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 1pst_1_H DATA FIRST_RESID 12 DATA SEQUENCE LASLAIYSFW IFLAGLIYYL QTENMREGYP LENEDGTPAA NQGPFPLPKP DATA SEQUENCE KTFILPHGRG TLTVPGPESE DRPIALARTA VSEGFPHAPT GDPMKDGVGP DATA SEQUENCE ASWVARRDLP ELDGHGHNKI KPMKAAAGFH VSAGKNPIGL PVRGCDLEIA DATA SEQUENCE GKVVDIWVDI PEQMARFLEV ELKDGSTRLL PMQMVKVQSN RVHVNALSSD DATA SEQUENCE LFAGIPTIKS PTEVTLLEED KICGYVAGGL MYAAPKR 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.896 176.870 0.044 0.000 1.165 12 L CA 0.000 54.863 54.840 0.038 0.000 0.813 12 L CB 0.000 42.077 42.059 0.031 0.000 0.961 13 A N 0.726 123.569 122.820 0.039 0.000 2.821 13 A HA -0.432 3.888 4.320 -0.000 0.000 0.370 13 A C 2.101 179.728 177.584 0.072 0.000 1.684 13 A CA 3.711 55.773 52.037 0.042 0.000 0.999 13 A CB -2.098 16.920 19.000 0.030 0.000 1.490 13 A HN 0.624 nan 8.150 nan 0.000 0.672 14 S N -0.859 114.886 115.700 0.075 0.000 2.402 14 S HA -0.141 4.328 4.470 -0.000 0.000 0.233 14 S C 1.845 176.533 174.600 0.148 0.000 1.030 14 S CA 1.915 60.176 58.200 0.101 0.000 1.003 14 S CB -0.517 62.722 63.200 0.065 0.000 0.813 14 S HN 0.995 nan 8.310 nan 0.000 0.477 15 L N 1.128 122.429 121.223 0.131 0.000 2.017 15 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 15 L C 2.367 179.355 176.870 0.196 0.000 1.073 15 L CA 1.879 56.825 54.840 0.178 0.000 0.745 15 L CB -0.695 41.439 42.059 0.125 0.000 0.894 15 L HN 0.271 nan 8.230 nan 0.000 0.432 16 A N -0.205 122.694 122.820 0.133 0.000 1.877 16 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 16 A C 2.258 179.939 177.584 0.162 0.000 1.186 16 A CA 2.047 54.150 52.037 0.111 0.000 0.620 16 A CB -1.018 18.013 19.000 0.052 0.000 0.822 16 A HN 0.561 nan 8.150 nan 0.000 0.443 17 I N -1.819 118.863 120.570 0.188 0.000 2.286 17 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 17 I C 2.162 178.547 176.117 0.446 0.000 1.115 17 I CA 1.619 63.086 61.300 0.278 0.000 1.392 17 I CB -0.467 37.684 38.000 0.251 0.000 1.065 17 I HN 0.472 nan 8.210 nan 0.000 0.418 18 Y N 1.151 121.606 120.300 0.258 0.000 2.133 18 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 18 Y C 2.625 178.684 175.900 0.265 0.000 1.134 18 Y CA 1.771 60.021 58.100 0.251 0.000 1.133 18 Y CB -1.007 37.540 38.460 0.144 0.000 0.987 18 Y HN 0.236 nan 8.280 nan 0.000 0.502 19 S N 0.438 116.139 115.700 0.002 0.000 2.365 19 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 19 S C 1.855 176.486 174.600 0.051 0.000 1.039 19 S CA 1.588 59.744 58.200 -0.072 0.000 1.033 19 S CB -1.060 62.161 63.200 0.035 0.000 0.887 19 S HN 0.574 nan 8.310 nan 0.000 0.447 20 F N 0.596 120.547 119.950 0.001 0.000 2.171 20 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 20 F C 1.743 177.557 175.800 0.023 0.000 1.090 20 F CA 1.008 58.983 58.000 -0.043 0.000 1.293 20 F CB -0.387 38.518 39.000 -0.158 0.000 1.013 20 F HN 0.217 nan 8.300 nan 0.000 0.486 21 W N 0.171 121.507 121.300 0.060 0.000 2.519 21 W HA -0.041 4.619 4.660 0.000 0.000 0.266 21 W C 2.197 178.658 176.519 -0.096 0.000 1.253 21 W CA 0.658 57.995 57.345 -0.015 0.000 1.274 21 W CB -0.160 29.361 29.460 0.102 0.000 1.114 21 W HN 0.007 nan 8.180 nan 0.000 0.596 22 I N -0.861 119.744 120.570 0.058 0.000 2.133 22 I HA -0.323 3.846 4.170 -0.000 0.000 0.238 22 I C 2.325 178.438 176.117 -0.007 0.000 1.074 22 I CA 1.324 62.606 61.300 -0.030 0.000 1.342 22 I CB -0.869 37.032 38.000 -0.166 0.000 1.053 22 I HN -0.080 nan 8.210 nan 0.000 0.404 23 F N 1.519 121.353 119.950 -0.193 0.000 2.063 23 F HA -0.343 4.183 4.527 -0.000 0.000 0.298 23 F C 2.231 177.874 175.800 -0.261 0.000 1.105 23 F CA 1.845 59.708 58.000 -0.229 0.000 1.215 23 F CB -0.429 38.379 39.000 -0.322 0.000 0.972 23 F HN -0.082 nan 8.300 nan 0.000 0.483 24 L N 0.701 121.769 121.223 -0.258 0.000 2.013 24 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 24 L C 2.723 179.495 176.870 -0.163 0.000 1.073 24 L CA 2.158 56.821 54.840 -0.296 0.000 0.753 24 L CB -1.435 40.436 42.059 -0.313 0.000 0.890 24 L HN 0.302 nan 8.230 nan 0.000 0.432 25 A N -1.008 121.794 122.820 -0.029 0.000 1.978 25 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 25 A C 2.336 179.945 177.584 0.042 0.000 1.170 25 A CA 1.665 53.731 52.037 0.048 0.000 0.636 25 A CB -1.365 17.691 19.000 0.093 0.000 0.810 25 A HN 0.498 nan 8.150 nan 0.000 0.448 26 G N 0.011 108.780 108.800 -0.052 0.000 2.484 26 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.215 26 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.215 26 G C 1.469 176.310 174.900 -0.100 0.000 1.219 26 G CA 1.127 46.211 45.100 -0.027 0.000 0.791 26 G HN 0.485 nan 8.290 nan 0.000 0.550 27 L N 0.989 121.983 121.223 -0.383 0.000 1.976 27 L HA -0.183 4.157 4.340 -0.000 0.000 0.223 27 L C 2.819 179.559 176.870 -0.216 0.000 1.081 27 L CA 1.851 56.455 54.840 -0.393 0.000 0.784 27 L CB -0.657 41.035 42.059 -0.612 0.000 0.896 27 L HN 0.333 nan 8.230 nan 0.000 0.438 28 I N -2.115 118.349 120.570 -0.177 0.000 2.113 28 I HA -0.406 3.764 4.170 -0.000 0.000 0.242 28 I C 2.238 178.233 176.117 -0.204 0.000 1.064 28 I CA 2.209 63.427 61.300 -0.137 0.000 1.320 28 I CB -0.345 37.623 38.000 -0.053 0.000 1.028 28 I HN 0.359 nan 8.210 nan 0.000 0.406 29 Y N -1.111 118.941 120.300 -0.413 0.000 2.441 29 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 29 Y C 1.156 176.526 175.900 -0.884 0.000 1.118 29 Y CA 0.652 58.304 58.100 -0.747 0.000 1.215 29 Y CB 0.320 38.077 38.460 -1.172 0.000 1.118 29 Y HN 0.047 nan 8.280 nan 0.000 0.547 30 Y N -0.074 120.297 120.300 0.119 0.000 2.718 30 Y HA 0.227 4.777 4.550 -0.000 0.000 0.322 30 Y C 0.732 176.615 175.900 -0.028 0.000 1.122 30 Y CA -0.230 57.902 58.100 0.053 0.000 1.348 30 Y CB 0.069 38.570 38.460 0.070 0.000 1.174 30 Y HN 0.115 nan 8.280 nan 0.000 0.523 31 L N -1.843 119.359 121.223 -0.035 0.000 2.846 31 L HA 0.050 4.390 4.340 -0.000 0.000 0.165 31 L C 1.314 178.120 176.870 -0.107 0.000 1.472 31 L CA 0.393 55.203 54.840 -0.051 0.000 0.982 31 L CB -0.383 41.635 42.059 -0.068 0.000 1.830 31 L HN -0.012 nan 8.230 nan 0.000 0.515 32 Q N 0.623 120.340 119.800 -0.138 0.000 1.914 32 Q HA -0.212 4.127 4.340 -0.000 0.000 0.222 32 Q C 1.772 177.638 176.000 -0.224 0.000 1.031 32 Q CA 3.601 59.307 55.803 -0.161 0.000 0.886 32 Q CB -1.101 27.538 28.738 -0.164 0.000 0.982 32 Q HN 0.676 nan 8.270 nan 0.000 0.417 33 T N 0.520 114.850 114.554 -0.374 0.000 2.962 33 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 33 T C 1.450 175.927 174.700 -0.371 0.000 1.088 33 T CA 1.074 62.886 62.100 -0.481 0.000 1.127 33 T CB -0.108 68.186 68.868 -0.957 0.000 0.883 33 T HN 0.275 nan 8.240 nan 0.000 0.493 34 E N 1.315 121.348 120.200 -0.278 0.000 2.047 34 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 34 E C 1.978 178.529 176.600 -0.082 0.000 0.987 34 E CA 0.883 57.214 56.400 -0.116 0.000 0.799 34 E CB -0.123 29.563 29.700 -0.024 0.000 0.752 34 E HN 0.424 nan 8.360 nan 0.000 0.449 35 N N -0.555 118.096 118.700 -0.082 0.000 2.459 35 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 35 N C 1.320 176.812 175.510 -0.030 0.000 1.046 35 N CA 0.628 53.651 53.050 -0.045 0.000 0.904 35 N CB 0.215 38.678 38.487 -0.041 0.000 0.964 35 N HN 0.090 nan 8.380 nan 0.000 0.444 36 M N -0.417 119.146 119.600 -0.062 0.000 2.447 36 M HA 0.121 4.601 4.480 -0.000 0.000 0.264 36 M C 1.374 177.694 176.300 0.032 0.000 1.095 36 M CA 0.703 55.989 55.300 -0.023 0.000 1.125 36 M CB -0.417 32.141 32.600 -0.071 0.000 1.389 36 M HN -0.006 nan 8.290 nan 0.000 0.459 37 R N 0.778 121.271 120.500 -0.012 0.000 2.237 37 R HA -0.083 4.256 4.340 -0.000 0.000 0.219 37 R C 1.678 177.993 176.300 0.025 0.000 1.080 37 R CA 0.660 56.766 56.100 0.009 0.000 0.995 37 R CB -0.772 29.521 30.300 -0.011 0.000 0.875 37 R HN 0.469 nan 8.270 nan 0.000 0.462 38 E N -0.811 119.408 120.200 0.032 0.000 2.333 38 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 38 E C 1.243 177.874 176.600 0.052 0.000 1.010 38 E CA 1.439 57.862 56.400 0.038 0.000 0.841 38 E CB 0.052 29.782 29.700 0.050 0.000 0.757 38 E HN 0.489 nan 8.360 nan 0.000 0.508 39 G N -1.912 106.928 108.800 0.066 0.000 2.792 39 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.201 39 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.201 39 G C -0.673 174.112 174.900 -0.191 0.000 1.570 39 G CA -0.500 44.584 45.100 -0.026 0.000 0.671 39 G HN 0.073 nan 8.290 nan 0.000 1.060 40 Y N 1.966 122.256 120.300 -0.017 0.000 2.383 40 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 40 Y C -1.831 174.053 175.900 -0.025 0.000 0.986 40 Y CA -1.923 56.163 58.100 -0.023 0.000 1.175 40 Y CB 1.879 40.321 38.460 -0.030 0.000 1.152 40 Y HN -0.001 nan 8.280 nan 0.000 0.511 41 P HA 0.046 nan 4.420 nan 0.000 0.286 41 P C -0.513 176.732 177.300 -0.092 0.000 1.577 41 P CA 0.410 63.438 63.100 -0.121 0.000 0.805 41 P CB -0.290 31.361 31.700 -0.083 0.000 1.706 42 L N -0.526 120.659 121.223 -0.064 0.000 3.755 42 L HA -0.233 4.107 4.340 -0.000 0.000 0.587 42 L C -0.032 176.822 176.870 -0.026 0.000 1.235 42 L CA 0.080 54.893 54.840 -0.044 0.000 0.876 42 L CB -1.069 40.950 42.059 -0.066 0.000 1.431 42 L HN 0.265 nan 8.230 nan 0.000 0.840 43 E N 0.628 120.823 120.200 -0.008 0.000 2.240 43 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 43 E C 0.385 176.982 176.600 -0.004 0.000 1.385 43 E CA 1.143 57.544 56.400 0.002 0.000 0.686 43 E CB -0.829 28.873 29.700 0.003 0.000 1.125 43 E HN 0.834 nan 8.360 nan 0.000 0.359 44 N N 0.834 119.532 118.700 -0.004 0.000 2.206 44 N HA -0.160 4.580 4.740 -0.000 0.000 0.283 44 N C 0.135 175.643 175.510 -0.004 0.000 1.385 44 N CA 0.744 53.789 53.050 -0.008 0.000 1.002 44 N CB 0.166 38.654 38.487 0.002 0.000 1.423 44 N HN 0.474 nan 8.380 nan 0.000 0.488 45 E N 1.102 121.295 120.200 -0.010 0.000 2.191 45 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 45 E C -1.662 174.934 176.600 -0.008 0.000 0.881 45 E CA -0.769 55.628 56.400 -0.005 0.000 0.757 45 E CB 1.121 30.820 29.700 -0.003 0.000 1.147 45 E HN 0.482 nan 8.360 nan 0.000 0.414 46 D N 3.643 124.043 120.400 -0.001 0.000 3.118 46 D HA 0.377 5.017 4.640 -0.000 0.000 0.286 46 D C -0.179 176.129 176.300 0.012 0.000 1.255 46 D CA 0.723 54.727 54.000 0.006 0.000 0.748 46 D CB 0.190 40.994 40.800 0.006 0.000 1.332 46 D HN 0.753 nan 8.370 nan 0.000 0.575 47 G N -0.137 108.669 108.800 0.009 0.000 2.217 47 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.173 47 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.173 47 G C -0.681 174.224 174.900 0.009 0.000 1.324 47 G CA -0.336 44.770 45.100 0.009 0.000 1.225 47 G HN 0.191 nan 8.290 nan 0.000 0.494 48 T N 4.069 118.630 114.554 0.011 0.000 2.738 48 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 48 T C -0.810 173.900 174.700 0.017 0.000 0.914 48 T CA -0.138 61.970 62.100 0.014 0.000 1.052 48 T CB 1.546 70.423 68.868 0.015 0.000 0.897 48 T HN 0.490 nan 8.240 nan 0.000 0.522 49 P HA -0.241 nan 4.420 nan 0.000 0.221 49 P C 0.712 178.027 177.300 0.025 0.000 1.140 49 P CA 1.237 64.346 63.100 0.016 0.000 0.797 49 P CB 0.303 32.011 31.700 0.014 0.000 0.756 50 A N -1.259 121.581 122.820 0.035 0.000 1.876 50 A HA 0.587 4.906 4.320 -0.000 0.000 0.193 50 A C 2.045 179.658 177.584 0.048 0.000 1.883 50 A CA 1.316 53.382 52.037 0.050 0.000 1.052 50 A CB -0.775 18.263 19.000 0.064 0.000 1.049 50 A HN 0.084 nan 8.150 nan 0.000 0.615 51 A N 1.402 124.248 122.820 0.043 0.000 1.468 51 A HA -0.398 3.922 4.320 -0.000 0.000 0.366 51 A C 0.863 178.470 177.584 0.038 0.000 4.910 51 A CA 2.521 54.580 52.037 0.036 0.000 1.092 51 A CB -2.701 16.315 19.000 0.027 0.000 1.433 51 A HN 1.446 nan 8.150 nan 0.000 0.711 52 N N -0.129 118.594 118.700 0.039 0.000 2.434 52 N HA 0.363 5.102 4.740 -0.000 0.000 0.273 52 N C 0.148 175.689 175.510 0.051 0.000 1.210 52 N CA 0.499 53.572 53.050 0.040 0.000 0.992 52 N CB 0.529 39.038 38.487 0.037 0.000 1.355 52 N HN 0.742 nan 8.380 nan 0.000 0.495 53 Q N 0.541 120.370 119.800 0.047 0.000 1.603 53 Q HA -0.115 4.224 4.340 -0.000 0.000 0.059 53 Q C -0.846 175.190 176.000 0.059 0.000 1.273 53 Q CA 0.654 56.489 55.803 0.052 0.000 0.200 53 Q CB -1.011 27.768 28.738 0.069 0.000 4.956 53 Q HN 0.876 nan 8.270 nan 0.000 0.295 54 G N 3.137 111.965 108.800 0.046 0.000 2.365 54 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 54 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 54 G C -2.242 172.703 174.900 0.074 0.000 1.128 54 G CA -0.321 44.804 45.100 0.042 0.000 0.971 54 G HN 0.317 nan 8.290 nan 0.000 0.422 55 P HA 0.696 nan 4.420 nan 0.000 0.317 55 P C -1.040 176.424 177.300 0.272 0.000 1.307 55 P CA -0.743 62.512 63.100 0.259 0.000 0.749 55 P CB 0.789 32.644 31.700 0.259 0.000 1.377 56 F N -1.255 118.830 119.950 0.225 0.000 2.689 56 F HA 0.289 4.816 4.527 -0.000 0.000 0.314 56 F C -2.961 173.126 175.800 0.478 0.000 1.068 56 F CA -1.221 56.922 58.000 0.238 0.000 1.023 56 F CB 0.590 39.686 39.000 0.159 0.000 1.264 56 F HN 0.204 nan 8.300 nan 0.000 0.474 57 P HA 0.428 nan 4.420 nan 0.000 0.340 57 P C -1.570 175.699 177.300 -0.052 0.000 1.299 57 P CA -0.280 62.718 63.100 -0.171 0.000 0.813 57 P CB 1.637 33.030 31.700 -0.511 0.000 1.911 58 L N 1.558 122.741 121.223 -0.066 0.000 2.296 58 L HA 0.409 4.749 4.340 -0.000 0.000 0.286 58 L C -1.641 175.195 176.870 -0.056 0.000 1.023 58 L CA -2.700 52.119 54.840 -0.035 0.000 0.812 58 L CB 0.765 42.813 42.059 -0.019 0.000 1.223 58 L HN 0.140 nan 8.230 nan 0.000 0.421 59 P HA -0.133 nan 4.420 nan 0.000 0.215 59 P C -0.828 176.437 177.300 -0.059 0.000 1.153 59 P CA 1.143 64.213 63.100 -0.051 0.000 0.853 59 P CB 0.047 31.724 31.700 -0.038 0.000 0.788 60 K N -4.587 115.779 120.400 -0.056 0.000 6.168 60 K HA 0.152 4.471 4.320 -0.000 0.000 0.774 60 K C -3.790 172.773 176.600 -0.062 0.000 1.109 60 K CA -0.985 55.267 56.287 -0.058 0.000 0.933 60 K CB -1.257 31.208 32.500 -0.059 0.000 1.333 60 K HN -0.155 nan 8.250 nan 0.000 0.610 61 P HA 0.333 nan 4.420 nan 0.000 0.279 61 P C -1.094 176.139 177.300 -0.111 0.000 1.239 61 P CA -0.129 62.924 63.100 -0.079 0.000 0.789 61 P CB 0.707 32.370 31.700 -0.061 0.000 0.933 62 K N 0.708 121.008 120.400 -0.166 0.000 2.427 62 K HA 0.657 4.977 4.320 -0.000 0.000 0.252 62 K C -1.380 175.019 176.600 -0.334 0.000 0.931 62 K CA -0.514 55.614 56.287 -0.264 0.000 0.793 62 K CB 1.422 33.714 32.500 -0.348 0.000 1.211 62 K HN 0.190 nan 8.250 nan 0.000 0.426 63 T N 3.195 117.560 114.554 -0.315 0.000 2.856 63 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 63 T C -1.207 173.316 174.700 -0.296 0.000 1.008 63 T CA -0.455 61.503 62.100 -0.237 0.000 0.997 63 T CB 0.366 69.174 68.868 -0.098 0.000 0.992 63 T HN 0.367 nan 8.240 nan 0.000 0.454 64 F N 3.250 123.196 119.950 -0.007 0.000 2.411 64 F HA 0.495 5.022 4.527 -0.000 0.000 0.352 64 F C 0.602 176.396 175.800 -0.011 0.000 1.123 64 F CA -1.652 56.342 58.000 -0.010 0.000 1.044 64 F CB 0.700 39.694 39.000 -0.009 0.000 1.135 64 F HN 0.436 nan 8.300 nan 0.000 0.461 65 I N 3.063 123.729 120.570 0.159 0.000 2.325 65 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 65 I C -0.816 175.344 176.117 0.073 0.000 1.019 65 I CA -0.468 60.885 61.300 0.089 0.000 1.302 65 I CB 0.759 38.789 38.000 0.049 0.000 1.401 65 I HN 0.355 nan 8.210 nan 0.000 0.485 66 L N 7.036 128.289 121.223 0.049 0.000 2.395 66 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 66 L C -1.972 174.878 176.870 -0.034 0.000 1.133 66 L CA -1.753 53.088 54.840 0.002 0.000 0.812 66 L CB 0.405 42.468 42.059 0.006 0.000 1.125 66 L HN 0.479 nan 8.230 nan 0.000 0.452 67 P HA 0.143 nan 4.420 nan 0.000 0.277 67 P C -1.046 176.137 177.300 -0.196 0.000 1.240 67 P CA -0.383 62.600 63.100 -0.195 0.000 0.798 67 P CB 0.304 31.802 31.700 -0.336 0.000 0.979 68 H N 0.128 119.193 119.070 -0.008 0.000 1.931 68 H HA -0.023 4.532 4.556 -0.000 0.000 0.301 68 H C 0.514 175.839 175.328 -0.005 0.000 0.787 68 H CA 0.799 56.841 56.048 -0.010 0.000 1.003 68 H CB -1.969 27.778 29.762 -0.025 0.000 1.514 68 H HN 0.926 nan 8.280 nan 0.000 0.265 69 G N 1.635 110.521 108.800 0.144 0.000 2.174 69 G HA2 0.157 4.117 3.960 -0.000 0.000 0.070 69 G HA3 0.157 4.117 3.960 -0.000 0.000 0.070 69 G C -0.945 173.992 174.900 0.063 0.000 1.120 69 G CA -0.464 44.694 45.100 0.097 0.000 1.194 69 G HN 0.637 nan 8.290 nan 0.000 0.435 70 R N 0.307 120.839 120.500 0.053 0.000 2.673 70 R HA 0.681 5.020 4.340 -0.000 0.000 0.281 70 R C -0.426 175.896 176.300 0.036 0.000 0.991 70 R CA 0.153 56.276 56.100 0.039 0.000 0.896 70 R CB 1.709 32.029 30.300 0.034 0.000 1.201 70 R HN 2.043 nan 8.270 nan 0.000 0.457 71 G N 0.334 109.154 108.800 0.034 0.000 2.376 71 G HA2 0.278 4.238 3.960 -0.000 0.000 0.302 71 G HA3 0.278 4.238 3.960 -0.000 0.000 0.302 71 G C -1.454 173.474 174.900 0.047 0.000 1.586 71 G CA -0.645 44.478 45.100 0.039 0.000 0.907 71 G HN 0.542 nan 8.290 nan 0.000 0.655 72 T N -1.147 113.440 114.554 0.055 0.000 3.293 72 T HA 0.547 4.897 4.350 -0.000 0.000 0.320 72 T C -1.236 173.513 174.700 0.081 0.000 0.995 72 T CA -0.639 61.499 62.100 0.063 0.000 1.041 72 T CB 1.650 70.540 68.868 0.036 0.000 1.058 72 T HN 1.464 nan 8.240 nan 0.000 0.453 73 L N 2.876 124.182 121.223 0.138 0.000 2.280 73 L HA 0.728 5.067 4.340 -0.000 0.000 0.287 73 L C -0.541 176.393 176.870 0.108 0.000 1.023 73 L CA 0.059 54.999 54.840 0.167 0.000 0.819 73 L CB 1.459 43.704 42.059 0.310 0.000 1.212 73 L HN 0.866 nan 8.230 nan 0.000 0.420 74 T N 5.399 119.980 114.554 0.045 0.000 2.772 74 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 74 T C -0.531 174.169 174.700 -0.001 0.000 0.994 74 T CA -0.438 61.651 62.100 -0.018 0.000 0.951 74 T CB 1.038 69.893 68.868 -0.022 0.000 0.933 74 T HN 0.472 nan 8.240 nan 0.000 0.447 75 V N 2.572 122.466 119.914 -0.032 0.000 2.628 75 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 75 V C -2.855 173.214 176.094 -0.043 0.000 1.045 75 V CA -3.394 58.904 62.300 -0.003 0.000 0.905 75 V CB 1.324 33.188 31.823 0.068 0.000 0.997 75 V HN 0.493 nan 8.190 nan 0.000 0.436 76 P HA 0.273 nan 4.420 nan 0.000 0.271 76 P C 0.307 177.603 177.300 -0.006 0.000 1.216 76 P CA 0.405 63.499 63.100 -0.010 0.000 0.776 76 P CB 0.544 32.234 31.700 -0.016 0.000 0.881 77 G N 3.098 111.897 108.800 -0.002 0.000 2.338 77 G HA2 0.394 4.354 3.960 -0.000 0.000 0.295 77 G HA3 0.394 4.354 3.960 -0.000 0.000 0.295 77 G C -2.429 172.463 174.900 -0.013 0.000 1.132 77 G CA -1.157 43.942 45.100 -0.003 0.000 0.922 77 G HN 0.305 nan 8.290 nan 0.000 0.427 78 P HA 0.260 nan 4.420 nan 0.000 0.268 78 P C -0.420 176.873 177.300 -0.013 0.000 1.485 78 P CA 0.197 63.290 63.100 -0.012 0.000 1.102 78 P CB 0.787 32.482 31.700 -0.008 0.000 1.501 79 E N 0.960 121.148 120.200 -0.021 0.000 2.392 79 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 79 E C -1.186 175.396 176.600 -0.031 0.000 0.964 79 E CA -0.541 55.846 56.400 -0.022 0.000 0.777 79 E CB 2.423 32.110 29.700 -0.022 0.000 1.249 79 E HN 0.097 nan 8.360 nan 0.000 0.449 80 S N 0.835 116.518 115.700 -0.028 0.000 2.541 80 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 80 S C -1.184 173.396 174.600 -0.033 0.000 1.133 80 S CA -1.054 57.126 58.200 -0.034 0.000 0.876 80 S CB 1.574 64.758 63.200 -0.026 0.000 1.105 80 S HN 0.413 nan 8.310 nan 0.000 0.470 81 E N 0.499 120.672 120.200 -0.046 0.000 2.109 81 E HA 0.387 4.737 4.350 -0.000 0.000 0.278 81 E C -0.399 176.175 176.600 -0.042 0.000 0.954 81 E CA -0.529 55.842 56.400 -0.048 0.000 0.779 81 E CB 1.370 31.022 29.700 -0.080 0.000 1.093 81 E HN 0.589 nan 8.360 nan 0.000 0.401 82 D N 3.120 123.505 120.400 -0.024 0.000 2.323 82 D HA -0.082 4.557 4.640 -0.000 0.000 0.218 82 D C 0.282 176.573 176.300 -0.015 0.000 0.973 82 D CA -0.081 53.909 54.000 -0.016 0.000 0.890 82 D CB 0.375 41.172 40.800 -0.004 0.000 1.011 82 D HN 0.437 nan 8.370 nan 0.000 0.499 83 R N 1.675 122.171 120.500 -0.007 0.000 2.770 83 R HA 0.040 4.380 4.340 -0.000 0.000 0.361 83 R C -2.287 174.001 176.300 -0.020 0.000 0.860 83 R CA -0.536 55.572 56.100 0.013 0.000 1.071 83 R CB -1.042 29.284 30.300 0.043 0.000 0.907 83 R HN 0.111 nan 8.270 nan 0.000 0.403 84 P HA 0.210 nan 4.420 nan 0.000 0.281 84 P C -0.536 176.732 177.300 -0.053 0.000 1.252 84 P CA -0.592 62.498 63.100 -0.017 0.000 0.778 84 P CB 0.586 32.295 31.700 0.014 0.000 0.895 85 I N 2.452 122.985 120.570 -0.061 0.000 2.347 85 I HA 0.205 4.374 4.170 -0.000 0.000 0.294 85 I C 0.926 177.033 176.117 -0.018 0.000 1.090 85 I CA -0.009 61.249 61.300 -0.070 0.000 1.314 85 I CB 0.162 38.119 38.000 -0.071 0.000 1.423 85 I HN 0.365 nan 8.210 nan 0.000 0.503 86 A N 7.769 130.583 122.820 -0.011 0.000 3.026 86 A HA 0.457 4.776 4.320 -0.000 0.000 0.272 86 A C -0.294 177.303 177.584 0.022 0.000 1.782 86 A CA -0.014 52.030 52.037 0.012 0.000 1.451 86 A CB -0.810 18.201 19.000 0.019 0.000 1.081 86 A HN 0.501 nan 8.150 nan 0.000 0.611 87 L N 1.469 122.717 121.223 0.041 0.000 2.457 87 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 87 L C 0.223 177.135 176.870 0.070 0.000 0.979 87 L CA -0.069 54.816 54.840 0.076 0.000 0.857 87 L CB 1.490 43.627 42.059 0.129 0.000 1.213 87 L HN 0.483 nan 8.230 nan 0.000 0.418 88 A N 4.861 127.692 122.820 0.019 0.000 2.363 88 A HA 0.709 5.029 4.320 -0.000 0.000 0.270 88 A C 0.028 177.551 177.584 -0.102 0.000 1.121 88 A CA -0.603 51.416 52.037 -0.031 0.000 0.800 88 A CB 0.293 19.279 19.000 -0.024 0.000 1.052 88 A HN 0.594 nan 8.150 nan 0.000 0.493 89 R N 2.295 122.657 120.500 -0.230 0.000 2.357 89 R HA 0.366 4.706 4.340 -0.000 0.000 0.296 89 R C -0.986 175.203 176.300 -0.184 0.000 1.052 89 R CA -0.196 55.649 56.100 -0.425 0.000 0.988 89 R CB -0.417 29.445 30.300 -0.731 0.000 1.025 89 R HN 0.505 nan 8.270 nan 0.000 0.469 90 T N 1.699 116.194 114.554 -0.098 0.000 2.851 90 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 90 T C 0.393 175.086 174.700 -0.011 0.000 0.977 90 T CA -0.056 62.049 62.100 0.007 0.000 1.126 90 T CB 1.342 70.273 68.868 0.106 0.000 0.916 90 T HN 0.746 nan 8.240 nan 0.000 0.529 91 A N 3.081 125.876 122.820 -0.043 0.000 3.907 91 A HA 0.905 5.224 4.320 -0.000 0.000 0.166 91 A C 0.947 178.419 177.584 -0.187 0.000 0.948 91 A CA -0.045 51.923 52.037 -0.115 0.000 1.077 91 A CB 0.082 19.019 19.000 -0.105 0.000 1.553 91 A HN 0.923 nan 8.150 nan 0.000 0.740 92 V N -1.250 118.555 119.914 -0.183 0.000 0.670 92 V HA -0.274 3.846 4.120 -0.000 0.000 0.092 92 V C 0.909 176.806 176.094 -0.327 0.000 1.088 92 V CA 1.950 64.134 62.300 -0.193 0.000 3.165 92 V CB -1.976 29.767 31.823 -0.133 0.000 0.357 92 V HN 1.087 nan 8.190 nan 0.000 0.335 93 S N 1.564 116.915 115.700 -0.581 0.000 3.065 93 S HA 0.282 4.752 4.470 -0.000 0.000 0.311 93 S C 0.074 174.152 174.600 -0.870 0.000 1.204 93 S CA -0.055 57.730 58.200 -0.692 0.000 1.040 93 S CB 0.466 63.224 63.200 -0.736 0.000 1.436 93 S HN 0.579 nan 8.310 nan 0.000 0.532 94 E N 2.490 122.450 120.200 -0.400 0.000 2.847 94 E HA 0.156 4.506 4.350 -0.000 0.000 0.290 94 E C 1.063 177.612 176.600 -0.084 0.000 1.103 94 E CA 0.120 56.387 56.400 -0.221 0.000 1.173 94 E CB -0.810 28.821 29.700 -0.116 0.000 1.045 94 E HN 0.789 nan 8.360 nan 0.000 0.461 95 G N 1.089 109.889 108.800 0.001 0.000 5.310 95 G HA2 0.031 3.991 3.960 -0.000 0.000 0.203 95 G HA3 0.031 3.991 3.960 -0.000 0.000 0.203 95 G C -0.525 174.645 174.900 0.450 0.000 0.800 95 G CA -0.575 44.648 45.100 0.205 0.000 0.754 95 G HN 0.086 nan 8.290 nan 0.000 0.308 96 F N 0.889 120.879 119.950 0.067 0.000 2.411 96 F HA 0.597 5.124 4.527 -0.000 0.000 0.324 96 F C -1.704 174.168 175.800 0.120 0.000 1.086 96 F CA -3.227 54.812 58.000 0.065 0.000 1.028 96 F CB 0.291 39.310 39.000 0.032 0.000 1.284 96 F HN -0.176 nan 8.300 nan 0.000 0.501 97 P HA -0.072 nan 4.420 nan 0.000 0.259 97 P C -0.727 176.711 177.300 0.230 0.000 1.163 97 P CA 0.648 63.851 63.100 0.171 0.000 0.760 97 P CB -0.039 31.698 31.700 0.061 0.000 0.762 98 H N 1.826 120.930 119.070 0.058 0.000 2.652 98 H HA 0.389 4.945 4.556 -0.000 0.000 0.298 98 H C 0.417 175.767 175.328 0.036 0.000 1.076 98 H CA -0.836 55.239 56.048 0.045 0.000 1.360 98 H CB 1.060 30.839 29.762 0.028 0.000 1.421 98 H HN 0.470 nan 8.280 nan 0.000 0.464 99 A N 6.007 128.876 122.820 0.083 0.000 2.351 99 A HA 0.325 4.645 4.320 -0.000 0.000 0.257 99 A C -2.344 175.269 177.584 0.048 0.000 1.087 99 A CA -1.396 50.675 52.037 0.057 0.000 0.798 99 A CB 0.186 19.203 19.000 0.028 0.000 1.033 99 A HN 0.450 nan 8.150 nan 0.000 0.488 100 P HA 0.298 nan 4.420 nan 0.000 0.290 100 P C -0.322 176.974 177.300 -0.006 0.000 1.276 100 P CA -0.155 62.950 63.100 0.008 0.000 0.808 100 P CB 1.105 32.792 31.700 -0.021 0.000 0.966 101 T N 0.545 115.098 114.554 -0.001 0.000 3.579 101 T HA 0.597 4.947 4.350 -0.000 0.000 0.328 101 T C 0.567 175.262 174.700 -0.008 0.000 1.481 101 T CA -0.181 61.917 62.100 -0.003 0.000 1.144 101 T CB -1.132 67.738 68.868 0.003 0.000 1.205 101 T HN 0.754 nan 8.240 nan 0.000 0.812 102 G N 2.095 110.883 108.800 -0.020 0.000 2.362 102 G HA2 0.006 3.966 3.960 -0.000 0.000 0.517 102 G HA3 0.006 3.966 3.960 -0.000 0.000 0.517 102 G C -1.344 173.526 174.900 -0.051 0.000 1.256 102 G CA -0.675 44.411 45.100 -0.023 0.000 1.027 102 G HN 0.732 nan 8.290 nan 0.000 0.491 103 D N 0.864 121.234 120.400 -0.049 0.000 2.336 103 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 103 D C -0.607 175.624 176.300 -0.115 0.000 1.213 103 D CA -1.536 52.406 54.000 -0.097 0.000 0.870 103 D CB 1.379 42.142 40.800 -0.061 0.000 1.076 103 D HN 0.062 nan 8.370 nan 0.000 0.483 104 P HA -0.201 nan 4.420 nan 0.000 0.216 104 P C 1.376 178.620 177.300 -0.093 0.000 1.150 104 P CA 0.888 63.853 63.100 -0.225 0.000 0.843 104 P CB 0.070 31.464 31.700 -0.509 0.000 0.787 105 M N -0.235 119.262 119.600 -0.172 0.000 2.065 105 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 105 M C 1.781 178.196 176.300 0.193 0.000 1.069 105 M CA 2.027 57.342 55.300 0.025 0.000 1.110 105 M CB -0.649 31.922 32.600 -0.049 0.000 1.328 105 M HN -0.257 nan 8.290 nan 0.000 0.405 106 K N -0.499 119.996 120.400 0.158 0.000 2.155 106 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 106 K C 1.318 178.047 176.600 0.215 0.000 1.052 106 K CA 1.314 57.711 56.287 0.184 0.000 0.948 106 K CB -0.232 32.332 32.500 0.106 0.000 0.728 106 K HN 0.384 nan 8.250 nan 0.000 0.448 107 D N 0.128 120.635 120.400 0.179 0.000 2.312 107 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 107 D C 0.627 177.122 176.300 0.324 0.000 0.964 107 D CA 0.744 54.867 54.000 0.205 0.000 0.877 107 D CB -0.122 40.729 40.800 0.085 0.000 0.924 107 D HN 0.314 nan 8.370 nan 0.000 0.515 108 G N 0.788 109.816 108.800 0.380 0.000 2.381 108 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.281 108 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.281 108 G C -0.253 174.699 174.900 0.086 0.000 0.984 108 G CA 0.331 45.696 45.100 0.441 0.000 1.339 108 G HN 0.336 nan 8.290 nan 0.000 0.485 109 V N 0.781 120.762 119.914 0.112 0.000 3.049 109 V HA 0.924 5.044 4.120 -0.000 0.000 0.309 109 V C 1.118 177.299 176.094 0.146 0.000 1.148 109 V CA 1.029 63.358 62.300 0.048 0.000 0.990 109 V CB 1.758 33.591 31.823 0.017 0.000 1.039 109 V HN 2.594 nan 8.190 nan 0.000 0.430 110 G N 6.141 114.991 108.800 0.084 0.000 2.509 110 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.259 110 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.259 110 G C -1.484 173.428 174.900 0.020 0.000 1.169 110 G CA 0.204 45.356 45.100 0.087 0.000 0.953 110 G HN 0.710 nan 8.290 nan 0.000 0.563 111 P HA 0.091 nan 4.420 nan 0.000 0.228 111 P C 1.297 178.570 177.300 -0.047 0.000 1.151 111 P CA 2.250 65.272 63.100 -0.130 0.000 0.770 111 P CB -0.225 31.295 31.700 -0.299 0.000 0.786 112 A N -0.515 122.354 122.820 0.082 0.000 2.275 112 A HA 0.169 4.489 4.320 -0.000 0.000 0.212 112 A C 1.025 178.723 177.584 0.190 0.000 1.201 112 A CA -0.042 52.088 52.037 0.154 0.000 0.843 112 A CB -0.588 18.576 19.000 0.272 0.000 0.873 112 A HN 0.122 nan 8.150 nan 0.000 0.492 113 S N 1.274 117.038 115.700 0.107 0.000 2.525 113 S HA 0.265 4.735 4.470 -0.000 0.000 0.285 113 S C -0.052 174.626 174.600 0.131 0.000 1.283 113 S CA -0.183 58.044 58.200 0.045 0.000 1.072 113 S CB -0.175 62.992 63.200 -0.055 0.000 0.867 113 S HN 0.627 nan 8.310 nan 0.000 0.492 114 W N 2.430 123.756 121.300 0.043 0.000 2.353 114 W HA 0.796 5.456 4.660 -0.000 0.000 0.377 114 W C -1.335 175.199 176.519 0.024 0.000 1.375 114 W CA -1.116 56.252 57.345 0.037 0.000 1.503 114 W CB 0.228 29.714 29.460 0.043 0.000 1.345 114 W HN 0.313 nan 8.180 nan 0.000 0.683 115 V N 1.863 121.923 119.914 0.245 0.000 2.789 115 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 115 V C -0.153 176.136 176.094 0.325 0.000 1.073 115 V CA -1.246 61.107 62.300 0.087 0.000 0.921 115 V CB 1.389 33.242 31.823 0.051 0.000 1.009 115 V HN 0.886 nan 8.190 nan 0.000 0.426 116 A N 4.903 127.863 122.820 0.233 0.000 2.544 116 A HA 0.474 4.794 4.320 -0.000 0.000 0.301 116 A C 0.462 178.126 177.584 0.134 0.000 1.368 116 A CA 0.139 52.327 52.037 0.252 0.000 1.045 116 A CB -0.323 18.799 19.000 0.204 0.000 1.129 116 A HN 0.869 nan 8.150 nan 0.000 0.540 117 R N 1.500 122.075 120.500 0.126 0.000 2.465 117 R HA 0.430 4.770 4.340 -0.000 0.000 0.198 117 R C 0.164 176.502 176.300 0.063 0.000 1.188 117 R CA -0.632 55.515 56.100 0.078 0.000 1.080 117 R CB 0.378 30.725 30.300 0.078 0.000 1.862 117 R HN 0.737 nan 8.270 nan 0.000 0.517 118 R N 0.299 120.828 120.500 0.048 0.000 2.490 118 R HA 0.064 4.404 4.340 -0.000 0.000 0.278 118 R C -0.751 175.570 176.300 0.036 0.000 1.069 118 R CA -0.106 56.018 56.100 0.040 0.000 1.080 118 R CB 0.694 31.014 30.300 0.035 0.000 1.030 118 R HN 0.427 nan 8.270 nan 0.000 0.491 119 D N 2.840 123.257 120.400 0.028 0.000 2.943 119 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 119 D C -1.051 175.259 176.300 0.017 0.000 1.231 119 D CA 0.086 54.096 54.000 0.015 0.000 0.979 119 D CB -0.118 40.687 40.800 0.008 0.000 1.053 119 D HN 0.209 nan 8.370 nan 0.000 0.504 120 L N 1.525 122.762 121.223 0.024 0.000 2.434 120 L HA 0.545 4.885 4.340 -0.000 0.000 0.260 120 L C -2.372 174.520 176.870 0.038 0.000 0.983 120 L CA -2.156 52.703 54.840 0.031 0.000 0.820 120 L CB 2.905 44.986 42.059 0.037 0.000 1.361 120 L HN 0.016 nan 8.230 nan 0.000 0.410 121 P HA 0.084 nan 4.420 nan 0.000 0.277 121 P C -1.146 176.197 177.300 0.073 0.000 1.240 121 P CA -0.342 62.794 63.100 0.061 0.000 0.798 121 P CB 1.043 32.784 31.700 0.068 0.000 0.979 122 E N 1.909 122.157 120.200 0.080 0.000 2.259 122 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 122 E C -0.809 175.857 176.600 0.110 0.000 1.037 122 E CA -0.529 55.923 56.400 0.086 0.000 0.854 122 E CB 0.271 30.015 29.700 0.074 0.000 1.051 122 E HN 0.267 nan 8.360 nan 0.000 0.409 123 L N 4.835 126.150 121.223 0.152 0.000 2.313 123 L HA 0.246 4.586 4.340 -0.000 0.000 0.283 123 L C 0.210 177.215 176.870 0.225 0.000 1.013 123 L CA -0.791 54.153 54.840 0.173 0.000 0.816 123 L CB 0.581 42.724 42.059 0.140 0.000 1.236 123 L HN 0.697 nan 8.230 nan 0.000 0.419 124 D N 1.447 121.946 120.400 0.165 0.000 2.325 124 D HA 0.070 4.709 4.640 -0.000 0.000 0.237 124 D C 1.493 177.905 176.300 0.188 0.000 1.328 124 D CA 0.259 54.344 54.000 0.142 0.000 0.918 124 D CB 0.558 41.438 40.800 0.133 0.000 1.156 124 D HN 0.642 nan 8.370 nan 0.000 0.485 125 G N -0.766 108.041 108.800 0.010 0.000 2.656 125 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.223 125 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.223 125 G C 0.188 175.039 174.900 -0.081 0.000 1.130 125 G CA 1.763 46.792 45.100 -0.118 0.000 0.758 125 G HN 0.819 nan 8.290 nan 0.000 0.608 126 H N -1.185 117.905 119.070 0.034 0.000 2.595 126 H HA 0.550 5.106 4.556 -0.000 0.000 0.313 126 H C 0.840 175.892 175.328 -0.460 0.000 1.023 126 H CA -1.170 54.786 56.048 -0.153 0.000 1.218 126 H CB 0.779 30.453 29.762 -0.147 0.000 1.403 126 H HN 0.140 nan 8.280 nan 0.000 0.477 127 G N 3.789 112.183 108.800 -0.675 0.000 2.372 127 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.298 127 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.298 127 G C -0.555 174.029 174.900 -0.525 0.000 0.545 127 G CA 0.590 45.153 45.100 -0.896 0.000 1.919 127 G HN 0.670 nan 8.290 nan 0.000 0.462 128 H N -0.044 118.991 119.070 -0.060 0.000 2.974 128 H HA 0.195 4.751 4.556 -0.000 0.000 0.366 128 H C -0.009 175.333 175.328 0.023 0.000 1.155 128 H CA -1.455 54.584 56.048 -0.013 0.000 1.186 128 H CB 0.975 30.740 29.762 0.005 0.000 1.799 128 H HN 0.237 nan 8.280 nan 0.000 0.541 129 N N 1.594 120.383 118.700 0.148 0.000 2.223 129 N HA -0.110 4.630 4.740 -0.000 0.000 0.271 129 N C 1.385 176.954 175.510 0.097 0.000 1.315 129 N CA 0.359 53.470 53.050 0.101 0.000 0.835 129 N CB 1.040 39.566 38.487 0.064 0.000 1.066 129 N HN 0.587 nan 8.380 nan 0.000 0.486 130 K N 2.392 122.856 120.400 0.106 0.000 2.057 130 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 130 K C -0.036 176.620 176.600 0.093 0.000 1.050 130 K CA 0.954 57.301 56.287 0.100 0.000 0.935 130 K CB 0.179 32.742 32.500 0.105 0.000 0.715 130 K HN 0.544 nan 8.250 nan 0.000 0.439 131 I N 2.426 123.077 120.570 0.134 0.000 2.389 131 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 131 I C -0.565 175.657 176.117 0.175 0.000 0.999 131 I CA -0.875 60.543 61.300 0.196 0.000 1.129 131 I CB 1.742 39.949 38.000 0.345 0.000 1.288 131 I HN 0.049 nan 8.210 nan 0.000 0.444 132 K N 7.742 128.161 120.400 0.032 0.000 2.533 132 K HA 0.641 4.961 4.320 -0.000 0.000 0.272 132 K C -3.325 173.005 176.600 -0.449 0.000 0.985 132 K CA -1.713 54.456 56.287 -0.196 0.000 0.876 132 K CB 2.603 34.985 32.500 -0.196 0.000 1.452 132 K HN 0.094 nan 8.250 nan 0.000 0.439 133 P HA 0.092 nan 4.420 nan 0.000 0.274 133 P C 0.675 177.710 177.300 -0.440 0.000 1.246 133 P CA -0.341 62.176 63.100 -0.970 0.000 0.795 133 P CB 0.751 31.662 31.700 -1.316 0.000 1.006 134 M N 1.005 120.450 119.600 -0.258 0.000 2.279 134 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 134 M C 1.828 178.072 176.300 -0.093 0.000 1.062 134 M CA 1.756 56.993 55.300 -0.105 0.000 1.099 134 M CB -0.300 32.320 32.600 0.032 0.000 1.394 134 M HN 0.262 nan 8.290 nan 0.000 0.426 135 K N -0.035 120.282 120.400 -0.139 0.000 2.074 135 K HA -0.146 4.173 4.320 -0.000 0.000 0.209 135 K C 1.507 178.034 176.600 -0.122 0.000 1.048 135 K CA 1.545 57.765 56.287 -0.112 0.000 0.926 135 K CB -0.316 32.105 32.500 -0.133 0.000 0.713 135 K HN 0.394 nan 8.250 nan 0.000 0.444 136 A N 0.631 123.340 122.820 -0.186 0.000 2.302 136 A HA 0.309 4.628 4.320 -0.000 0.000 0.219 136 A C 0.385 177.876 177.584 -0.155 0.000 1.243 136 A CA 0.018 51.953 52.037 -0.170 0.000 0.856 136 A CB 0.045 18.915 19.000 -0.218 0.000 0.893 136 A HN 0.225 nan 8.150 nan 0.000 0.491 137 A N 0.258 123.000 122.820 -0.130 0.000 2.273 137 A HA 0.650 4.969 4.320 -0.000 0.000 0.315 137 A C 0.566 178.201 177.584 0.086 0.000 1.256 137 A CA 0.018 51.986 52.037 -0.116 0.000 0.851 137 A CB 0.239 19.041 19.000 -0.330 0.000 1.172 137 A HN 1.202 nan 8.150 nan 0.000 0.508 138 A N 2.400 125.284 122.820 0.106 0.000 2.701 138 A HA 0.427 4.747 4.320 -0.000 0.000 0.290 138 A C 1.563 179.261 177.584 0.190 0.000 1.534 138 A CA 0.879 52.992 52.037 0.126 0.000 1.137 138 A CB -1.443 17.611 19.000 0.091 0.000 1.032 138 A HN 2.669 nan 8.150 nan 0.000 0.580 139 G N 0.885 109.770 108.800 0.142 0.000 2.147 139 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 139 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 139 G C -0.130 174.848 174.900 0.131 0.000 1.005 139 G CA 0.132 45.293 45.100 0.102 0.000 0.713 139 G HN 0.622 nan 8.290 nan 0.000 0.515 140 F N 1.030 121.002 119.950 0.036 0.000 2.421 140 F HA 0.655 5.182 4.527 -0.000 0.000 0.358 140 F C 0.648 176.519 175.800 0.120 0.000 1.115 140 F CA -0.115 57.918 58.000 0.054 0.000 1.160 140 F CB 1.024 40.044 39.000 0.033 0.000 1.123 140 F HN 0.321 nan 8.300 nan 0.000 0.508 141 H N 1.193 120.304 119.070 0.068 0.000 3.085 141 H HA 0.364 4.920 4.556 -0.000 0.000 0.356 141 H C -1.122 174.225 175.328 0.031 0.000 1.178 141 H CA -0.830 55.259 56.048 0.069 0.000 1.214 141 H CB 1.397 31.184 29.762 0.042 0.000 1.881 141 H HN 0.237 nan 8.280 nan 0.000 0.538 142 V N 4.127 123.661 119.914 -0.632 0.000 3.014 142 V HA -0.159 3.961 4.120 -0.000 0.000 0.287 142 V C 0.988 176.888 176.094 -0.323 0.000 1.114 142 V CA 1.866 63.836 62.300 -0.550 0.000 1.259 142 V CB -0.586 30.783 31.823 -0.757 0.000 0.794 142 V HN 0.861 nan 8.190 nan 0.000 0.438 143 S N 2.375 117.991 115.700 -0.140 0.000 2.540 143 S HA 0.666 5.136 4.470 -0.000 0.000 0.218 143 S C 0.373 174.947 174.600 -0.044 0.000 0.977 143 S CA 0.222 58.382 58.200 -0.067 0.000 0.918 143 S CB 0.588 63.756 63.200 -0.054 0.000 0.806 143 S HN 1.614 nan 8.310 nan 0.000 0.496 144 A N -0.272 122.520 122.820 -0.048 0.000 2.586 144 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 144 A C 0.102 177.672 177.584 -0.023 0.000 1.040 144 A CA -0.166 51.856 52.037 -0.025 0.000 0.701 144 A CB 0.320 19.310 19.000 -0.017 0.000 1.277 144 A HN 1.751 nan 8.150 nan 0.000 0.413 145 G N 0.483 109.278 108.800 -0.010 0.000 2.663 145 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 145 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 145 G C -0.688 174.213 174.900 0.001 0.000 1.288 145 G CA -0.322 44.777 45.100 -0.003 0.000 0.836 145 G HN 1.175 nan 8.290 nan 0.000 0.584 146 K N 0.483 120.890 120.400 0.011 0.000 2.489 146 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 146 K C 0.679 177.291 176.600 0.020 0.000 1.000 146 K CA -0.119 56.180 56.287 0.020 0.000 1.012 146 K CB 0.382 32.898 32.500 0.027 0.000 0.903 146 K HN 0.607 nan 8.250 nan 0.000 0.485 147 N N 3.682 122.401 118.700 0.032 0.000 2.401 147 N HA 0.129 4.869 4.740 -0.000 0.000 0.255 147 N C -2.065 173.480 175.510 0.057 0.000 1.110 147 N CA -2.053 51.022 53.050 0.041 0.000 0.949 147 N CB 0.949 39.489 38.487 0.089 0.000 1.110 147 N HN 0.252 nan 8.380 nan 0.000 0.490 148 P HA 0.046 nan 4.420 nan 0.000 0.226 148 P C 0.033 177.378 177.300 0.074 0.000 1.153 148 P CA 0.699 63.838 63.100 0.066 0.000 0.777 148 P CB 0.196 31.939 31.700 0.073 0.000 0.794 149 I N -0.112 120.509 120.570 0.085 0.000 2.533 149 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 149 I C 1.545 177.701 176.117 0.065 0.000 1.109 149 I CA 0.750 62.100 61.300 0.084 0.000 1.412 149 I CB -0.286 37.773 38.000 0.099 0.000 1.396 149 I HN 0.180 nan 8.210 nan 0.000 0.543 150 G N 5.130 113.962 108.800 0.054 0.000 2.194 150 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 150 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 150 G C 0.087 175.007 174.900 0.034 0.000 0.987 150 G CA -0.648 44.475 45.100 0.039 0.000 0.635 150 G HN 0.381 nan 8.290 nan 0.000 0.520 151 L N 1.530 122.777 121.223 0.040 0.000 2.417 151 L HA 0.420 4.760 4.340 -0.000 0.000 0.268 151 L C -1.597 175.289 176.870 0.026 0.000 1.158 151 L CA -1.797 53.065 54.840 0.036 0.000 0.819 151 L CB 0.251 42.338 42.059 0.046 0.000 1.112 151 L HN -0.072 nan 8.230 nan 0.000 0.458 152 P HA 0.035 nan 4.420 nan 0.000 0.267 152 P C -0.699 176.607 177.300 0.010 0.000 1.200 152 P CA -0.067 63.036 63.100 0.005 0.000 0.772 152 P CB 0.543 32.249 31.700 0.009 0.000 0.855 153 V N 5.083 124.979 119.914 -0.030 0.000 2.357 153 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 153 V C 0.265 176.328 176.094 -0.053 0.000 1.018 153 V CA -0.487 61.797 62.300 -0.026 0.000 0.841 153 V CB 1.038 32.809 31.823 -0.086 0.000 0.991 153 V HN 0.473 nan 8.190 nan 0.000 0.437 154 R N 3.670 124.205 120.500 0.058 0.000 2.494 154 R HA 0.660 4.999 4.340 -0.000 0.000 0.305 154 R C 0.228 176.593 176.300 0.109 0.000 0.959 154 R CA -0.492 55.669 56.100 0.100 0.000 0.864 154 R CB 1.886 32.303 30.300 0.194 0.000 1.159 154 R HN 0.736 nan 8.270 nan 0.000 0.446 155 G N 0.076 108.973 108.800 0.161 0.000 2.543 155 G HA2 0.219 4.179 3.960 -0.000 0.000 0.290 155 G HA3 0.219 4.179 3.960 -0.000 0.000 0.290 155 G C 1.155 176.076 174.900 0.034 0.000 1.310 155 G CA -0.346 44.847 45.100 0.155 0.000 1.025 155 G HN 0.839 nan 8.290 nan 0.000 0.502 156 C N -0.547 118.759 119.300 0.009 0.000 2.429 156 C HA 0.009 4.468 4.460 -0.000 0.000 0.277 156 C C 0.920 176.005 174.990 0.158 0.000 1.262 156 C CA 0.596 59.688 59.018 0.124 0.000 1.733 156 C CB -1.082 26.698 27.740 0.066 0.000 2.010 156 C HN 0.640 nan 8.230 nan 0.000 0.483 157 D N 2.498 122.966 120.400 0.113 0.000 2.371 157 D HA 0.182 4.822 4.640 -0.000 0.000 0.256 157 D C -0.226 176.145 176.300 0.118 0.000 1.193 157 D CA -0.248 53.811 54.000 0.098 0.000 0.881 157 D CB 0.380 41.227 40.800 0.078 0.000 1.143 157 D HN 0.523 nan 8.370 nan 0.000 0.473 158 L N 2.268 123.557 121.223 0.110 0.000 2.449 158 L HA 0.066 4.405 4.340 -0.000 0.000 0.266 158 L C 0.635 177.555 176.870 0.083 0.000 1.321 158 L CA 0.641 55.550 54.840 0.115 0.000 1.194 158 L CB -0.702 41.404 42.059 0.078 0.000 1.384 158 L HN 0.260 nan 8.230 nan 0.000 0.438 159 E N 1.901 122.152 120.200 0.086 0.000 2.308 159 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 159 E C -0.668 175.950 176.600 0.029 0.000 0.890 159 E CA -0.617 55.813 56.400 0.051 0.000 0.754 159 E CB 2.708 32.437 29.700 0.048 0.000 1.207 159 E HN 0.178 nan 8.360 nan 0.000 0.426 160 I N 1.360 121.924 120.570 -0.009 0.000 2.428 160 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 160 I C 0.883 176.922 176.117 -0.131 0.000 1.019 160 I CA -0.191 61.071 61.300 -0.064 0.000 1.351 160 I CB 1.309 39.284 38.000 -0.042 0.000 1.412 160 I HN 0.551 nan 8.210 nan 0.000 0.513 161 A N 4.427 127.077 122.820 -0.284 0.000 2.609 161 A HA 0.738 5.058 4.320 -0.000 0.000 0.286 161 A C 0.464 177.798 177.584 -0.417 0.000 1.138 161 A CA 0.243 52.032 52.037 -0.413 0.000 0.960 161 A CB 0.136 18.654 19.000 -0.802 0.000 1.208 161 A HN 0.990 nan 8.150 nan 0.000 0.541 162 G N -0.442 108.195 108.800 -0.272 0.000 2.368 162 G HA2 0.380 4.340 3.960 -0.000 0.000 0.269 162 G HA3 0.380 4.340 3.960 -0.000 0.000 0.269 162 G C -1.431 173.400 174.900 -0.115 0.000 1.291 162 G CA -0.123 44.869 45.100 -0.180 0.000 0.903 162 G HN 0.456 nan 8.290 nan 0.000 0.483 163 K N -0.637 119.723 120.400 -0.067 0.000 2.551 163 K HA 0.609 4.929 4.320 -0.000 0.000 0.269 163 K C -0.962 175.643 176.600 0.009 0.000 0.949 163 K CA -0.693 55.581 56.287 -0.022 0.000 0.849 163 K CB 2.521 35.015 32.500 -0.010 0.000 1.411 163 K HN 0.519 nan 8.250 nan 0.000 0.432 164 V N 3.369 123.303 119.914 0.034 0.000 2.530 164 V HA 0.097 4.217 4.120 -0.000 0.000 0.282 164 V C 0.903 177.038 176.094 0.068 0.000 1.048 164 V CA -0.204 62.136 62.300 0.066 0.000 0.997 164 V CB 1.250 33.121 31.823 0.080 0.000 0.987 164 V HN 0.700 nan 8.190 nan 0.000 0.477 165 V N 2.481 122.447 119.914 0.087 0.000 3.013 165 V HA 0.244 4.364 4.120 -0.000 0.000 0.238 165 V C 0.237 176.391 176.094 0.100 0.000 1.161 165 V CA 0.965 63.314 62.300 0.081 0.000 1.170 165 V CB 0.873 32.741 31.823 0.075 0.000 0.917 165 V HN 0.991 nan 8.190 nan 0.000 0.478 166 D N -2.043 118.447 120.400 0.150 0.000 2.596 166 D HA 0.498 5.138 4.640 -0.000 0.000 0.262 166 D C -1.261 175.183 176.300 0.241 0.000 1.210 166 D CA -0.380 53.712 54.000 0.153 0.000 0.873 166 D CB 2.085 42.941 40.800 0.093 0.000 1.408 166 D HN 0.015 nan 8.370 nan 0.000 0.441 167 I N 1.067 121.765 120.570 0.213 0.000 2.460 167 I HA 0.411 4.581 4.170 -0.000 0.000 0.298 167 I C -0.769 175.538 176.117 0.316 0.000 0.989 167 I CA -0.744 60.718 61.300 0.269 0.000 1.173 167 I CB 1.442 39.545 38.000 0.171 0.000 1.338 167 I HN 0.232 nan 8.210 nan 0.000 0.456 168 W N 5.913 127.286 121.300 0.121 0.000 2.478 168 W HA 0.591 5.251 4.660 -0.000 0.000 0.318 168 W C -0.570 176.016 176.519 0.112 0.000 1.062 168 W CA -0.707 56.703 57.345 0.108 0.000 1.210 168 W CB 1.667 31.224 29.460 0.162 0.000 1.325 168 W HN 0.123 nan 8.180 nan 0.000 0.496 169 V N 0.349 120.375 119.914 0.187 0.000 2.715 169 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 169 V C -0.301 175.839 176.094 0.076 0.000 1.054 169 V CA -1.063 61.305 62.300 0.113 0.000 0.928 169 V CB 1.940 33.772 31.823 0.015 0.000 1.007 169 V HN 0.538 nan 8.190 nan 0.000 0.437 170 D N 2.262 122.726 120.400 0.107 0.000 2.348 170 D HA 0.291 4.931 4.640 -0.000 0.000 0.253 170 D C 0.840 177.175 176.300 0.059 0.000 1.161 170 D CA 0.085 54.141 54.000 0.093 0.000 0.876 170 D CB 1.569 42.428 40.800 0.098 0.000 1.160 170 D HN 0.613 nan 8.370 nan 0.000 0.459 171 I N 5.255 125.830 120.570 0.009 0.000 2.188 171 I HA -0.095 4.075 4.170 -0.000 0.000 0.237 171 I C -0.803 175.422 176.117 0.181 0.000 1.073 171 I CA 0.173 61.502 61.300 0.047 0.000 1.359 171 I CB -1.100 36.884 38.000 -0.026 0.000 1.083 171 I HN 0.387 nan 8.210 nan 0.000 0.412 172 P HA -0.219 nan 4.420 nan 0.000 0.215 172 P C 0.550 177.921 177.300 0.117 0.000 1.163 172 P CA 1.473 64.651 63.100 0.129 0.000 0.894 172 P CB 0.005 31.760 31.700 0.091 0.000 0.791 173 E N 0.459 120.720 120.200 0.102 0.000 2.103 173 E HA 0.075 4.425 4.350 -0.000 0.000 0.254 173 E C -0.534 176.135 176.600 0.115 0.000 0.940 173 E CA -0.273 56.176 56.400 0.083 0.000 0.771 173 E CB 0.044 29.777 29.700 0.055 0.000 1.153 173 E HN 0.262 nan 8.360 nan 0.000 0.428 174 Q N 3.747 123.637 119.800 0.150 0.000 2.282 174 Q HA 0.081 4.421 4.340 -0.000 0.000 0.276 174 Q C -0.099 176.002 176.000 0.168 0.000 1.198 174 Q CA 0.796 56.737 55.803 0.229 0.000 0.943 174 Q CB 0.340 29.198 28.738 0.201 0.000 1.275 174 Q HN 0.451 nan 8.270 nan 0.000 0.424 175 M N 1.014 120.715 119.600 0.168 0.000 2.465 175 M HA 0.465 4.945 4.480 -0.000 0.000 0.284 175 M C -1.656 174.709 176.300 0.109 0.000 1.212 175 M CA -0.538 54.827 55.300 0.109 0.000 0.910 175 M CB 1.907 34.546 32.600 0.066 0.000 1.725 175 M HN 0.530 nan 8.290 nan 0.000 0.477 176 A N 3.514 126.385 122.820 0.086 0.000 2.395 176 A HA 0.408 4.727 4.320 -0.000 0.000 0.286 176 A C 0.353 177.968 177.584 0.052 0.000 1.193 176 A CA -0.162 51.932 52.037 0.096 0.000 0.852 176 A CB 0.009 19.056 19.000 0.078 0.000 1.118 176 A HN 1.019 nan 8.150 nan 0.000 0.524 177 R N 1.412 121.956 120.500 0.072 0.000 2.175 177 R HA 0.243 4.583 4.340 -0.000 0.000 0.202 177 R C -0.751 175.376 176.300 -0.287 0.000 1.018 177 R CA 0.782 56.810 56.100 -0.120 0.000 1.029 177 R CB 0.315 30.553 30.300 -0.104 0.000 0.959 177 R HN 0.668 nan 8.270 nan 0.000 0.480 178 F N -0.110 119.892 119.950 0.086 0.000 2.613 178 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 178 F C -0.467 175.385 175.800 0.086 0.000 1.075 178 F CA -0.958 57.045 58.000 0.007 0.000 0.945 178 F CB 1.618 40.503 39.000 -0.192 0.000 1.310 178 F HN -0.297 nan 8.300 nan 0.000 0.467 179 L N 1.348 122.728 121.223 0.262 0.000 2.329 179 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 179 L C -0.598 176.385 176.870 0.189 0.000 1.014 179 L CA -0.696 54.282 54.840 0.230 0.000 0.814 179 L CB 2.033 44.191 42.059 0.165 0.000 1.257 179 L HN 0.609 nan 8.230 nan 0.000 0.424 180 E N 2.122 122.476 120.200 0.258 0.000 2.146 180 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 180 E C -1.497 175.195 176.600 0.154 0.000 0.989 180 E CA -0.525 56.005 56.400 0.217 0.000 0.799 180 E CB 1.737 31.698 29.700 0.434 0.000 1.088 180 E HN 0.269 nan 8.360 nan 0.000 0.397 181 V N 4.997 124.976 119.914 0.108 0.000 2.409 181 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 181 V C -0.280 175.841 176.094 0.045 0.000 1.020 181 V CA -0.672 61.675 62.300 0.078 0.000 0.848 181 V CB 1.635 33.520 31.823 0.103 0.000 0.990 181 V HN 0.717 nan 8.190 nan 0.000 0.430 182 E N 5.233 125.447 120.200 0.023 0.000 2.130 182 E HA 0.400 4.750 4.350 -0.000 0.000 0.284 182 E C -0.791 175.792 176.600 -0.029 0.000 1.018 182 E CA -0.476 55.929 56.400 0.008 0.000 0.817 182 E CB 0.808 30.515 29.700 0.011 0.000 1.078 182 E HN 0.571 nan 8.360 nan 0.000 0.396 183 L N 3.927 125.131 121.223 -0.031 0.000 2.436 183 L HA 0.170 4.510 4.340 -0.000 0.000 0.265 183 L C 0.698 177.540 176.870 -0.047 0.000 1.168 183 L CA -0.645 54.158 54.840 -0.062 0.000 0.815 183 L CB 0.371 42.410 42.059 -0.034 0.000 1.109 183 L HN 0.327 nan 8.230 nan 0.000 0.462 184 K N 3.836 124.201 120.400 -0.059 0.000 2.062 184 K HA 0.026 4.346 4.320 -0.000 0.000 0.251 184 K C -0.110 176.476 176.600 -0.025 0.000 1.113 184 K CA 0.391 56.654 56.287 -0.040 0.000 1.096 184 K CB -0.690 31.784 32.500 -0.043 0.000 1.099 184 K HN 0.810 nan 8.250 nan 0.000 0.350 185 D N 0.160 120.549 120.400 -0.018 0.000 4.437 185 D HA -0.094 4.546 4.640 -0.000 0.000 0.097 185 D C 0.632 176.926 176.300 -0.010 0.000 0.398 185 D CA 0.456 54.449 54.000 -0.012 0.000 0.575 185 D CB -1.369 39.425 40.800 -0.010 0.000 1.641 185 D HN 0.453 nan 8.370 nan 0.000 0.033 186 G N 0.227 109.022 108.800 -0.009 0.000 2.186 186 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.266 186 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.266 186 G C 0.322 175.221 174.900 -0.002 0.000 0.982 186 G CA 0.752 45.850 45.100 -0.004 0.000 0.670 186 G HN 0.671 nan 8.290 nan 0.000 0.533 187 S N 0.114 115.811 115.700 -0.005 0.000 2.523 187 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 187 S C 0.309 174.911 174.600 0.002 0.000 1.281 187 S CA 0.270 58.467 58.200 -0.005 0.000 1.050 187 S CB 1.729 64.922 63.200 -0.011 0.000 0.937 187 S HN 0.393 nan 8.310 nan 0.000 0.492 188 T N 3.928 118.486 114.554 0.007 0.000 2.823 188 T HA 0.458 4.808 4.350 -0.000 0.000 0.279 188 T C -0.541 174.159 174.700 0.001 0.000 0.998 188 T CA -0.837 61.276 62.100 0.021 0.000 0.994 188 T CB 0.342 69.240 68.868 0.049 0.000 0.960 188 T HN 0.335 nan 8.240 nan 0.000 0.448 189 R N 2.912 123.420 120.500 0.014 0.000 2.589 189 R HA 0.532 4.871 4.340 -0.000 0.000 0.293 189 R C -0.980 175.298 176.300 -0.036 0.000 0.963 189 R CA -0.971 55.123 56.100 -0.010 0.000 0.905 189 R CB 1.550 31.892 30.300 0.069 0.000 1.144 189 R HN 0.409 nan 8.270 nan 0.000 0.459 190 L N 2.534 123.668 121.223 -0.149 0.000 2.307 190 L HA 0.513 4.852 4.340 -0.000 0.000 0.282 190 L C -1.097 175.767 176.870 -0.009 0.000 1.051 190 L CA -0.651 54.038 54.840 -0.251 0.000 0.804 190 L CB 1.186 42.843 42.059 -0.670 0.000 1.197 190 L HN 0.460 nan 8.230 nan 0.000 0.431 191 L N 6.863 128.182 121.223 0.160 0.000 2.436 191 L HA 0.692 5.032 4.340 -0.000 0.000 0.268 191 L C -2.553 174.424 176.870 0.177 0.000 0.974 191 L CA -1.650 53.294 54.840 0.174 0.000 0.826 191 L CB 2.300 44.445 42.059 0.144 0.000 1.291 191 L HN 0.427 nan 8.230 nan 0.000 0.406 192 P HA 0.216 nan 4.420 nan 0.000 0.276 192 P C 0.745 177.953 177.300 -0.154 0.000 1.235 192 P CA -0.310 62.646 63.100 -0.239 0.000 0.772 192 P CB 0.647 32.225 31.700 -0.203 0.000 0.871 193 M N 2.033 121.517 119.600 -0.193 0.000 2.149 193 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 193 M C 1.092 177.352 176.300 -0.068 0.000 1.064 193 M CA 2.088 57.338 55.300 -0.084 0.000 1.102 193 M CB -0.752 31.805 32.600 -0.073 0.000 1.369 193 M HN 0.462 nan 8.290 nan 0.000 0.408 194 Q N -0.921 118.818 119.800 -0.101 0.000 2.557 194 Q HA 0.006 4.345 4.340 -0.000 0.000 0.217 194 Q C 1.037 177.005 176.000 -0.054 0.000 0.978 194 Q CA 0.743 56.503 55.803 -0.071 0.000 0.950 194 Q CB -0.022 28.666 28.738 -0.082 0.000 0.991 194 Q HN 0.372 nan 8.270 nan 0.000 0.533 195 M N -0.705 118.865 119.600 -0.049 0.000 2.306 195 M HA 0.223 4.703 4.480 -0.000 0.000 0.292 195 M C -0.101 176.188 176.300 -0.019 0.000 1.018 195 M CA -0.023 55.253 55.300 -0.039 0.000 1.007 195 M CB 0.530 33.100 32.600 -0.050 0.000 1.510 195 M HN 0.008 nan 8.290 nan 0.000 0.537 196 V N -1.124 118.791 119.914 0.002 0.000 2.960 196 V HA 0.788 4.908 4.120 -0.000 0.000 0.315 196 V C -0.772 175.351 176.094 0.048 0.000 1.087 196 V CA -0.923 61.395 62.300 0.030 0.000 0.982 196 V CB 2.745 34.600 31.823 0.052 0.000 1.039 196 V HN 0.080 nan 8.190 nan 0.000 0.437 197 K N 2.358 122.808 120.400 0.083 0.000 2.464 197 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 197 K C -0.997 175.655 176.600 0.086 0.000 1.000 197 K CA -0.490 55.848 56.287 0.085 0.000 0.951 197 K CB 1.117 33.684 32.500 0.113 0.000 1.183 197 K HN 0.713 nan 8.250 nan 0.000 0.445 198 V N 5.474 125.425 119.914 0.061 0.000 2.390 198 V HA 0.066 4.186 4.120 -0.000 0.000 0.260 198 V C 0.636 176.759 176.094 0.047 0.000 1.043 198 V CA 0.103 62.437 62.300 0.056 0.000 1.047 198 V CB 0.459 32.308 31.823 0.045 0.000 1.066 198 V HN 0.677 nan 8.190 nan 0.000 0.481 199 Q N 2.827 122.658 119.800 0.051 0.000 2.448 199 Q HA 0.322 4.661 4.340 -0.000 0.000 0.192 199 Q C 1.371 177.391 176.000 0.034 0.000 1.001 199 Q CA 0.295 56.121 55.803 0.037 0.000 1.018 199 Q CB 1.759 30.518 28.738 0.035 0.000 1.290 199 Q HN 0.686 nan 8.270 nan 0.000 0.517 200 S N -0.612 115.104 115.700 0.026 0.000 2.478 200 S HA 0.042 4.511 4.470 -0.000 0.000 0.222 200 S C 0.676 175.292 174.600 0.026 0.000 1.008 200 S CA 0.698 58.913 58.200 0.025 0.000 0.928 200 S CB 0.059 63.270 63.200 0.019 0.000 0.781 200 S HN 0.525 nan 8.310 nan 0.000 0.518 201 N N 1.223 119.939 118.700 0.027 0.000 2.181 201 N HA 0.278 5.018 4.740 -0.000 0.000 0.207 201 N C 0.026 175.555 175.510 0.033 0.000 1.182 201 N CA -0.236 52.829 53.050 0.025 0.000 0.893 201 N CB 0.682 39.180 38.487 0.018 0.000 1.032 201 N HN 0.571 nan 8.380 nan 0.000 0.513 202 R N -1.981 118.545 120.500 0.044 0.000 2.728 202 R HA 0.515 4.855 4.340 -0.000 0.000 0.274 202 R C -1.947 174.400 176.300 0.078 0.000 1.032 202 R CA -0.836 55.300 56.100 0.060 0.000 0.866 202 R CB 0.913 31.255 30.300 0.071 0.000 1.263 202 R HN -0.269 nan 8.270 nan 0.000 0.475 203 V N 1.492 121.463 119.914 0.094 0.000 2.409 203 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 203 V C -0.539 175.649 176.094 0.157 0.000 1.020 203 V CA -0.562 61.804 62.300 0.110 0.000 0.848 203 V CB 1.371 33.249 31.823 0.091 0.000 0.990 203 V HN 0.636 nan 8.190 nan 0.000 0.430 204 H N 4.617 123.728 119.070 0.068 0.000 2.519 204 H HA 0.520 5.076 4.556 -0.000 0.000 0.316 204 H C -1.235 174.149 175.328 0.093 0.000 1.065 204 H CA -0.481 55.615 56.048 0.080 0.000 1.264 204 H CB 1.875 31.670 29.762 0.055 0.000 1.413 204 H HN 0.428 nan 8.280 nan 0.000 0.465 205 V N 6.430 126.190 119.914 -0.257 0.000 2.348 205 V HA -0.024 4.096 4.120 -0.000 0.000 0.270 205 V C 0.960 176.827 176.094 -0.379 0.000 1.037 205 V CA -0.430 61.769 62.300 -0.168 0.000 0.872 205 V CB 1.072 32.903 31.823 0.012 0.000 1.002 205 V HN 0.776 nan 8.190 nan 0.000 0.464 206 N N 4.627 123.193 118.700 -0.223 0.000 2.290 206 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 206 N C 1.923 177.372 175.510 -0.102 0.000 1.016 206 N CA 1.284 54.254 53.050 -0.133 0.000 0.871 206 N CB 0.052 38.564 38.487 0.041 0.000 0.987 206 N HN 0.722 nan 8.380 nan 0.000 0.431 207 A N -0.218 122.533 122.820 -0.115 0.000 2.032 207 A HA -0.005 4.314 4.320 -0.000 0.000 0.221 207 A C 0.230 177.720 177.584 -0.158 0.000 1.165 207 A CA 1.007 52.968 52.037 -0.126 0.000 0.645 207 A CB -0.201 18.718 19.000 -0.135 0.000 0.807 207 A HN 0.228 nan 8.150 nan 0.000 0.453 208 L N -0.810 120.287 121.223 -0.209 0.000 2.354 208 L HA 0.416 4.756 4.340 -0.000 0.000 0.264 208 L C 0.423 177.229 176.870 -0.106 0.000 1.008 208 L CA -0.529 54.167 54.840 -0.239 0.000 0.819 208 L CB 1.708 43.461 42.059 -0.510 0.000 1.339 208 L HN 0.216 nan 8.230 nan 0.000 0.420 209 S N -0.455 115.233 115.700 -0.019 0.000 2.580 209 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 209 S C 1.162 175.939 174.600 0.295 0.000 1.329 209 S CA -0.006 58.257 58.200 0.104 0.000 1.036 209 S CB 0.874 64.123 63.200 0.081 0.000 0.919 209 S HN 0.666 nan 8.310 nan 0.000 0.515 210 S N 1.008 116.900 115.700 0.320 0.000 2.345 210 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 210 S C 0.282 175.043 174.600 0.268 0.000 1.031 210 S CA 0.720 59.133 58.200 0.355 0.000 0.996 210 S CB -0.715 62.556 63.200 0.118 0.000 0.882 210 S HN 0.785 nan 8.310 nan 0.000 0.445 211 D N 2.376 122.875 120.400 0.165 0.000 2.517 211 D HA 0.506 5.145 4.640 -0.000 0.000 0.220 211 D C 0.424 176.801 176.300 0.128 0.000 1.158 211 D CA 0.098 54.168 54.000 0.117 0.000 0.992 211 D CB 0.722 41.568 40.800 0.075 0.000 1.058 211 D HN 0.168 nan 8.370 nan 0.000 0.516 212 L N -0.198 121.127 121.223 0.170 0.000 1.876 212 L HA -0.115 4.224 4.340 -0.000 0.000 0.224 212 L C 0.612 177.655 176.870 0.288 0.000 0.945 212 L CA -0.160 54.788 54.840 0.179 0.000 1.154 212 L CB -0.885 41.274 42.059 0.166 0.000 1.651 212 L HN 0.299 nan 8.230 nan 0.000 0.345 213 F N -0.203 119.814 119.950 0.112 0.000 2.575 213 F HA -0.452 4.075 4.527 -0.000 0.000 0.673 213 F C 2.051 177.865 175.800 0.024 0.000 0.487 213 F CA 4.072 62.125 58.000 0.089 0.000 0.705 213 F CB -1.617 37.409 39.000 0.043 0.000 1.604 213 F HN 0.583 nan 8.300 nan 0.000 0.262 214 A N 0.072 123.022 122.820 0.217 0.000 1.997 214 A HA -0.317 4.002 4.320 -0.000 0.000 0.226 214 A C 2.264 179.819 177.584 -0.049 0.000 1.327 214 A CA 3.018 55.095 52.037 0.067 0.000 0.693 214 A CB -1.734 17.302 19.000 0.060 0.000 0.832 214 A HN 1.185 nan 8.150 nan 0.000 0.497 215 G N -1.162 107.591 108.800 -0.078 0.000 2.679 215 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 215 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 215 G C 0.625 175.060 174.900 -0.776 0.000 1.137 215 G CA 0.232 45.158 45.100 -0.291 0.000 0.787 215 G HN 0.553 nan 8.290 nan 0.000 0.534 216 I N 1.852 122.007 120.570 -0.692 0.000 2.668 216 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 216 I C -1.824 174.029 176.117 -0.441 0.000 1.168 216 I CA -1.532 59.352 61.300 -0.694 0.000 1.424 216 I CB 0.789 38.630 38.000 -0.266 0.000 1.377 216 I HN -0.075 nan 8.210 nan 0.000 0.560 217 P HA -0.047 nan 4.420 nan 0.000 0.263 217 P C -0.617 176.543 177.300 -0.233 0.000 1.175 217 P CA 0.298 63.221 63.100 -0.296 0.000 0.761 217 P CB 0.266 31.785 31.700 -0.301 0.000 0.794 218 T N 2.518 116.955 114.554 -0.195 0.000 2.922 218 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 218 T C 0.612 175.221 174.700 -0.151 0.000 1.005 218 T CA -0.731 61.276 62.100 -0.156 0.000 1.061 218 T CB 0.517 69.314 68.868 -0.118 0.000 1.007 218 T HN 0.135 nan 8.240 nan 0.000 0.502 219 I N 2.039 122.526 120.570 -0.138 0.000 2.612 219 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 219 I C 1.784 177.861 176.117 -0.067 0.000 1.011 219 I CA -0.922 60.305 61.300 -0.122 0.000 1.326 219 I CB 0.750 38.679 38.000 -0.118 0.000 1.427 219 I HN 0.726 nan 8.210 nan 0.000 0.537 220 K N 2.521 122.891 120.400 -0.050 0.000 2.063 220 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 220 K C 0.528 177.124 176.600 -0.007 0.000 1.039 220 K CA 0.723 56.992 56.287 -0.031 0.000 0.957 220 K CB -0.121 32.361 32.500 -0.030 0.000 0.764 220 K HN 0.581 nan 8.250 nan 0.000 0.447 221 S N 2.629 118.335 115.700 0.011 0.000 2.586 221 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 221 S C -2.141 172.498 174.600 0.065 0.000 1.281 221 S CA -1.276 56.941 58.200 0.028 0.000 1.035 221 S CB 1.718 64.937 63.200 0.032 0.000 0.962 221 S HN 0.142 nan 8.310 nan 0.000 0.512 222 P HA 0.052 nan 4.420 nan 0.000 0.236 222 P C 0.900 178.293 177.300 0.156 0.000 1.177 222 P CA 0.611 63.785 63.100 0.123 0.000 0.773 222 P CB -0.010 31.727 31.700 0.063 0.000 0.878 223 T N -3.679 110.903 114.554 0.048 0.000 3.092 223 T HA 0.214 4.564 4.350 -0.000 0.000 0.258 223 T C 0.228 174.896 174.700 -0.054 0.000 1.031 223 T CA -0.352 61.673 62.100 -0.125 0.000 0.925 223 T CB -0.398 68.386 68.868 -0.141 0.000 1.036 223 T HN 0.241 nan 8.240 nan 0.000 0.544 224 E N -0.581 119.752 120.200 0.221 0.000 2.375 224 E HA 0.644 4.994 4.350 -0.000 0.000 0.280 224 E C -1.933 174.814 176.600 0.246 0.000 0.972 224 E CA -1.213 55.336 56.400 0.247 0.000 0.782 224 E CB 2.024 31.781 29.700 0.095 0.000 1.229 224 E HN 0.004 nan 8.360 nan 0.000 0.439 225 V N 1.488 121.488 119.914 0.144 0.000 2.769 225 V HA 0.684 4.803 4.120 -0.000 0.000 0.312 225 V C -0.575 175.500 176.094 -0.032 0.000 1.061 225 V CA 0.159 62.410 62.300 -0.081 0.000 0.931 225 V CB 2.078 33.667 31.823 -0.389 0.000 1.010 225 V HN 0.969 nan 8.190 nan 0.000 0.433 226 T N 3.522 118.047 114.554 -0.049 0.000 2.934 226 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 226 T C 1.226 175.925 174.700 -0.001 0.000 1.005 226 T CA -0.569 61.526 62.100 -0.009 0.000 1.041 226 T CB 1.401 70.262 68.868 -0.011 0.000 1.042 226 T HN 0.544 nan 8.240 nan 0.000 0.505 227 L N 0.822 122.062 121.223 0.029 0.000 2.043 227 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 227 L C 2.654 179.550 176.870 0.044 0.000 1.075 227 L CA 0.988 55.855 54.840 0.046 0.000 0.752 227 L CB -0.728 41.360 42.059 0.048 0.000 0.891 227 L HN 0.563 nan 8.230 nan 0.000 0.432 228 L N 0.350 121.591 121.223 0.030 0.000 1.990 228 L HA -0.261 4.078 4.340 -0.000 0.000 0.213 228 L C 2.493 179.350 176.870 -0.022 0.000 1.072 228 L CA 2.111 56.967 54.840 0.027 0.000 0.755 228 L CB -0.862 41.201 42.059 0.007 0.000 0.889 228 L HN 0.376 nan 8.230 nan 0.000 0.432 229 E N -0.615 119.548 120.200 -0.061 0.000 2.072 229 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 229 E C 1.941 178.489 176.600 -0.085 0.000 0.985 229 E CA 1.172 57.502 56.400 -0.117 0.000 0.801 229 E CB -0.051 29.557 29.700 -0.154 0.000 0.750 229 E HN 0.573 nan 8.360 nan 0.000 0.452 230 E N 0.915 121.098 120.200 -0.028 0.000 2.049 230 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 230 E C 1.740 178.407 176.600 0.112 0.000 1.007 230 E CA 1.595 58.047 56.400 0.088 0.000 0.809 230 E CB -0.122 29.683 29.700 0.174 0.000 0.749 230 E HN 0.221 nan 8.360 nan 0.000 0.450 231 D N 0.325 120.785 120.400 0.099 0.000 2.117 231 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 231 D C 1.741 178.135 176.300 0.155 0.000 0.987 231 D CA 1.112 55.194 54.000 0.138 0.000 0.829 231 D CB -0.045 40.859 40.800 0.174 0.000 0.961 231 D HN 0.068 nan 8.370 nan 0.000 0.460 232 K N -0.127 120.306 120.400 0.055 0.000 2.097 232 K HA -0.048 4.271 4.320 -0.000 0.000 0.205 232 K C 2.133 178.748 176.600 0.026 0.000 1.050 232 K CA 0.678 56.939 56.287 -0.043 0.000 0.938 232 K CB -0.022 32.281 32.500 -0.329 0.000 0.718 232 K HN 0.193 nan 8.250 nan 0.000 0.442 233 I N 0.696 121.275 120.570 0.016 0.000 2.110 233 I HA -0.331 3.839 4.170 -0.000 0.000 0.236 233 I C 2.486 178.685 176.117 0.136 0.000 1.068 233 I CA 1.000 62.330 61.300 0.049 0.000 1.333 233 I CB -0.476 37.539 38.000 0.024 0.000 1.054 233 I HN 0.196 nan 8.210 nan 0.000 0.402 234 C N 1.158 120.539 119.300 0.135 0.000 2.398 234 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 234 C C 2.986 178.035 174.990 0.098 0.000 1.222 234 C CA 1.029 60.107 59.018 0.101 0.000 1.746 234 C CB -1.981 25.806 27.740 0.079 0.000 2.039 234 C HN 0.721 nan 8.230 nan 0.000 0.470 235 G N -1.239 107.644 108.800 0.139 0.000 2.446 235 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 235 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 235 G C 1.410 176.398 174.900 0.147 0.000 1.168 235 G CA 1.171 46.362 45.100 0.152 0.000 0.771 235 G HN 0.606 nan 8.290 nan 0.000 0.551 236 Y N 1.241 121.586 120.300 0.074 0.000 2.165 236 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 236 Y C 2.857 178.761 175.900 0.006 0.000 1.155 236 Y CA 1.787 59.917 58.100 0.050 0.000 1.164 236 Y CB -0.306 38.157 38.460 0.005 0.000 0.978 236 Y HN 0.054 nan 8.280 nan 0.000 0.513 237 V N 0.498 120.448 119.914 0.060 0.000 2.220 237 V HA -0.369 3.750 4.120 -0.000 0.000 0.246 237 V C 2.705 178.720 176.094 -0.132 0.000 1.049 237 V CA 2.131 64.399 62.300 -0.053 0.000 1.003 237 V CB -1.753 30.069 31.823 -0.001 0.000 0.634 237 V HN 0.554 nan 8.190 nan 0.000 0.444 238 A N 0.612 123.384 122.820 -0.080 0.000 1.908 238 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 238 A C 2.415 179.913 177.584 -0.143 0.000 1.181 238 A CA 2.054 54.035 52.037 -0.094 0.000 0.627 238 A CB -1.395 17.570 19.000 -0.058 0.000 0.818 238 A HN 0.592 nan 8.150 nan 0.000 0.445 239 G N -0.646 108.066 108.800 -0.146 0.000 2.462 239 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 239 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 239 G C 1.444 176.208 174.900 -0.225 0.000 1.121 239 G CA 1.255 46.236 45.100 -0.198 0.000 0.758 239 G HN 0.753 nan 8.290 nan 0.000 0.559 240 G N 0.846 109.519 108.800 -0.211 0.000 2.432 240 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 240 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 240 G C 1.749 176.569 174.900 -0.134 0.000 1.135 240 G CA 0.665 45.661 45.100 -0.173 0.000 0.767 240 G HN 0.452 nan 8.290 nan 0.000 0.550 241 L N -0.518 120.612 121.223 -0.154 0.000 2.079 241 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 241 L C 2.851 179.637 176.870 -0.140 0.000 1.081 241 L CA 1.490 56.254 54.840 -0.127 0.000 0.752 241 L CB -0.239 41.747 42.059 -0.122 0.000 0.896 241 L HN 0.302 nan 8.230 nan 0.000 0.433 242 M N -1.670 117.784 119.600 -0.244 0.000 2.257 242 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 242 M C 1.715 177.936 176.300 -0.131 0.000 1.102 242 M CA 1.332 56.471 55.300 -0.268 0.000 1.169 242 M CB 0.093 32.377 32.600 -0.527 0.000 1.323 242 M HN 0.052 nan 8.290 nan 0.000 0.447 243 Y N 0.538 120.798 120.300 -0.067 0.000 2.619 243 Y HA 0.251 4.801 4.550 -0.000 0.000 0.308 243 Y C 0.644 176.506 175.900 -0.063 0.000 1.192 243 Y CA -0.075 57.986 58.100 -0.064 0.000 1.319 243 Y CB -1.336 37.075 38.460 -0.083 0.000 1.030 243 Y HN 0.195 nan 8.280 nan 0.000 0.517 244 A N -0.249 122.604 122.820 0.055 0.000 2.511 244 A HA 0.698 5.018 4.320 -0.000 0.000 0.340 244 A C 1.527 179.126 177.584 0.026 0.000 1.396 244 A CA 0.081 52.136 52.037 0.030 0.000 0.887 244 A CB 0.008 19.005 19.000 -0.005 0.000 1.145 244 A HN 0.298 nan 8.150 nan 0.000 0.497 245 A N 3.801 126.643 122.820 0.037 0.000 1.940 245 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 245 A C -0.071 177.528 177.584 0.025 0.000 1.190 245 A CA 2.233 54.288 52.037 0.030 0.000 0.647 245 A CB -1.600 17.419 19.000 0.031 0.000 0.821 245 A HN 0.577 nan 8.150 nan 0.000 0.457 246 P HA -0.117 nan 4.420 nan 0.000 0.229 246 P C 0.472 177.791 177.300 0.032 0.000 1.147 246 P CA 1.504 64.624 63.100 0.032 0.000 0.766 246 P CB 0.024 31.748 31.700 0.040 0.000 0.775 247 K N -0.985 119.429 120.400 0.024 0.000 2.522 247 K HA 0.512 4.832 4.320 -0.000 0.000 0.275 247 K C -0.907 175.698 176.600 0.007 0.000 1.006 247 K CA -0.837 55.463 56.287 0.021 0.000 0.890 247 K CB 1.753 34.267 32.500 0.024 0.000 1.475 247 K HN -0.308 nan 8.250 nan 0.000 0.441 248 R N 0.000 120.502 120.500 0.003 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 248 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 248 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535