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 1t27_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLLKEYRVIL PVSVDEYQVG QLYSVAEASK NETGGGEGVE VLVNEPYEKD DATA SEQUENCE DGEKGQYTHK IYHLQSKVPT FVRMLAPEGA LNIHEKAWNA YPYCRTVITN DATA SEQUENCE EYMKEDFLIK IETWHKPDLG TQENVHKLEP EAWKHVEAIY IDIADRSQVL DATA SEQUENCE SKDYKAEEDP AKFKSIKTGR GPLGPNWKQE LVNQKDCPYM CAYKLVTVKF DATA SEQUENCE KWWGLQNKVE NFIHKQEKRL FTNFHRQLFC WLDKWVDLTM DDIRRMEEET DATA SEQUENCE KRQLDEMRQK DPVKGMTAD 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.133 176.094 0.065 0.000 1.182 2 V CA 0.000 62.338 62.300 0.063 0.000 1.235 2 V CB 0.000 31.855 31.823 0.054 0.000 1.184 3 L N 5.830 127.117 121.223 0.107 0.000 2.298 3 L HA 0.810 5.303 4.340 0.255 0.000 0.284 3 L C -1.025 175.971 176.870 0.210 0.000 1.013 3 L CA -0.172 54.739 54.840 0.117 0.000 0.824 3 L CB 1.315 43.463 42.059 0.149 0.000 1.221 3 L HN 0.580 nan 8.230 nan 0.000 0.418 4 L N 5.397 126.665 121.223 0.074 0.000 2.317 4 L HA 0.633 5.126 4.340 0.255 0.000 0.281 4 L C -0.306 176.504 176.870 -0.100 0.000 1.024 4 L CA -0.149 54.739 54.840 0.079 0.000 0.810 4 L CB 1.652 43.753 42.059 0.069 0.000 1.240 4 L HN 0.505 nan 8.230 nan 0.000 0.427 5 K N 1.626 121.987 120.400 -0.065 0.000 2.527 5 K HA 0.441 4.914 4.320 0.255 0.000 0.260 5 K C -1.369 175.130 176.600 -0.168 0.000 0.937 5 K CA -0.787 55.328 56.287 -0.286 0.000 0.826 5 K CB 2.791 34.931 32.500 -0.600 0.000 1.359 5 K HN 0.510 nan 8.250 nan 0.000 0.434 6 E N 2.465 122.502 120.200 -0.272 0.000 2.155 6 E HA 0.244 4.747 4.350 0.255 0.000 0.264 6 E C -1.459 174.990 176.600 -0.251 0.000 0.886 6 E CA -0.634 55.732 56.400 -0.057 0.000 0.752 6 E CB 0.775 30.590 29.700 0.192 0.000 1.133 6 E HN 0.384 nan 8.360 nan 0.000 0.414 7 Y N 3.044 123.413 120.300 0.116 0.000 2.341 7 Y HA 0.344 5.043 4.550 0.249 0.000 0.340 7 Y C 0.228 176.099 175.900 -0.048 0.000 0.997 7 Y CA -0.669 57.473 58.100 0.071 0.000 1.149 7 Y CB 1.029 39.666 38.460 0.294 0.000 1.171 7 Y HN 0.265 nan 8.280 nan 0.000 0.494 8 R N 2.673 123.098 120.500 -0.125 0.000 2.265 8 R HA 0.583 5.076 4.340 0.255 0.000 0.328 8 R C -1.382 174.843 176.300 -0.124 0.000 0.969 8 R CA -0.769 55.158 56.100 -0.288 0.000 0.832 8 R CB 1.281 31.211 30.300 -0.617 0.000 1.139 8 R HN 0.395 nan 8.270 nan 0.000 0.457 9 V N 5.689 125.512 119.914 -0.152 0.000 2.304 9 V HA 0.330 4.603 4.120 0.255 0.000 0.278 9 V C 0.324 176.384 176.094 -0.056 0.000 1.018 9 V CA -0.704 61.536 62.300 -0.100 0.000 0.814 9 V CB 1.015 32.645 31.823 -0.323 0.000 1.021 9 V HN 0.669 nan 8.190 nan 0.000 0.440 10 I N 5.808 126.418 120.570 0.067 0.000 2.474 10 I HA 0.392 4.715 4.170 0.255 0.000 0.287 10 I C -0.284 176.017 176.117 0.307 0.000 1.048 10 I CA 0.102 61.473 61.300 0.120 0.000 1.383 10 I CB 0.907 38.922 38.000 0.024 0.000 1.412 10 I HN 0.396 nan 8.210 nan 0.000 0.531 11 L N 7.617 129.033 121.223 0.322 0.000 2.409 11 L HA 0.445 4.938 4.340 0.255 0.000 0.262 11 L C -2.289 174.845 176.870 0.440 0.000 0.992 11 L CA -1.548 53.520 54.840 0.380 0.000 0.817 11 L CB 2.658 44.918 42.059 0.335 0.000 1.350 11 L HN 0.373 nan 8.230 nan 0.000 0.411 12 P HA 0.097 nan 4.420 nan 0.000 0.214 12 P C -0.800 176.742 177.300 0.404 0.000 1.807 12 P CA 0.038 63.384 63.100 0.410 0.000 0.921 12 P CB 0.043 31.905 31.700 0.270 0.000 1.835 13 V N -2.531 117.625 119.914 0.404 0.000 3.114 13 V HA 0.731 5.003 4.120 0.255 0.000 0.308 13 V C 0.059 176.347 176.094 0.324 0.000 1.168 13 V CA -1.150 61.384 62.300 0.390 0.000 1.015 13 V CB 1.641 33.783 31.823 0.533 0.000 1.050 13 V HN 0.210 nan 8.190 nan 0.000 0.433 14 S N 1.481 117.342 115.700 0.268 0.000 2.645 14 S HA 0.425 5.048 4.470 0.255 0.000 0.266 14 S C 1.029 175.801 174.600 0.287 0.000 1.258 14 S CA 0.150 58.472 58.200 0.204 0.000 0.990 14 S CB 1.396 64.681 63.200 0.143 0.000 0.967 14 S HN 1.145 nan 8.310 nan 0.000 0.556 15 V N 1.225 121.295 119.914 0.261 0.000 2.332 15 V HA -0.159 4.114 4.120 0.255 0.000 0.248 15 V C 2.220 178.567 176.094 0.421 0.000 1.055 15 V CA 2.319 64.835 62.300 0.359 0.000 1.038 15 V CB -1.037 30.957 31.823 0.284 0.000 0.651 15 V HN 0.846 nan 8.190 nan 0.000 0.450 16 D N -0.198 120.378 120.400 0.295 0.000 2.117 16 D HA -0.142 4.651 4.640 0.255 0.000 0.197 16 D C 2.266 178.676 176.300 0.183 0.000 0.987 16 D CA 1.247 55.386 54.000 0.232 0.000 0.829 16 D CB -0.179 40.722 40.800 0.169 0.000 0.961 16 D HN 0.570 nan 8.370 nan 0.000 0.460 17 E N -0.525 119.822 120.200 0.244 0.000 2.110 17 E HA -0.202 4.301 4.350 0.255 0.000 0.193 17 E C 1.925 178.664 176.600 0.232 0.000 0.988 17 E CA 0.560 57.152 56.400 0.320 0.000 0.804 17 E CB -0.228 29.729 29.700 0.428 0.000 0.745 17 E HN 0.362 nan 8.360 nan 0.000 0.458 18 Y N 1.989 122.363 120.300 0.124 0.000 2.207 18 Y HA -0.295 4.423 4.550 0.281 0.000 0.287 18 Y C 2.485 178.205 175.900 -0.300 0.000 1.156 18 Y CA 2.041 60.132 58.100 -0.014 0.000 1.182 18 Y CB -0.086 38.481 38.460 0.179 0.000 0.979 18 Y HN 0.006 nan 8.280 nan 0.000 0.521 19 Q N -0.572 118.976 119.800 -0.420 0.000 2.152 19 Q HA -0.189 4.304 4.340 0.255 0.000 0.206 19 Q C 1.918 177.584 176.000 -0.556 0.000 0.985 19 Q CA 2.415 57.691 55.803 -0.878 0.000 0.863 19 Q CB -0.164 28.046 28.738 -0.881 0.000 0.904 19 Q HN 0.448 nan 8.270 nan 0.000 0.422 20 V N -0.348 119.334 119.914 -0.386 0.000 2.446 20 V HA -0.048 4.225 4.120 0.255 0.000 0.244 20 V C 2.293 178.025 176.094 -0.602 0.000 1.039 20 V CA 1.536 63.655 62.300 -0.303 0.000 1.045 20 V CB -0.945 30.853 31.823 -0.042 0.000 0.681 20 V HN 0.579 nan 8.190 nan 0.000 0.459 21 G N -0.820 107.248 108.800 -1.220 0.000 2.442 21 G HA2 -0.330 3.783 3.960 0.255 0.000 0.219 21 G HA3 -0.330 3.783 3.960 0.255 0.000 0.219 21 G C 1.539 175.747 174.900 -1.152 0.000 1.141 21 G CA 1.071 44.818 45.100 -2.255 0.000 0.763 21 G HN 0.520 nan 8.290 nan 0.000 0.554 22 Q N -0.288 118.932 119.800 -0.967 0.000 2.079 22 Q HA 0.029 4.522 4.340 0.255 0.000 0.200 22 Q C 2.571 178.436 176.000 -0.225 0.000 0.974 22 Q CA 0.780 56.251 55.803 -0.552 0.000 0.840 22 Q CB -0.183 28.131 28.738 -0.707 0.000 0.898 22 Q HN 0.505 nan 8.270 nan 0.000 0.430 23 L N -0.306 120.745 121.223 -0.287 0.000 2.056 23 L HA -0.175 4.318 4.340 0.255 0.000 0.207 23 L C 2.450 179.246 176.870 -0.122 0.000 1.078 23 L CA 1.277 56.020 54.840 -0.161 0.000 0.749 23 L CB -0.648 41.317 42.059 -0.158 0.000 0.901 23 L HN 0.353 nan 8.230 nan 0.000 0.433 24 Y N 0.712 120.848 120.300 -0.273 0.000 2.145 24 Y HA -0.255 4.446 4.550 0.251 0.000 0.286 24 Y C 2.759 178.570 175.900 -0.148 0.000 1.145 24 Y CA 1.917 59.891 58.100 -0.210 0.000 1.148 24 Y CB -0.150 38.166 38.460 -0.239 0.000 0.981 24 Y HN 0.036 nan 8.280 nan 0.000 0.507 25 S N -0.593 115.075 115.700 -0.053 0.000 2.402 25 S HA -0.153 4.470 4.470 0.255 0.000 0.229 25 S C 2.056 176.784 174.600 0.213 0.000 1.021 25 S CA 1.209 59.473 58.200 0.107 0.000 0.974 25 S CB -0.529 62.557 63.200 -0.190 0.000 0.800 25 S HN 0.340 nan 8.310 nan 0.000 0.484 26 V N 1.931 121.980 119.914 0.224 0.000 2.427 26 V HA -0.164 4.109 4.120 0.255 0.000 0.248 26 V C 2.631 178.744 176.094 0.032 0.000 1.051 26 V CA 1.574 64.001 62.300 0.212 0.000 1.048 26 V CB -1.144 30.724 31.823 0.075 0.000 0.666 26 V HN 0.531 nan 8.190 nan 0.000 0.456 27 A N -0.312 122.441 122.820 -0.112 0.000 1.883 27 A HA -0.209 4.264 4.320 0.255 0.000 0.217 27 A C 2.208 179.661 177.584 -0.218 0.000 1.186 27 A CA 1.751 53.677 52.037 -0.185 0.000 0.624 27 A CB -0.433 18.403 19.000 -0.273 0.000 0.822 27 A HN 0.506 nan 8.150 nan 0.000 0.444 28 E N -0.122 119.858 120.200 -0.367 0.000 2.072 28 E HA -0.093 4.410 4.350 0.255 0.000 0.191 28 E C 2.341 178.889 176.600 -0.086 0.000 0.985 28 E CA 1.236 57.405 56.400 -0.385 0.000 0.801 28 E CB -0.665 28.514 29.700 -0.868 0.000 0.750 28 E HN 0.568 nan 8.360 nan 0.000 0.452 29 A N 1.030 123.914 122.820 0.107 0.000 1.933 29 A HA -0.135 4.338 4.320 0.255 0.000 0.218 29 A C 2.492 180.146 177.584 0.117 0.000 1.175 29 A CA 1.715 53.879 52.037 0.212 0.000 0.628 29 A CB -0.413 18.793 19.000 0.345 0.000 0.814 29 A HN 0.177 nan 8.150 nan 0.000 0.444 30 S N -0.076 115.670 115.700 0.076 0.000 2.355 30 S HA -0.145 4.478 4.470 0.255 0.000 0.222 30 S C 1.947 176.564 174.600 0.028 0.000 1.031 30 S CA 1.590 59.829 58.200 0.064 0.000 0.993 30 S CB -0.250 62.969 63.200 0.033 0.000 0.859 30 S HN 0.628 nan 8.310 nan 0.000 0.453 31 K N 1.333 121.723 120.400 -0.017 0.000 2.057 31 K HA -0.015 4.458 4.320 0.255 0.000 0.207 31 K C 1.661 178.254 176.600 -0.011 0.000 1.049 31 K CA 1.199 57.466 56.287 -0.033 0.000 0.931 31 K CB -0.257 32.196 32.500 -0.079 0.000 0.714 31 K HN 0.185 nan 8.250 nan 0.000 0.440 32 N N 1.024 119.728 118.700 0.006 0.000 2.364 32 N HA -0.125 4.767 4.740 0.255 0.000 0.183 32 N C 0.939 176.470 175.510 0.035 0.000 1.022 32 N CA 0.992 54.058 53.050 0.027 0.000 0.883 32 N CB 0.093 38.621 38.487 0.069 0.000 0.965 32 N HN 0.235 nan 8.380 nan 0.000 0.438 33 E N -0.488 119.737 120.200 0.042 0.000 2.498 33 E HA 0.127 4.630 4.350 0.255 0.000 0.203 33 E C -0.163 176.461 176.600 0.041 0.000 1.013 33 E CA 0.154 56.581 56.400 0.044 0.000 0.927 33 E CB 0.467 30.200 29.700 0.056 0.000 1.012 33 E HN 0.087 nan 8.360 nan 0.000 0.482 34 T N 0.847 115.418 114.554 0.029 0.000 2.771 34 T HA 0.662 5.165 4.350 0.255 0.000 0.281 34 T C 0.125 174.827 174.700 0.003 0.000 0.982 34 T CA -0.322 61.792 62.100 0.022 0.000 0.978 34 T CB 1.784 70.661 68.868 0.015 0.000 0.930 34 T HN 0.202 nan 8.240 nan 0.000 0.447 35 G N 0.408 109.207 108.800 -0.001 0.000 2.340 35 G HA2 0.458 4.571 3.960 0.255 0.000 0.300 35 G HA3 0.458 4.571 3.960 0.255 0.000 0.300 35 G C 0.269 175.158 174.900 -0.019 0.000 1.488 35 G CA 0.182 45.274 45.100 -0.014 0.000 0.878 35 G HN 1.131 nan 8.290 nan 0.000 0.618 36 G N -1.089 107.695 108.800 -0.027 0.000 2.341 36 G HA2 0.304 4.417 3.960 0.255 0.000 0.292 36 G HA3 0.304 4.417 3.960 0.255 0.000 0.292 36 G C 2.069 176.944 174.900 -0.042 0.000 1.021 36 G CA 1.574 46.656 45.100 -0.030 0.000 0.905 36 G HN 2.896 nan 8.290 nan 0.000 0.508 37 G N -1.775 106.985 108.800 -0.067 0.000 2.225 37 G HA2 -0.243 3.870 3.960 0.255 0.000 0.254 37 G HA3 -0.243 3.870 3.960 0.255 0.000 0.254 37 G C 0.259 175.093 174.900 -0.110 0.000 0.988 37 G CA 1.150 46.182 45.100 -0.113 0.000 0.625 37 G HN 1.037 nan 8.290 nan 0.000 0.527 38 E N -0.398 119.787 120.200 -0.025 0.000 2.264 38 E HA 0.628 5.131 4.350 0.255 0.000 0.260 38 E C 0.682 177.332 176.600 0.084 0.000 0.961 38 E CA -0.366 56.068 56.400 0.056 0.000 0.834 38 E CB 1.886 31.618 29.700 0.053 0.000 1.230 38 E HN 1.396 nan 8.360 nan 0.000 0.412 39 G N -0.592 108.296 108.800 0.147 0.000 2.378 39 G HA2 -0.154 3.959 3.960 0.255 0.000 0.198 39 G HA3 -0.154 3.959 3.960 0.255 0.000 0.198 39 G C -1.024 173.983 174.900 0.179 0.000 1.223 39 G CA -0.565 44.620 45.100 0.141 0.000 1.088 39 G HN 0.404 nan 8.290 nan 0.000 0.530 40 V N 0.961 120.941 119.914 0.110 0.000 2.539 40 V HA 0.678 4.951 4.120 0.255 0.000 0.292 40 V C 0.358 176.425 176.094 -0.045 0.000 1.045 40 V CA 0.055 62.346 62.300 -0.015 0.000 0.945 40 V CB 1.561 33.370 31.823 -0.024 0.000 0.993 40 V HN 0.850 nan 8.190 nan 0.000 0.464 41 E N 3.039 123.155 120.200 -0.140 0.000 2.244 41 E HA 0.474 4.977 4.350 0.255 0.000 0.260 41 E C -1.718 174.757 176.600 -0.207 0.000 0.884 41 E CA -0.559 55.779 56.400 -0.104 0.000 0.777 41 E CB 2.112 31.823 29.700 0.019 0.000 1.197 41 E HN 0.494 nan 8.360 nan 0.000 0.416 42 V N 6.961 126.773 119.914 -0.170 0.000 2.368 42 V HA 0.119 4.392 4.120 0.255 0.000 0.266 42 V C 1.169 177.160 176.094 -0.172 0.000 1.045 42 V CA -0.027 62.161 62.300 -0.186 0.000 0.899 42 V CB 0.820 32.557 31.823 -0.142 0.000 1.006 42 V HN 0.829 nan 8.190 nan 0.000 0.470 43 L N 4.767 125.851 121.223 -0.232 0.000 2.145 43 L HA 0.219 4.712 4.340 0.255 0.000 0.201 43 L C 0.290 177.095 176.870 -0.109 0.000 1.075 43 L CA 0.884 55.593 54.840 -0.218 0.000 0.773 43 L CB 0.196 41.993 42.059 -0.437 0.000 0.936 43 L HN 0.430 nan 8.230 nan 0.000 0.451 44 V N -0.469 119.401 119.914 -0.074 0.000 2.841 44 V HA 0.364 4.637 4.120 0.255 0.000 0.310 44 V C -1.247 174.830 176.094 -0.028 0.000 1.090 44 V CA -0.673 61.645 62.300 0.031 0.000 0.930 44 V CB 1.946 33.904 31.823 0.226 0.000 1.014 44 V HN 0.276 nan 8.190 nan 0.000 0.425 45 N N 2.412 121.125 118.700 0.022 0.000 2.751 45 N HA 0.290 5.183 4.740 0.255 0.000 0.238 45 N C -1.213 174.338 175.510 0.069 0.000 1.351 45 N CA -0.195 52.855 53.050 0.001 0.000 0.751 45 N CB 0.880 39.345 38.487 -0.036 0.000 1.342 45 N HN 0.682 nan 8.380 nan 0.000 0.540 46 E N 1.511 121.806 120.200 0.157 0.000 2.312 46 E HA 0.502 5.005 4.350 0.255 0.000 0.267 46 E C -2.755 173.970 176.600 0.209 0.000 0.894 46 E CA -1.787 54.711 56.400 0.163 0.000 0.773 46 E CB 2.499 32.301 29.700 0.171 0.000 1.241 46 E HN 0.364 nan 8.360 nan 0.000 0.432 47 P HA 0.169 nan 4.420 nan 0.000 0.277 47 P C -1.053 176.347 177.300 0.167 0.000 1.240 47 P CA -0.049 63.114 63.100 0.105 0.000 0.798 47 P CB 0.419 32.139 31.700 0.034 0.000 0.979 48 Y N -1.653 118.717 120.300 0.116 0.000 2.638 48 Y HA 0.755 5.456 4.550 0.251 0.000 0.339 48 Y C -1.129 174.837 175.900 0.111 0.000 1.084 48 Y CA -1.438 56.729 58.100 0.111 0.000 1.068 48 Y CB 1.728 40.283 38.460 0.157 0.000 1.294 48 Y HN 0.400 nan 8.280 nan 0.000 0.480 49 E N 1.979 122.330 120.200 0.252 0.000 2.313 49 E HA 0.305 4.808 4.350 0.255 0.000 0.280 49 E C -1.644 175.097 176.600 0.235 0.000 0.898 49 E CA -0.741 55.749 56.400 0.149 0.000 0.803 49 E CB 1.494 31.225 29.700 0.051 0.000 1.286 49 E HN 0.786 nan 8.360 nan 0.000 0.401 50 K N 2.172 122.728 120.400 0.260 0.000 2.117 50 K HA 0.163 4.636 4.320 0.255 0.000 0.240 50 K C 0.521 177.172 176.600 0.085 0.000 1.031 50 K CA -0.629 55.753 56.287 0.158 0.000 0.909 50 K CB 0.568 33.149 32.500 0.134 0.000 1.097 50 K HN 0.440 nan 8.250 nan 0.000 0.492 51 D N 1.419 121.848 120.400 0.048 0.000 2.104 51 D HA -0.168 4.625 4.640 0.255 0.000 0.194 51 D C 0.957 177.275 176.300 0.030 0.000 0.994 51 D CA 1.710 55.729 54.000 0.031 0.000 0.830 51 D CB -0.237 40.571 40.800 0.013 0.000 0.959 51 D HN 0.495 nan 8.370 nan 0.000 0.452 52 D N -0.746 119.671 120.400 0.029 0.000 2.384 52 D HA 0.071 4.864 4.640 0.255 0.000 0.222 52 D C 1.552 177.872 176.300 0.034 0.000 0.976 52 D CA 1.247 55.262 54.000 0.025 0.000 0.915 52 D CB -0.083 40.728 40.800 0.019 0.000 0.896 52 D HN 0.389 nan 8.370 nan 0.000 0.523 53 G N 0.451 109.279 108.800 0.046 0.000 2.213 53 G HA2 -0.317 3.796 3.960 0.255 0.000 0.236 53 G HA3 -0.317 3.796 3.960 0.255 0.000 0.236 53 G C 0.251 175.181 174.900 0.051 0.000 0.991 53 G CA 0.029 45.154 45.100 0.043 0.000 0.629 53 G HN 0.442 nan 8.290 nan 0.000 0.517 54 E N 1.415 121.662 120.200 0.079 0.000 2.480 54 E HA 0.317 4.820 4.350 0.255 0.000 0.258 54 E C 0.182 176.819 176.600 0.061 0.000 0.984 54 E CA 0.441 56.903 56.400 0.103 0.000 0.930 54 E CB 0.187 29.992 29.700 0.174 0.000 0.936 54 E HN 0.438 nan 8.360 nan 0.000 0.466 55 K N 2.315 122.693 120.400 -0.037 0.000 2.267 55 K HA 0.735 5.208 4.320 0.255 0.000 0.246 55 K C -0.176 176.212 176.600 -0.353 0.000 0.954 55 K CA -0.634 55.513 56.287 -0.233 0.000 0.824 55 K CB 2.210 34.638 32.500 -0.120 0.000 1.167 55 K HN 0.689 nan 8.250 nan 0.000 0.431 56 G N 0.475 108.838 108.800 -0.728 0.000 2.364 56 G HA2 0.167 4.280 3.960 0.255 0.000 0.286 56 G HA3 0.167 4.280 3.960 0.255 0.000 0.286 56 G C -1.991 172.723 174.900 -0.309 0.000 1.241 56 G CA -0.484 44.368 45.100 -0.414 0.000 0.887 56 G HN 0.343 nan 8.290 nan 0.000 0.484 57 Q N -0.622 119.262 119.800 0.141 0.000 2.331 57 Q HA 0.667 5.160 4.340 0.255 0.000 0.267 57 Q C -1.808 174.447 176.000 0.425 0.000 1.006 57 Q CA -0.793 55.153 55.803 0.238 0.000 0.818 57 Q CB 1.522 30.325 28.738 0.108 0.000 1.276 57 Q HN 0.629 nan 8.270 nan 0.000 0.450 58 Y N 2.392 122.852 120.300 0.266 0.000 2.342 58 Y HA 0.698 5.400 4.550 0.253 0.000 0.334 58 Y C -0.822 175.004 175.900 -0.123 0.000 1.067 58 Y CA -0.314 57.746 58.100 -0.067 0.000 1.128 58 Y CB 1.371 39.747 38.460 -0.141 0.000 1.200 58 Y HN 0.649 nan 8.280 nan 0.000 0.464 59 T N 2.853 116.837 114.554 -0.950 0.000 2.912 59 T HA 0.342 4.845 4.350 0.255 0.000 0.299 59 T C -1.679 172.456 174.700 -0.941 0.000 1.052 59 T CA -0.782 60.897 62.100 -0.703 0.000 0.996 59 T CB 1.222 69.876 68.868 -0.356 0.000 1.070 59 T HN 0.900 nan 8.240 nan 0.000 0.465 60 H N 1.451 120.118 119.070 -0.672 0.000 2.658 60 H HA 0.599 5.308 4.556 0.254 0.000 0.337 60 H C -0.962 174.174 175.328 -0.320 0.000 1.009 60 H CA -0.904 54.866 56.048 -0.464 0.000 1.231 60 H CB 0.904 30.534 29.762 -0.220 0.000 1.508 60 H HN 0.591 nan 8.280 nan 0.000 0.517 61 K N 4.924 125.263 120.400 -0.101 0.000 2.444 61 K HA 0.477 4.949 4.320 0.255 0.000 0.252 61 K C -1.136 175.190 176.600 -0.456 0.000 0.993 61 K CA -0.941 55.131 56.287 -0.358 0.000 0.847 61 K CB 2.813 35.023 32.500 -0.484 0.000 1.340 61 K HN 0.413 nan 8.250 nan 0.000 0.446 62 I N 1.990 122.194 120.570 -0.610 0.000 2.498 62 I HA 0.285 4.608 4.170 0.255 0.000 0.290 62 I C -1.261 174.419 176.117 -0.728 0.000 1.032 62 I CA -0.821 60.048 61.300 -0.719 0.000 1.073 62 I CB 1.319 38.839 38.000 -0.800 0.000 1.251 62 I HN 0.496 nan 8.210 nan 0.000 0.426 63 Y N 4.548 124.621 120.300 -0.378 0.000 2.434 63 Y HA 0.305 5.006 4.550 0.252 0.000 0.341 63 Y C 0.287 176.002 175.900 -0.309 0.000 0.965 63 Y CA -0.773 57.174 58.100 -0.254 0.000 1.205 63 Y CB 0.431 38.819 38.460 -0.120 0.000 1.121 63 Y HN 0.409 nan 8.280 nan 0.000 0.507 64 H N 5.959 125.060 119.070 0.052 0.000 2.864 64 H HA 0.189 4.898 4.556 0.255 0.000 0.281 64 H C 0.176 175.522 175.328 0.031 0.000 1.093 64 H CA 0.193 56.249 56.048 0.013 0.000 1.453 64 H CB 0.975 30.726 29.762 -0.018 0.000 1.462 64 H HN 0.787 nan 8.280 nan 0.000 0.480 65 L N 2.713 123.990 121.223 0.089 0.000 3.168 65 L HA 0.035 4.528 4.340 0.255 0.000 0.277 65 L C 1.967 178.848 176.870 0.019 0.000 1.245 65 L CA -0.116 54.753 54.840 0.048 0.000 1.035 65 L CB 0.408 42.481 42.059 0.023 0.000 1.399 65 L HN 0.430 nan 8.230 nan 0.000 0.580 66 Q N 1.930 121.744 119.800 0.023 0.000 1.954 66 Q HA -0.291 4.202 4.340 0.255 0.000 0.215 66 Q C 2.269 178.258 176.000 -0.018 0.000 1.026 66 Q CA 3.032 58.832 55.803 -0.004 0.000 0.881 66 Q CB -0.289 28.449 28.738 -0.000 0.000 0.977 66 Q HN 0.524 nan 8.270 nan 0.000 0.416 67 S N -1.501 114.193 115.700 -0.010 0.000 2.558 67 S HA 0.090 4.713 4.470 0.255 0.000 0.217 67 S C 1.333 175.926 174.600 -0.012 0.000 0.975 67 S CA 0.365 58.556 58.200 -0.015 0.000 0.912 67 S CB 0.057 63.252 63.200 -0.009 0.000 0.776 67 S HN 0.334 nan 8.310 nan 0.000 0.526 68 K N 0.583 120.980 120.400 -0.005 0.000 2.418 68 K HA 0.275 4.748 4.320 0.255 0.000 0.195 68 K C 0.386 176.983 176.600 -0.007 0.000 1.035 68 K CA 0.084 56.371 56.287 -0.001 0.000 1.003 68 K CB 0.288 32.791 32.500 0.006 0.000 0.793 68 K HN 0.307 nan 8.250 nan 0.000 0.494 69 V N 2.071 121.969 119.914 -0.027 0.000 2.716 69 V HA 0.238 4.511 4.120 0.255 0.000 0.304 69 V C -2.450 173.582 176.094 -0.103 0.000 1.053 69 V CA -2.826 59.443 62.300 -0.052 0.000 0.984 69 V CB 1.508 33.281 31.823 -0.083 0.000 1.021 69 V HN -0.030 nan 8.190 nan 0.000 0.467 70 P HA 0.133 nan 4.420 nan 0.000 0.268 70 P C 0.846 177.983 177.300 -0.271 0.000 1.208 70 P CA 0.241 63.223 63.100 -0.197 0.000 0.777 70 P CB 0.433 31.974 31.700 -0.265 0.000 0.875 71 T N 1.634 116.117 114.554 -0.118 0.000 2.699 71 T HA -0.203 4.299 4.350 0.255 0.000 0.268 71 T C 1.329 175.965 174.700 -0.105 0.000 1.036 71 T CA 1.881 63.930 62.100 -0.085 0.000 1.147 71 T CB -0.980 67.881 68.868 -0.012 0.000 0.862 71 T HN 0.576 nan 8.240 nan 0.000 0.446 72 F N 1.142 121.004 119.950 -0.147 0.000 2.333 72 F HA 0.025 4.705 4.527 0.254 0.000 0.300 72 F C 1.842 177.527 175.800 -0.193 0.000 1.083 72 F CA 0.232 58.129 58.000 -0.172 0.000 1.395 72 F CB -0.948 37.921 39.000 -0.218 0.000 1.056 72 F HN -0.026 nan 8.300 nan 0.000 0.529 73 V N 0.861 120.204 119.914 -0.951 0.000 2.500 73 V HA -0.066 4.207 4.120 0.255 0.000 0.243 73 V C 2.533 178.433 176.094 -0.323 0.000 1.039 73 V CA 1.422 63.290 62.300 -0.720 0.000 1.053 73 V CB -0.652 30.711 31.823 -0.767 0.000 0.695 73 V HN 0.225 nan 8.190 nan 0.000 0.463 74 R N 1.076 121.421 120.500 -0.259 0.000 2.082 74 R HA -0.106 4.387 4.340 0.255 0.000 0.234 74 R C 1.585 177.828 176.300 -0.095 0.000 1.136 74 R CA 1.761 57.776 56.100 -0.141 0.000 0.935 74 R CB -0.468 29.767 30.300 -0.107 0.000 0.842 74 R HN 0.566 nan 8.270 nan 0.000 0.430 75 M N 0.708 120.263 119.600 -0.075 0.000 3.596 75 M HA 0.210 4.843 4.480 0.255 0.000 0.219 75 M C 0.140 176.427 176.300 -0.021 0.000 1.471 75 M CA 0.500 55.782 55.300 -0.030 0.000 1.644 75 M CB 0.865 33.461 32.600 -0.008 0.000 1.083 75 M HN 0.097 nan 8.290 nan 0.000 0.579 76 L N 0.596 121.804 121.223 -0.025 0.000 3.503 76 L HA 0.729 5.222 4.340 0.255 0.000 0.327 76 L C -0.439 176.508 176.870 0.130 0.000 1.108 76 L CA 0.658 55.497 54.840 -0.002 0.000 1.214 76 L CB 0.860 42.824 42.059 -0.157 0.000 1.806 76 L HN 0.626 nan 8.230 nan 0.000 0.610 77 A N -0.045 122.786 122.820 0.019 0.000 2.612 77 A HA 0.808 5.281 4.320 0.255 0.000 0.293 77 A C -2.833 174.656 177.584 -0.157 0.000 1.075 77 A CA -0.805 51.171 52.037 -0.103 0.000 0.680 77 A CB 0.462 19.253 19.000 -0.347 0.000 1.279 77 A HN -0.018 nan 8.150 nan 0.000 0.411 78 P HA 0.148 nan 4.420 nan 0.000 0.269 78 P C -0.375 176.848 177.300 -0.128 0.000 1.215 78 P CA 0.104 63.133 63.100 -0.118 0.000 0.780 78 P CB 0.422 32.073 31.700 -0.082 0.000 0.898 79 E N 0.123 120.282 120.200 -0.069 0.000 2.481 79 E HA 0.162 4.665 4.350 0.255 0.000 0.263 79 E C 1.271 177.842 176.600 -0.048 0.000 0.992 79 E CA 1.114 57.483 56.400 -0.053 0.000 0.938 79 E CB -0.244 29.439 29.700 -0.030 0.000 0.933 79 E HN 0.810 nan 8.360 nan 0.000 0.453 80 G N 2.164 110.945 108.800 -0.032 0.000 2.320 80 G HA2 -0.407 3.706 3.960 0.255 0.000 0.242 80 G HA3 -0.407 3.706 3.960 0.255 0.000 0.242 80 G C 1.054 175.943 174.900 -0.018 0.000 1.033 80 G CA 0.401 45.500 45.100 -0.002 0.000 0.620 80 G HN 0.677 nan 8.290 nan 0.000 0.517 81 A N 0.234 122.997 122.820 -0.095 0.000 2.209 81 A HA 0.541 5.014 4.320 0.255 0.000 0.212 81 A C 2.270 179.788 177.584 -0.111 0.000 1.158 81 A CA 1.548 53.491 52.037 -0.157 0.000 0.742 81 A CB -0.295 18.385 19.000 -0.533 0.000 0.790 81 A HN 0.743 nan 8.150 nan 0.000 0.472 82 L N -0.310 120.865 121.223 -0.079 0.000 2.313 82 L HA -0.026 4.467 4.340 0.255 0.000 0.214 82 L C 0.193 177.045 176.870 -0.030 0.000 1.119 82 L CA -0.231 54.578 54.840 -0.051 0.000 0.809 82 L CB -0.646 41.387 42.059 -0.045 0.000 0.933 82 L HN 0.274 nan 8.230 nan 0.000 0.449 83 N N 1.931 120.624 118.700 -0.011 0.000 2.345 83 N HA 0.142 5.034 4.740 0.255 0.000 0.243 83 N C -0.232 175.271 175.510 -0.011 0.000 1.246 83 N CA 0.435 53.468 53.050 -0.028 0.000 0.863 83 N CB 0.641 39.093 38.487 -0.059 0.000 1.096 83 N HN 0.181 nan 8.380 nan 0.000 0.446 84 I N -2.142 118.431 120.570 0.005 0.000 2.608 84 I HA 0.428 4.751 4.170 0.255 0.000 0.295 84 I C -0.582 175.606 176.117 0.118 0.000 1.049 84 I CA -0.882 60.474 61.300 0.094 0.000 1.063 84 I CB 2.167 40.248 38.000 0.135 0.000 1.248 84 I HN 0.282 nan 8.210 nan 0.000 0.424 85 H N 3.527 122.642 119.070 0.076 0.000 2.458 85 H HA 0.383 5.091 4.556 0.254 0.000 0.330 85 H C -1.145 174.247 175.328 0.106 0.000 1.111 85 H CA -0.515 55.584 56.048 0.085 0.000 1.245 85 H CB 2.451 32.292 29.762 0.132 0.000 1.456 85 H HN 0.658 nan 8.280 nan 0.000 0.488 86 E N 3.338 123.612 120.200 0.124 0.000 2.191 86 E HA 0.239 4.742 4.350 0.255 0.000 0.263 86 E C -1.222 175.330 176.600 -0.081 0.000 0.881 86 E CA -0.788 55.655 56.400 0.072 0.000 0.757 86 E CB 0.926 30.685 29.700 0.098 0.000 1.147 86 E HN 0.510 nan 8.360 nan 0.000 0.414 87 K N 2.526 122.836 120.400 -0.150 0.000 2.358 87 K HA 0.607 5.080 4.320 0.255 0.000 0.260 87 K C -1.271 175.022 176.600 -0.511 0.000 0.956 87 K CA -0.648 55.351 56.287 -0.479 0.000 0.834 87 K CB 2.009 34.270 32.500 -0.398 0.000 1.102 87 K HN 0.443 nan 8.250 nan 0.000 0.431 88 A N 3.384 125.764 122.820 -0.733 0.000 2.356 88 A HA 0.511 4.984 4.320 0.255 0.000 0.310 88 A C -1.444 175.842 177.584 -0.497 0.000 1.075 88 A CA -0.709 51.089 52.037 -0.399 0.000 0.746 88 A CB 0.825 19.712 19.000 -0.187 0.000 1.221 88 A HN 0.732 nan 8.150 nan 0.000 0.443 89 W N 3.201 124.513 121.300 0.020 0.000 2.309 89 W HA 0.193 5.001 4.660 0.247 0.000 0.332 89 W C 0.024 176.668 176.519 0.209 0.000 0.962 89 W CA -0.849 56.535 57.345 0.065 0.000 1.497 89 W CB 1.058 30.451 29.460 -0.111 0.000 1.308 89 W HN 0.785 nan 8.180 nan 0.000 0.384 90 N N 2.703 121.636 118.700 0.388 0.000 2.555 90 N HA 0.248 5.141 4.740 0.255 0.000 0.244 90 N C -0.101 175.610 175.510 0.336 0.000 1.114 90 N CA 0.077 53.300 53.050 0.289 0.000 0.963 90 N CB 0.813 39.407 38.487 0.179 0.000 1.276 90 N HN 0.284 nan 8.380 nan 0.000 0.510 91 A N 4.418 127.434 122.820 0.327 0.000 3.264 91 A HA 0.116 4.589 4.320 0.255 0.000 0.299 91 A C -0.199 177.517 177.584 0.220 0.000 1.272 91 A CA -0.667 51.529 52.037 0.266 0.000 1.030 91 A CB -0.766 18.419 19.000 0.309 0.000 1.102 91 A HN 0.691 nan 8.150 nan 0.000 0.615 92 Y N 1.932 122.304 120.300 0.119 0.000 3.032 92 Y HA -0.023 4.745 4.550 0.363 0.000 0.344 92 Y C -0.615 175.372 175.900 0.146 0.000 1.273 92 Y CA -0.060 58.108 58.100 0.113 0.000 1.588 92 Y CB 0.683 39.174 38.460 0.050 0.000 1.209 92 Y HN 0.475 nan 8.280 nan 0.000 0.597 93 P HA -0.144 nan 4.420 nan 0.000 0.239 93 P C -0.849 176.350 177.300 -0.169 0.000 1.184 93 P CA 1.078 63.798 63.100 -0.632 0.000 0.760 93 P CB -0.128 31.482 31.700 -0.150 0.000 0.884 94 Y N 0.296 120.398 120.300 -0.331 0.000 2.409 94 Y HA 0.519 5.210 4.550 0.235 0.000 0.339 94 Y C -0.920 174.890 175.900 -0.151 0.000 1.033 94 Y CA -1.144 56.611 58.100 -0.575 0.000 1.094 94 Y CB 1.408 39.260 38.460 -1.013 0.000 1.210 94 Y HN -0.073 nan 8.280 nan 0.000 0.456 95 C N 7.416 126.125 119.300 -0.984 0.000 2.782 95 C HA 0.678 5.291 4.460 0.255 0.000 0.328 95 C C -1.484 173.115 174.990 -0.652 0.000 1.145 95 C CA -0.764 57.960 59.018 -0.490 0.000 1.358 95 C CB 1.026 28.735 27.740 -0.052 0.000 1.841 95 C HN 1.034 nan 8.230 nan 0.000 0.477 96 R N 3.789 124.164 120.500 -0.209 0.000 2.409 96 R HA 0.653 5.146 4.340 0.255 0.000 0.313 96 R C -1.102 175.304 176.300 0.176 0.000 0.953 96 R CA 0.021 56.109 56.100 -0.019 0.000 0.849 96 R CB 1.504 31.888 30.300 0.141 0.000 1.171 96 R HN 0.810 nan 8.270 nan 0.000 0.458 97 T N 3.728 118.349 114.554 0.111 0.000 2.792 97 T HA 0.366 4.869 4.350 0.255 0.000 0.280 97 T C -0.919 173.876 174.700 0.159 0.000 0.990 97 T CA -0.485 61.690 62.100 0.126 0.000 0.960 97 T CB 1.646 70.553 68.868 0.065 0.000 0.939 97 T HN 0.277 nan 8.240 nan 0.000 0.439 98 V N 5.137 125.173 119.914 0.204 0.000 2.407 98 V HA 0.489 4.762 4.120 0.255 0.000 0.291 98 V C -0.312 175.891 176.094 0.183 0.000 1.018 98 V CA -0.748 61.674 62.300 0.204 0.000 0.842 98 V CB 1.238 33.231 31.823 0.282 0.000 0.996 98 V HN 0.804 nan 8.190 nan 0.000 0.426 99 I N 5.103 125.791 120.570 0.197 0.000 2.377 99 I HA 0.648 4.971 4.170 0.255 0.000 0.293 99 I C 0.382 176.735 176.117 0.393 0.000 0.987 99 I CA -0.077 61.388 61.300 0.275 0.000 1.185 99 I CB 2.182 40.352 38.000 0.282 0.000 1.341 99 I HN 0.751 nan 8.210 nan 0.000 0.455 100 T N 1.853 116.637 114.554 0.383 0.000 2.887 100 T HA 0.430 4.933 4.350 0.255 0.000 0.292 100 T C -0.846 173.935 174.700 0.136 0.000 1.087 100 T CA -0.956 61.367 62.100 0.372 0.000 1.009 100 T CB 2.290 71.278 68.868 0.201 0.000 1.203 100 T HN 0.520 nan 8.240 nan 0.000 0.518 101 N N 0.195 118.861 118.700 -0.057 0.000 2.410 101 N HA 0.153 5.046 4.740 0.255 0.000 0.287 101 N C 0.411 175.891 175.510 -0.049 0.000 1.044 101 N CA -0.422 52.494 53.050 -0.222 0.000 0.881 101 N CB 2.113 40.168 38.487 -0.720 0.000 1.405 101 N HN 0.624 nan 8.380 nan 0.000 0.490 102 E N 2.186 122.383 120.200 -0.004 0.000 2.153 102 E HA -0.185 4.318 4.350 0.255 0.000 0.194 102 E C 0.952 177.586 176.600 0.058 0.000 0.988 102 E CA 1.072 57.474 56.400 0.004 0.000 0.811 102 E CB -0.172 29.531 29.700 0.006 0.000 0.746 102 E HN 0.685 nan 8.360 nan 0.000 0.466 103 Y N 0.675 120.952 120.300 -0.039 0.000 2.163 103 Y HA -0.120 4.583 4.550 0.254 0.000 0.288 103 Y C 2.225 178.102 175.900 -0.038 0.000 1.136 103 Y CA 1.685 59.771 58.100 -0.023 0.000 1.147 103 Y CB -0.118 38.346 38.460 0.006 0.000 0.987 103 Y HN -0.065 nan 8.280 nan 0.000 0.509 104 M N -0.253 119.349 119.600 0.003 0.000 2.541 104 M HA -0.008 4.625 4.480 0.255 0.000 0.252 104 M C 0.990 177.251 176.300 -0.066 0.000 1.125 104 M CA 0.669 55.915 55.300 -0.090 0.000 1.091 104 M CB 0.058 32.683 32.600 0.042 0.000 1.420 104 M HN 0.115 nan 8.290 nan 0.000 0.486 105 K N 0.062 120.448 120.400 -0.024 0.000 1.673 105 K HA -0.277 4.196 4.320 0.255 0.000 0.127 105 K C 0.986 177.614 176.600 0.046 0.000 1.035 105 K CA 1.969 58.253 56.287 -0.004 0.000 0.314 105 K CB -1.112 31.359 32.500 -0.049 0.000 0.670 105 K HN 0.198 nan 8.250 nan 0.000 0.842 106 E N 1.319 121.528 120.200 0.016 0.000 2.265 106 E HA -0.123 4.380 4.350 0.255 0.000 0.196 106 E C 1.323 177.952 176.600 0.047 0.000 0.996 106 E CA 1.243 57.664 56.400 0.034 0.000 0.832 106 E CB -0.246 29.459 29.700 0.007 0.000 0.756 106 E HN 0.350 nan 8.360 nan 0.000 0.491 107 D N -0.381 120.034 120.400 0.025 0.000 2.312 107 D HA -0.054 4.739 4.640 0.255 0.000 0.211 107 D C 0.208 176.561 176.300 0.087 0.000 0.964 107 D CA 0.399 54.407 54.000 0.014 0.000 0.877 107 D CB 0.002 40.755 40.800 -0.078 0.000 0.924 107 D HN 0.107 nan 8.370 nan 0.000 0.515 108 F N 0.680 120.620 119.950 -0.015 0.000 2.508 108 F HA 0.487 5.167 4.527 0.255 0.000 0.325 108 F C -1.275 174.584 175.800 0.098 0.000 1.090 108 F CA -1.155 56.883 58.000 0.063 0.000 0.945 108 F CB 1.597 40.654 39.000 0.095 0.000 1.156 108 F HN -0.276 nan 8.300 nan 0.000 0.463 109 L N 7.151 128.153 121.223 -0.367 0.000 2.705 109 L HA 0.546 5.039 4.340 0.255 0.000 0.260 109 L C -2.113 174.547 176.870 -0.351 0.000 0.921 109 L CA -0.217 54.516 54.840 -0.178 0.000 0.948 109 L CB 1.838 43.891 42.059 -0.011 0.000 1.427 109 L HN 0.595 nan 8.230 nan 0.000 0.432 110 I N 4.552 125.015 120.570 -0.179 0.000 2.448 110 I HA 0.447 4.770 4.170 0.255 0.000 0.281 110 I C -0.747 175.369 176.117 -0.002 0.000 1.027 110 I CA -0.598 60.619 61.300 -0.139 0.000 1.111 110 I CB 1.747 39.685 38.000 -0.103 0.000 1.236 110 I HN 0.589 nan 8.210 nan 0.000 0.452 111 K N 6.919 127.322 120.400 0.005 0.000 2.292 111 K HA 0.726 5.199 4.320 0.255 0.000 0.257 111 K C -1.467 175.168 176.600 0.058 0.000 0.940 111 K CA -0.476 55.843 56.287 0.053 0.000 0.811 111 K CB 1.531 34.066 32.500 0.059 0.000 1.120 111 K HN 0.461 nan 8.250 nan 0.000 0.428 112 I N 3.542 124.153 120.570 0.068 0.000 2.410 112 I HA 0.236 4.558 4.170 0.255 0.000 0.286 112 I C -0.903 175.214 176.117 -0.001 0.000 1.009 112 I CA -0.289 61.054 61.300 0.072 0.000 1.111 112 I CB 1.946 40.018 38.000 0.120 0.000 1.262 112 I HN 0.572 nan 8.210 nan 0.000 0.443 113 E N 4.686 124.847 120.200 -0.066 0.000 2.145 113 E HA 0.590 5.093 4.350 0.255 0.000 0.270 113 E C -0.916 175.590 176.600 -0.155 0.000 0.906 113 E CA -0.634 55.663 56.400 -0.172 0.000 0.761 113 E CB 1.743 31.349 29.700 -0.157 0.000 1.116 113 E HN 0.444 nan 8.360 nan 0.000 0.408 114 T N 2.276 116.711 114.554 -0.198 0.000 2.841 114 T HA 0.369 4.872 4.350 0.255 0.000 0.283 114 T C -1.144 173.448 174.700 -0.180 0.000 1.000 114 T CA -0.663 61.388 62.100 -0.081 0.000 0.977 114 T CB 0.770 69.502 68.868 -0.227 0.000 0.979 114 T HN 0.362 nan 8.240 nan 0.000 0.446 115 W N 2.112 123.417 121.300 0.007 0.000 2.471 115 W HA 0.408 5.157 4.660 0.148 0.000 0.318 115 W C -0.381 176.041 176.519 -0.162 0.000 1.034 115 W CA -0.727 56.579 57.345 -0.065 0.000 1.224 115 W CB 0.998 30.307 29.460 -0.251 0.000 1.335 115 W HN 0.722 nan 8.180 nan 0.000 0.452 116 H N 3.402 122.666 119.070 0.324 0.000 2.641 116 H HA 0.314 4.932 4.556 0.104 0.000 0.295 116 H C -0.095 175.360 175.328 0.211 0.000 1.070 116 H CA -0.583 55.574 56.048 0.181 0.000 1.257 116 H CB 0.673 30.430 29.762 -0.009 0.000 1.393 116 H HN -0.094 nan 8.280 nan 0.000 0.464 117 K N 3.870 124.469 120.400 0.332 0.000 2.208 117 K HA 0.240 4.713 4.320 0.255 0.000 0.247 117 K C -2.238 174.501 176.600 0.232 0.000 0.953 117 K CA -2.375 54.051 56.287 0.232 0.000 0.837 117 K CB 1.838 34.448 32.500 0.182 0.000 1.131 117 K HN 0.378 nan 8.250 nan 0.000 0.431 118 P HA -0.017 nan 4.420 nan 0.000 0.253 118 P C -0.645 176.794 177.300 0.232 0.000 1.508 118 P CA 0.192 63.387 63.100 0.159 0.000 0.883 118 P CB 0.177 31.930 31.700 0.089 0.000 1.519 119 D N -0.320 120.247 120.400 0.278 0.000 2.627 119 D HA 0.134 4.927 4.640 0.255 0.000 0.259 119 D C 0.316 176.778 176.300 0.271 0.000 1.164 119 D CA -0.957 53.224 54.000 0.300 0.000 1.087 119 D CB 0.481 41.397 40.800 0.194 0.000 1.217 119 D HN -0.066 nan 8.370 nan 0.000 0.630 120 L N -0.395 120.892 121.223 0.107 0.000 3.034 120 L HA 0.409 4.902 4.340 0.255 0.000 0.245 120 L C 1.050 177.925 176.870 0.008 0.000 1.295 120 L CA -0.169 54.650 54.840 -0.035 0.000 1.068 120 L CB 0.014 41.936 42.059 -0.229 0.000 1.426 120 L HN 0.819 nan 8.230 nan 0.000 0.531 121 G N 0.679 109.535 108.800 0.094 0.000 2.221 121 G HA2 -0.325 3.788 3.960 0.255 0.000 0.265 121 G HA3 -0.325 3.788 3.960 0.255 0.000 0.265 121 G C 0.679 175.740 174.900 0.268 0.000 1.041 121 G CA 0.719 45.860 45.100 0.069 0.000 0.807 121 G HN 0.492 nan 8.290 nan 0.000 0.502 122 T N -3.212 111.496 114.554 0.256 0.000 3.054 122 T HA 0.388 4.891 4.350 0.255 0.000 0.255 122 T C 0.723 175.525 174.700 0.170 0.000 1.035 122 T CA 0.250 62.461 62.100 0.186 0.000 0.941 122 T CB 0.395 69.309 68.868 0.078 0.000 1.026 122 T HN 0.510 nan 8.240 nan 0.000 0.533 123 Q N 2.002 121.927 119.800 0.207 0.000 2.294 123 Q HA 0.275 4.768 4.340 0.255 0.000 0.257 123 Q C -0.495 175.491 176.000 -0.023 0.000 0.955 123 Q CA -0.263 55.526 55.803 -0.023 0.000 0.936 123 Q CB 0.866 29.443 28.738 -0.268 0.000 1.188 123 Q HN 0.335 nan 8.270 nan 0.000 0.420 124 E N 2.400 122.557 120.200 -0.071 0.000 2.227 124 E HA 0.042 4.545 4.350 0.255 0.000 0.282 124 E C -0.090 176.215 176.600 -0.493 0.000 1.015 124 E CA -0.396 55.952 56.400 -0.087 0.000 0.823 124 E CB 0.826 30.557 29.700 0.053 0.000 1.081 124 E HN 0.529 nan 8.360 nan 0.000 0.396 125 N N 1.762 119.828 118.700 -1.057 0.000 2.738 125 N HA -0.201 4.692 4.740 0.255 0.000 0.249 125 N C 0.625 175.663 175.510 -0.787 0.000 1.047 125 N CA 0.851 52.925 53.050 -1.626 0.000 0.707 125 N CB -1.322 36.189 38.487 -1.627 0.000 0.937 125 N HN 0.355 nan 8.380 nan 0.000 0.545 126 V N -3.019 116.506 119.914 -0.648 0.000 2.688 126 V HA -0.168 4.105 4.120 0.255 0.000 0.256 126 V C 1.670 177.423 176.094 -0.568 0.000 1.084 126 V CA 2.101 63.982 62.300 -0.698 0.000 1.103 126 V CB -0.668 30.566 31.823 -0.981 0.000 0.688 126 V HN 0.531 nan 8.190 nan 0.000 0.480 127 H N 0.552 119.534 119.070 -0.146 0.000 2.539 127 H HA 0.338 5.049 4.556 0.259 0.000 0.267 127 H C 0.579 175.903 175.328 -0.006 0.000 0.982 127 H CA -0.166 55.948 56.048 0.110 0.000 1.146 127 H CB -0.187 29.710 29.762 0.226 0.000 1.382 127 H HN 0.456 nan 8.280 nan 0.000 0.577 128 K N 1.018 121.348 120.400 -0.116 0.000 3.730 128 K HA -0.207 4.266 4.320 0.255 0.000 0.276 128 K C -0.442 176.144 176.600 -0.024 0.000 0.904 128 K CA 0.058 56.270 56.287 -0.126 0.000 0.741 128 K CB -1.498 30.935 32.500 -0.112 0.000 1.542 128 K HN 0.388 nan 8.250 nan 0.000 0.446 129 L N 0.019 121.247 121.223 0.010 0.000 2.777 129 L HA 0.227 4.720 4.340 0.255 0.000 0.195 129 L C 0.915 177.830 176.870 0.074 0.000 1.190 129 L CA -0.572 54.330 54.840 0.103 0.000 0.933 129 L CB 0.146 42.344 42.059 0.233 0.000 1.758 129 L HN 0.164 nan 8.230 nan 0.000 0.515 130 E N 0.473 120.740 120.200 0.111 0.000 2.249 130 E HA 0.164 4.667 4.350 0.255 0.000 0.280 130 E C -1.657 175.015 176.600 0.120 0.000 1.016 130 E CA -1.949 54.502 56.400 0.085 0.000 0.830 130 E CB 1.139 30.884 29.700 0.075 0.000 1.081 130 E HN 0.139 nan 8.360 nan 0.000 0.395 131 P HA -0.296 nan 4.420 nan 0.000 0.221 131 P C 0.170 177.528 177.300 0.097 0.000 1.160 131 P CA 1.767 64.926 63.100 0.100 0.000 0.933 131 P CB 0.376 32.104 31.700 0.048 0.000 0.793 132 E N 0.145 120.367 120.200 0.037 0.000 2.072 132 E HA -0.034 4.469 4.350 0.255 0.000 0.190 132 E C 2.406 178.950 176.600 -0.093 0.000 0.982 132 E CA 1.384 57.754 56.400 -0.051 0.000 0.803 132 E CB -1.443 28.248 29.700 -0.015 0.000 0.755 132 E HN 0.270 nan 8.360 nan 0.000 0.453 133 A N 1.576 124.427 122.820 0.051 0.000 1.883 133 A HA -0.207 4.266 4.320 0.255 0.000 0.217 133 A C 1.986 179.624 177.584 0.091 0.000 1.186 133 A CA 1.472 53.574 52.037 0.109 0.000 0.624 133 A CB -1.252 17.834 19.000 0.142 0.000 0.822 133 A HN 0.622 nan 8.150 nan 0.000 0.444 134 W N 0.739 122.023 121.300 -0.026 0.000 2.468 134 W HA -0.094 4.720 4.660 0.256 0.000 0.262 134 W C 1.352 177.832 176.519 -0.065 0.000 1.241 134 W CA 1.554 58.887 57.345 -0.021 0.000 1.232 134 W CB -0.032 29.422 29.460 -0.011 0.000 1.124 134 W HN 0.253 nan 8.180 nan 0.000 0.597 135 K N -0.462 119.765 120.400 -0.289 0.000 2.217 135 K HA -0.124 4.349 4.320 0.255 0.000 0.202 135 K C 0.976 177.304 176.600 -0.454 0.000 1.051 135 K CA 0.839 56.872 56.287 -0.424 0.000 0.952 135 K CB -0.420 31.841 32.500 -0.397 0.000 0.736 135 K HN 0.237 nan 8.250 nan 0.000 0.453 136 H N 0.015 118.968 119.070 -0.196 0.000 2.538 136 H HA 0.128 4.837 4.556 0.255 0.000 0.286 136 H C -0.325 174.861 175.328 -0.238 0.000 1.035 136 H CA -0.041 55.903 56.048 -0.173 0.000 1.169 136 H CB -0.061 29.646 29.762 -0.092 0.000 1.417 136 H HN -0.203 nan 8.280 nan 0.000 0.567 137 V N 1.711 121.423 119.914 -0.336 0.000 2.328 137 V HA 0.060 4.333 4.120 0.255 0.000 0.278 137 V C 0.559 176.356 176.094 -0.495 0.000 1.021 137 V CA -0.888 61.154 62.300 -0.430 0.000 0.838 137 V CB 1.924 33.359 31.823 -0.646 0.000 0.999 137 V HN 0.312 nan 8.190 nan 0.000 0.447 138 E N 4.024 124.015 120.200 -0.347 0.000 2.324 138 E HA 0.470 4.973 4.350 0.255 0.000 0.271 138 E C 0.006 176.388 176.600 -0.363 0.000 1.028 138 E CA -0.373 55.836 56.400 -0.318 0.000 0.890 138 E CB 0.974 30.515 29.700 -0.266 0.000 1.004 138 E HN 0.811 nan 8.360 nan 0.000 0.431 139 A N 5.898 128.533 122.820 -0.308 0.000 2.260 139 A HA 0.480 4.953 4.320 0.255 0.000 0.308 139 A C -0.579 176.833 177.584 -0.288 0.000 1.254 139 A CA -0.565 51.300 52.037 -0.287 0.000 0.874 139 A CB 0.288 19.183 19.000 -0.174 0.000 1.153 139 A HN 0.678 nan 8.150 nan 0.000 0.527 140 I N 2.191 122.533 120.570 -0.380 0.000 2.465 140 I HA 0.311 4.634 4.170 0.255 0.000 0.291 140 I C -1.196 174.779 176.117 -0.236 0.000 1.014 140 I CA -0.509 60.645 61.300 -0.244 0.000 1.093 140 I CB 1.749 39.608 38.000 -0.235 0.000 1.267 140 I HN 0.622 nan 8.210 nan 0.000 0.431 141 Y N 6.105 126.417 120.300 0.019 0.000 2.320 141 Y HA 0.508 5.207 4.550 0.249 0.000 0.334 141 Y C 0.110 176.064 175.900 0.090 0.000 1.055 141 Y CA -0.387 57.734 58.100 0.035 0.000 1.143 141 Y CB 1.247 39.705 38.460 -0.004 0.000 1.193 141 Y HN 0.315 nan 8.280 nan 0.000 0.477 142 I N 3.770 124.489 120.570 0.249 0.000 2.354 142 I HA 0.143 4.466 4.170 0.255 0.000 0.286 142 I C -0.656 175.600 176.117 0.231 0.000 1.007 142 I CA -0.606 60.832 61.300 0.231 0.000 1.167 142 I CB 1.058 39.199 38.000 0.235 0.000 1.320 142 I HN 0.534 nan 8.210 nan 0.000 0.458 143 D N 7.515 128.052 120.400 0.228 0.000 2.428 143 D HA 0.181 4.974 4.640 0.255 0.000 0.221 143 D C 1.118 177.565 176.300 0.244 0.000 1.123 143 D CA -0.475 53.697 54.000 0.287 0.000 0.869 143 D CB 1.058 42.007 40.800 0.248 0.000 1.032 143 D HN 0.577 nan 8.370 nan 0.000 0.506 144 I N 1.074 121.774 120.570 0.217 0.000 3.083 144 I HA -0.022 4.301 4.170 0.255 0.000 0.273 144 I C 1.360 177.452 176.117 -0.042 0.000 1.297 144 I CA 0.687 62.026 61.300 0.065 0.000 1.452 144 I CB 0.046 38.037 38.000 -0.014 0.000 1.078 144 I HN 0.227 nan 8.210 nan 0.000 0.484 145 A N 0.260 123.070 122.820 -0.017 0.000 2.169 145 A HA 0.033 4.506 4.320 0.255 0.000 0.210 145 A C 0.906 178.532 177.584 0.071 0.000 1.168 145 A CA 0.115 52.105 52.037 -0.079 0.000 0.813 145 A CB -0.212 18.650 19.000 -0.230 0.000 0.861 145 A HN 0.430 nan 8.150 nan 0.000 0.481 146 D N 0.272 120.751 120.400 0.132 0.000 2.359 146 D HA 0.151 4.944 4.640 0.255 0.000 0.250 146 D C 1.254 177.609 176.300 0.091 0.000 1.264 146 D CA -0.135 53.933 54.000 0.115 0.000 0.911 146 D CB 0.699 41.575 40.800 0.127 0.000 1.056 146 D HN 0.153 nan 8.370 nan 0.000 0.499 147 R N 2.413 122.954 120.500 0.069 0.000 2.117 147 R HA -0.180 4.313 4.340 0.255 0.000 0.243 147 R C 1.838 178.155 176.300 0.029 0.000 1.143 147 R CA 2.119 58.245 56.100 0.043 0.000 0.968 147 R CB -0.625 29.659 30.300 -0.027 0.000 0.863 147 R HN 0.392 nan 8.270 nan 0.000 0.444 148 S N -0.833 114.884 115.700 0.030 0.000 2.555 148 S HA -0.079 4.544 4.470 0.255 0.000 0.230 148 S C 1.493 176.121 174.600 0.048 0.000 0.978 148 S CA 0.663 58.879 58.200 0.027 0.000 0.934 148 S CB -0.097 63.117 63.200 0.024 0.000 0.766 148 S HN 0.536 nan 8.310 nan 0.000 0.533 149 Q N 0.325 120.166 119.800 0.069 0.000 2.319 149 Q HA 0.274 4.767 4.340 0.255 0.000 0.202 149 Q C -0.548 175.503 176.000 0.085 0.000 0.896 149 Q CA -0.029 55.824 55.803 0.083 0.000 0.942 149 Q CB 0.715 29.517 28.738 0.106 0.000 1.083 149 Q HN 0.445 nan 8.270 nan 0.000 0.510 150 V N 1.396 121.362 119.914 0.087 0.000 2.532 150 V HA 0.254 4.526 4.120 0.255 0.000 0.295 150 V C 0.054 176.198 176.094 0.083 0.000 1.041 150 V CA -0.670 61.691 62.300 0.102 0.000 0.926 150 V CB 1.638 33.559 31.823 0.163 0.000 0.992 150 V HN 0.189 nan 8.190 nan 0.000 0.457 151 L N 3.647 124.917 121.223 0.079 0.000 2.367 151 L HA 0.178 4.671 4.340 0.255 0.000 0.275 151 L C 1.876 178.797 176.870 0.084 0.000 1.129 151 L CA 0.011 54.891 54.840 0.066 0.000 0.839 151 L CB 1.410 43.501 42.059 0.054 0.000 1.133 151 L HN 0.990 nan 8.230 nan 0.000 0.453 152 S N 2.956 118.694 115.700 0.063 0.000 2.381 152 S HA -0.272 4.351 4.470 0.255 0.000 0.230 152 S C 1.727 176.388 174.600 0.100 0.000 1.052 152 S CA 1.681 59.921 58.200 0.067 0.000 1.068 152 S CB -0.338 62.882 63.200 0.034 0.000 0.918 152 S HN 0.785 nan 8.310 nan 0.000 0.448 153 K N 1.584 122.030 120.400 0.077 0.000 2.362 153 K HA -0.039 4.434 4.320 0.255 0.000 0.200 153 K C 0.780 177.428 176.600 0.080 0.000 1.046 153 K CA 1.436 57.767 56.287 0.073 0.000 0.952 153 K CB -0.630 31.902 32.500 0.054 0.000 0.753 153 K HN 0.367 nan 8.250 nan 0.000 0.466 154 D N 0.033 120.488 120.400 0.091 0.000 2.271 154 D HA -0.047 4.746 4.640 0.255 0.000 0.206 154 D C 0.115 176.465 176.300 0.082 0.000 0.967 154 D CA 0.085 54.129 54.000 0.075 0.000 0.867 154 D CB -0.339 40.500 40.800 0.065 0.000 0.960 154 D HN 0.174 nan 8.370 nan 0.000 0.509 155 Y N 2.088 122.398 120.300 0.018 0.000 2.811 155 Y HA -0.015 4.688 4.550 0.254 0.000 0.334 155 Y C 0.057 175.968 175.900 0.018 0.000 1.247 155 Y CA 0.446 58.556 58.100 0.017 0.000 1.526 155 Y CB 0.292 38.764 38.460 0.020 0.000 1.284 155 Y HN -0.336 nan 8.280 nan 0.000 0.586 156 K N 5.151 125.051 120.400 -0.834 0.000 2.652 156 K HA 0.433 4.906 4.320 0.255 0.000 0.249 156 K C 0.266 176.394 176.600 -0.786 0.000 0.986 156 K CA -0.053 55.892 56.287 -0.570 0.000 0.867 156 K CB 1.548 33.896 32.500 -0.253 0.000 1.201 156 K HN 0.726 nan 8.250 nan 0.000 0.450 157 A N 2.702 125.169 122.820 -0.588 0.000 1.958 157 A HA -0.238 4.235 4.320 0.255 0.000 0.221 157 A C 1.741 179.245 177.584 -0.133 0.000 1.178 157 A CA 2.027 53.910 52.037 -0.256 0.000 0.642 157 A CB -0.343 18.676 19.000 0.032 0.000 0.816 157 A HN 0.852 nan 8.150 nan 0.000 0.453 158 E N 0.139 120.273 120.200 -0.110 0.000 2.418 158 E HA -0.135 4.368 4.350 0.255 0.000 0.197 158 E C 0.542 177.084 176.600 -0.096 0.000 1.026 158 E CA 1.221 57.599 56.400 -0.036 0.000 0.862 158 E CB -0.238 29.463 29.700 0.003 0.000 0.799 158 E HN 0.767 nan 8.360 nan 0.000 0.518 159 E N 0.849 120.936 120.200 -0.189 0.000 2.651 159 E HA 0.071 4.574 4.350 0.255 0.000 0.208 159 E C -0.809 175.674 176.600 -0.196 0.000 0.997 159 E CA -0.201 56.051 56.400 -0.246 0.000 1.020 159 E CB 0.442 29.984 29.700 -0.263 0.000 1.052 159 E HN 0.035 nan 8.360 nan 0.000 0.465 160 D N 1.254 121.587 120.400 -0.112 0.000 2.427 160 D HA 0.092 4.885 4.640 0.255 0.000 0.226 160 D C -1.604 174.769 176.300 0.121 0.000 1.076 160 D CA -2.538 51.472 54.000 0.017 0.000 0.849 160 D CB 1.375 42.236 40.800 0.101 0.000 1.052 160 D HN -0.081 nan 8.370 nan 0.000 0.515 161 P HA -0.082 nan 4.420 nan 0.000 0.225 161 P C 0.841 178.214 177.300 0.122 0.000 1.148 161 P CA 0.426 63.664 63.100 0.230 0.000 0.779 161 P CB 0.222 31.912 31.700 -0.016 0.000 0.780 162 A N -0.127 122.732 122.820 0.065 0.000 2.239 162 A HA -0.028 4.445 4.320 0.255 0.000 0.209 162 A C 1.834 179.476 177.584 0.095 0.000 1.171 162 A CA 0.917 52.985 52.037 0.051 0.000 0.768 162 A CB -0.622 18.413 19.000 0.059 0.000 0.790 162 A HN 0.217 nan 8.150 nan 0.000 0.478 163 K N -2.354 118.133 120.400 0.144 0.000 2.529 163 K HA 0.220 4.693 4.320 0.255 0.000 0.215 163 K C -0.444 176.247 176.600 0.150 0.000 1.286 163 K CA -0.374 55.990 56.287 0.129 0.000 0.997 163 K CB 0.586 33.167 32.500 0.135 0.000 1.063 163 K HN 0.343 nan 8.250 nan 0.000 0.590 164 F N 3.207 123.199 119.950 0.070 0.000 2.410 164 F HA 0.295 4.974 4.527 0.253 0.000 0.348 164 F C -0.343 175.486 175.800 0.048 0.000 1.106 164 F CA -0.284 57.741 58.000 0.042 0.000 1.163 164 F CB 0.794 39.807 39.000 0.021 0.000 1.129 164 F HN -0.335 nan 8.300 nan 0.000 0.516 165 K N 5.101 124.888 120.400 -1.021 0.000 2.502 165 K HA 0.279 4.752 4.320 0.255 0.000 0.254 165 K C -0.765 175.127 176.600 -1.181 0.000 0.947 165 K CA -0.623 55.180 56.287 -0.806 0.000 0.834 165 K CB 1.456 33.741 32.500 -0.358 0.000 1.112 165 K HN 0.704 nan 8.250 nan 0.000 0.427 166 S N 4.526 119.640 115.700 -0.976 0.000 2.537 166 S HA 0.018 4.641 4.470 0.255 0.000 0.286 166 S C 1.227 175.634 174.600 -0.321 0.000 1.299 166 S CA -0.453 57.414 58.200 -0.555 0.000 1.067 166 S CB 0.299 63.346 63.200 -0.255 0.000 0.864 166 S HN 0.734 nan 8.310 nan 0.000 0.494 167 I N 4.490 124.922 120.570 -0.231 0.000 2.584 167 I HA 0.013 4.336 4.170 0.255 0.000 0.255 167 I C 1.777 177.823 176.117 -0.118 0.000 1.145 167 I CA 1.008 62.215 61.300 -0.154 0.000 1.462 167 I CB -0.119 37.813 38.000 -0.114 0.000 1.102 167 I HN 0.680 nan 8.210 nan 0.000 0.433 168 K N 0.137 120.464 120.400 -0.122 0.000 2.305 168 K HA -0.007 4.466 4.320 0.255 0.000 0.199 168 K C 1.610 178.154 176.600 -0.094 0.000 1.047 168 K CA 1.592 57.816 56.287 -0.106 0.000 0.976 168 K CB 0.128 32.553 32.500 -0.125 0.000 0.765 168 K HN 0.519 nan 8.250 nan 0.000 0.474 169 T N -4.754 109.739 114.554 -0.101 0.000 2.958 169 T HA 0.219 4.722 4.350 0.255 0.000 0.256 169 T C 1.406 176.080 174.700 -0.044 0.000 0.983 169 T CA 0.431 62.492 62.100 -0.064 0.000 0.924 169 T CB 0.893 69.726 68.868 -0.059 0.000 1.136 169 T HN 0.223 nan 8.240 nan 0.000 0.506 170 G N 2.235 110.989 108.800 -0.075 0.000 2.179 170 G HA2 -0.266 3.847 3.960 0.255 0.000 0.260 170 G HA3 -0.266 3.847 3.960 0.255 0.000 0.260 170 G C 0.152 175.036 174.900 -0.027 0.000 0.977 170 G CA 0.002 45.066 45.100 -0.061 0.000 0.641 170 G HN 0.729 nan 8.290 nan 0.000 0.533 171 R N 0.355 120.858 120.500 0.005 0.000 2.539 171 R HA 0.520 5.013 4.340 0.255 0.000 0.275 171 R C 0.950 177.345 176.300 0.159 0.000 1.077 171 R CA 0.621 56.797 56.100 0.127 0.000 1.097 171 R CB 0.730 31.174 30.300 0.239 0.000 1.018 171 R HN 1.545 nan 8.270 nan 0.000 0.483 172 G N 2.438 111.385 108.800 0.245 0.000 2.699 172 G HA2 -0.156 3.957 3.960 0.255 0.000 0.686 172 G HA3 -0.156 3.957 3.960 0.255 0.000 0.686 172 G C -2.891 172.044 174.900 0.059 0.000 1.301 172 G CA -1.285 43.960 45.100 0.242 0.000 0.816 172 G HN 0.389 nan 8.290 nan 0.000 0.595 173 P HA 0.467 nan 4.420 nan 0.000 0.277 173 P C 0.169 177.488 177.300 0.032 0.000 1.240 173 P CA -0.523 62.625 63.100 0.081 0.000 0.798 173 P CB 0.572 32.304 31.700 0.054 0.000 0.979 174 L N 2.078 123.254 121.223 -0.080 0.000 2.325 174 L HA 0.393 4.886 4.340 0.255 0.000 0.284 174 L C 1.341 178.183 176.870 -0.046 0.000 1.089 174 L CA -0.233 54.470 54.840 -0.229 0.000 0.836 174 L CB 0.030 41.556 42.059 -0.889 0.000 1.184 174 L HN 0.461 nan 8.230 nan 0.000 0.444 175 G N 3.244 112.113 108.800 0.114 0.000 2.588 175 G HA2 0.283 4.396 3.960 0.255 0.000 0.281 175 G HA3 0.283 4.396 3.960 0.255 0.000 0.281 175 G C -1.814 173.229 174.900 0.237 0.000 1.236 175 G CA -1.060 44.125 45.100 0.141 0.000 0.969 175 G HN 0.456 nan 8.290 nan 0.000 0.504 176 P HA -0.079 nan 4.420 nan 0.000 0.221 176 P C 0.872 178.249 177.300 0.128 0.000 1.145 176 P CA 1.140 64.329 63.100 0.148 0.000 0.795 176 P CB 0.197 31.944 31.700 0.078 0.000 0.775 177 N N -1.761 117.007 118.700 0.112 0.000 2.351 177 N HA -0.014 4.879 4.740 0.255 0.000 0.254 177 N C 1.195 176.703 175.510 -0.004 0.000 1.241 177 N CA -0.558 52.493 53.050 0.001 0.000 0.883 177 N CB -0.990 37.494 38.487 -0.006 0.000 1.202 177 N HN 0.306 nan 8.380 nan 0.000 0.512 178 W N 1.609 122.891 121.300 -0.030 0.000 2.350 178 W HA -0.033 4.772 4.660 0.242 0.000 0.289 178 W C 0.727 177.220 176.519 -0.043 0.000 1.215 178 W CA 0.381 57.708 57.345 -0.030 0.000 1.236 178 W CB -0.633 28.803 29.460 -0.040 0.000 1.130 178 W HN -0.015 nan 8.180 nan 0.000 0.541 179 K N 1.106 120.874 120.400 -1.054 0.000 1.965 179 K HA -0.229 4.244 4.320 0.255 0.000 0.214 179 K C 2.148 178.461 176.600 -0.478 0.000 1.046 179 K CA 2.541 58.217 56.287 -1.018 0.000 0.944 179 K CB -0.702 31.193 32.500 -1.007 0.000 0.726 179 K HN -0.040 nan 8.250 nan 0.000 0.441 180 Q N 1.015 120.599 119.800 -0.359 0.000 2.376 180 Q HA -0.183 4.310 4.340 0.255 0.000 0.211 180 Q C 1.549 177.460 176.000 -0.148 0.000 0.986 180 Q CA 1.478 57.147 55.803 -0.225 0.000 0.886 180 Q CB -0.087 28.550 28.738 -0.168 0.000 0.927 180 Q HN 0.385 nan 8.270 nan 0.000 0.457 181 E N -0.122 120.009 120.200 -0.115 0.000 2.170 181 E HA -0.039 4.464 4.350 0.255 0.000 0.191 181 E C 1.672 178.268 176.600 -0.008 0.000 0.981 181 E CA 0.253 56.637 56.400 -0.027 0.000 0.830 181 E CB -0.046 29.679 29.700 0.042 0.000 0.775 181 E HN 0.330 nan 8.360 nan 0.000 0.470 182 L N 0.771 121.971 121.223 -0.038 0.000 2.197 182 L HA -0.221 4.272 4.340 0.255 0.000 0.215 182 L C 2.176 179.053 176.870 0.012 0.000 1.095 182 L CA 0.747 55.595 54.840 0.013 0.000 0.764 182 L CB -0.414 41.576 42.059 -0.115 0.000 0.897 182 L HN 0.069 nan 8.230 nan 0.000 0.436 183 V N -0.344 119.532 119.914 -0.065 0.000 3.306 183 V HA -0.100 4.173 4.120 0.255 0.000 0.264 183 V C 1.764 177.871 176.094 0.021 0.000 1.149 183 V CA 1.093 63.375 62.300 -0.030 0.000 1.143 183 V CB -0.455 31.318 31.823 -0.083 0.000 0.767 183 V HN 0.514 nan 8.190 nan 0.000 0.476 184 N N -0.376 118.339 118.700 0.025 0.000 2.415 184 N HA 0.048 4.941 4.740 0.255 0.000 0.174 184 N C 0.765 176.307 175.510 0.052 0.000 1.048 184 N CA 0.283 53.352 53.050 0.032 0.000 0.895 184 N CB 0.207 38.707 38.487 0.022 0.000 1.036 184 N HN 0.533 nan 8.380 nan 0.000 0.449 185 Q N 0.584 120.428 119.800 0.074 0.000 2.241 185 Q HA 0.252 4.745 4.340 0.255 0.000 0.254 185 Q C 0.257 176.315 176.000 0.096 0.000 0.917 185 Q CA -0.436 55.416 55.803 0.081 0.000 0.919 185 Q CB 1.651 30.443 28.738 0.091 0.000 1.237 185 Q HN -0.165 nan 8.270 nan 0.000 0.434 186 K N 0.836 121.281 120.400 0.075 0.000 2.147 186 K HA -0.114 4.359 4.320 0.255 0.000 0.205 186 K C 0.031 176.677 176.600 0.077 0.000 1.049 186 K CA 1.174 57.504 56.287 0.071 0.000 0.936 186 K CB -0.188 32.342 32.500 0.051 0.000 0.722 186 K HN 0.700 nan 8.250 nan 0.000 0.446 187 D N -1.797 118.651 120.400 0.079 0.000 2.423 187 D HA 0.242 5.035 4.640 0.255 0.000 0.255 187 D C -0.285 176.088 176.300 0.122 0.000 1.174 187 D CA -0.781 53.269 54.000 0.083 0.000 1.008 187 D CB 0.629 41.470 40.800 0.068 0.000 1.101 187 D HN 0.050 nan 8.370 nan 0.000 0.516 188 C N 0.843 120.222 119.300 0.132 0.000 2.969 188 C HA -0.074 4.539 4.460 0.255 0.000 0.293 188 C C -2.217 172.905 174.990 0.219 0.000 0.931 188 C CA -0.601 58.530 59.018 0.189 0.000 2.660 188 C CB -2.380 25.487 27.740 0.212 0.000 1.554 188 C HN 0.648 nan 8.230 nan 0.000 0.446 189 P HA 0.596 nan 4.420 nan 0.000 0.279 189 P C -0.767 176.652 177.300 0.198 0.000 1.282 189 P CA 0.262 63.401 63.100 0.066 0.000 0.788 189 P CB 0.652 32.370 31.700 0.029 0.000 1.139 190 Y N -2.625 117.777 120.300 0.171 0.000 2.656 190 Y HA 0.754 5.453 4.550 0.248 0.000 0.334 190 Y C -0.567 175.434 175.900 0.170 0.000 1.179 190 Y CA -1.399 56.810 58.100 0.182 0.000 1.050 190 Y CB 0.885 39.431 38.460 0.144 0.000 1.308 190 Y HN 0.543 nan 8.280 nan 0.000 0.456 191 M N 0.605 120.450 119.600 0.409 0.000 3.084 191 M HA 0.746 5.379 4.480 0.255 0.000 0.273 191 M C -2.064 174.369 176.300 0.221 0.000 1.242 191 M CA -0.636 54.844 55.300 0.300 0.000 0.819 191 M CB 2.201 34.946 32.600 0.242 0.000 1.625 191 M HN 1.056 nan 8.290 nan 0.000 0.493 192 C N 1.590 120.988 119.300 0.162 0.000 2.608 192 C HA 0.946 5.559 4.460 0.255 0.000 0.325 192 C C -0.810 174.175 174.990 -0.008 0.000 1.147 192 C CA 0.120 59.143 59.018 0.008 0.000 1.359 192 C CB 0.975 28.643 27.740 -0.120 0.000 1.912 192 C HN 1.224 nan 8.230 nan 0.000 0.466 193 A N 4.934 127.668 122.820 -0.144 0.000 2.252 193 A HA 0.650 5.123 4.320 0.255 0.000 0.309 193 A C -1.292 176.215 177.584 -0.130 0.000 1.285 193 A CA -0.193 51.750 52.037 -0.157 0.000 0.900 193 A CB 0.087 18.941 19.000 -0.244 0.000 1.157 193 A HN 0.862 nan 8.150 nan 0.000 0.536 194 Y N 2.420 122.701 120.300 -0.031 0.000 2.594 194 Y HA 0.254 4.928 4.550 0.207 0.000 0.342 194 Y C 0.425 176.439 175.900 0.190 0.000 1.010 194 Y CA -0.201 57.964 58.100 0.107 0.000 1.270 194 Y CB 0.871 39.429 38.460 0.165 0.000 1.125 194 Y HN 0.523 nan 8.280 nan 0.000 0.513 195 K N 4.111 124.643 120.400 0.220 0.000 2.266 195 K HA 0.296 4.769 4.320 0.255 0.000 0.274 195 K C -0.920 175.852 176.600 0.286 0.000 1.090 195 K CA -0.793 55.600 56.287 0.176 0.000 0.925 195 K CB 1.099 33.591 32.500 -0.013 0.000 1.225 195 K HN 0.395 nan 8.250 nan 0.000 0.458 196 L N 4.336 125.639 121.223 0.134 0.000 2.278 196 L HA 0.173 4.666 4.340 0.255 0.000 0.287 196 L C -0.854 176.111 176.870 0.157 0.000 1.072 196 L CA -0.237 54.664 54.840 0.102 0.000 0.819 196 L CB 0.997 42.957 42.059 -0.165 0.000 1.176 196 L HN 0.286 nan 8.230 nan 0.000 0.435 197 V N 4.549 124.644 119.914 0.301 0.000 2.417 197 V HA 0.492 4.765 4.120 0.255 0.000 0.291 197 V C 0.113 176.364 176.094 0.261 0.000 1.024 197 V CA -0.472 62.007 62.300 0.298 0.000 0.861 197 V CB 1.655 33.736 31.823 0.430 0.000 0.985 197 V HN 0.828 nan 8.190 nan 0.000 0.436 198 T N 4.704 119.330 114.554 0.120 0.000 2.770 198 T HA 0.609 5.112 4.350 0.255 0.000 0.283 198 T C -0.452 174.246 174.700 -0.003 0.000 0.988 198 T CA -0.360 61.799 62.100 0.100 0.000 0.957 198 T CB 1.483 70.395 68.868 0.074 0.000 0.930 198 T HN 0.342 nan 8.240 nan 0.000 0.443 199 V N 4.043 123.959 119.914 0.003 0.000 2.487 199 V HA 0.585 4.858 4.120 0.255 0.000 0.298 199 V C -0.140 175.942 176.094 -0.020 0.000 1.028 199 V CA -0.873 61.362 62.300 -0.108 0.000 0.860 199 V CB 1.893 33.572 31.823 -0.240 0.000 0.991 199 V HN 0.734 nan 8.190 nan 0.000 0.427 200 K N 4.299 124.659 120.400 -0.068 0.000 2.463 200 K HA 0.571 5.044 4.320 0.255 0.000 0.255 200 K C -1.986 174.652 176.600 0.064 0.000 0.942 200 K CA -0.535 55.762 56.287 0.017 0.000 0.814 200 K CB 1.569 34.075 32.500 0.011 0.000 1.122 200 K HN 0.576 nan 8.250 nan 0.000 0.425 201 F N 4.763 124.727 119.950 0.023 0.000 2.872 201 F HA 0.257 4.937 4.527 0.254 0.000 0.365 201 F C -0.641 175.293 175.800 0.222 0.000 1.296 201 F CA -0.659 57.429 58.000 0.147 0.000 1.199 201 F CB 0.796 39.891 39.000 0.158 0.000 1.687 201 F HN 0.436 nan 8.300 nan 0.000 0.604 202 K N 4.754 125.205 120.400 0.085 0.000 2.083 202 K HA 0.041 4.514 4.320 0.255 0.000 0.246 202 K C -1.214 175.455 176.600 0.114 0.000 1.160 202 K CA -0.133 56.221 56.287 0.112 0.000 1.060 202 K CB 0.186 32.725 32.500 0.065 0.000 1.417 202 K HN 0.506 nan 8.250 nan 0.000 0.329 203 W N 6.103 127.439 121.300 0.059 0.000 2.683 203 W HA 0.129 4.941 4.660 0.254 0.000 0.329 203 W C -0.970 175.685 176.519 0.225 0.000 1.037 203 W CA -1.579 55.840 57.345 0.123 0.000 1.232 203 W CB 0.811 30.374 29.460 0.172 0.000 1.390 203 W HN 0.510 nan 8.180 nan 0.000 0.465 204 W N 6.476 127.953 121.300 0.295 0.000 2.715 204 W HA 0.211 5.024 4.660 0.255 0.000 0.351 204 W C 1.130 177.857 176.519 0.347 0.000 1.406 204 W CA 2.408 59.904 57.345 0.252 0.000 1.354 204 W CB -0.074 29.457 29.460 0.118 0.000 1.453 204 W HN 0.882 nan 8.180 nan 0.000 0.572 205 G N 3.911 112.667 108.800 -0.073 0.000 2.176 205 G HA2 -0.322 3.791 3.960 0.255 0.000 0.253 205 G HA3 -0.322 3.791 3.960 0.255 0.000 0.253 205 G C 0.506 175.448 174.900 0.070 0.000 0.979 205 G CA 0.406 45.486 45.100 -0.032 0.000 0.641 205 G HN 0.564 nan 8.290 nan 0.000 0.530 206 L N -0.302 121.035 121.223 0.189 0.000 2.878 206 L HA 0.288 4.781 4.340 0.255 0.000 0.253 206 L C 2.358 179.358 176.870 0.216 0.000 1.135 206 L CA 0.842 55.770 54.840 0.146 0.000 0.943 206 L CB 0.035 42.149 42.059 0.092 0.000 1.307 206 L HN 0.331 nan 8.230 nan 0.000 0.545 207 Q N 1.478 121.455 119.800 0.295 0.000 2.047 207 Q HA -0.329 4.164 4.340 0.255 0.000 0.211 207 Q C 1.809 177.908 176.000 0.165 0.000 1.005 207 Q CA 2.902 58.886 55.803 0.301 0.000 0.866 207 Q CB -0.071 28.787 28.738 0.200 0.000 0.938 207 Q HN 0.441 nan 8.270 nan 0.000 0.414 208 N N -0.249 118.496 118.700 0.075 0.000 2.120 208 N HA -0.196 4.697 4.740 0.255 0.000 0.188 208 N C 1.605 177.131 175.510 0.026 0.000 1.024 208 N CA 1.690 54.761 53.050 0.036 0.000 0.852 208 N CB -0.094 38.390 38.487 -0.005 0.000 1.003 208 N HN 0.255 nan 8.380 nan 0.000 0.424 209 K N -0.180 120.220 120.400 -0.001 0.000 2.025 209 K HA -0.060 4.413 4.320 0.255 0.000 0.207 209 K C 1.582 178.184 176.600 0.003 0.000 1.049 209 K CA 1.374 57.636 56.287 -0.041 0.000 0.933 209 K CB -0.051 32.370 32.500 -0.132 0.000 0.714 209 K HN 0.050 nan 8.250 nan 0.000 0.438 210 V N 1.799 121.697 119.914 -0.027 0.000 2.453 210 V HA -0.146 4.127 4.120 0.255 0.000 0.247 210 V C 1.942 178.028 176.094 -0.014 0.000 1.048 210 V CA 1.677 63.926 62.300 -0.086 0.000 1.049 210 V CB -0.414 30.998 31.823 -0.686 0.000 0.672 210 V HN 0.358 nan 8.190 nan 0.000 0.457 211 E N 0.416 120.641 120.200 0.041 0.000 2.153 211 E HA -0.184 4.319 4.350 0.255 0.000 0.194 211 E C 1.985 178.659 176.600 0.123 0.000 0.988 211 E CA 1.097 57.547 56.400 0.083 0.000 0.811 211 E CB -0.188 29.590 29.700 0.130 0.000 0.746 211 E HN 0.600 nan 8.360 nan 0.000 0.466 212 N N 0.381 119.152 118.700 0.119 0.000 2.207 212 N HA -0.095 4.798 4.740 0.255 0.000 0.182 212 N C 1.714 177.303 175.510 0.131 0.000 1.020 212 N CA 0.576 53.701 53.050 0.126 0.000 0.858 212 N CB -0.157 38.376 38.487 0.076 0.000 0.991 212 N HN 0.124 nan 8.380 nan 0.000 0.427 213 F N 2.019 121.965 119.950 -0.007 0.000 2.134 213 F HA -0.064 4.618 4.527 0.258 0.000 0.299 213 F C 2.136 177.916 175.800 -0.032 0.000 1.097 213 F CA 1.084 59.082 58.000 -0.004 0.000 1.264 213 F CB -0.145 38.878 39.000 0.038 0.000 1.001 213 F HN -0.097 nan 8.300 nan 0.000 0.479 214 I N -0.335 120.092 120.570 -0.237 0.000 2.315 214 I HA -0.304 4.019 4.170 0.255 0.000 0.248 214 I C 2.417 178.302 176.117 -0.387 0.000 1.117 214 I CA 1.051 62.107 61.300 -0.407 0.000 1.404 214 I CB -0.743 37.105 38.000 -0.253 0.000 1.071 214 I HN 0.227 nan 8.210 nan 0.000 0.419 215 H N 1.351 120.306 119.070 -0.191 0.000 2.353 215 H HA -0.113 4.594 4.556 0.253 0.000 0.300 215 H C 2.182 177.382 175.328 -0.212 0.000 1.090 215 H CA 1.190 57.158 56.048 -0.133 0.000 1.327 215 H CB 0.052 29.826 29.762 0.020 0.000 1.383 215 H HN 0.150 nan 8.280 nan 0.000 0.508 216 K N 0.699 121.053 120.400 -0.076 0.000 2.103 216 K HA -0.114 4.359 4.320 0.255 0.000 0.207 216 K C 2.056 178.492 176.600 -0.272 0.000 1.048 216 K CA 0.795 57.007 56.287 -0.125 0.000 0.930 216 K CB -0.078 32.380 32.500 -0.070 0.000 0.716 216 K HN 0.374 nan 8.250 nan 0.000 0.444 217 Q N 0.639 120.172 119.800 -0.445 0.000 2.172 217 Q HA -0.085 4.408 4.340 0.255 0.000 0.200 217 Q C 1.880 177.596 176.000 -0.472 0.000 0.964 217 Q CA 0.962 56.489 55.803 -0.461 0.000 0.855 217 Q CB 0.040 28.411 28.738 -0.611 0.000 0.918 217 Q HN 0.319 nan 8.270 nan 0.000 0.444 218 E N 0.744 120.589 120.200 -0.590 0.000 2.072 218 E HA -0.136 4.367 4.350 0.255 0.000 0.190 218 E C 1.863 177.723 176.600 -1.234 0.000 0.982 218 E CA 0.694 56.529 56.400 -0.942 0.000 0.803 218 E CB -0.028 29.090 29.700 -0.970 0.000 0.755 218 E HN 0.314 nan 8.360 nan 0.000 0.453 219 K N 1.172 121.060 120.400 -0.854 0.000 2.057 219 K HA -0.149 4.324 4.320 0.255 0.000 0.207 219 K C 2.276 178.709 176.600 -0.278 0.000 1.049 219 K CA 1.050 56.971 56.287 -0.611 0.000 0.931 219 K CB 0.025 32.410 32.500 -0.191 0.000 0.714 219 K HN -0.092 nan 8.250 nan 0.000 0.440 220 R N 0.687 121.045 120.500 -0.237 0.000 2.073 220 R HA -0.153 4.340 4.340 0.255 0.000 0.234 220 R C 2.428 178.684 176.300 -0.073 0.000 1.134 220 R CA 1.437 57.472 56.100 -0.109 0.000 0.952 220 R CB -0.371 29.861 30.300 -0.114 0.000 0.850 220 R HN 0.259 nan 8.270 nan 0.000 0.433 221 L N 0.591 121.713 121.223 -0.168 0.000 2.046 221 L HA -0.111 4.382 4.340 0.255 0.000 0.208 221 L C 1.948 178.943 176.870 0.208 0.000 1.077 221 L CA 1.747 56.560 54.840 -0.045 0.000 0.747 221 L CB -0.565 41.399 42.059 -0.159 0.000 0.896 221 L HN 0.214 nan 8.230 nan 0.000 0.432 222 F N -0.913 119.040 119.950 0.005 0.000 2.171 222 F HA -0.238 4.455 4.527 0.276 0.000 0.300 222 F C 2.257 178.249 175.800 0.321 0.000 1.090 222 F CA 0.981 59.091 58.000 0.184 0.000 1.293 222 F CB -0.733 38.299 39.000 0.053 0.000 1.013 222 F HN 0.130 nan 8.300 nan 0.000 0.486 223 T N -0.042 114.720 114.554 0.347 0.000 2.643 223 T HA -0.169 4.334 4.350 0.255 0.000 0.264 223 T C 1.594 176.418 174.700 0.206 0.000 1.045 223 T CA 1.464 63.717 62.100 0.255 0.000 1.155 223 T CB -0.417 68.545 68.868 0.156 0.000 0.863 223 T HN 0.152 nan 8.240 nan 0.000 0.420 224 N N 0.895 119.683 118.700 0.147 0.000 2.120 224 N HA -0.037 4.856 4.740 0.255 0.000 0.188 224 N C 1.566 177.095 175.510 0.032 0.000 1.024 224 N CA 0.817 53.907 53.050 0.066 0.000 0.852 224 N CB -0.675 37.841 38.487 0.048 0.000 1.003 224 N HN 0.356 nan 8.380 nan 0.000 0.424 225 F N 1.543 121.476 119.950 -0.028 0.000 2.095 225 F HA -0.191 4.481 4.527 0.242 0.000 0.298 225 F C 2.134 177.786 175.800 -0.247 0.000 1.104 225 F CA 1.770 59.684 58.000 -0.143 0.000 1.232 225 F CB -0.439 38.491 39.000 -0.117 0.000 0.987 225 F HN 0.128 nan 8.300 nan 0.000 0.475 226 H N -0.774 118.369 119.070 0.122 0.000 2.462 226 H HA 0.067 4.772 4.556 0.249 0.000 0.292 226 H C 2.248 177.539 175.328 -0.062 0.000 1.049 226 H CA 1.261 57.334 56.048 0.042 0.000 1.334 226 H CB -0.114 29.789 29.762 0.234 0.000 1.404 226 H HN 0.190 nan 8.280 nan 0.000 0.544 227 R N 0.322 120.817 120.500 -0.009 0.000 2.092 227 R HA -0.094 4.399 4.340 0.255 0.000 0.231 227 R C 2.009 178.136 176.300 -0.289 0.000 1.119 227 R CA 1.253 57.307 56.100 -0.077 0.000 0.970 227 R CB 0.032 30.299 30.300 -0.056 0.000 0.864 227 R HN 0.497 nan 8.270 nan 0.000 0.440 228 Q N 0.470 119.944 119.800 -0.543 0.000 2.083 228 Q HA -0.113 4.380 4.340 0.255 0.000 0.198 228 Q C 2.231 177.505 176.000 -1.210 0.000 0.969 228 Q CA 1.013 56.125 55.803 -1.153 0.000 0.838 228 Q CB -0.113 27.730 28.738 -1.491 0.000 0.900 228 Q HN 0.302 nan 8.270 nan 0.000 0.436 229 L N 0.177 120.959 121.223 -0.735 0.000 2.042 229 L HA -0.203 4.290 4.340 0.255 0.000 0.210 229 L C 2.259 179.223 176.870 0.155 0.000 1.076 229 L CA 1.302 55.995 54.840 -0.245 0.000 0.749 229 L CB -0.235 41.615 42.059 -0.349 0.000 0.893 229 L HN 0.159 nan 8.230 nan 0.000 0.432 230 F N 0.072 119.972 119.950 -0.082 0.000 2.113 230 F HA -0.241 4.435 4.527 0.248 0.000 0.297 230 F C 2.395 177.997 175.800 -0.330 0.000 1.103 230 F CA 1.760 59.737 58.000 -0.039 0.000 1.248 230 F CB -0.779 38.182 39.000 -0.065 0.000 0.999 230 F HN 0.116 nan 8.300 nan 0.000 0.475 231 C N -0.374 118.514 119.300 -0.687 0.000 2.422 231 C HA -0.161 4.452 4.460 0.255 0.000 0.286 231 C C 1.889 176.266 174.990 -1.023 0.000 1.412 231 C CA 0.242 58.400 59.018 -1.435 0.000 1.786 231 C CB -1.853 25.348 27.740 -0.898 0.000 1.835 231 C HN 0.636 nan 8.230 nan 0.000 0.533 232 W N -0.062 120.952 121.300 -0.477 0.000 3.316 232 W HA 0.295 5.105 4.660 0.251 0.000 0.327 232 W C 1.725 177.961 176.519 -0.470 0.000 1.232 232 W CA -0.761 56.432 57.345 -0.253 0.000 1.805 232 W CB -1.172 28.369 29.460 0.135 0.000 1.090 232 W HN 0.233 nan 8.180 nan 0.000 0.654 233 L N 1.476 122.418 121.223 -0.469 0.000 2.051 233 L HA -0.261 4.232 4.340 0.255 0.000 0.214 233 L C 1.713 178.056 176.870 -0.878 0.000 1.076 233 L CA 2.205 56.484 54.840 -0.934 0.000 0.758 233 L CB -0.600 41.091 42.059 -0.614 0.000 0.890 233 L HN -0.182 nan 8.230 nan 0.000 0.433 234 D N -0.739 119.422 120.400 -0.399 0.000 2.264 234 D HA -0.136 4.657 4.640 0.255 0.000 0.208 234 D C 2.023 178.128 176.300 -0.325 0.000 0.966 234 D CA 0.892 54.715 54.000 -0.295 0.000 0.864 234 D CB 0.017 40.755 40.800 -0.103 0.000 0.933 234 D HN 0.504 nan 8.370 nan 0.000 0.499 235 K N 0.064 120.237 120.400 -0.378 0.000 2.243 235 K HA -0.013 4.460 4.320 0.255 0.000 0.201 235 K C 1.770 178.085 176.600 -0.476 0.000 1.051 235 K CA 0.579 56.646 56.287 -0.366 0.000 0.970 235 K CB 0.195 32.489 32.500 -0.344 0.000 0.755 235 K HN 0.387 nan 8.250 nan 0.000 0.465 236 W N -1.782 119.196 121.300 -0.537 0.000 2.592 236 W HA 0.216 5.028 4.660 0.253 0.000 0.306 236 W C 0.995 177.379 176.519 -0.224 0.000 0.991 236 W CA -0.238 56.815 57.345 -0.486 0.000 1.430 236 W CB -0.531 28.518 29.460 -0.685 0.000 1.017 236 W HN -0.255 nan 8.180 nan 0.000 0.557 237 V N 2.940 122.523 119.914 -0.553 0.000 2.469 237 V HA -0.259 4.014 4.120 0.255 0.000 0.251 237 V C 1.554 177.607 176.094 -0.068 0.000 1.064 237 V CA 2.699 64.782 62.300 -0.360 0.000 1.066 237 V CB -0.307 31.203 31.823 -0.521 0.000 0.667 237 V HN -0.008 nan 8.190 nan 0.000 0.461 238 D N -0.428 119.923 120.400 -0.082 0.000 2.339 238 D HA 0.178 4.971 4.640 0.255 0.000 0.217 238 D C 0.712 177.017 176.300 0.008 0.000 1.050 238 D CA 0.085 54.065 54.000 -0.033 0.000 0.856 238 D CB 0.105 40.872 40.800 -0.055 0.000 0.922 238 D HN 0.392 nan 8.370 nan 0.000 0.518 239 L N 1.138 122.386 121.223 0.042 0.000 2.417 239 L HA 0.158 4.651 4.340 0.255 0.000 0.268 239 L C 1.308 178.215 176.870 0.062 0.000 1.158 239 L CA -0.124 54.749 54.840 0.056 0.000 0.819 239 L CB 0.904 43.014 42.059 0.086 0.000 1.112 239 L HN -0.059 nan 8.230 nan 0.000 0.458 240 T N -1.670 112.909 114.554 0.041 0.000 2.910 240 T HA 0.307 4.810 4.350 0.255 0.000 0.279 240 T C 1.104 175.818 174.700 0.024 0.000 0.989 240 T CA -0.950 61.170 62.100 0.034 0.000 0.968 240 T CB 1.185 70.067 68.868 0.024 0.000 1.135 240 T HN 0.422 nan 8.240 nan 0.000 0.562 241 M N 0.368 119.976 119.600 0.014 0.000 2.296 241 M HA -0.041 4.592 4.480 0.255 0.000 0.265 241 M C 1.593 177.894 176.300 0.002 0.000 1.064 241 M CA 1.254 56.553 55.300 -0.002 0.000 1.109 241 M CB -1.286 31.312 32.600 -0.003 0.000 1.396 241 M HN 0.701 nan 8.290 nan 0.000 0.430 242 D N 0.925 121.330 120.400 0.008 0.000 2.178 242 D HA -0.134 4.659 4.640 0.255 0.000 0.202 242 D C 1.482 177.787 176.300 0.008 0.000 0.974 242 D CA 0.997 55.001 54.000 0.007 0.000 0.841 242 D CB 0.034 40.839 40.800 0.009 0.000 0.953 242 D HN 0.326 nan 8.370 nan 0.000 0.478 243 D N 0.075 120.483 120.400 0.014 0.000 2.144 243 D HA -0.115 4.678 4.640 0.255 0.000 0.200 243 D C 2.180 178.492 176.300 0.020 0.000 0.978 243 D CA 0.288 54.300 54.000 0.019 0.000 0.833 243 D CB 0.269 41.087 40.800 0.030 0.000 0.961 243 D HN 0.248 nan 8.370 nan 0.000 0.470 244 I N 1.345 121.925 120.570 0.016 0.000 2.142 244 I HA -0.211 4.112 4.170 0.255 0.000 0.240 244 I C 2.519 178.630 176.117 -0.010 0.000 1.078 244 I CA 0.945 62.248 61.300 0.005 0.000 1.343 244 I CB -0.918 37.071 38.000 -0.018 0.000 1.046 244 I HN -0.038 nan 8.210 nan 0.000 0.405 245 R N 0.957 121.450 120.500 -0.011 0.000 2.112 245 R HA -0.190 4.303 4.340 0.255 0.000 0.242 245 R C 2.391 178.683 176.300 -0.013 0.000 1.137 245 R CA 1.606 57.698 56.100 -0.012 0.000 0.944 245 R CB -0.634 29.663 30.300 -0.006 0.000 0.857 245 R HN 0.415 nan 8.270 nan 0.000 0.435 246 R N -0.363 120.133 120.500 -0.007 0.000 2.073 246 R HA -0.047 4.445 4.340 0.255 0.000 0.234 246 R C 2.493 178.784 176.300 -0.015 0.000 1.134 246 R CA 1.857 57.952 56.100 -0.009 0.000 0.952 246 R CB -0.311 29.987 30.300 -0.004 0.000 0.850 246 R HN 0.211 nan 8.270 nan 0.000 0.433 247 M N 0.305 119.897 119.600 -0.012 0.000 2.202 247 M HA -0.180 4.453 4.480 0.255 0.000 0.262 247 M C 1.825 178.098 176.300 -0.044 0.000 1.063 247 M CA 1.574 56.861 55.300 -0.022 0.000 1.097 247 M CB -0.139 32.460 32.600 -0.002 0.000 1.382 247 M HN 0.193 nan 8.290 nan 0.000 0.413 248 E N 0.244 120.418 120.200 -0.043 0.000 2.107 248 E HA -0.168 4.335 4.350 0.255 0.000 0.191 248 E C 1.785 178.355 176.600 -0.051 0.000 0.982 248 E CA 1.023 57.389 56.400 -0.055 0.000 0.809 248 E CB -0.073 29.597 29.700 -0.051 0.000 0.756 248 E HN 0.615 nan 8.360 nan 0.000 0.459 249 E N 0.901 121.078 120.200 -0.038 0.000 2.150 249 E HA -0.180 4.323 4.350 0.255 0.000 0.193 249 E C 1.848 178.425 176.600 -0.038 0.000 0.985 249 E CA 0.837 57.216 56.400 -0.034 0.000 0.814 249 E CB -0.034 29.652 29.700 -0.024 0.000 0.752 249 E HN 0.343 nan 8.360 nan 0.000 0.466 250 E N 0.472 120.648 120.200 -0.040 0.000 2.076 250 E HA -0.078 4.425 4.350 0.255 0.000 0.190 250 E C 2.099 178.667 176.600 -0.054 0.000 0.979 250 E CA 1.141 57.516 56.400 -0.042 0.000 0.807 250 E CB -0.039 29.638 29.700 -0.039 0.000 0.761 250 E HN 0.097 nan 8.360 nan 0.000 0.454 251 T N 1.733 116.248 114.554 -0.065 0.000 2.720 251 T HA -0.182 4.321 4.350 0.255 0.000 0.268 251 T C 1.777 176.434 174.700 -0.071 0.000 1.037 251 T CA 1.192 63.245 62.100 -0.079 0.000 1.144 251 T CB -0.096 68.714 68.868 -0.097 0.000 0.864 251 T HN 0.022 nan 8.240 nan 0.000 0.444 252 K N 1.370 121.730 120.400 -0.066 0.000 2.063 252 K HA -0.123 4.350 4.320 0.255 0.000 0.208 252 K C 2.326 178.891 176.600 -0.057 0.000 1.048 252 K CA 1.443 57.690 56.287 -0.066 0.000 0.928 252 K CB -0.206 32.257 32.500 -0.062 0.000 0.713 252 K HN 0.322 nan 8.250 nan 0.000 0.442 253 R N 0.397 120.867 120.500 -0.050 0.000 2.073 253 R HA -0.106 4.387 4.340 0.255 0.000 0.234 253 R C 2.681 178.953 176.300 -0.046 0.000 1.134 253 R CA 1.828 57.901 56.100 -0.044 0.000 0.952 253 R CB -0.314 29.962 30.300 -0.038 0.000 0.850 253 R HN 0.374 nan 8.270 nan 0.000 0.433 254 Q N 0.640 120.410 119.800 -0.050 0.000 2.061 254 Q HA -0.175 4.318 4.340 0.255 0.000 0.204 254 Q C 2.279 178.249 176.000 -0.050 0.000 0.984 254 Q CA 1.425 57.198 55.803 -0.050 0.000 0.846 254 Q CB -0.259 28.444 28.738 -0.059 0.000 0.902 254 Q HN 0.356 nan 8.270 nan 0.000 0.421 255 L N 0.769 121.960 121.223 -0.053 0.000 2.042 255 L HA -0.241 4.252 4.340 0.255 0.000 0.210 255 L C 1.909 178.752 176.870 -0.045 0.000 1.076 255 L CA 1.073 55.885 54.840 -0.047 0.000 0.749 255 L CB -0.492 41.535 42.059 -0.052 0.000 0.893 255 L HN 0.235 nan 8.230 nan 0.000 0.432 256 D N -0.054 120.317 120.400 -0.049 0.000 2.084 256 D HA -0.176 4.617 4.640 0.255 0.000 0.194 256 D C 2.095 178.366 176.300 -0.049 0.000 0.990 256 D CA 1.176 55.145 54.000 -0.051 0.000 0.826 256 D CB -0.130 40.640 40.800 -0.050 0.000 0.971 256 D HN 0.352 nan 8.370 nan 0.000 0.453 257 E N 0.166 120.339 120.200 -0.044 0.000 2.049 257 E HA -0.167 4.336 4.350 0.255 0.000 0.198 257 E C 2.274 178.851 176.600 -0.039 0.000 1.007 257 E CA 1.047 57.423 56.400 -0.040 0.000 0.809 257 E CB -0.129 29.549 29.700 -0.037 0.000 0.749 257 E HN 0.236 nan 8.360 nan 0.000 0.450 258 M N -0.015 119.562 119.600 -0.038 0.000 2.149 258 M HA -0.187 4.446 4.480 0.255 0.000 0.261 258 M C 2.458 178.737 176.300 -0.035 0.000 1.064 258 M CA 1.289 56.568 55.300 -0.034 0.000 1.102 258 M CB -0.200 32.381 32.600 -0.032 0.000 1.369 258 M HN -0.003 nan 8.290 nan 0.000 0.408 259 R N -0.059 120.416 120.500 -0.042 0.000 2.120 259 R HA -0.153 4.340 4.340 0.255 0.000 0.234 259 R C 2.142 178.404 176.300 -0.063 0.000 1.123 259 R CA 1.234 57.302 56.100 -0.053 0.000 0.975 259 R CB 0.102 30.362 30.300 -0.067 0.000 0.866 259 R HN 0.382 nan 8.270 nan 0.000 0.446 260 Q N -0.199 119.566 119.800 -0.058 0.000 2.204 260 Q HA -0.004 4.489 4.340 0.255 0.000 0.198 260 Q C 1.515 177.490 176.000 -0.043 0.000 0.946 260 Q CA 0.990 56.760 55.803 -0.056 0.000 0.859 260 Q CB 0.358 29.064 28.738 -0.053 0.000 0.946 260 Q HN 0.283 nan 8.270 nan 0.000 0.474 261 K N 0.649 121.027 120.400 -0.036 0.000 2.118 261 K HA 0.033 4.506 4.320 0.255 0.000 0.214 261 K C 0.267 176.851 176.600 -0.026 0.000 1.023 261 K CA 0.008 56.277 56.287 -0.029 0.000 0.948 261 K CB -0.501 31.983 32.500 -0.027 0.000 0.851 261 K HN 0.120 nan 8.250 nan 0.000 0.455 262 D N 2.825 123.211 120.400 -0.024 0.000 2.567 262 D HA -0.059 4.734 4.640 0.255 0.000 0.228 262 D C -2.090 174.199 176.300 -0.019 0.000 1.185 262 D CA -0.203 53.785 54.000 -0.020 0.000 0.874 262 D CB -0.091 40.698 40.800 -0.019 0.000 1.219 262 D HN 0.125 nan 8.370 nan 0.000 0.494 263 P HA 0.102 nan 4.420 nan 0.000 0.279 263 P C -0.391 176.904 177.300 -0.009 0.000 1.276 263 P CA -0.627 62.465 63.100 -0.012 0.000 0.801 263 P CB 0.634 32.328 31.700 -0.009 0.000 1.127 264 V N 0.941 120.850 119.914 -0.007 0.000 2.694 264 V HA -0.003 4.270 4.120 0.255 0.000 0.306 264 V C 0.936 177.031 176.094 0.003 0.000 1.054 264 V CA 1.015 63.315 62.300 -0.002 0.000 1.161 264 V CB -1.015 30.808 31.823 -0.000 0.000 0.916 264 V HN 0.729 nan 8.190 nan 0.000 0.490 265 K N 2.952 123.357 120.400 0.008 0.000 2.522 265 K HA 0.886 5.359 4.320 0.255 0.000 0.275 265 K C -0.060 176.550 176.600 0.017 0.000 1.006 265 K CA -0.312 55.982 56.287 0.011 0.000 0.890 265 K CB 2.198 34.703 32.500 0.008 0.000 1.475 265 K HN 1.221 nan 8.250 nan 0.000 0.441 266 G N 0.513 109.325 108.800 0.020 0.000 2.428 266 G HA2 -0.108 4.005 3.960 0.255 0.000 0.202 266 G HA3 -0.108 4.005 3.960 0.255 0.000 0.202 266 G C -0.820 174.093 174.900 0.023 0.000 1.247 266 G CA -0.566 44.550 45.100 0.026 0.000 1.020 266 G HN 0.585 nan 8.290 nan 0.000 0.529 267 M N 2.487 122.100 119.600 0.022 0.000 2.364 267 M HA 0.284 4.917 4.480 0.255 0.000 0.342 267 M C 1.347 177.658 176.300 0.018 0.000 1.601 267 M CA 0.603 55.915 55.300 0.020 0.000 1.156 267 M CB 0.074 32.683 32.600 0.015 0.000 1.912 267 M HN 0.831 nan 8.290 nan 0.000 0.460 268 T N 1.078 115.644 114.554 0.020 0.000 2.898 268 T HA 0.534 5.037 4.350 0.255 0.000 0.301 268 T C 0.627 175.340 174.700 0.022 0.000 1.049 268 T CA -1.042 61.069 62.100 0.018 0.000 1.095 268 T CB 0.945 69.824 68.868 0.018 0.000 0.976 268 T HN 0.724 nan 8.240 nan 0.000 0.539 269 A N 2.432 125.262 122.820 0.017 0.000 2.577 269 A HA 0.464 4.937 4.320 0.255 0.000 0.233 269 A C 0.613 178.219 177.584 0.037 0.000 1.076 269 A CA 0.238 52.288 52.037 0.021 0.000 0.767 269 A CB -0.465 18.537 19.000 0.003 0.000 1.017 269 A HN 1.207 nan 8.150 nan 0.000 0.511 270 D N 0.000 120.435 120.400 0.058 0.000 6.856 270 D HA 0.000 4.793 4.640 0.255 0.000 0.175 270 D CA 0.000 54.043 54.000 0.071 0.000 0.868 270 D CB 0.000 40.840 40.800 0.067 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683