.636 176.600 0.035 0.000 0.985 25 E CA 1.057 57.477 56.400 0.032 0.000 0.814 25 E CB 0.002 29.720 29.700 0.031 0.000 0.752 25 E HN 0.351 nan 8.360 nan 0.000 0.466 26 E N 0.943 121.175 120.200 0.053 0.000 2.072 26 E HA -0.107 4.243 4.350 0.001 0.000 0.190 26 E C 1.827 178.449 176.600 0.036 0.000 0.982 26 E CA 1.281 57.711 56.400 0.051 0.000 0.803 26 E CB -0.185 29.564 29.700 0.081 0.000 0.755 26 E HN 0.211 nan 8.360 nan 0.000 0.453 27 A N 0.568 123.414 122.820 0.043 0.000 1.902 27 A HA -0.125 4.195 4.320 0.001 0.000 0.217 27 A C 2.360 179.955 177.584 0.020 0.000 1.181 27 A CA 1.465 53.522 52.037 0.034 0.000 0.623 27 A CB -0.706 18.324 19.000 0.049 0.000 0.818 27 A HN 0.357 nan 8.150 nan 0.000 0.443 28 I N -0.555 120.024 120.570 0.016 0.000 2.179 28 I HA -0.234 3.936 4.170 0.001 0.000 0.242 28 I C 2.635 178.751 176.117 -0.002 0.000 1.088 28 I CA 1.786 63.087 61.300 0.001 0.000 1.357 28 I CB -0.547 37.450 38.000 -0.005 0.000 1.051 28 I HN 0.268 nan 8.210 nan 0.000 0.409 29 T N 0.001 114.557 114.554 0.003 0.000 2.674 29 T HA -0.201 4.149 4.350 0.001 0.000 0.265 29 T C 1.768 176.468 174.700 -0.001 0.000 1.039 29 T CA 1.450 63.551 62.100 0.001 0.000 1.150 29 T CB -0.273 68.599 68.868 0.006 0.000 0.864 29 T HN 0.381 nan 8.240 nan 0.000 0.427 30 E N 0.553 120.755 120.200 0.002 0.000 2.110 30 E HA -0.027 4.323 4.350 0.001 0.000 0.193 30 E C 1.788 178.386 176.600 -0.004 0.000 0.988 30 E CA 0.788 57.187 56.400 -0.002 0.000 0.804 30 E CB -0.161 29.538 29.700 -0.003 0.000 0.745 30 E HN 0.422 nan 8.360 nan 0.000 0.458 31 L N 0.505 121.727 121.223 -0.002 0.000 2.592 31 L HA 0.086 4.427 4.340 0.001 0.000 0.227 31 L C 0.451 177.315 176.870 -0.010 0.000 1.127 31 L CA -0.288 54.550 54.840 -0.004 0.000 0.884 31 L CB -0.176 41.884 42.059 0.002 0.000 1.065 31 L HN 0.137 nan 8.230 nan 0.000 0.457 32 N N -0.263 118.430 118.700 -0.012 0.000 2.727 32 N HA -0.180 4.561 4.740 0.001 0.000 0.249 32 N C 0.724 176.218 175.510 -0.027 0.000 1.048 32 N CA 0.558 53.597 53.050 -0.018 0.000 0.714 32 N CB -1.150 37.326 38.487 -0.017 0.000 0.959 32 N HN 0.047 nan 8.380 nan 0.000 0.544 33 V N -0.405 119.492 119.914 -0.028 0.000 2.515 33 V HA -0.187 3.933 4.120 0.001 0.000 0.250 33 V C 1.812 177.872 176.094 -0.057 0.000 1.058 33 V CA 1.990 64.266 62.300 -0.040 0.000 1.064 33 V CB -0.259 31.543 31.823 -0.036 0.000 0.675 33 V HN 0.399 nan 8.190 nan 0.000 0.461 34 D N -0.219 120.149 120.400 -0.052 0.000 2.117 34 D HA -0.185 4.455 4.640 0.001 0.000 0.197 34 D C 2.171 178.430 176.300 -0.068 0.000 0.987 34 D CA 1.416 55.378 54.000 -0.064 0.000 0.829 34 D CB -0.075 40.694 40.800 -0.051 0.000 0.961 34 D HN 0.563 nan 8.370 nan 0.000 0.460 35 E N -0.231 119.937 120.200 -0.054 0.000 2.106 35 E HA -0.139 4.211 4.350 0.001 0.000 0.192 35 E C 2.037 178.602 176.600 -0.059 0.000 0.984 35 E CA 0.258 56.627 56.400 -0.051 0.000 0.806 35 E CB 0.017 29.695 29.700 -0.037 0.000 0.750 35 E HN 0.016 nan 8.360 nan 0.000 0.458 36 L N 0.788 121.975 121.223 -0.060 0.000 2.017 36 L HA -0.178 4.162 4.340 0.001 0.000 0.208 36 L C 2.213 179.023 176.870 -0.101 0.000 1.073 36 L CA 1.517 56.317 54.840 -0.067 0.000 0.745 36 L CB -0.471 41.554 42.059 -0.057 0.000 0.894 36 L HN 0.252 nan 8.230 nan 0.000 0.432 37 L N -0.899 120.252 121.223 -0.119 0.000 2.131 37 L HA -0.227 4.113 4.340 0.001 0.000 0.210 37 L C 1.881 178.643 176.870 -0.181 0.000 1.092 37 L CA 0.907 55.644 54.840 -0.172 0.000 0.759 37 L CB -0.705 41.246 42.059 -0.180 0.000 0.903 37 L HN 0.280 nan 8.230 nan 0.000 0.435 38 D N 0.225 120.546 120.400 -0.132 0.000 2.309 38 D HA -0.109 4.531 4.640 0.001 0.000 0.212 38 D C 1.447 177.688 176.300 -0.098 0.000 0.968 38 D CA 1.021 54.952 54.000 -0.115 0.000 0.882 38 D CB 0.009 40.760 40.800 -0.081 0.000 0.918 38 D HN 0.306 nan 8.370 nan 0.000 0.503 39 R N -0.006 120.437 120.500 -0.095 0.000 2.700 39 R HA 0.265 4.605 4.340 0.001 0.000 0.377 39 R C 0.024 176.271 176.300 -0.089 0.000 1.130 39 R CA -0.380 55.679 56.100 -0.068 0.000 1.055 39 R CB 0.494 30.766 30.300 -0.046 0.000 1.387 39 R HN 0.066 nan 8.270 nan 0.000 0.580 40 L N 1.476 122.604 121.223 -0.158 0.000 2.578 40 L HA -0.109 4.231 4.340 0.001 0.000 0.279 40 L C 0.262 177.060 176.870 -0.119 0.000 1.227 40 L CA 0.907 55.573 54.840 -0.290 0.000 0.900 40 L CB -0.024 41.782 42.059 -0.421 0.000 1.144 40 L HN 0.385 nan 8.230 nan 0.000 0.496 41 F N -0.008 119.960 119.950 0.030 0.000 2.794 41 F HA -0.267 4.261 4.527 0.001 0.000 0.335 41 F C 0.845 176.659 175.800 0.024 0.000 0.653 41 F CA 0.535 58.559 58.000 0.041 0.000 1.266 41 F CB -1.744 37.287 39.000 0.053 0.000 1.666 41 F HN 0.532 nan 8.300 nan 0.000 0.314 42 E N 0.370 120.637 120.200 0.112 0.000 2.254 42 E HA 0.446 4.797 4.350 0.001 0.000 0.261 42 E C 0.139 176.768 176.600 0.048 0.000 1.051 42 E CA -1.137 55.306 56.400 0.073 0.000 0.902 42 E CB 1.128 30.851 29.700 0.038 0.000 1.168 42 E HN 0.046 nan 8.360 nan 0.000 0.423 43 K N 2.008 122.432 120.400 0.040 0.000 2.249 43 K HA 0.063 4.383 4.320 0.001 0.000 0.280 43 K C -0.407 176.203 176.600 0.016 0.000 1.033 43 K CA -0.356 55.949 56.287 0.031 0.000 0.946 43 K CB 0.544 33.062 32.500 0.031 0.000 1.005 43 K HN 0.490 nan 8.250 nan 0.000 0.469 44 D N 0.560 120.967 120.400 0.012 0.000 2.433 44 D HA -0.070 4.571 4.640 0.001 0.000 0.255 44 D C 0.924 177.228 176.300 0.007 0.000 1.226 44 D CA -0.360 53.642 54.000 0.004 0.000 1.015 44 D CB 0.423 41.224 40.800 0.001 0.000 1.091 44 D HN 0.615 nan 8.370 nan 0.000 0.527 45 E N -0.831 119.372 120.200 0.003 0.000 2.333 45 E HA -0.191 4.159 4.350 0.001 0.000 0.198 45 E C 1.142 177.746 176.600 0.007 0.000 1.007 45 E CA 1.140 57.542 56.400 0.004 0.000 0.845 45 E CB -0.309 29.392 29.700 0.001 0.000 0.766 45 E HN 0.380 nan 8.360 nan 0.000 0.507 46 S N -0.379 115.326 115.700 0.009 0.000 2.558 46 S HA 0.265 4.736 4.470 0.001 0.000 0.217 46 S C 1.593 176.202 174.600 0.015 0.000 0.975 46 S CA 0.173 58.380 58.200 0.011 0.000 0.912 46 S CB 0.269 63.476 63.200 0.012 0.000 0.776 46 S HN 0.593 nan 8.310 nan 0.000 0.526 47 G N 0.631 109.440 108.800 0.016 0.000 2.132 47 G HA2 -0.203 3.757 3.960 0.001 0.000 0.234 47 G HA3 -0.203 3.757 3.960 0.001 0.000 0.234 47 G C -0.366 174.550 174.900 0.027 0.000 0.989 47 G CA 0.010 45.122 45.100 0.020 0.000 0.676 47 G HN 0.606 nan 8.290 nan 0.000 0.522 48 E N -0.151 120.065 120.200 0.027 0.000 2.204 48 E HA 0.507 4.857 4.350 0.001 0.000 0.276 48 E C 0.406 177.029 176.600 0.039 0.000 0.974 48 E CA -0.968 55.453 56.400 0.035 0.000 0.815 48 E CB 2.387 32.107 29.700 0.033 0.000 1.119 48 E HN 0.080 nan 8.360 nan 0.000 0.393 49 V N 3.722 123.670 119.914 0.057 0.000 2.585 49 V HA -0.026 4.095 4.120 0.001 0.000 0.296 49 V C 0.496 176.617 176.094 0.044 0.000 1.035 49 V CA 0.249 62.591 62.300 0.070 0.000 1.084 49 V CB 0.109 32.003 31.823 0.119 0.000 0.953 49 V HN 0.573 nan 8.190 nan 0.000 0.483 50 I N 5.714 126.286 120.570 0.005 0.000 2.389 50 I HA 0.165 4.335 4.170 0.001 0.000 0.295 50 I C 0.781 176.802 176.117 -0.159 0.000 1.117 50 I CA 0.332 61.596 61.300 -0.060 0.000 1.317 50 I CB 0.228 38.178 38.000 -0.083 0.000 1.431 50 I HN 0.811 nan 8.210 nan 0.000 0.521 51 T N 2.965 117.464 114.554 -0.092 0.000 2.918 51 T HA 0.415 4.766 4.350 0.001 0.000 0.286 51 T C -2.048 172.625 174.700 -0.045 0.000 1.026 51 T CA -2.191 59.833 62.100 -0.126 0.000 1.031 51 T CB 2.108 71.046 68.868 0.117 0.000 1.046 51 T HN 0.121 nan 8.240 nan 0.000 0.479 52 P HA -0.136 nan 4.420 nan 0.000 0.216 52 P C 1.819 179.386 177.300 0.444 0.000 1.150 52 P CA 1.080 64.286 63.100 0.176 0.000 0.843 52 P CB 0.016 31.860 31.700 0.239 0.000 0.787 53 S N -1.003 115.037 115.700 0.567 0.000 2.368 53 S HA -0.149 4.322 4.470 0.001 0.000 0.224 53 S C 1.951 176.741 174.600 0.316 0.000 1.029 53 S CA 1.170 59.688 58.200 0.529 0.000 0.988 53 S CB -0.465 63.040 63.200 0.509 0.000 0.838 53 S HN -0.005 nan 8.310 nan 0.000 0.462 54 R N 0.283 120.906 120.500 0.206 0.000 2.092 54 R HA 0.154 4.494 4.340 0.001 0.000 0.231 54 R C 2.266 178.630 176.300 0.107 0.000 1.119 54 R CA 1.461 57.639 56.100 0.130 0.000 0.970 54 R CB -0.340 30.010 30.300 0.083 0.000 0.864 54 R HN 0.449 nan 8.270 nan 0.000 0.440 55 I N 0.419 121.042 120.570 0.088 0.000 2.252 55 I HA -0.251 3.919 4.170 0.001 0.000 0.245 55 I C 2.523 178.683 176.117 0.072 0.000 1.102 55 I CA 1.200 62.529 61.300 0.047 0.000 1.385 55 I CB -0.413 37.584 38.000 -0.005 0.000 1.064 55 I HN 0.212 nan 8.210 nan 0.000 0.414 56 A N 0.622 123.509 122.820 0.111 0.000 1.877 56 A HA -0.200 4.120 4.320 0.001 0.000 0.216 56 A C 1.709 179.372 177.584 0.131 0.000 1.186 56 A CA 1.103 53.179 52.037 0.064 0.000 0.620 56 A CB -0.414 18.519 19.000 -0.112 0.000 0.822 56 A HN 0.301 nan 8.150 nan 0.000 0.443 60 E N 1.156 121.418 120.200 0.103 0.000 2.049 60 E HA -0.282 4.068 4.350 0.001 0.000 0.198 60 E C 1.471 178.155 176.600 0.139 0.000 1.007 60 E CA 2.233 58.700 56.400 0.112 0.000 0.809 60 E CB 0.064 29.834 29.700 0.117 0.000 0.749 60 E HN 0.444 nan 8.360 nan 0.000 0.450 61 E N 0.354 120.637 120.200 0.139 0.000 2.051 61 E HA -0.221 4.130 4.350 0.001 0.000 0.192 61 E C 2.050 178.746 176.600 0.160 0.000 0.991 61 E CA 1.114 57.616 56.400 0.170 0.000 0.799 61 E CB -0.009 29.763 29.700 0.120 0.000 0.748 61 E HN -0.061 nan 8.360 nan 0.000 0.449 62 K N 1.202 121.666 120.400 0.106 0.000 2.025 62 K HA -0.078 4.242 4.320 0.001 0.000 0.207 62 K C 1.900 178.556 176.600 0.094 0.000 1.049 62 K CA 1.450 57.781 56.287 0.073 0.000 0.933 62 K CB -0.484 32.044 32.500 0.047 0.000 0.714 62 K HN 0.099 nan 8.250 nan 0.000 0.438 63 A N 0.026 122.921 122.820 0.125 0.000 1.940 63 A HA -0.160 4.160 4.320 0.001 0.000 0.219 63 A C 2.164 179.901 177.584 0.255 0.000 1.176 63 A CA 1.633 53.764 52.037 0.158 0.000 0.631 63 A CB -0.886 18.200 19.000 0.143 0.000 0.814 63 A HN 0.465 nan 8.150 nan 0.000 0.446 64 F N 0.997 120.990 119.950 0.073 0.000 2.146 64 F HA -0.062 4.465 4.527 0.001 0.000 0.298 64 F C 2.104 177.964 175.800 0.101 0.000 1.096 64 F CA 1.647 59.705 58.000 0.096 0.000 1.275 64 F CB -0.666 38.363 39.000 0.049 0.000 1.008 64 F HN 0.408 nan 8.300 nan 0.000 0.480 65 E N 0.314 120.518 120.200 0.007 0.000 2.085 65 E HA -0.233 4.117 4.350 0.001 0.000 0.194 65 E C 2.369 178.870 176.600 -0.164 0.000 0.994 65 E CA 1.884 58.192 56.400 -0.154 0.000 0.801 65 E CB -0.315 29.331 29.700 -0.090 0.000 0.743 65 E HN 0.437 nan 8.360 nan 0.000 0.453 66 I N 0.302 120.817 120.570 -0.091 0.000 2.179 66 I HA -0.288 3.882 4.170 0.001 0.000 0.242 66 I C 2.463 178.433 176.117 -0.245 0.000 1.088 66 I CA 1.174 62.350 61.300 -0.206 0.000 1.357 66 I CB -0.354 37.587 38.000 -0.097 0.000 1.051 66 I HN 0.134 nan 8.210 nan 0.000 0.409 67 Y N 2.181 122.449 120.300 -0.055 0.000 2.114 67 Y HA -0.328 4.222 4.550 0.001 0.000 0.282 67 Y C 2.476 178.322 175.900 -0.090 0.000 1.165 67 Y CA 1.780 59.912 58.100 0.053 0.000 1.148 67 Y CB -0.273 38.291 38.460 0.173 0.000 0.972 67 Y HN -0.025 nan 8.280 nan 0.000 0.504 68 K N -0.152 120.067 120.400 -0.302 0.000 2.147 68 K HA -0.178 4.142 4.320 0.001 0.000 0.205 68 K C 1.972 178.308 176.600 -0.440 0.000 1.049 68 K CA 1.473 57.488 56.287 -0.453 0.000 0.936 68 K CB -0.109 32.114 32.500 -0.461 0.000 0.722 68 K HN 0.438 nan 8.250 nan 0.000 0.446 69 E N 0.043 120.001 120.200 -0.402 0.000 2.072 69 E HA -0.163 4.188 4.350 0.001 0.000 0.191 69 E C 2.044 178.459 176.600 -0.308 0.000 0.985 69 E CA 1.271 57.457 56.400 -0.357 0.000 0.801 69 E CB -0.204 29.256 29.700 -0.400 0.000 0.750 69 E HN 0.348 nan 8.360 nan 0.000 0.452 70 Y N 1.450 121.577 120.300 -0.289 0.000 2.181 70 Y HA -0.137 4.413 4.550 0.001 0.000 0.288 70 Y C 2.436 178.103 175.900 -0.388 0.000 1.146 70 Y CA 1.006 58.941 58.100 -0.275 0.000 1.164 70 Y CB -0.681 37.638 38.460 -0.235 0.000 0.982 70 Y HN 0.155 nan 8.280 nan 0.000 0.515 71 E N 0.703 120.575 120.200 -0.547 0.000 2.070 71 E HA -0.309 4.041 4.350 0.001 0.000 0.197 71 E C 2.281 178.574 176.600 -0.513 0.000 1.004 71 E CA 1.727 57.644 56.400 -0.804 0.000 0.805 71 E CB -0.115 28.893 29.700 -1.154 0.000 0.744 71 E HN 0.437 nan 8.360 nan 0.000 0.451 72 K N 0.258 120.450 120.400 -0.347 0.000 2.063 72 K HA -0.238 4.083 4.320 0.001 0.000 0.208 72 K C 2.223 178.782 176.600 -0.068 0.000 1.048 72 K CA 1.827 58.007 56.287 -0.177 0.000 0.928 72 K CB -0.020 32.387 32.500 -0.155 0.000 0.713 72 K HN 0.170 nan 8.250 nan 0.000 0.442 73 Q N 0.005 119.775 119.800 -0.050 0.000 2.050 73 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 73 Q C 2.164 178.213 176.000 0.082 0.000 0.980 73 Q CA 1.743 57.561 55.803 0.025 0.000 0.840 73 Q CB 0.016 28.789 28.738 0.059 0.000 0.898 73 Q HN 0.176 nan 8.270 nan 0.000 0.424 74 V N 0.826 120.799 119.914 0.097 0.000 2.358 74 V HA -0.268 3.853 4.120 0.001 0.000 0.246 74 V C 2.334 178.637 176.094 0.348 0.000 1.047 74 V CA 1.923 64.369 62.300 0.243 0.000 1.035 74 V CB -0.614 31.346 31.823 0.228 0.000 0.658 74 V HN 0.325 nan 8.190 nan 0.000 0.452 75 R N 0.232 120.926 120.500 0.323 0.000 2.083 75 R HA -0.228 4.112 4.340 0.001 0.000 0.237 75 R C 2.298 178.734 176.300 0.228 0.000 1.137 75 R CA 2.245 58.561 56.100 0.360 0.000 0.951 75 R CB -0.245 30.225 30.300 0.283 0.000 0.851 75 R HN 0.622 nan 8.270 nan 0.000 0.434 76 E N -0.329 119.958 120.200 0.146 0.000 2.106 76 E HA -0.170 4.180 4.350 0.001 0.000 0.192 76 E C 1.965 178.623 176.600 0.096 0.000 0.984 76 E CA 1.078 57.537 56.400 0.098 0.000 0.806 76 E CB -0.092 29.641 29.700 0.054 0.000 0.750 76 E HN 0.493 nan 8.360 nan 0.000 0.458 77 A N 0.612 123.498 122.820 0.110 0.000 1.873 77 A HA -0.184 4.136 4.320 0.001 0.000 0.215 77 A C 1.858 179.440 177.584 -0.003 0.000 1.186 77 A CA 1.253 53.314 52.037 0.039 0.000 0.616 77 A CB -0.788 18.229 19.000 0.027 0.000 0.823 77 A HN 0.248 nan 8.150 nan 0.000 0.442 78 Y N 0.018 120.322 120.300 0.006 0.000 2.242 78 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 78 Y C 2.188 178.129 175.900 0.068 0.000 1.137 78 Y CA 1.317 59.407 58.100 -0.017 0.000 1.181 78 Y CB -0.298 38.043 38.460 -0.197 0.000 0.989 78 Y HN 0.175 nan 8.280 nan 0.000 0.527 79 L N -1.580 119.766 121.223 0.205 0.000 2.093 79 L HA -0.219 4.121 4.340 0.001 0.000 0.208 79 L C 2.652 179.580 176.870 0.096 0.000 1.085 79 L CA 1.448 56.380 54.840 0.154 0.000 0.755 79 L CB -0.667 41.469 42.059 0.130 0.000 0.904 79 L HN 0.135 nan 8.230 nan 0.000 0.435 80 S N -0.020 115.718 115.700 0.063 0.000 2.382 80 S HA -0.168 4.303 4.470 0.001 0.000 0.228 80 S C 1.974 176.584 174.600 0.016 0.000 1.027 80 S CA 1.247 59.465 58.200 0.029 0.000 0.991 80 S CB -0.081 63.124 63.200 0.009 0.000 0.823 80 S HN 0.445 nan 8.310 nan 0.000 0.469 81 A N -0.320 122.502 122.820 0.002 0.000 2.206 81 A HA 0.435 4.755 4.320 0.001 0.000 0.211 81 A C 1.677 179.292 177.584 0.053 0.000 1.158 81 A CA 1.055 53.087 52.037 -0.008 0.000 0.761 81 A CB -1.066 17.873 19.000 -0.102 0.000 0.801 81 A HN 1.385 nan 8.150 nan 0.000 0.473 82 G N -2.594 106.259 108.800 0.088 0.000 2.141 82 G HA2 -0.311 3.650 3.960 0.001 0.000 0.242 82 G HA3 -0.311 3.650 3.960 0.001 0.000 0.242 82 G C 0.048 175.026 174.900 0.130 0.000 0.982 82 G CA 0.168 45.321 45.100 0.088 0.000 0.662 82 G HN 0.656 nan 8.290 nan 0.000 0.527 83 Y N 1.892 122.234 120.300 0.070 0.000 2.497 83 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 83 Y C 1.222 177.154 175.900 0.052 0.000 1.199 83 Y CA 0.606 58.762 58.100 0.094 0.000 1.425 83 Y CB 0.828 39.418 38.460 0.217 0.000 1.291 83 Y HN 0.371 nan 8.280 nan 0.000 0.562 84 S N 4.822 120.403 115.700 -0.198 0.000 2.673 84 S HA -0.078 4.392 4.470 0.001 0.000 0.308 84 S C 1.295 175.941 174.600 0.076 0.000 1.246 84 S CA -0.331 57.814 58.200 -0.092 0.000 1.077 84 S CB 0.249 63.321 63.200 -0.214 0.000 0.814 84 S HN 0.852 nan 8.310 nan 0.000 0.503 85 R N 4.061 124.606 120.500 0.073 0.000 2.075 85 R HA -0.046 4.294 4.340 0.001 0.000 0.232 85 R C 2.175 178.510 176.300 0.058 0.000 1.126 85 R CA 2.378 58.531 56.100 0.087 0.000 0.963 85 R CB -0.607 29.738 30.300 0.074 0.000 0.858 85 R HN 0.901 nan 8.270 nan 0.000 0.435 86 E N -0.071 120.148 120.200 0.033 0.000 2.077 86 E HA -0.201 4.150 4.350 0.001 0.000 0.193 86 E C 1.232 177.841 176.600 0.016 0.000 0.989 86 E CA 1.093 57.507 56.400 0.024 0.000 0.800 86 E CB 0.105 29.813 29.700 0.013 0.000 0.746 86 E HN 0.094 nan 8.360 nan 0.000 0.452 87 K N 0.625 121.029 120.400 0.007 0.000 2.057 87 K HA -0.132 4.189 4.320 0.001 0.000 0.206 87 K C 2.196 178.805 176.600 0.015 0.000 1.050 87 K CA 0.467 56.763 56.287 0.015 0.000 0.935 87 K CB -0.663 31.828 32.500 -0.016 0.000 0.715 87 K HN 0.187 nan 8.250 nan 0.000 0.439 88 L N 2.128 123.373 121.223 0.036 0.000 2.012 88 L HA -0.162 4.178 4.340 0.001 0.000 0.210 88 L C 1.963 178.564 176.870 -0.447 0.000 1.073 88 L CA 1.904 56.572 54.840 -0.288 0.000 0.748 88 L CB -0.442 41.500 42.059 -0.196 0.000 0.891 88 L HN 0.109 nan 8.230 nan 0.000 0.431 89 E N -0.671 119.467 120.200 -0.103 0.000 2.150 89 E HA -0.260 4.090 4.350 0.001 0.000 0.193 89 E C 2.027 178.662 176.600 0.057 0.000 0.985 89 E CA 1.107 57.547 56.400 0.068 0.000 0.814 89 E CB -0.224 29.545 29.700 0.114 0.000 0.752 89 E HN 0.695 nan 8.360 nan 0.000 0.466 90 Q N 0.682 120.488 119.800 0.010 0.000 2.050 90 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 90 Q C 2.182 178.200 176.000 0.030 0.000 0.980 90 Q CA 1.642 57.465 55.803 0.034 0.000 0.840 90 Q CB 0.062 28.818 28.738 0.030 0.000 0.898 90 Q HN 0.059 nan 8.270 nan 0.000 0.424 91 S N 0.287 115.957 115.700 -0.051 0.000 2.359 91 S HA -0.139 4.331 4.470 0.001 0.000 0.224 91 S C 1.538 176.179 174.600 0.068 0.000 1.035 91 S CA 1.296 59.458 58.200 -0.063 0.000 1.018 91 S CB -0.368 62.696 63.200 -0.226 0.000 0.876 91 S HN 0.364 nan 8.310 nan 0.000 0.448 92 F N 1.707 121.679 119.950 0.036 0.000 2.134 92 F HA -0.061 4.466 4.527 0.000 0.000 0.299 92 F C 2.646 178.466 175.800 0.034 0.000 1.097 92 F CA 0.924 58.969 58.000 0.076 0.000 1.264 92 F CB -1.297 37.751 39.000 0.081 0.000 1.001 92 F HN 0.167 nan 8.300 nan 0.000 0.479 93 Q N 0.396 120.295 119.800 0.166 0.000 2.084 93 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 93 Q C 2.066 177.976 176.000 -0.151 0.000 0.978 93 Q CA 1.686 57.437 55.803 -0.087 0.000 0.844 93 Q CB -0.392 28.286 28.738 -0.100 0.000 0.898 93 Q HN 0.323 nan 8.270 nan 0.000 0.426 94 Q N -0.574 119.271 119.800 0.075 0.000 2.119 94 Q HA -0.051 4.289 4.340 0.001 0.000 0.201 94 Q C 1.996 178.091 176.000 0.158 0.000 0.972 94 Q CA 1.393 57.317 55.803 0.201 0.000 0.847 94 Q CB -0.434 28.409 28.738 0.174 0.000 0.903 94 Q HN 0.503 nan 8.270 nan 0.000 0.433 95 A N 1.420 124.319 122.820 0.132 0.000 1.902 95 A HA -0.186 4.135 4.320 0.001 0.000 0.217 95 A C 2.171 179.743 177.584 -0.019 0.000 1.181 95 A CA 1.232 53.339 52.037 0.116 0.000 0.623 95 A CB -0.422 18.724 19.000 0.244 0.000 0.818 95 A HN 0.236 nan 8.150 nan 0.000 0.443 96 R N -1.710 118.729 120.500 -0.103 0.000 2.096 96 R HA -0.111 4.230 4.340 0.001 0.000 0.235 96 R C 1.842 178.038 176.300 -0.174 0.000 1.127 96 R CA 1.514 57.447 56.100 -0.279 0.000 0.968 96 R CB -0.473 29.663 30.300 -0.274 0.000 0.861 96 R HN 0.529 nan 8.270 nan 0.000 0.440 97 F N 0.452 120.369 119.950 -0.055 0.000 2.051 97 F HA -0.217 4.310 4.527 0.001 0.000 0.296 97 F C 2.874 178.650 175.800 -0.040 0.000 1.122 97 F CA 1.544 59.519 58.000 -0.042 0.000 1.201 97 F CB -1.183 37.814 39.000 -0.005 0.000 0.978 97 F HN -0.031 nan 8.300 nan 0.000 0.472 98 S N -0.120 115.696 115.700 0.194 0.000 2.359 98 S HA -0.207 4.263 4.470 0.001 0.000 0.224 98 S C 2.254 176.886 174.600 0.053 0.000 1.035 98 S CA 1.562 59.825 58.200 0.104 0.000 1.018 98 S CB -0.180 63.075 63.200 0.092 0.000 0.876 98 S HN 0.325 nan 8.310 nan 0.000 0.448 99 R N -0.073 120.425 120.500 -0.004 0.000 2.115 99 R HA 0.078 4.419 4.340 0.001 0.000 0.226 99 R C 2.647 178.916 176.300 -0.053 0.000 1.100 99 R CA 0.901 56.975 56.100 -0.043 0.000 0.980 99 R CB -0.757 29.456 30.300 -0.145 0.000 0.875 99 R HN 0.532 nan 8.270 nan 0.000 0.445 100 G N 0.304 109.052 108.800 -0.086 0.000 2.418 100 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 100 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 100 G C 1.456 176.373 174.900 0.028 0.000 1.158 100 G CA 0.887 45.937 45.100 -0.084 0.000 0.771 100 G HN 0.444 nan 8.290 nan 0.000 0.545 101 G N 0.692 109.532 108.800 0.066 0.000 2.404 101 G HA2 -0.183 3.777 3.960 0.001 0.000 0.215 101 G HA3 -0.183 3.777 3.960 0.001 0.000 0.215 101 G C 1.782 176.756 174.900 0.123 0.000 1.174 101 G CA 1.390 46.558 45.100 0.114 0.000 0.780 101 G HN 0.486 nan 8.290 nan 0.000 0.537 102 K N 1.190 121.638 120.400 0.081 0.000 2.097 102 K HA 0.120 4.441 4.320 0.001 0.000 0.206 102 K C 2.653 179.298 176.600 0.074 0.000 1.049 102 K CA 1.544 57.875 56.287 0.073 0.000 0.933 102 K CB -0.691 31.845 32.500 0.060 0.000 0.717 102 K HN 0.178 nan 8.250 nan 0.000 0.442 103 A N 0.036 122.903 122.820 0.077 0.000 1.883 103 A HA -0.156 4.164 4.320 0.001 0.000 0.217 103 A C 2.182 179.836 177.584 0.117 0.000 1.186 103 A CA 1.681 53.768 52.037 0.082 0.000 0.624 103 A CB -0.951 18.091 19.000 0.070 0.000 0.822 103 A HN 0.465 nan 8.150 nan 0.000 0.444 104 F N 1.040 120.972 119.950 -0.031 0.000 2.134 104 F HA -0.109 4.418 4.527 0.001 0.000 0.299 104 F C 2.105 177.917 175.800 0.020 0.000 1.097 104 F CA 1.979 59.938 58.000 -0.068 0.000 1.264 104 F CB -0.562 38.373 39.000 -0.110 0.000 1.001 104 F HN 0.389 nan 8.300 nan 0.000 0.479 105 E N 0.402 120.565 120.200 -0.063 0.000 2.085 105 E HA -0.219 4.131 4.350 0.001 0.000 0.194 105 E C 2.357 178.960 176.600 0.005 0.000 0.994 105 E CA 1.947 58.318 56.400 -0.048 0.000 0.801 105 E CB -0.314 29.405 29.700 0.033 0.000 0.743 105 E HN 0.462 nan 8.360 nan 0.000 0.453 106 I N 0.691 121.253 120.570 -0.014 0.000 2.252 106 I HA -0.248 3.923 4.170 0.001 0.000 0.245 106 I C 2.275 178.368 176.117 -0.041 0.000 1.102 106 I CA 0.932 62.217 61.300 -0.025 0.000 1.385 106 I CB -0.201 37.799 38.000 0.001 0.000 1.064 106 I HN 0.110 nan 8.210 nan 0.000 0.414 107 I N 0.104 120.647 120.570 -0.044 0.000 2.208 107 I HA -0.336 3.834 4.170 0.001 0.000 0.245 107 I C 2.494 178.541 176.117 -0.117 0.000 1.097 107 I CA 1.581 62.842 61.300 -0.065 0.000 1.363 107 I CB -0.359 37.623 38.000 -0.030 0.000 1.051 107 I HN 0.123 nan 8.210 nan 0.000 0.413 108 F N 1.801 121.562 119.950 -0.314 0.000 2.091 108 F HA -0.337 4.190 4.527 0.000 0.000 0.299 108 F C 2.892 178.448 175.800 -0.406 0.000 1.103 108 F CA 2.319 60.116 58.000 -0.339 0.000 1.228 108 F CB -0.501 38.200 39.000 -0.499 0.000 0.984 108 F HN 0.185 nan 8.300 nan 0.000 0.477 109 T N -2.076 112.352 114.554 -0.210 0.000 2.821 109 T HA -0.159 4.191 4.350 0.001 0.000 0.267 109 T C 1.997 176.545 174.700 -0.253 0.000 1.046 109 T CA 1.026 62.922 62.100 -0.340 0.000 1.139 109 T CB -0.348 68.445 68.868 -0.126 0.000 0.871 109 T HN 0.097 nan 8.240 nan 0.000 0.454 110 K N 1.368 121.657 120.400 -0.185 0.000 2.097 110 K HA 0.120 4.440 4.320 0.001 0.000 0.206 110 K C 2.309 178.763 176.600 -0.244 0.000 1.049 110 K CA 0.889 57.083 56.287 -0.155 0.000 0.933 110 K CB -0.799 31.632 32.500 -0.115 0.000 0.717 110 K HN 0.430 nan 8.250 nan 0.000 0.442 111 L N 0.515 121.491 121.223 -0.411 0.000 2.072 111 L HA -0.112 4.229 4.340 0.001 0.000 0.205 111 L C 2.441 178.967 176.870 -0.573 0.000 1.079 111 L CA 0.718 55.165 54.840 -0.655 0.000 0.752 111 L CB -0.468 40.829 42.059 -1.270 0.000 0.906 111 L HN 0.049 nan 8.230 nan 0.000 0.436 112 L N -0.245 120.646 121.223 -0.553 0.000 2.012 112 L HA -0.256 4.084 4.340 0.001 0.000 0.210 112 L C 2.409 179.252 176.870 -0.046 0.000 1.073 112 L CA 1.184 55.836 54.840 -0.313 0.000 0.748 112 L CB -0.708 41.009 42.059 -0.569 0.000 0.891 112 L HN 0.364 nan 8.230 nan 0.000 0.431 113 N N 0.162 118.842 118.700 -0.034 0.000 2.069 113 N HA -0.213 4.528 4.740 0.001 0.000 0.191 113 N C 1.791 177.292 175.510 -0.015 0.000 1.031 113 N CA 1.198 54.275 53.050 0.045 0.000 0.852 113 N CB -0.275 38.229 38.487 0.029 0.000 1.018 113 N HN 0.153 nan 8.380 nan 0.000 0.423 114 K N 0.542 120.891 120.400 -0.085 0.000 2.063 114 K HA 0.004 4.325 4.320 0.001 0.000 0.208 114 K C 1.400 177.890 176.600 -0.184 0.000 1.048 114 K CA 1.177 57.367 56.287 -0.162 0.000 0.928 114 K CB -0.561 31.785 32.500 -0.257 0.000 0.713 114 K HN 0.139 nan 8.250 nan 0.000 0.442 115 F N -0.005 119.843 119.950 -0.170 0.000 2.802 115 F HA 0.177 4.704 4.527 0.000 0.000 0.300 115 F C 1.340 177.120 175.800 -0.034 0.000 1.168 115 F CA 0.738 58.684 58.000 -0.090 0.000 1.433 115 F CB 0.145 39.097 39.000 -0.079 0.000 1.115 115 F HN 0.316 nan 8.300 nan 0.000 0.582 116 G N 1.457 110.318 108.800 0.102 0.000 2.198 116 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 116 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 116 G C 0.177 175.139 174.900 0.104 0.000 1.025 116 G CA -0.166 44.979 45.100 0.075 0.000 0.769 116 G HN 0.338 nan 8.290 nan 0.000 0.507 117 I N 0.749 121.403 120.570 0.141 0.000 2.371 117 I HA 0.253 4.424 4.170 0.001 0.000 0.290 117 I C 1.266 177.500 176.117 0.196 0.000 1.028 117 I CA -0.593 60.792 61.300 0.142 0.000 1.345 117 I CB 0.685 38.746 38.000 0.101 0.000 1.407 117 I HN 0.040 nan 8.210 nan 0.000 0.501 118 R N 6.372 126.943 120.500 0.119 0.000 2.438 118 R HA 0.375 4.716 4.340 0.001 0.000 0.287 118 R C -1.220 175.161 176.300 0.135 0.000 1.077 118 R CA -0.090 56.041 56.100 0.051 0.000 1.034 118 R CB 0.882 31.188 30.300 0.011 0.000 0.993 118 R HN 0.577 nan 8.270 nan 0.000 0.459 119 Y N -1.615 118.700 120.300 0.025 0.000 2.638 119 Y HA 0.474 5.024 4.550 0.001 0.000 0.335 119 Y C -1.208 174.742 175.900 0.082 0.000 1.155 119 Y CA -1.312 56.820 58.100 0.053 0.000 1.046 119 Y CB 1.407 39.922 38.460 0.092 0.000 1.303 119 Y HN 0.400 nan 8.280 nan 0.000 0.460 120 E N 0.571 120.898 120.200 0.211 0.000 2.238 120 E HA 0.305 4.655 4.350 0.001 0.000 0.267 120 E C -1.902 174.901 176.600 0.337 0.000 0.887 120 E CA -1.128 55.362 56.400 0.151 0.000 0.769 120 E CB 2.273 31.992 29.700 0.032 0.000 1.187 120 E HN 0.713 nan 8.360 nan 0.000 0.416 121 H N 1.761 120.926 119.070 0.159 0.000 2.495 121 H HA 0.156 4.712 4.556 0.001 0.000 0.348 121 H C -0.813 174.447 175.328 -0.113 0.000 1.113 121 H CA -0.487 55.562 56.048 0.000 0.000 1.195 121 H CB 0.810 30.645 29.762 0.122 0.000 1.521 121 H HN 0.420 nan 8.280 nan 0.000 0.509 122 D N 2.661 122.566 120.400 -0.824 0.000 2.702 122 D HA -0.202 4.438 4.640 0.001 0.000 0.233 122 D C -0.432 175.690 176.300 -0.296 0.000 1.164 122 D CA 0.580 54.201 54.000 -0.633 0.000 0.638 122 D CB -0.447 39.900 40.800 -0.755 0.000 1.041 122 D HN 0.439 nan 8.370 nan 0.000 0.422 123 R N -0.201 120.170 120.500 -0.215 0.000 2.404 123 R HA 0.475 4.815 4.340 0.001 0.000 0.291 123 R C 0.146 176.369 176.300 -0.128 0.000 1.025 123 R CA -0.770 55.253 56.100 -0.129 0.000 0.991 123 R CB 1.357 31.605 30.300 -0.087 0.000 1.053 123 R HN -0.101 nan 8.270 nan 0.000 0.479 124 V N 5.086 124.950 119.914 -0.084 0.000 2.461 124 V HA 0.258 4.378 4.120 0.001 0.000 0.275 124 V C 0.810 176.881 176.094 -0.037 0.000 1.047 124 V CA -0.339 61.925 62.300 -0.061 0.000 0.955 124 V CB 1.052 32.855 31.823 -0.034 0.000 0.988 124 V HN 0.524 nan 8.190 nan 0.000 0.471 125 I N 6.148 126.698 120.570 -0.034 0.000 2.297 125 I HA 0.275 4.445 4.170 0.001 0.000 0.291 125 I C 0.542 176.712 176.117 0.087 0.000 1.033 125 I CA -0.477 60.839 61.300 0.026 0.000 1.253 125 I CB 0.615 38.598 38.000 -0.029 0.000 1.396 125 I HN 0.464 nan 8.210 nan 0.000 0.476 126 K N 6.276 126.735 120.400 0.098 0.000 2.350 126 K HA 0.203 4.524 4.320 0.001 0.000 0.279 126 K C 0.624 177.235 176.600 0.018 0.000 1.027 126 K CA -0.232 56.084 56.287 0.047 0.000 0.969 126 K CB 1.825 34.341 32.500 0.026 0.000 0.954 126 K HN 0.522 nan 8.250 nan 0.000 0.474 127 I N 1.722 122.220 120.570 -0.121 0.000 3.172 127 I HA 0.003 4.173 4.170 0.001 0.000 0.278 127 I C 0.308 175.998 176.117 -0.712 0.000 1.174 127 I CA 0.612 61.664 61.300 -0.413 0.000 1.445 127 I CB -0.223 37.481 38.000 -0.494 0.000 1.175 127 I HN 0.416 nan 8.210 nan 0.000 0.447 128 Y N 0.948 121.098 120.300 -0.250 0.000 2.350 128 Y HA 0.325 4.876 4.550 0.000 0.000 0.338 128 Y C 1.043 176.626 175.900 -0.529 0.000 0.961 128 Y CA -0.975 56.800 58.100 -0.543 0.000 1.100 128 Y CB 1.036 39.019 38.460 -0.794 0.000 1.179 128 Y HN -0.107 nan 8.280 nan 0.000 0.454 129 D N 1.334 121.537 120.400 -0.329 0.000 2.264 129 D HA -0.167 4.473 4.640 0.001 0.000 0.208 129 D C 1.186 177.447 176.300 -0.065 0.000 0.966 129 D CA 1.541 55.471 54.000 -0.117 0.000 0.864 129 D CB 0.015 40.817 40.800 0.003 0.000 0.933 129 D HN 0.769 nan 8.370 nan 0.000 0.499 130 Y N -0.916 119.445 120.300 0.103 0.000 2.461 130 Y HA 0.396 4.946 4.550 0.001 0.000 0.277 130 Y C 0.511 176.444 175.900 0.056 0.000 1.182 130 Y CA -0.468 57.670 58.100 0.064 0.000 1.276 130 Y CB -0.203 38.282 38.460 0.041 0.000 1.087 130 Y HN -0.214 nan 8.280 nan 0.000 0.519 131 I N 1.792 122.340 120.570 -0.037 0.000 2.436 131 I HA 0.145 4.315 4.170 0.001 0.000 0.289 131 I C 1.016 177.152 176.117 0.033 0.000 1.010 131 I CA -0.541 60.780 61.300 0.035 0.000 1.098 131 I CB 2.286 40.297 38.000 0.018 0.000 1.266 131 I HN 0.203 nan 8.210 nan 0.000 0.434 132 T N 0.712 115.290 114.554 0.040 0.000 2.821 132 T HA -0.082 4.268 4.350 0.001 0.000 0.267 132 T C 0.752 175.469 174.700 0.028 0.000 1.046 132 T CA 0.651 62.770 62.100 0.030 0.000 1.139 132 T CB 0.012 68.896 68.868 0.028 0.000 0.871 132 T HN 0.599 nan 8.240 nan 0.000 0.454 133 E N 0.900 121.121 120.200 0.035 0.000 2.373 133 E HA 0.471 4.822 4.350 0.001 0.000 0.267 133 E C 0.289 176.921 176.600 0.053 0.000 1.032 133 E CA -0.095 56.326 56.400 0.035 0.000 0.889 133 E CB 0.494 30.215 29.700 0.035 0.000 0.984 133 E HN 0.549 nan 8.360 nan 0.000 0.425 134 G N 2.924 111.746 108.800 0.037 0.000 3.003 134 G HA2 0.203 4.163 3.960 0.001 0.000 0.243 134 G HA3 0.203 4.163 3.960 0.001 0.000 0.243 134 G C -1.083 173.834 174.900 0.028 0.000 1.176 134 G CA -0.525 44.599 45.100 0.041 0.000 0.812 134 G HN 0.468 nan 8.290 nan 0.000 0.584 135 E N 0.498 120.713 120.200 0.026 0.000 2.191 135 E HA 0.404 4.754 4.350 0.001 0.000 0.278 135 E C -0.817 175.765 176.600 -0.031 0.000 0.972 135 E CA -0.433 55.978 56.400 0.018 0.000 0.804 135 E CB 2.274 32.005 29.700 0.052 0.000 1.110 135 E HN 0.453 nan 8.360 nan 0.000 0.394 136 K N 3.758 124.127 120.400 -0.050 0.000 2.753 136 K HA 0.289 4.610 4.320 0.001 0.000 0.185 136 K C -2.546 173.963 176.600 -0.152 0.000 1.071 136 K CA -1.798 54.418 56.287 -0.119 0.000 0.999 136 K CB 0.765 33.190 32.500 -0.125 0.000 1.244 136 K HN 0.142 nan 8.250 nan 0.000 0.594 137 P HA -0.051 nan 4.420 nan 0.000 0.266 137 P C 0.463 177.561 177.300 -0.337 0.000 1.193 137 P CA 0.142 63.107 63.100 -0.225 0.000 0.770 137 P CB 0.926 32.443 31.700 -0.305 0.000 0.836 138 A N 2.060 124.649 122.820 -0.385 0.000 1.883 138 A HA -0.090 4.230 4.320 0.001 0.000 0.217 138 A C 0.462 177.453 177.584 -0.988 0.000 1.186 138 A CA 1.577 53.213 52.037 -0.667 0.000 0.624 138 A CB -0.866 17.796 19.000 -0.563 0.000 0.822 138 A HN 0.525 nan 8.150 nan 0.000 0.444 139 F N -1.880 117.959 119.950 -0.186 0.000 2.578 139 F HA 0.635 5.162 4.527 0.000 0.000 0.311 139 F C -0.484 175.185 175.800 -0.218 0.000 1.094 139 F CA -0.814 57.117 58.000 -0.115 0.000 0.923 139 F CB 1.764 40.690 39.000 -0.123 0.000 1.230 139 F HN -0.115 nan 8.300 nan 0.000 0.450 140 I N 4.380 124.967 120.570 0.029 0.000 2.418 140 I HA 0.483 4.654 4.170 0.001 0.000 0.287 140 I C -0.945 175.168 176.117 -0.007 0.000 1.008 140 I CA -0.450 60.784 61.300 -0.109 0.000 1.104 140 I CB 1.744 39.642 38.000 -0.170 0.000 1.264 140 I HN 0.437 nan 8.210 nan 0.000 0.438 141 I N 8.230 128.743 120.570 -0.096 0.000 2.436 141 I HA 0.326 4.496 4.170 0.001 0.000 0.289 141 I C -1.702 174.388 176.117 -0.045 0.000 1.010 141 I CA -1.544 59.722 61.300 -0.055 0.000 1.098 141 I CB 2.543 40.449 38.000 -0.156 0.000 1.266 141 I HN 0.365 nan 8.210 nan 0.000 0.434 142 P HA 0.028 nan 4.420 nan 0.000 0.230 142 P C -0.109 177.211 177.300 0.033 0.000 1.168 142 P CA 0.582 63.708 63.100 0.044 0.000 0.793 142 P CB 0.441 32.172 31.700 0.051 0.000 0.851 143 S N -2.963 112.755 115.700 0.030 0.000 2.595 143 S HA 0.266 4.736 4.470 0.001 0.000 0.270 143 S C 0.621 175.241 174.600 0.033 0.000 1.145 143 S CA -0.692 57.520 58.200 0.021 0.000 0.825 143 S CB 0.978 64.187 63.200 0.016 0.000 1.107 143 S HN -0.239 nan 8.310 nan 0.000 0.461 144 V N 1.773 121.697 119.914 0.017 0.000 2.392 144 V HA -0.144 3.976 4.120 0.001 0.000 0.249 144 V C 2.896 179.046 176.094 0.093 0.000 1.059 144 V CA 2.337 64.663 62.300 0.043 0.000 1.051 144 V CB -1.004 30.824 31.823 0.009 0.000 0.658 144 V HN 0.948 nan 8.190 nan 0.000 0.455 145 R N -0.031 120.501 120.500 0.054 0.000 2.091 145 R HA -0.182 4.159 4.340 0.001 0.000 0.238 145 R C 2.304 178.630 176.300 0.043 0.000 1.136 145 R CA 2.210 58.336 56.100 0.043 0.000 0.959 145 R CB -0.503 29.814 30.300 0.027 0.000 0.856 145 R HN 0.543 nan 8.270 nan 0.000 0.437 146 T N 0.878 115.464 114.554 0.054 0.000 2.777 146 T HA -0.151 4.199 4.350 0.001 0.000 0.266 146 T C 1.334 176.066 174.700 0.053 0.000 1.040 146 T CA 1.413 63.544 62.100 0.052 0.000 1.141 146 T CB -0.404 68.504 68.868 0.067 0.000 0.868 146 T HN 0.285 nan 8.240 nan 0.000 0.444 147 F N 2.004 121.911 119.950 -0.072 0.000 2.069 147 F HA -0.064 4.463 4.527 0.001 0.000 0.298 147 F C 1.896 177.605 175.800 -0.151 0.000 1.113 147 F CA 1.232 59.153 58.000 -0.131 0.000 1.214 147 F CB -0.595 38.283 39.000 -0.203 0.000 0.978 147 F HN 0.037 nan 8.300 nan 0.000 0.474 148 L N 0.146 121.260 121.223 -0.182 0.000 2.191 148 L HA -0.226 4.114 4.340 0.001 0.000 0.212 148 L C 2.106 178.879 176.870 -0.163 0.000 1.103 148 L CA 1.140 55.844 54.840 -0.228 0.000 0.769 148 L CB -0.733 41.329 42.059 0.006 0.000 0.908 148 L HN 0.262 nan 8.230 nan 0.000 0.438 149 N N -0.943 117.695 118.700 -0.104 0.000 2.395 149 N HA -0.059 4.681 4.740 0.001 0.000 0.175 149 N C 0.023 175.490 175.510 -0.072 0.000 1.029 149 N CA 0.767 53.782 53.050 -0.058 0.000 0.897 149 N CB 0.400 38.875 38.487 -0.020 0.000 0.991 149 N HN 0.174 nan 8.380 nan 0.000 0.441 150 D N -0.951 119.386 120.400 -0.106 0.000 2.351 150 D HA 0.219 4.860 4.640 0.001 0.000 0.235 150 D C -2.300 173.923 176.300 -0.129 0.000 1.331 150 D CA -1.454 52.496 54.000 -0.083 0.000 0.959 150 D CB 1.355 42.148 40.800 -0.012 0.000 1.432 150 D HN -0.173 nan 8.370 nan 0.000 0.544 151 P HA -0.161 nan 4.420 nan 0.000 0.217 151 P C 1.459 178.759 177.300 0.001 0.000 1.148 151 P CA 1.282 64.173 63.100 -0.349 0.000 0.828 151 P CB 0.195 31.596 31.700 -0.497 0.000 0.783 152 S N -2.155 113.572 115.700 0.044 0.000 2.469 152 S HA -0.072 4.398 4.470 0.001 0.000 0.238 152 S C 1.711 176.434 174.600 0.205 0.000 0.998 152 S CA 1.380 59.663 58.200 0.138 0.000 0.957 152 S CB -1.090 62.195 63.200 0.142 0.000 0.764 152 S HN -0.012 nan 8.310 nan 0.000 0.514 153 S N 0.714 116.532 115.700 0.195 0.000 2.568 153 S HA 0.703 5.174 4.470 0.001 0.000 0.232 153 S C 0.289 175.103 174.600 0.356 0.000 0.975 153 S CA 0.012 58.359 58.200 0.245 0.000 0.949 153 S CB 0.441 63.733 63.200 0.152 0.000 0.829 153 S HN 0.793 nan 8.310 nan 0.000 0.479 154 A N 1.140 124.128 122.820 0.279 0.000 2.423 154 A HA 0.848 5.168 4.320 0.001 0.000 0.304 154 A C -0.927 176.523 177.584 -0.223 0.000 1.104 154 A CA -0.668 51.434 52.037 0.107 0.000 0.757 154 A CB 1.005 20.110 19.000 0.175 0.000 1.313 154 A HN 0.338 nan 8.150 nan 0.000 0.423 155 I N 1.285 121.542 120.570 -0.521 0.000 2.433 155 I HA 0.354 4.525 4.170 0.001 0.000 0.292 155 I C -0.860 174.893 176.117 -0.608 0.000 1.001 155 I CA -0.329 60.448 61.300 -0.872 0.000 1.119 155 I CB 1.617 38.758 38.000 -1.432 0.000 1.289 155 I HN 0.428 nan 8.210 nan 0.000 0.438 156 L N 7.030 127.896 121.223 -0.595 0.000 2.282 156 L HA 0.597 4.937 4.340 0.001 0.000 0.288 156 L C -0.511 175.916 176.870 -0.737 0.000 1.033 156 L CA -0.483 53.998 54.840 -0.599 0.000 0.807 156 L CB 1.250 42.974 42.059 -0.558 0.000 1.209 156 L HN 0.471 nan 8.230 nan 0.000 0.423 157 I N 2.046 122.282 120.570 -0.558 0.000 2.466 157 I HA 0.297 4.467 4.170 0.001 0.000 0.289 157 I C -0.081 175.798 176.117 -0.396 0.000 1.026 157 I CA -0.294 60.738 61.300 -0.446 0.000 1.078 157 I CB 2.346 40.169 38.000 -0.295 0.000 1.249 157 I HN 0.473 nan 8.210 nan 0.000 0.429 158 T N 6.119 120.442 114.554 -0.384 0.000 2.824 158 T HA 0.658 5.008 4.350 0.001 0.000 0.280 158 T C -0.818 173.703 174.700 -0.298 0.000 0.995 158 T CA -0.495 61.472 62.100 -0.221 0.000 1.009 158 T CB 1.159 70.060 68.868 0.055 0.000 0.955 158 T HN 0.443 nan 8.240 nan 0.000 0.452 159 V N 2.699 122.458 119.914 -0.259 0.000 2.588 159 V HA 0.833 4.954 4.120 0.001 0.000 0.304 159 V C -1.015 175.049 176.094 -0.050 0.000 1.042 159 V CA -0.870 61.282 62.300 -0.247 0.000 0.877 159 V CB 1.657 33.269 31.823 -0.352 0.000 0.996 159 V HN 0.898 nan 8.190 nan 0.000 0.425 160 K N 3.369 123.768 120.400 -0.001 0.000 2.477 160 K HA 0.578 4.899 4.320 0.001 0.000 0.255 160 K C -0.019 176.621 176.600 0.067 0.000 0.952 160 K CA -0.915 55.431 56.287 0.098 0.000 0.826 160 K CB 3.461 36.041 32.500 0.134 0.000 1.331 160 K HN 0.812 nan 8.250 nan 0.000 0.437 161 R N 1.463 121.964 120.500 0.002 0.000 1.841 161 R HA 0.156 4.497 4.340 0.001 0.000 0.157 161 R C -0.252 176.023 176.300 -0.042 0.000 1.339 161 R CA 0.418 56.398 56.100 -0.199 0.000 1.482 161 R CB 0.082 30.304 30.300 -0.130 0.000 0.808 161 R HN 0.367 nan 8.270 nan 0.000 0.551 162 K N 0.435 120.843 120.400 0.013 0.000 2.326 162 K HA 0.063 4.384 4.320 0.001 0.000 0.275 162 K C 0.668 177.359 176.600 0.152 0.000 1.018 162 K CA -0.392 55.942 56.287 0.078 0.000 0.962 162 K CB 1.598 34.141 32.500 0.072 0.000 0.953 162 K HN 0.187 nan 8.250 nan 0.000 0.475 163 V N 2.608 122.663 119.914 0.236 0.000 2.788 163 V HA -0.040 4.080 4.120 0.001 0.000 0.241 163 V C 1.044 177.321 176.094 0.304 0.000 1.083 163 V CA 0.305 62.820 62.300 0.359 0.000 1.103 163 V CB -0.338 31.834 31.823 0.581 0.000 0.800 163 V HN 0.841 nan 8.190 nan 0.000 0.476 164 R N 1.061 121.709 120.500 0.247 0.000 3.750 164 R HA -0.261 4.079 4.340 0.001 0.000 0.495 164 R C 1.696 178.159 176.300 0.270 0.000 0.241 164 R CA 2.006 58.222 56.100 0.193 0.000 1.551 164 R CB -1.699 28.664 30.300 0.105 0.000 0.956 164 R HN 0.629 nan 8.270 nan 0.000 0.584 165 E N 2.608 122.886 120.200 0.129 0.000 2.489 165 E HA 0.003 4.353 4.350 0.001 0.000 0.193 165 E C 1.432 177.874 176.600 -0.263 0.000 1.057 165 E CA 0.721 57.108 56.400 -0.022 0.000 0.866 165 E CB -0.113 29.540 29.700 -0.078 0.000 0.916 165 E HN 0.460 nan 8.360 nan 0.000 0.500 166 R N 0.894 121.384 120.500 -0.018 0.000 2.328 166 R HA -0.022 4.318 4.340 0.001 0.000 0.207 166 R C 1.952 178.297 176.300 0.074 0.000 1.056 166 R CA 1.241 57.338 56.100 -0.005 0.000 1.016 166 R CB -0.450 29.898 30.300 0.080 0.000 0.872 166 R HN 0.442 nan 8.270 nan 0.000 0.471 167 W N 1.014 122.388 121.300 0.123 0.000 2.350 167 W HA -0.171 4.489 4.660 0.000 0.000 0.289 167 W C 0.844 177.349 176.519 -0.023 0.000 1.215 167 W CA 0.523 57.875 57.345 0.010 0.000 1.236 167 W CB -0.698 28.671 29.460 -0.152 0.000 1.130 167 W HN 0.012 nan 8.180 nan 0.000 0.541 168 R N 1.180 121.214 120.500 -0.777 0.000 2.193 168 R HA -0.126 4.215 4.340 0.001 0.000 0.229 168 R C 2.063 178.235 176.300 -0.213 0.000 1.110 168 R CA 1.780 57.496 56.100 -0.640 0.000 0.988 168 R CB -0.311 29.483 30.300 -0.844 0.000 0.871 168 R HN 0.396 nan 8.270 nan 0.000 0.458 169 E N 0.483 120.623 120.200 -0.100 0.000 2.110 169 E HA -0.179 4.172 4.350 0.001 0.000 0.193 169 E C 1.995 178.641 176.600 0.078 0.000 0.988 169 E CA 1.199 57.601 56.400 0.003 0.000 0.804 169 E CB -0.070 29.660 29.700 0.050 0.000 0.745 169 E HN 0.358 nan 8.360 nan 0.000 0.458 170 A N 0.990 123.920 122.820 0.184 0.000 1.897 170 A HA -0.104 4.217 4.320 0.001 0.000 0.215 170 A C 2.514 180.101 177.584 0.004 0.000 1.181 170 A CA 0.881 53.083 52.037 0.275 0.000 0.620 170 A CB -0.555 18.798 19.000 0.589 0.000 0.821 170 A HN 0.102 nan 8.150 nan 0.000 0.443 171 V N 0.142 120.066 119.914 0.017 0.000 2.287 171 V HA -0.233 3.888 4.120 0.001 0.000 0.248 171 V C 2.808 178.841 176.094 -0.101 0.000 1.053 171 V CA 2.087 64.358 62.300 -0.048 0.000 1.027 171 V CB -1.538 30.297 31.823 0.020 0.000 0.646 171 V HN 0.600 nan 8.190 nan 0.000 0.447 172 G N -0.785 107.970 108.800 -0.074 0.000 2.421 172 G HA2 -0.295 3.665 3.960 0.001 0.000 0.216 172 G HA3 -0.295 3.665 3.960 0.001 0.000 0.216 172 G C 1.541 176.400 174.900 -0.067 0.000 1.171 172 G CA 0.937 46.000 45.100 -0.061 0.000 0.775 172 G HN 0.583 nan 8.290 nan 0.000 0.543 173 E N 0.499 120.659 120.200 -0.066 0.000 2.077 173 E HA -0.069 4.281 4.350 0.001 0.000 0.193 173 E C 2.749 179.236 176.600 -0.188 0.000 0.989 173 E CA 1.088 57.460 56.400 -0.048 0.000 0.800 173 E CB -0.273 29.481 29.700 0.090 0.000 0.746 173 E HN 0.329 nan 8.360 nan 0.000 0.452 174 A N 0.772 123.282 122.820 -0.517 0.000 1.933 174 A HA -0.263 4.057 4.320 0.001 0.000 0.218 174 A C 2.131 179.596 177.584 -0.199 0.000 1.175 174 A CA 1.838 53.497 52.037 -0.630 0.000 0.628 174 A CB -0.671 17.821 19.000 -0.848 0.000 0.814 174 A HN 0.366 nan 8.150 nan 0.000 0.444 175 Q N 0.407 120.126 119.800 -0.134 0.000 2.050 175 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 175 Q C 1.700 177.691 176.000 -0.015 0.000 0.980 175 Q CA 2.103 57.876 55.803 -0.050 0.000 0.840 175 Q CB -0.597 28.118 28.738 -0.038 0.000 0.898 175 Q HN 0.650 nan 8.270 nan 0.000 0.424 176 I N 0.007 120.569 120.570 -0.013 0.000 2.163 176 I HA -0.299 3.871 4.170 0.001 0.000 0.243 176 I C 2.208 178.351 176.117 0.043 0.000 1.085 176 I CA 1.163 62.468 61.300 0.008 0.000 1.347 176 I CB -0.318 37.693 38.000 0.018 0.000 1.044 176 I HN 0.233 nan 8.210 nan 0.000 0.408 177 L N -0.043 121.244 121.223 0.108 0.000 2.056 177 L HA -0.160 4.180 4.340 0.001 0.000 0.207 177 L C 2.761 179.810 176.870 0.299 0.000 1.078 177 L CA 1.315 56.331 54.840 0.294 0.000 0.749 177 L CB -0.505 41.739 42.059 0.309 0.000 0.901 177 L HN 0.135 nan 8.230 nan 0.000 0.433 178 R N -0.278 120.318 120.500 0.161 0.000 2.092 178 R HA -0.159 4.181 4.340 0.001 0.000 0.231 178 R C 2.086 178.432 176.300 0.076 0.000 1.119 178 R CA 1.443 57.625 56.100 0.136 0.000 0.970 178 R CB -0.415 29.933 30.300 0.081 0.000 0.864 178 R HN 0.311 nan 8.270 nan 0.000 0.440 179 N N 1.303 120.022 118.700 0.030 0.000 2.166 179 N HA -0.205 4.535 4.740 0.001 0.000 0.186 179 N C 1.594 177.058 175.510 -0.076 0.000 1.019 179 N CA 1.613 54.653 53.050 -0.016 0.000 0.856 179 N CB 0.065 38.538 38.487 -0.024 0.000 0.993 179 N HN 0.035 nan 8.380 nan 0.000 0.426 180 K N -1.196 119.121 120.400 -0.138 0.000 2.067 180 K HA 0.095 4.415 4.320 0.001 0.000 0.203 180 K C 1.004 177.330 176.600 -0.457 0.000 1.048 180 K CA 1.213 57.260 56.287 -0.400 0.000 0.954 180 K CB -0.230 31.869 32.500 -0.669 0.000 0.737 180 K HN 0.138 nan 8.250 nan 0.000 0.444 181 F N 0.099 120.058 119.950 0.015 0.000 2.721 181 F HA 0.392 4.920 4.527 0.001 0.000 0.301 181 F C 0.836 176.627 175.800 -0.016 0.000 1.096 181 F CA 0.389 58.381 58.000 -0.012 0.000 1.308 181 F CB 0.957 39.962 39.000 0.008 0.000 1.086 181 F HN 0.269 nan 8.300 nan 0.000 0.587 182 G N 0.671 109.558 108.800 0.145 0.000 2.661 182 G HA2 -0.253 3.707 3.960 0.001 0.000 0.685 182 G HA3 -0.253 3.707 3.960 0.001 0.000 0.685 182 G C -0.305 174.668 174.900 0.121 0.000 1.298 182 G CA -0.306 44.853 45.100 0.098 0.000 0.855 182 G HN 0.136 nan 8.290 nan 0.000 0.560 183 D N 0.038 120.493 120.400 0.092 0.000 2.336 183 D HA 0.051 4.691 4.640 0.001 0.000 0.229 183 D C 2.063 178.431 176.300 0.112 0.000 1.061 183 D CA 1.163 55.221 54.000 0.097 0.000 0.875 183 D CB 0.193 41.037 40.800 0.072 0.000 0.904 183 D HN 0.524 nan 8.370 nan 0.000 0.525 184 E N 0.739 121.007 120.200 0.112 0.000 2.479 184 E HA -0.041 4.310 4.350 0.001 0.000 0.193 184 E C 1.117 177.802 176.600 0.142 0.000 1.049 184 E CA -0.215 56.254 56.400 0.115 0.000 0.870 184 E CB -0.705 29.046 29.700 0.086 0.000 0.944 184 E HN 0.546 nan 8.360 nan 0.000 0.492 185 I N -0.226 120.448 120.570 0.174 0.000 3.112 185 I HA 0.154 4.325 4.170 0.001 0.000 0.284 185 I C -0.324 175.932 176.117 0.231 0.000 1.227 185 I CA -0.328 61.114 61.300 0.236 0.000 1.369 185 I CB 0.378 38.592 38.000 0.358 0.000 1.376 185 I HN -0.238 nan 8.210 nan 0.000 0.608 186 N N 4.534 123.349 118.700 0.191 0.000 2.443 186 N HA 0.399 5.140 4.740 0.001 0.000 0.269 186 N C -1.729 173.827 175.510 0.077 0.000 0.985 186 N CA -0.196 52.939 53.050 0.143 0.000 0.921 186 N CB 1.845 40.285 38.487 -0.078 0.000 1.195 186 N HN 0.629 nan 8.380 nan 0.000 0.492 187 F N 2.842 122.886 119.950 0.157 0.000 2.499 187 F HA 0.477 5.005 4.527 0.000 0.000 0.333 187 F C -1.382 174.685 175.800 0.446 0.000 1.138 187 F CA -0.740 57.355 58.000 0.158 0.000 0.945 187 F CB 0.955 40.048 39.000 0.155 0.000 1.181 187 F HN 0.309 nan 8.300 nan 0.000 0.435 188 W N 6.713 127.952 121.300 -0.102 0.000 2.573 188 W HA 0.402 5.063 4.660 0.000 0.000 0.326 188 W C -1.255 175.328 176.519 0.107 0.000 1.049 188 W CA -1.879 55.523 57.345 0.095 0.000 1.220 188 W CB 1.172 30.650 29.460 0.030 0.000 1.373 188 W HN 0.347 nan 8.180 nan 0.000 0.507 189 F N 2.890 123.071 119.950 0.385 0.000 2.436 189 F HA 0.675 5.202 4.527 0.000 0.000 0.340 189 F C -0.797 175.162 175.800 0.266 0.000 1.113 189 F CA -0.913 57.263 58.000 0.292 0.000 1.022 189 F CB 1.020 40.219 39.000 0.332 0.000 1.128 189 F HN -0.052 nan 8.300 nan 0.000 0.466 190 V N 5.679 125.297 119.914 -0.494 0.000 2.409 190 V HA 0.726 4.846 4.120 0.001 0.000 0.291 190 V C 0.208 175.999 176.094 -0.505 0.000 1.020 190 V CA -0.520 61.645 62.300 -0.224 0.000 0.848 190 V CB 1.085 32.849 31.823 -0.099 0.000 0.990 190 V HN 0.990 nan 8.190 nan 0.000 0.430 191 G N 2.276 110.988 108.800 -0.146 0.000 2.473 191 G HA2 0.676 4.636 3.960 0.001 0.000 0.321 191 G HA3 0.676 4.636 3.960 0.001 0.000 0.321 191 G C -1.446 173.518 174.900 0.107 0.000 1.200 191 G CA -0.392 44.693 45.100 -0.024 0.000 0.963 191 G HN 0.462 nan 8.290 nan 0.000 0.483 192 F N 1.488 121.285 119.950 -0.256 0.000 2.564 192 F HA 0.400 4.928 4.527 0.000 0.000 0.329 192 F C -0.789 174.858 175.800 -0.254 0.000 1.458 192 F CA -1.126 56.627 58.000 -0.411 0.000 1.117 192 F CB 1.081 39.425 39.000 -1.092 0.000 1.383 192 F HN 0.318 nan 8.300 nan 0.000 0.571 193 D N 1.442 121.743 120.400 -0.166 0.000 2.736 193 D HA 0.177 4.817 4.640 0.001 0.000 0.243 193 D C 0.661 176.952 176.300 -0.014 0.000 1.304 193 D CA -0.119 53.851 54.000 -0.049 0.000 0.934 193 D CB 1.513 42.385 40.800 0.119 0.000 1.382 193 D HN 0.217 nan 8.370 nan 0.000 0.571 194 E N 1.852 122.018 120.200 -0.056 0.000 2.347 194 E HA -0.079 4.271 4.350 0.001 0.000 0.196 194 E C 0.280 176.906 176.600 0.043 0.000 1.008 194 E CA 0.734 57.119 56.400 -0.025 0.000 0.852 194 E CB 0.479 30.146 29.700 -0.055 0.000 0.783 194 E HN 0.622 nan 8.360 nan 0.000 0.505 195 E N 0.097 120.341 120.200 0.073 0.000 2.451 195 E HA 0.054 4.404 4.350 0.001 0.000 0.194 195 E C -0.225 176.441 176.600 0.110 0.000 1.027 195 E CA -0.534 55.909 56.400 0.073 0.000 0.914 195 E CB -0.008 29.723 29.700 0.052 0.000 1.054 195 E HN 0.011 nan 8.360 nan 0.000 0.461 196 F N 3.204 123.158 119.950 0.006 0.000 2.608 196 F HA -0.048 4.479 4.527 0.000 0.000 0.380 196 F C 0.846 176.620 175.800 -0.044 0.000 1.083 196 F CA -0.045 57.958 58.000 0.005 0.000 1.266 196 F CB 0.587 39.611 39.000 0.039 0.000 1.076 196 F HN -0.172 nan 8.300 nan 0.000 0.574 197 T N 4.636 118.748 114.554 -0.737 0.000 2.928 197 T HA 0.287 4.638 4.350 0.001 0.000 0.284 197 T C 1.353 175.678 174.700 -0.626 0.000 1.008 197 T CA -0.615 61.179 62.100 -0.510 0.000 1.057 197 T CB 1.308 69.969 68.868 -0.345 0.000 1.018 197 T HN 0.799 nan 8.240 nan 0.000 0.493 198 I N 1.200 121.567 120.570 -0.338 0.000 2.226 198 I HA -0.096 4.074 4.170 0.001 0.000 0.245 198 I C 2.085 177.993 176.117 -0.348 0.000 1.100 198 I CA 1.401 62.527 61.300 -0.290 0.000 1.374 198 I CB -0.253 37.634 38.000 -0.189 0.000 1.057 198 I HN 0.878 nan 8.210 nan 0.000 0.413 199 Y N 1.713 121.764 120.300 -0.414 0.000 2.165 199 Y HA -0.329 4.221 4.550 0.000 0.000 0.286 199 Y C 2.852 178.373 175.900 -0.633 0.000 1.155 199 Y CA 1.998 59.858 58.100 -0.401 0.000 1.164 199 Y CB -0.630 37.669 38.460 -0.268 0.000 0.978 199 Y HN 0.423 nan 8.280 nan 0.000 0.513 200 S N 0.262 115.355 115.700 -1.012 0.000 2.382 200 S HA -0.218 4.252 4.470 0.001 0.000 0.228 200 S C 2.241 176.103 174.600 -1.230 0.000 1.027 200 S CA 1.113 58.170 58.200 -1.905 0.000 0.991 200 S CB -1.159 60.660 63.200 -2.300 0.000 0.823 200 S HN 0.543 nan 8.310 nan 0.000 0.469 201 A N 2.019 124.356 122.820 -0.805 0.000 1.858 201 A HA 0.111 4.431 4.320 0.001 0.000 0.216 201 A C 2.284 179.698 177.584 -0.283 0.000 1.190 201 A CA 1.502 53.355 52.037 -0.305 0.000 0.617 201 A CB -0.840 18.111 19.000 -0.081 0.000 0.827 201 A HN 0.588 nan 8.150 nan 0.000 0.443 202 I N -0.067 120.260 120.570 -0.406 0.000 2.202 202 I HA -0.111 4.059 4.170 0.001 0.000 0.242 202 I C 1.961 177.890 176.117 -0.313 0.000 1.091 202 I CA 0.392 61.450 61.300 -0.403 0.000 1.368 202 I CB -0.609 37.071 38.000 -0.533 0.000 1.058 202 I HN 0.358 nan 8.210 nan 0.000 0.410 206 D N 0.849 121.324 120.400 0.126 0.000 2.349 206 D HA 0.116 4.757 4.640 0.001 0.000 0.215 206 D C 0.531 176.871 176.300 0.066 0.000 1.016 206 D CA 0.678 54.741 54.000 0.106 0.000 0.870 206 D CB 0.305 41.172 40.800 0.113 0.000 0.917 206 D HN 0.259 nan 8.370 nan 0.000 0.524 207 N N -0.397 118.337 118.700 0.056 0.000 2.588 207 N HA 0.255 4.996 4.740 0.001 0.000 0.298 207 N C 0.572 176.100 175.510 0.030 0.000 1.718 207 N CA 0.069 53.146 53.050 0.044 0.000 0.888 207 N CB 1.857 40.372 38.487 0.046 0.000 1.389 207 N HN 0.091 nan 8.380 nan 0.000 0.491 208 G N 0.383 109.209 108.800 0.044 0.000 2.184 208 G HA2 -0.187 3.773 3.960 0.001 0.000 0.206 208 G HA3 -0.187 3.773 3.960 0.001 0.000 0.206 208 G C -0.247 174.690 174.900 0.062 0.000 0.995 208 G CA -0.434 44.684 45.100 0.029 0.000 0.651 208 G HN 0.233 nan 8.290 nan 0.000 0.511 209 I N 1.987 122.631 120.570 0.122 0.000 2.354 209 I HA 0.373 4.543 4.170 0.001 0.000 0.292 209 I C 0.551 176.814 176.117 0.243 0.000 0.989 209 I CA -1.043 60.416 61.300 0.264 0.000 1.188 209 I CB 1.335 39.502 38.000 0.277 0.000 1.342 209 I HN -0.023 nan 8.210 nan 0.000 0.457 210 D N 5.585 126.182 120.400 0.328 0.000 2.213 210 D HA 0.048 4.689 4.640 0.001 0.000 0.205 210 D C 0.496 176.826 176.300 0.050 0.000 0.961 210 D CA 0.974 55.108 54.000 0.224 0.000 0.853 210 D CB 0.735 41.751 40.800 0.361 0.000 0.967 210 D HN 0.491 nan 8.370 nan 0.000 0.496 211 R N -0.137 120.373 120.500 0.016 0.000 2.668 211 R HA 0.558 4.899 4.340 0.001 0.000 0.272 211 R C -1.318 174.982 176.300 0.001 0.000 1.019 211 R CA -0.637 55.332 56.100 -0.219 0.000 0.894 211 R CB 2.944 32.793 30.300 -0.751 0.000 1.228 211 R HN -0.233 nan 8.270 nan 0.000 0.460 212 V N 2.994 122.847 119.914 -0.102 0.000 2.444 212 V HA 0.403 4.523 4.120 0.001 0.000 0.294 212 V C -1.241 174.767 176.094 -0.144 0.000 1.022 212 V CA -0.746 61.608 62.300 0.091 0.000 0.850 212 V CB 1.379 33.297 31.823 0.159 0.000 0.992 212 V HN 0.583 nan 8.190 nan 0.000 0.426 213 Y N 3.781 124.142 120.300 0.102 0.000 2.360 213 Y HA 0.691 5.241 4.550 0.000 0.000 0.337 213 Y C 0.245 176.189 175.900 0.074 0.000 1.039 213 Y CA -0.735 57.413 58.100 0.079 0.000 1.109 213 Y CB 2.115 40.611 38.460 0.059 0.000 1.201 213 Y HN 0.538 nan 8.280 nan 0.000 0.458 214 V N 2.138 122.188 119.914 0.227 0.000 2.914 214 V HA 0.550 4.671 4.120 0.001 0.000 0.314 214 V C -0.271 175.964 176.094 0.235 0.000 1.084 214 V CA -1.448 60.915 62.300 0.104 0.000 0.963 214 V CB 1.885 33.748 31.823 0.067 0.000 1.025 214 V HN 0.812 nan 8.190 nan 0.000 0.432 215 I N 2.155 122.768 120.570 0.072 0.000 2.845 215 I HA 0.014 4.184 4.170 0.001 0.000 0.296 215 I C 1.261 177.403 176.117 0.041 0.000 1.216 215 I CA 0.497 61.736 61.300 -0.102 0.000 1.438 215 I CB 0.749 38.366 38.000 -0.638 0.000 1.342 215 I HN 0.859 nan 8.210 nan 0.000 0.577 216 D N 5.108 125.571 120.400 0.106 0.000 2.149 216 D HA -0.139 4.501 4.640 0.001 0.000 0.198 216 D C 1.912 178.286 176.300 0.124 0.000 0.990 216 D CA 1.611 55.706 54.000 0.158 0.000 0.839 216 D CB -0.237 40.664 40.800 0.169 0.000 0.948 216 D HN 0.823 nan 8.370 nan 0.000 0.460 217 G N -0.121 108.701 108.800 0.038 0.000 2.535 217 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 217 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 217 G C 1.719 176.649 174.900 0.050 0.000 1.122 217 G CA 0.332 45.452 45.100 0.033 0.000 0.769 217 G HN 0.128 nan 8.290 nan 0.000 0.549 218 R N -0.926 119.614 120.500 0.067 0.000 2.265 218 R HA 0.162 4.502 4.340 0.001 0.000 0.194 218 R C 1.717 178.086 176.300 0.114 0.000 0.931 218 R CA -0.093 56.054 56.100 0.079 0.000 1.032 218 R CB -0.770 29.580 30.300 0.083 0.000 0.980 218 R HN 0.368 nan 8.270 nan 0.000 0.497 219 Y N 0.884 121.214 120.300 0.050 0.000 2.097 219 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 219 Y C 1.313 177.241 175.900 0.046 0.000 1.152 219 Y CA 2.391 60.524 58.100 0.056 0.000 1.136 219 Y CB -0.092 38.404 38.460 0.060 0.000 0.975 219 Y HN 0.110 nan 8.280 nan 0.000 0.498 220 D N -0.497 119.979 120.400 0.126 0.000 2.097 220 D HA -0.193 4.448 4.640 0.001 0.000 0.195 220 D C 2.505 178.770 176.300 -0.059 0.000 0.989 220 D CA 1.986 56.007 54.000 0.035 0.000 0.827 220 D CB -0.668 40.199 40.800 0.111 0.000 0.966 220 D HN 0.509 nan 8.370 nan 0.000 0.456 221 S N 0.379 116.066 115.700 -0.023 0.000 2.382 221 S HA -0.141 4.329 4.470 0.001 0.000 0.228 221 S C 2.006 176.568 174.600 -0.063 0.000 1.027 221 S CA 0.582 58.763 58.200 -0.031 0.000 0.991 221 S CB -0.550 62.645 63.200 -0.008 0.000 0.823 221 S HN 0.179 nan 8.310 nan 0.000 0.469 222 L N 1.570 122.742 121.223 -0.085 0.000 2.017 222 L HA 0.066 4.407 4.340 0.001 0.000 0.208 222 L C 2.216 178.999 176.870 -0.145 0.000 1.073 222 L CA 1.526 56.308 54.840 -0.096 0.000 0.745 222 L CB -0.821 41.204 42.059 -0.056 0.000 0.894 222 L HN 0.232 nan 8.230 nan 0.000 0.432 223 I N -0.090 120.321 120.570 -0.264 0.000 2.286 223 I HA -0.208 3.963 4.170 0.001 0.000 0.248 223 I C 2.476 178.530 176.117 -0.106 0.000 1.115 223 I CA 1.076 62.234 61.300 -0.237 0.000 1.392 223 I CB -1.351 36.407 38.000 -0.403 0.000 1.065 223 I HN 0.361 nan 8.210 nan 0.000 0.418 224 E N 0.794 120.941 120.200 -0.089 0.000 2.110 224 E HA -0.211 4.139 4.350 0.001 0.000 0.193 224 E C 2.044 178.620 176.600 -0.040 0.000 0.988 224 E CA 0.948 57.321 56.400 -0.044 0.000 0.804 224 E CB -0.150 29.531 29.700 -0.032 0.000 0.745 224 E HN 0.587 nan 8.360 nan 0.000 0.458 225 E N 0.317 120.484 120.200 -0.056 0.000 2.106 225 E HA -0.117 4.233 4.350 0.001 0.000 0.192 225 E C 2.226 178.788 176.600 -0.062 0.000 0.984 225 E CA 0.548 56.909 56.400 -0.064 0.000 0.806 225 E CB -0.104 29.547 29.700 -0.080 0.000 0.750 225 E HN 0.210 nan 8.360 nan 0.000 0.458 226 I N 1.207 121.760 120.570 -0.028 0.000 2.226 226 I HA -0.274 3.896 4.170 0.001 0.000 0.245 226 I C 2.155 178.345 176.117 0.123 0.000 1.100 226 I CA 1.255 62.593 61.300 0.063 0.000 1.374 226 I CB -0.046 38.030 38.000 0.127 0.000 1.057 226 I HN -0.036 nan 8.210 nan 0.000 0.413 227 K N 0.257 120.698 120.400 0.069 0.000 2.280 227 K HA -0.114 4.206 4.320 0.001 0.000 0.202 227 K C 2.077 178.704 176.600 0.045 0.000 1.047 227 K CA 0.920 57.250 56.287 0.073 0.000 0.942 227 K CB -0.092 32.429 32.500 0.035 0.000 0.739 227 K HN 0.288 nan 8.250 nan 0.000 0.457 228 R N 0.536 121.036 120.500 0.001 0.000 2.235 228 R HA 0.057 4.397 4.340 0.001 0.000 0.213 228 R C 0.578 176.848 176.300 -0.050 0.000 1.059 228 R CA 0.400 56.485 56.100 -0.026 0.000 0.997 228 R CB -0.157 30.115 30.300 -0.047 0.000 0.884 228 R HN 0.148 nan 8.270 nan 0.000 0.462 229 I N 0.680 121.198 120.570 -0.087 0.000 2.529 229 I HA -0.011 4.159 4.170 0.001 0.000 0.284 229 I C 0.349 176.460 176.117 -0.011 0.000 1.082 229 I CA 0.215 61.402 61.300 -0.188 0.000 1.406 229 I CB 1.337 38.949 38.000 -0.648 0.000 1.405 229 I HN -0.120 nan 8.210 nan 0.000 0.548 230 S N 5.819 121.510 115.700 -0.014 0.000 2.733 230 S HA 0.398 4.868 4.470 0.001 0.000 0.294 230 S C -1.302 173.335 174.600 0.060 0.000 1.149 230 S CA -0.574 57.667 58.200 0.069 0.000 1.034 230 S CB 0.682 63.907 63.200 0.041 0.000 1.015 230 S HN 0.742 nan 8.310 nan 0.000 0.486 231 D N 4.362 124.842 120.400 0.133 0.000 2.812 231 D HA 0.270 4.911 4.640 0.001 0.000 0.210 231 D C -2.282 174.104 176.300 0.143 0.000 1.260 231 D CA -1.242 52.826 54.000 0.113 0.000 0.817 231 D CB 2.288 43.145 40.800 0.096 0.000 1.694 231 D HN 0.245 nan 8.370 nan 0.000 0.530 232 P HA -0.074 nan 4.420 nan 0.000 0.218 232 P C 0.807 178.160 177.300 0.088 0.000 1.146 232 P CA 0.897 64.042 63.100 0.075 0.000 0.813 232 P CB 0.337 32.067 31.700 0.050 0.000 0.778 233 N N -1.774 116.995 118.700 0.115 0.000 2.398 233 N HA 0.006 4.747 4.740 0.001 0.000 0.188 233 N C -0.183 175.453 175.510 0.211 0.000 1.122 233 N CA 0.065 53.191 53.050 0.127 0.000 0.866 233 N CB -0.075 38.480 38.487 0.112 0.000 0.970 233 N HN 0.156 nan 8.380 nan 0.000 0.462 234 F N 2.285 122.277 119.950 0.071 0.000 2.335 234 F HA 0.274 4.801 4.527 0.001 0.000 0.365 234 F C 0.343 176.227 175.800 0.141 0.000 1.122 234 F CA -1.362 56.712 58.000 0.123 0.000 1.151 234 F CB 0.251 39.292 39.000 0.068 0.000 1.282 234 F HN -0.229 nan 8.300 nan 0.000 0.513 235 N N 5.082 123.632 118.700 -0.250 0.000 2.895 235 N HA -0.025 4.716 4.740 0.001 0.000 0.277 235 N C 1.257 176.413 175.510 -0.589 0.000 1.185 235 N CA 0.322 53.169 53.050 -0.339 0.000 1.106 235 N CB -0.120 38.186 38.487 -0.301 0.000 1.422 235 N HN 0.878 nan 8.380 nan 0.000 0.521 236 E N 1.600 121.446 120.200 -0.590 0.000 2.070 236 E HA -0.243 4.107 4.350 0.001 0.000 0.197 236 E C 0.222 176.686 176.600 -0.225 0.000 1.004 236 E CA 1.515 57.642 56.400 -0.454 0.000 0.805 236 E CB 0.240 29.897 29.700 -0.071 0.000 0.744 236 E HN 0.498 nan 8.360 nan 0.000 0.451 237 D N 0.052 120.334 120.400 -0.197 0.000 2.218 237 D HA -0.163 4.477 4.640 0.001 0.000 0.204 237 D C 1.739 177.914 176.300 -0.209 0.000 0.976 237 D CA 0.870 54.782 54.000 -0.146 0.000 0.853 237 D CB -0.206 40.527 40.800 -0.112 0.000 0.939 237 D HN 0.233 nan 8.370 nan 0.000 0.481 238 K N -0.085 120.094 120.400 -0.369 0.000 2.026 238 K HA -0.190 4.130 4.320 0.001 0.000 0.208 238 K C 1.828 178.144 176.600 -0.473 0.000 1.048 238 K CA 1.129 57.124 56.287 -0.485 0.000 0.929 238 K CB -0.158 31.904 32.500 -0.731 0.000 0.713 238 K HN 0.138 nan 8.250 nan 0.000 0.439 239 Y N 1.043 121.232 120.300 -0.185 0.000 2.220 239 Y HA -0.061 4.489 4.550 0.001 0.000 0.291 239 Y C 2.207 178.053 175.900 -0.090 0.000 1.129 239 Y CA 0.937 58.962 58.100 -0.125 0.000 1.161 239 Y CB -0.322 38.074 38.460 -0.106 0.000 0.997 239 Y HN -0.013 nan 8.280 nan 0.000 0.522 240 I N -0.046 120.550 120.570 0.043 0.000 2.208 240 I HA -0.376 3.795 4.170 0.001 0.000 0.245 240 I C 2.499 178.618 176.117 0.004 0.000 1.097 240 I CA 1.743 63.055 61.300 0.020 0.000 1.363 240 I CB -0.423 37.584 38.000 0.011 0.000 1.051 240 I HN 0.276 nan 8.210 nan 0.000 0.413 241 Q N 0.822 120.592 119.800 -0.049 0.000 2.167 241 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 241 Q C 1.904 177.842 176.000 -0.104 0.000 0.970 241 Q CA 1.396 57.160 55.803 -0.066 0.000 0.855 241 Q CB 0.193 28.878 28.738 -0.089 0.000 0.911 241 Q HN 0.410 nan 8.270 nan 0.000 0.438 242 K N -0.604 119.729 120.400 -0.113 0.000 2.379 242 K HA 0.169 4.489 4.320 0.001 0.000 0.194 242 K C -0.170 176.317 176.600 -0.188 0.000 1.031 242 K CA 0.006 56.196 56.287 -0.162 0.000 1.037 242 K CB 0.641 33.070 32.500 -0.119 0.000 0.824 242 K HN 0.149 nan 8.250 nan 0.000 0.516 243 I N 2.376 122.895 120.570 -0.085 0.000 2.331 243 I HA 0.172 4.343 4.170 0.001 0.000 0.292 243 I C -0.049 176.078 176.117 0.017 0.000 0.998 243 I CA -0.577 60.695 61.300 -0.047 0.000 1.267 243 I CB 0.823 38.850 38.000 0.046 0.000 1.386 243 I HN -0.058 nan 8.210 nan 0.000 0.476 244 R N 5.479 125.871 120.500 -0.179 0.000 2.795 244 R HA 0.534 4.875 4.340 0.001 0.000 0.275 244 R C -0.707 175.556 176.300 -0.063 0.000 0.981 244 R CA -1.176 54.768 56.100 -0.260 0.000 0.917 244 R CB 1.853 31.670 30.300 -0.805 0.000 1.202 244 R HN 0.556 nan 8.270 nan 0.000 0.469 245 R N 0.764 121.167 120.500 -0.161 0.000 2.590 245 R HA 0.045 4.386 4.340 0.001 0.000 0.274 245 R C 1.215 177.704 176.300 0.315 0.000 1.061 245 R CA -0.063 56.067 56.100 0.049 0.000 1.081 245 R CB 0.247 30.482 30.300 -0.107 0.000 0.984 245 R HN 0.533 nan 8.270 nan 0.000 0.448 246 F N 2.269 122.390 119.950 0.284 0.000 2.115 246 F HA -0.317 4.210 4.527 0.001 0.000 0.300 246 F C 1.939 177.876 175.800 0.229 0.000 1.092 246 F CA 2.138 60.333 58.000 0.326 0.000 1.245 246 F CB -0.044 39.225 39.000 0.449 0.000 0.995 246 F HN 0.488 nan 8.300 nan 0.000 0.481 247 S N -0.108 115.832 115.700 0.400 0.000 2.400 247 S HA -0.211 4.260 4.470 0.001 0.000 0.232 247 S C 1.410 176.137 174.600 0.211 0.000 1.025 247 S CA 1.445 59.854 58.200 0.348 0.000 0.993 247 S CB -0.447 63.008 63.200 0.425 0.000 0.808 247 S HN 0.481 nan 8.310 nan 0.000 0.478 248 D N 0.850 121.310 120.400 0.099 0.000 2.347 248 D HA 0.113 4.754 4.640 0.001 0.000 0.215 248 D C 1.583 177.813 176.300 -0.117 0.000 0.976 248 D CA 0.079 54.101 54.000 0.035 0.000 0.884 248 D CB -0.209 40.612 40.800 0.035 0.000 0.915 248 D HN 0.353 nan 8.370 nan 0.000 0.526 249 I N -0.112 120.181 120.570 -0.461 0.000 2.286 249 I HA -0.296 3.875 4.170 0.001 0.000 0.248 249 I C 1.523 177.148 176.117 -0.820 0.000 1.115 249 I CA 1.077 61.835 61.300 -0.903 0.000 1.392 249 I CB 0.060 37.102 38.000 -1.597 0.000 1.065 249 I HN -0.162 nan 8.210 nan 0.000 0.418 250 F N 0.761 120.337 119.950 -0.624 0.000 2.128 250 F HA -0.186 4.342 4.527 0.000 0.000 0.295 250 F C 2.330 177.810 175.800 -0.533 0.000 1.100 250 F CA 1.197 58.666 58.000 -0.885 0.000 1.260 250 F CB -0.901 36.951 39.000 -1.914 0.000 1.009 250 F HN 0.073 nan 8.300 nan 0.000 0.476 251 D N 0.193 120.477 120.400 -0.194 0.000 2.178 251 D HA -0.140 4.500 4.640 0.001 0.000 0.202 251 D C 1.662 177.983 176.300 0.036 0.000 0.974 251 D CA 1.219 55.227 54.000 0.013 0.000 0.841 251 D CB -0.396 40.438 40.800 0.057 0.000 0.953 251 D HN 0.230 nan 8.370 nan 0.000 0.478 252 D N 0.488 120.894 120.400 0.010 0.000 2.117 252 D HA -0.088 4.552 4.640 0.001 0.000 0.197 252 D C 2.262 178.739 176.300 0.295 0.000 0.987 252 D CA 0.384 54.463 54.000 0.132 0.000 0.829 252 D CB -0.216 40.641 40.800 0.095 0.000 0.961 252 D HN 0.278 nan 8.370 nan 0.000 0.460 253 I N 0.496 121.171 120.570 0.176 0.000 2.179 253 I HA -0.225 3.945 4.170 0.001 0.000 0.242 253 I C 2.361 178.581 176.117 0.171 0.000 1.088 253 I CA 0.714 62.080 61.300 0.110 0.000 1.357 253 I CB -0.106 37.826 38.000 -0.114 0.000 1.051 253 I HN -0.041 nan 8.210 nan 0.000 0.409 254 I N 0.079 120.724 120.570 0.125 0.000 2.163 254 I HA -0.355 3.815 4.170 0.001 0.000 0.243 254 I C 2.690 178.907 176.117 0.168 0.000 1.085 254 I CA 1.539 62.926 61.300 0.144 0.000 1.347 254 I CB -0.425 37.661 38.000 0.144 0.000 1.044 254 I HN 0.351 nan 8.210 nan 0.000 0.408 255 Q N 0.312 120.217 119.800 0.175 0.000 2.124 255 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 255 Q C 2.261 178.395 176.000 0.222 0.000 0.977 255 Q CA 1.820 57.721 55.803 0.164 0.000 0.850 255 Q CB -0.116 28.706 28.738 0.140 0.000 0.901 255 Q HN 0.498 nan 8.270 nan 0.000 0.429 256 F N 0.699 120.753 119.950 0.173 0.000 2.102 256 F HA -0.223 4.305 4.527 0.001 0.000 0.298 256 F C 1.770 177.680 175.800 0.182 0.000 1.105 256 F CA 1.329 59.452 58.000 0.205 0.000 1.239 256 F CB -0.155 38.953 39.000 0.180 0.000 0.991 256 F HN 0.019 nan 8.300 nan 0.000 0.474 257 L N 0.342 121.778 121.223 0.354 0.000 2.083 257 L HA -0.251 4.090 4.340 0.001 0.000 0.209 257 L C 2.132 179.045 176.870 0.072 0.000 1.083 257 L CA 1.164 56.134 54.840 0.216 0.000 0.752 257 L CB -0.864 41.322 42.059 0.211 0.000 0.899 257 L HN 0.195 nan 8.230 nan 0.000 0.433 258 N N 0.312 119.055 118.700 0.073 0.000 2.223 258 N HA -0.156 4.584 4.740 0.001 0.000 0.185 258 N C 1.684 177.178 175.510 -0.027 0.000 1.016 258 N CA 1.174 54.241 53.050 0.029 0.000 0.863 258 N CB -0.088 38.425 38.487 0.044 0.000 0.983 258 N HN 0.362 nan 8.380 nan 0.000 0.429 259 K N -0.739 119.631 120.400 -0.050 0.000 2.305 259 K HA 0.051 4.371 4.320 0.001 0.000 0.199 259 K C 0.433 176.806 176.600 -0.378 0.000 1.047 259 K CA 0.703 56.892 56.287 -0.164 0.000 0.976 259 K CB 0.240 32.685 32.500 -0.092 0.000 0.765 259 K HN 0.348 nan 8.250 nan 0.000 0.474 260 H N 0.000 118.876 119.070 -0.323 0.000 2.539 260 H HA 0.000 4.556 4.556 0.001 0.000 0.296 260 H CA 0.000 55.852 56.048 -0.326 0.000 1.023 260 H CB 0.000 29.344 29.762 -0.697 0.000 1.292 260 H HN 0.000 nan 8.280 nan 0.000 0.496