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 2wl3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVTELGYLG LSVSNLDAWR DYAAGIXGXQ VVDDGEDDRI YLRXDRWHHR DATA SEQUENCE IVLHADGSDD LAYIGWRVAG PVELDELAEQ LKNAGIPFEV ASDADAAERR DATA SEQUENCE VLGLVKLHDP GGNPTEIFYG PQVDTSSPFH PGRPXFGKFV TEGQGLGHII DATA SEQUENCE IREDDVEEAT RFYRLLGLEG AVEYKFALPN GAVGTPVFXH CNDRHHSLAF DATA SEQUENCE GVGPXDKRIN HLXIEYTHLD DLGYAHDLVR QQKIDVTLQI GKHSNDEALT DATA SEQUENCE FYCANPSGWL WEPGWGSRPA PAQQEHYLRD IFGHDN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.529 177.584 -0.092 0.000 1.274 2 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 3 K N 0.449 120.798 120.400 -0.085 0.000 2.443 3 K HA 0.701 5.020 4.320 -0.001 0.000 0.251 3 K C -0.109 176.437 176.600 -0.089 0.000 0.972 3 K CA -0.844 55.382 56.287 -0.101 0.000 0.833 3 K CB 2.478 34.928 32.500 -0.084 0.000 1.317 3 K HN 1.181 nan 8.250 nan 0.000 0.441 4 V N -0.961 118.888 119.914 -0.110 0.000 2.843 4 V HA 0.113 4.233 4.120 -0.001 0.000 0.305 4 V C 0.811 176.903 176.094 -0.003 0.000 1.065 4 V CA 0.578 62.844 62.300 -0.056 0.000 1.116 4 V CB 0.976 32.766 31.823 -0.055 0.000 0.968 4 V HN 1.055 nan 8.190 nan 0.000 0.487 5 T N -0.168 114.410 114.554 0.040 0.000 2.969 5 T HA 0.341 4.691 4.350 -0.001 0.000 0.250 5 T C 0.289 175.056 174.700 0.111 0.000 1.021 5 T CA 0.504 62.640 62.100 0.059 0.000 1.003 5 T CB -0.281 68.614 68.868 0.044 0.000 1.040 5 T HN 1.137 nan 8.240 nan 0.000 0.492 6 E N 0.427 120.726 120.200 0.165 0.000 2.388 6 E HA 0.482 4.832 4.350 -0.001 0.000 0.280 6 E C -1.673 175.071 176.600 0.240 0.000 1.019 6 E CA -1.238 55.269 56.400 0.178 0.000 0.806 6 E CB 0.779 30.539 29.700 0.100 0.000 1.246 6 E HN 0.046 nan 8.360 nan 0.000 0.443 7 L N 2.799 124.089 121.223 0.112 0.000 2.407 7 L HA 0.418 4.758 4.340 -0.001 0.000 0.282 7 L C 0.819 177.579 176.870 -0.183 0.000 1.110 7 L CA 0.863 55.544 54.840 -0.264 0.000 0.863 7 L CB 0.559 42.367 42.059 -0.419 0.000 1.207 7 L HN 0.859 nan 8.230 nan 0.000 0.454 8 G N 5.037 113.810 108.800 -0.046 0.000 2.411 8 G HA2 0.013 3.972 3.960 -0.001 0.000 0.213 8 G HA3 0.013 3.972 3.960 -0.001 0.000 0.213 8 G C -0.146 174.814 174.900 0.101 0.000 1.166 8 G CA 0.903 46.135 45.100 0.219 0.000 0.802 8 G HN 0.694 nan 8.290 nan 0.000 0.533 9 Y N -2.247 118.093 120.300 0.066 0.000 2.624 9 Y HA 0.724 5.273 4.550 -0.001 0.000 0.334 9 Y C -1.423 174.465 175.900 -0.020 0.000 1.155 9 Y CA -1.782 56.327 58.100 0.015 0.000 1.046 9 Y CB 0.986 39.515 38.460 0.115 0.000 1.316 9 Y HN -0.068 nan 8.280 nan 0.000 0.457 10 L N 2.108 123.472 121.223 0.235 0.000 2.354 10 L HA 0.874 5.213 4.340 -0.001 0.000 0.269 10 L C 0.052 176.905 176.870 -0.028 0.000 1.005 10 L CA -1.235 53.645 54.840 0.068 0.000 0.819 10 L CB 2.368 44.417 42.059 -0.017 0.000 1.311 10 L HN 1.019 nan 8.230 nan 0.000 0.423 11 G N 2.642 111.139 108.800 -0.504 0.000 2.417 11 G HA2 0.688 4.648 3.960 -0.001 0.000 0.320 11 G HA3 0.688 4.648 3.960 -0.001 0.000 0.320 11 G C -0.972 173.668 174.900 -0.433 0.000 1.204 11 G CA -0.415 44.190 45.100 -0.825 0.000 0.923 11 G HN 0.349 nan 8.290 nan 0.000 0.466 12 L N 1.737 122.850 121.223 -0.183 0.000 2.333 12 L HA 0.381 4.721 4.340 -0.001 0.000 0.280 12 L C 0.173 177.009 176.870 -0.056 0.000 1.004 12 L CA -0.803 53.970 54.840 -0.111 0.000 0.820 12 L CB 2.175 44.147 42.059 -0.145 0.000 1.247 12 L HN 0.381 nan 8.230 nan 0.000 0.416 13 S N 2.780 118.462 115.700 -0.029 0.000 2.448 13 S HA 0.417 4.886 4.470 -0.001 0.000 0.279 13 S C -0.036 174.574 174.600 0.017 0.000 1.195 13 S CA -0.586 57.617 58.200 0.005 0.000 1.051 13 S CB 0.873 64.077 63.200 0.006 0.000 0.948 13 S HN 0.426 nan 8.310 nan 0.000 0.493 14 V N 1.491 121.398 119.914 -0.011 0.000 2.960 14 V HA 0.756 4.875 4.120 -0.001 0.000 0.315 14 V C 0.588 176.729 176.094 0.079 0.000 1.087 14 V CA -0.630 61.691 62.300 0.035 0.000 0.982 14 V CB 1.868 33.598 31.823 -0.155 0.000 1.039 14 V HN 0.728 nan 8.190 nan 0.000 0.437 15 S N 0.411 116.190 115.700 0.132 0.000 2.502 15 S HA 0.265 4.735 4.470 -0.001 0.000 0.215 15 S C 0.601 175.255 174.600 0.091 0.000 1.009 15 S CA 0.368 58.623 58.200 0.092 0.000 0.908 15 S CB -0.250 62.998 63.200 0.080 0.000 0.801 15 S HN 0.911 nan 8.310 nan 0.000 0.505 16 N N 0.890 119.677 118.700 0.145 0.000 2.648 16 N HA 0.396 5.135 4.740 -0.001 0.000 0.261 16 N C 0.288 175.910 175.510 0.186 0.000 1.138 16 N CA -0.309 52.813 53.050 0.119 0.000 0.804 16 N CB 0.811 39.335 38.487 0.062 0.000 1.237 16 N HN 0.179 nan 8.380 nan 0.000 0.532 17 L N 0.939 122.236 121.223 0.123 0.000 2.046 17 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 17 L C 1.179 178.128 176.870 0.131 0.000 1.077 17 L CA 1.167 56.078 54.840 0.120 0.000 0.747 17 L CB -0.059 42.027 42.059 0.045 0.000 0.896 17 L HN 0.397 nan 8.230 nan 0.000 0.432 18 D N 0.273 120.721 120.400 0.080 0.000 2.104 18 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 18 D C 2.216 178.546 176.300 0.051 0.000 0.994 18 D CA 1.613 55.648 54.000 0.057 0.000 0.830 18 D CB -0.160 40.659 40.800 0.031 0.000 0.959 18 D HN 0.333 nan 8.370 nan 0.000 0.452 19 A N -0.154 122.679 122.820 0.022 0.000 1.933 19 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 19 A C 2.153 179.681 177.584 -0.093 0.000 1.175 19 A CA 1.177 53.171 52.037 -0.071 0.000 0.628 19 A CB -1.171 17.731 19.000 -0.163 0.000 0.814 19 A HN 0.313 nan 8.150 nan 0.000 0.444 20 W N -0.219 121.043 121.300 -0.063 0.000 2.402 20 W HA -0.052 4.607 4.660 -0.001 0.000 0.286 20 W C 2.599 179.126 176.519 0.013 0.000 1.221 20 W CA 1.357 58.666 57.345 -0.060 0.000 1.257 20 W CB -0.043 29.365 29.460 -0.086 0.000 1.120 20 W HN 0.255 nan 8.180 nan 0.000 0.551 21 R N -0.001 120.637 120.500 0.229 0.000 2.075 21 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 21 R C 1.650 178.019 176.300 0.115 0.000 1.126 21 R CA 1.689 57.883 56.100 0.157 0.000 0.963 21 R CB -0.652 29.712 30.300 0.107 0.000 0.858 21 R HN 0.075 nan 8.270 nan 0.000 0.435 22 D N -0.244 120.204 120.400 0.080 0.000 2.123 22 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 22 D C 1.566 177.901 176.300 0.059 0.000 0.992 22 D CA 1.262 55.294 54.000 0.053 0.000 0.833 22 D CB -0.271 40.543 40.800 0.023 0.000 0.954 22 D HN 0.217 nan 8.370 nan 0.000 0.455 23 Y N 1.344 121.582 120.300 -0.104 0.000 2.134 23 Y HA 0.007 4.557 4.550 -0.001 0.000 0.283 23 Y C 2.359 178.224 175.900 -0.058 0.000 1.108 23 Y CA 1.789 59.779 58.100 -0.185 0.000 1.096 23 Y CB -0.570 37.590 38.460 -0.499 0.000 1.005 23 Y HN -0.069 nan 8.280 nan 0.000 0.487 24 A N 0.208 123.078 122.820 0.083 0.000 1.933 24 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 24 A C 2.225 179.927 177.584 0.195 0.000 1.175 24 A CA 2.110 54.255 52.037 0.180 0.000 0.628 24 A CB -1.366 17.894 19.000 0.433 0.000 0.814 24 A HN 0.620 nan 8.150 nan 0.000 0.444 25 A N -1.061 121.855 122.820 0.160 0.000 1.881 25 A HA 0.376 4.696 4.320 -0.001 0.000 0.210 25 A C 2.398 180.040 177.584 0.097 0.000 1.239 25 A CA 1.250 53.373 52.037 0.143 0.000 0.629 25 A CB -1.346 17.728 19.000 0.122 0.000 0.906 25 A HN 0.724 nan 8.150 nan 0.000 0.460 26 G N -0.186 108.655 108.800 0.068 0.000 2.462 26 G HA2 0.006 3.966 3.960 -0.001 0.000 0.220 26 G HA3 0.006 3.966 3.960 -0.001 0.000 0.220 26 G C 0.804 175.744 174.900 0.066 0.000 1.121 26 G CA 0.918 46.050 45.100 0.054 0.000 0.758 26 G HN 0.445 nan 8.290 nan 0.000 0.559 32 V N 3.332 123.312 119.914 0.109 0.000 2.530 32 V HA 0.369 4.488 4.120 -0.001 0.000 0.282 32 V C -0.170 175.981 176.094 0.095 0.000 1.048 32 V CA -0.263 62.099 62.300 0.104 0.000 0.997 32 V CB 1.383 33.259 31.823 0.088 0.000 0.987 32 V HN 0.529 nan 8.190 nan 0.000 0.477 33 V N 4.267 124.249 119.914 0.112 0.000 2.378 33 V HA 0.401 4.520 4.120 -0.001 0.000 0.288 33 V C -0.428 175.785 176.094 0.198 0.000 1.016 33 V CA -0.539 61.827 62.300 0.110 0.000 0.840 33 V CB 1.745 33.555 31.823 -0.023 0.000 0.994 33 V HN 0.891 nan 8.190 nan 0.000 0.431 34 D N 3.259 123.748 120.400 0.147 0.000 2.414 34 D HA 0.297 4.936 4.640 -0.001 0.000 0.232 34 D C -0.116 176.274 176.300 0.150 0.000 1.070 34 D CA -0.361 53.724 54.000 0.141 0.000 0.839 34 D CB 1.764 42.611 40.800 0.077 0.000 1.079 34 D HN 0.454 nan 8.370 nan 0.000 0.521 35 D N 2.441 122.970 120.400 0.214 0.000 2.395 35 D HA 0.212 4.852 4.640 -0.001 0.000 0.226 35 D C 1.406 177.768 176.300 0.104 0.000 1.146 35 D CA 0.236 54.332 54.000 0.160 0.000 0.830 35 D CB 0.238 41.150 40.800 0.186 0.000 0.958 35 D HN 0.756 nan 8.370 nan 0.000 0.501 36 G N 1.242 110.090 108.800 0.081 0.000 2.148 36 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 36 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 36 G C 0.212 175.136 174.900 0.040 0.000 0.981 36 G CA -0.085 45.045 45.100 0.049 0.000 0.670 36 G HN 0.361 nan 8.290 nan 0.000 0.528 37 E N 0.543 120.772 120.200 0.047 0.000 2.366 37 E HA 0.363 4.713 4.350 -0.001 0.000 0.266 37 E C 1.276 177.876 176.600 -0.001 0.000 1.051 37 E CA 0.126 56.540 56.400 0.023 0.000 0.884 37 E CB 0.561 30.274 29.700 0.022 0.000 1.006 37 E HN 0.373 nan 8.360 nan 0.000 0.417 38 D N 1.660 122.059 120.400 -0.001 0.000 2.277 38 D HA -0.154 4.485 4.640 -0.001 0.000 0.208 38 D C 0.620 176.913 176.300 -0.013 0.000 0.962 38 D CA 0.730 54.728 54.000 -0.002 0.000 0.865 38 D CB 0.064 40.868 40.800 0.005 0.000 0.939 38 D HN 0.484 nan 8.370 nan 0.000 0.510 39 D N -0.282 120.103 120.400 -0.025 0.000 2.469 39 D HA 0.037 4.677 4.640 -0.001 0.000 0.213 39 D C 0.524 176.775 176.300 -0.082 0.000 1.135 39 D CA -0.336 53.650 54.000 -0.023 0.000 0.834 39 D CB 0.367 41.178 40.800 0.017 0.000 1.009 39 D HN 0.375 nan 8.370 nan 0.000 0.507 40 R N 0.074 120.477 120.500 -0.162 0.000 2.663 40 R HA 0.625 4.965 4.340 -0.001 0.000 0.267 40 R C -1.239 174.829 176.300 -0.387 0.000 1.038 40 R CA -1.005 54.889 56.100 -0.344 0.000 0.886 40 R CB 0.964 30.921 30.300 -0.572 0.000 1.249 40 R HN 0.074 nan 8.270 nan 0.000 0.463 41 I N -1.981 118.298 120.570 -0.485 0.000 3.239 41 I HA 0.660 4.829 4.170 -0.001 0.000 0.314 41 I C -1.429 174.294 176.117 -0.657 0.000 1.126 41 I CA -1.538 59.510 61.300 -0.421 0.000 0.973 41 I CB 2.212 40.128 38.000 -0.141 0.000 1.252 41 I HN 0.609 nan 8.210 nan 0.000 0.463 42 Y N 1.445 121.678 120.300 -0.112 0.000 2.524 42 Y HA 0.736 5.285 4.550 -0.001 0.000 0.344 42 Y C -0.708 175.166 175.900 -0.043 0.000 1.012 42 Y CA -0.925 57.097 58.100 -0.131 0.000 1.068 42 Y CB 1.995 40.338 38.460 -0.195 0.000 1.249 42 Y HN 0.297 nan 8.280 nan 0.000 0.468 43 L N 2.966 124.281 121.223 0.153 0.000 2.325 43 L HA 0.607 4.947 4.340 -0.001 0.000 0.281 43 L C -0.143 176.810 176.870 0.139 0.000 1.004 43 L CA -0.572 54.354 54.840 0.143 0.000 0.823 43 L CB 1.825 43.970 42.059 0.144 0.000 1.236 43 L HN 0.627 nan 8.230 nan 0.000 0.415 47 R N -1.354 119.242 120.500 0.160 0.000 2.200 47 R HA 0.003 4.342 4.340 -0.001 0.000 0.234 47 R C 0.078 176.563 176.300 0.308 0.000 1.127 47 R CA 0.772 57.017 56.100 0.241 0.000 0.989 47 R CB -0.262 30.177 30.300 0.233 0.000 0.869 47 R HN 0.295 nan 8.270 nan 0.000 0.459 48 W N 0.639 121.947 121.300 0.014 0.000 2.193 48 W HA -0.028 4.632 4.660 -0.001 0.000 0.338 48 W C 1.647 178.171 176.519 0.009 0.000 1.310 48 W CA -0.363 56.980 57.345 -0.003 0.000 1.243 48 W CB -0.127 29.297 29.460 -0.060 0.000 1.165 48 W HN 0.165 nan 8.180 nan 0.000 0.566 49 H N 1.093 120.234 119.070 0.119 0.000 2.362 49 H HA -0.224 4.332 4.556 -0.001 0.000 0.294 49 H C 0.702 176.131 175.328 0.168 0.000 1.113 49 H CA 2.766 58.860 56.048 0.075 0.000 1.253 49 H CB 0.021 29.776 29.762 -0.012 0.000 1.363 49 H HN 0.406 nan 8.280 nan 0.000 0.494 50 H N -4.058 115.061 119.070 0.082 0.000 3.003 50 H HA 0.349 4.905 4.556 -0.001 0.000 0.327 50 H C -0.184 175.254 175.328 0.183 0.000 1.353 50 H CA -0.962 55.116 56.048 0.051 0.000 1.142 50 H CB 0.887 30.669 29.762 0.033 0.000 1.864 50 H HN 0.089 nan 8.280 nan 0.000 0.529 51 R N 0.808 121.386 120.500 0.130 0.000 2.369 51 R HA 0.437 4.777 4.340 -0.001 0.000 0.210 51 R C 0.175 176.596 176.300 0.201 0.000 0.881 51 R CA 0.119 56.245 56.100 0.043 0.000 1.031 51 R CB 0.950 31.131 30.300 -0.199 0.000 1.184 51 R HN 0.551 nan 8.270 nan 0.000 0.581 52 I N 1.067 121.786 120.570 0.249 0.000 2.533 52 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 52 I C -0.740 175.439 176.117 0.102 0.000 1.056 52 I CA -1.098 60.303 61.300 0.168 0.000 1.057 52 I CB 3.047 41.098 38.000 0.084 0.000 1.240 52 I HN -0.390 nan 8.210 nan 0.000 0.423 53 V N 6.864 126.762 119.914 -0.027 0.000 2.370 53 V HA 0.385 4.504 4.120 -0.001 0.000 0.283 53 V C -0.032 175.859 176.094 -0.340 0.000 1.023 53 V CA -0.519 61.609 62.300 -0.286 0.000 0.857 53 V CB 1.524 33.172 31.823 -0.292 0.000 0.985 53 V HN 0.454 nan 8.190 nan 0.000 0.443 54 L N 5.443 126.405 121.223 -0.434 0.000 2.272 54 L HA 0.456 4.796 4.340 -0.001 0.000 0.284 54 L C -0.328 176.314 176.870 -0.381 0.000 1.045 54 L CA -0.507 54.109 54.840 -0.373 0.000 0.842 54 L CB 0.075 41.919 42.059 -0.358 0.000 1.224 54 L HN 0.663 nan 8.230 nan 0.000 0.430 55 H N 2.252 121.193 119.070 -0.214 0.000 2.800 55 H HA 0.265 4.821 4.556 -0.001 0.000 0.291 55 H C 0.514 175.777 175.328 -0.108 0.000 1.076 55 H CA -0.182 55.782 56.048 -0.139 0.000 1.452 55 H CB 1.196 30.913 29.762 -0.075 0.000 1.461 55 H HN 0.667 nan 8.280 nan 0.000 0.488 56 A N 3.333 126.154 122.820 0.002 0.000 3.118 56 A HA 0.033 4.353 4.320 -0.001 0.000 0.256 56 A C 0.649 178.254 177.584 0.034 0.000 1.667 56 A CA -0.409 51.634 52.037 0.009 0.000 1.338 56 A CB -0.666 18.330 19.000 -0.007 0.000 1.127 56 A HN 0.844 nan 8.150 nan 0.000 0.634 57 D N -0.687 119.743 120.400 0.050 0.000 2.348 57 D HA 0.227 4.867 4.640 -0.001 0.000 0.211 57 D C 1.207 177.527 176.300 0.033 0.000 0.998 57 D CA 0.915 54.939 54.000 0.040 0.000 0.873 57 D CB -0.022 40.798 40.800 0.033 0.000 0.925 57 D HN 0.783 nan 8.370 nan 0.000 0.524 58 G N -0.484 108.338 108.800 0.038 0.000 2.213 58 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.226 58 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.226 58 G C 0.380 175.307 174.900 0.046 0.000 0.992 58 G CA 0.288 45.411 45.100 0.040 0.000 0.632 58 G HN 0.670 nan 8.290 nan 0.000 0.511 59 S N -0.141 115.586 115.700 0.045 0.000 2.669 59 S HA 0.585 5.054 4.470 -0.001 0.000 0.270 59 S C -0.474 174.175 174.600 0.082 0.000 1.225 59 S CA 0.097 58.329 58.200 0.052 0.000 0.991 59 S CB 1.351 64.572 63.200 0.036 0.000 0.987 59 S HN 0.128 nan 8.310 nan 0.000 0.552 60 D N 1.746 122.209 120.400 0.106 0.000 2.739 60 D HA 0.422 5.061 4.640 -0.001 0.000 0.335 60 D C -1.067 175.362 176.300 0.216 0.000 1.216 60 D CA -0.168 53.942 54.000 0.183 0.000 0.808 60 D CB 0.542 41.458 40.800 0.192 0.000 1.121 60 D HN 0.490 nan 8.370 nan 0.000 0.499 61 D N -0.095 120.389 120.400 0.141 0.000 2.825 61 D HA 0.250 4.890 4.640 -0.001 0.000 0.327 61 D C -1.251 175.023 176.300 -0.043 0.000 1.277 61 D CA -0.638 53.375 54.000 0.021 0.000 0.950 61 D CB 1.807 42.598 40.800 -0.016 0.000 1.438 61 D HN -0.015 nan 8.370 nan 0.000 0.526 62 L N 1.261 122.386 121.223 -0.165 0.000 2.313 62 L HA 0.599 4.939 4.340 -0.001 0.000 0.282 62 L C 0.801 177.607 176.870 -0.106 0.000 1.092 62 L CA 0.295 55.032 54.840 -0.171 0.000 0.831 62 L CB 0.793 42.715 42.059 -0.229 0.000 1.159 62 L HN 0.513 nan 8.230 nan 0.000 0.442 63 A N 5.186 127.917 122.820 -0.148 0.000 1.887 63 A HA 0.221 4.540 4.320 -0.001 0.000 0.212 63 A C -0.203 177.405 177.584 0.039 0.000 1.198 63 A CA 1.334 53.308 52.037 -0.104 0.000 0.628 63 A CB -0.213 18.657 19.000 -0.216 0.000 0.847 63 A HN 0.836 nan 8.150 nan 0.000 0.449 64 Y N -3.641 116.678 120.300 0.031 0.000 2.641 64 Y HA 0.699 5.248 4.550 -0.001 0.000 0.333 64 Y C -1.274 174.662 175.900 0.059 0.000 1.174 64 Y CA -1.927 56.205 58.100 0.053 0.000 1.057 64 Y CB 0.441 38.953 38.460 0.087 0.000 1.322 64 Y HN -0.040 nan 8.280 nan 0.000 0.457 65 I N 2.133 122.828 120.570 0.208 0.000 2.406 65 I HA 0.684 4.854 4.170 -0.001 0.000 0.290 65 I C 0.101 176.145 176.117 -0.121 0.000 0.999 65 I CA -0.910 60.373 61.300 -0.029 0.000 1.124 65 I CB 2.158 40.135 38.000 -0.038 0.000 1.289 65 I HN 0.950 nan 8.210 nan 0.000 0.441 66 G N 5.555 114.061 108.800 -0.490 0.000 2.437 66 G HA2 0.517 4.476 3.960 -0.001 0.000 0.315 66 G HA3 0.517 4.476 3.960 -0.001 0.000 0.315 66 G C -1.674 173.030 174.900 -0.327 0.000 1.210 66 G CA -0.320 44.369 45.100 -0.685 0.000 0.943 66 G HN 0.496 nan 8.290 nan 0.000 0.471 67 W N 1.512 122.880 121.300 0.114 0.000 2.520 67 W HA 0.584 5.243 4.660 -0.001 0.000 0.323 67 W C 0.646 176.914 176.519 -0.420 0.000 1.062 67 W CA -0.987 56.345 57.345 -0.022 0.000 1.215 67 W CB 1.652 31.113 29.460 0.001 0.000 1.340 67 W HN 0.343 nan 8.180 nan 0.000 0.516 68 R N 2.397 122.691 120.500 -0.343 0.000 2.404 68 R HA 0.621 4.960 4.340 -0.001 0.000 0.291 68 R C -0.455 175.681 176.300 -0.274 0.000 1.025 68 R CA -0.471 55.163 56.100 -0.776 0.000 0.991 68 R CB 1.016 31.077 30.300 -0.399 0.000 1.053 68 R HN 0.520 nan 8.270 nan 0.000 0.479 69 V N 0.290 120.062 119.914 -0.236 0.000 3.158 69 V HA 0.660 4.779 4.120 -0.001 0.000 0.315 69 V C 0.629 176.701 176.094 -0.036 0.000 1.148 69 V CA -0.143 62.104 62.300 -0.089 0.000 1.042 69 V CB 1.437 33.217 31.823 -0.070 0.000 1.101 69 V HN 0.904 nan 8.190 nan 0.000 0.448 70 A N 0.661 123.464 122.820 -0.029 0.000 1.929 70 A HA 0.628 4.947 4.320 -0.001 0.000 0.216 70 A C 1.289 178.868 177.584 -0.009 0.000 1.176 70 A CA 1.495 53.527 52.037 -0.007 0.000 0.628 70 A CB -0.767 18.221 19.000 -0.020 0.000 0.816 70 A HN 2.048 nan 8.150 nan 0.000 0.444 71 G N -3.278 105.456 108.800 -0.110 0.000 2.554 71 G HA2 0.440 4.400 3.960 -0.001 0.000 0.306 71 G HA3 0.440 4.400 3.960 -0.001 0.000 0.306 71 G C -2.536 171.925 174.900 -0.732 0.000 1.320 71 G CA 0.091 44.987 45.100 -0.340 0.000 0.800 71 G HN -0.157 nan 8.290 nan 0.000 0.481 72 P HA -0.075 nan 4.420 nan 0.000 0.215 72 P C 2.009 179.087 177.300 -0.369 0.000 1.153 72 P CA 1.260 63.822 63.100 -0.898 0.000 0.853 72 P CB 0.071 31.427 31.700 -0.573 0.000 0.788 73 V N 0.230 119.983 119.914 -0.268 0.000 2.427 73 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 73 V C 2.491 178.504 176.094 -0.134 0.000 1.051 73 V CA 1.938 64.145 62.300 -0.154 0.000 1.048 73 V CB -1.391 30.362 31.823 -0.116 0.000 0.666 73 V HN 0.059 nan 8.190 nan 0.000 0.456 74 E N 0.103 120.211 120.200 -0.152 0.000 2.077 74 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 74 E C 1.949 178.482 176.600 -0.112 0.000 0.989 74 E CA 1.083 57.412 56.400 -0.119 0.000 0.800 74 E CB -0.442 29.193 29.700 -0.109 0.000 0.746 74 E HN 0.433 nan 8.360 nan 0.000 0.452 75 L N 0.952 122.105 121.223 -0.116 0.000 2.046 75 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 75 L C 1.798 178.618 176.870 -0.084 0.000 1.077 75 L CA 2.015 56.816 54.840 -0.064 0.000 0.747 75 L CB -0.477 41.605 42.059 0.037 0.000 0.896 75 L HN 0.069 nan 8.230 nan 0.000 0.432 76 D N -0.877 119.477 120.400 -0.077 0.000 2.097 76 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 76 D C 2.038 178.294 176.300 -0.072 0.000 0.989 76 D CA 1.482 55.448 54.000 -0.056 0.000 0.827 76 D CB 0.032 40.808 40.800 -0.041 0.000 0.966 76 D HN 0.481 nan 8.370 nan 0.000 0.456 77 E N -0.718 119.433 120.200 -0.081 0.000 2.085 77 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 77 E C 1.907 178.444 176.600 -0.104 0.000 0.994 77 E CA 0.513 56.865 56.400 -0.079 0.000 0.801 77 E CB -0.070 29.584 29.700 -0.077 0.000 0.743 77 E HN 0.234 nan 8.360 nan 0.000 0.453 78 L N 0.485 121.629 121.223 -0.132 0.000 2.156 78 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 78 L C 2.084 178.808 176.870 -0.243 0.000 1.095 78 L CA 1.538 56.273 54.840 -0.174 0.000 0.770 78 L CB -0.612 41.342 42.059 -0.176 0.000 0.914 78 L HN 0.013 nan 8.230 nan 0.000 0.439 79 A N -0.986 121.663 122.820 -0.285 0.000 1.969 79 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 79 A C 2.287 179.740 177.584 -0.218 0.000 1.169 79 A CA 1.489 53.225 52.037 -0.501 0.000 0.635 79 A CB -0.564 18.161 19.000 -0.457 0.000 0.810 79 A HN 0.571 nan 8.150 nan 0.000 0.445 80 E N -0.027 120.122 120.200 -0.086 0.000 2.077 80 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 80 E C 2.040 178.630 176.600 -0.016 0.000 0.989 80 E CA 1.523 57.919 56.400 -0.006 0.000 0.800 80 E CB -0.202 29.488 29.700 -0.015 0.000 0.746 80 E HN 0.772 nan 8.360 nan 0.000 0.452 81 Q N 0.172 119.929 119.800 -0.071 0.000 2.119 81 Q HA -0.108 4.232 4.340 -0.001 0.000 0.201 81 Q C 2.454 178.419 176.000 -0.059 0.000 0.972 81 Q CA 1.160 56.919 55.803 -0.073 0.000 0.847 81 Q CB 0.002 28.673 28.738 -0.111 0.000 0.903 81 Q HN 0.370 nan 8.270 nan 0.000 0.433 82 L N 0.514 121.684 121.223 -0.088 0.000 2.056 82 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 82 L C 2.512 179.482 176.870 0.166 0.000 1.078 82 L CA 1.193 56.029 54.840 -0.007 0.000 0.749 82 L CB -0.386 41.592 42.059 -0.135 0.000 0.901 82 L HN 0.161 nan 8.230 nan 0.000 0.433 83 K N 0.315 120.869 120.400 0.257 0.000 2.032 83 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 83 K C 1.943 178.610 176.600 0.111 0.000 1.048 83 K CA 1.805 58.240 56.287 0.247 0.000 0.927 83 K CB 0.004 32.653 32.500 0.249 0.000 0.712 83 K HN 0.198 nan 8.250 nan 0.000 0.441 84 N N 0.263 119.003 118.700 0.067 0.000 2.223 84 N HA -0.132 4.608 4.740 -0.001 0.000 0.185 84 N C 1.306 176.832 175.510 0.027 0.000 1.016 84 N CA 1.352 54.421 53.050 0.033 0.000 0.863 84 N CB -0.217 38.276 38.487 0.011 0.000 0.983 84 N HN 0.317 nan 8.380 nan 0.000 0.429 85 A N -0.654 122.185 122.820 0.032 0.000 2.178 85 A HA 0.403 4.722 4.320 -0.001 0.000 0.211 85 A C 1.495 179.105 177.584 0.044 0.000 1.157 85 A CA 0.902 52.955 52.037 0.026 0.000 0.780 85 A CB -0.260 18.748 19.000 0.013 0.000 0.828 85 A HN 0.310 nan 8.150 nan 0.000 0.476 86 G N -0.900 107.937 108.800 0.062 0.000 2.141 86 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.242 86 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.242 86 G C 0.054 175.001 174.900 0.078 0.000 0.982 86 G CA 0.179 45.313 45.100 0.057 0.000 0.662 86 G HN 0.458 nan 8.290 nan 0.000 0.527 87 I N 3.007 123.654 120.570 0.128 0.000 2.396 87 I HA 0.293 4.462 4.170 -0.001 0.000 0.289 87 I C -1.396 174.861 176.117 0.233 0.000 1.056 87 I CA -2.077 59.326 61.300 0.171 0.000 1.365 87 I CB 1.085 39.219 38.000 0.222 0.000 1.407 87 I HN -0.051 nan 8.210 nan 0.000 0.509 88 P HA 0.345 nan 4.420 nan 0.000 0.278 88 P C -1.057 176.368 177.300 0.209 0.000 1.238 88 P CA -0.043 63.100 63.100 0.072 0.000 0.794 88 P CB 0.818 32.524 31.700 0.010 0.000 0.955 89 F N -1.521 118.464 119.950 0.060 0.000 2.741 89 F HA 0.689 5.216 4.527 -0.001 0.000 0.313 89 F C -1.263 174.569 175.800 0.054 0.000 1.153 89 F CA -1.334 56.706 58.000 0.067 0.000 0.931 89 F CB 1.453 40.495 39.000 0.070 0.000 1.335 89 F HN 0.376 nan 8.300 nan 0.000 0.460 90 E N 0.717 121.070 120.200 0.254 0.000 2.248 90 E HA 0.628 4.977 4.350 -0.001 0.000 0.267 90 E C -1.838 174.941 176.600 0.298 0.000 0.877 90 E CA -1.268 55.222 56.400 0.150 0.000 0.759 90 E CB 2.377 32.112 29.700 0.058 0.000 1.182 90 E HN 0.594 nan 8.360 nan 0.000 0.418 91 V N 2.580 122.650 119.914 0.260 0.000 2.446 91 V HA 0.297 4.416 4.120 -0.001 0.000 0.276 91 V C 0.586 176.760 176.094 0.133 0.000 1.030 91 V CA 0.243 62.673 62.300 0.217 0.000 1.033 91 V CB 0.225 32.162 31.823 0.189 0.000 0.993 91 V HN 0.836 nan 8.190 nan 0.000 0.477 92 A N 5.156 128.047 122.820 0.120 0.000 2.332 92 A HA 0.590 4.910 4.320 -0.001 0.000 0.258 92 A C 0.786 178.406 177.584 0.060 0.000 1.087 92 A CA 0.014 52.096 52.037 0.076 0.000 0.802 92 A CB 0.362 19.399 19.000 0.062 0.000 1.042 92 A HN 1.039 nan 8.150 nan 0.000 0.489 93 S N 0.370 116.093 115.700 0.038 0.000 2.624 93 S HA 0.152 4.622 4.470 -0.001 0.000 0.263 93 S C 0.270 174.882 174.600 0.020 0.000 1.287 93 S CA -0.013 58.204 58.200 0.029 0.000 0.990 93 S CB 0.550 63.761 63.200 0.018 0.000 0.950 93 S HN 0.600 nan 8.310 nan 0.000 0.561 94 D N 1.177 121.586 120.400 0.015 0.000 2.182 94 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 94 D C 2.054 178.345 176.300 -0.014 0.000 0.986 94 D CA 1.675 55.675 54.000 0.001 0.000 0.847 94 D CB -0.704 40.097 40.800 0.002 0.000 0.942 94 D HN 0.697 nan 8.370 nan 0.000 0.467 95 A N 0.964 123.778 122.820 -0.010 0.000 1.929 95 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 95 A C 1.785 179.356 177.584 -0.021 0.000 1.176 95 A CA 1.188 53.215 52.037 -0.016 0.000 0.628 95 A CB -0.109 18.885 19.000 -0.009 0.000 0.816 95 A HN -0.012 nan 8.150 nan 0.000 0.444 96 D N 0.370 120.762 120.400 -0.015 0.000 2.144 96 D HA -0.031 4.608 4.640 -0.001 0.000 0.200 96 D C 2.193 178.472 176.300 -0.035 0.000 0.978 96 D CA 1.378 55.365 54.000 -0.021 0.000 0.833 96 D CB -0.358 40.437 40.800 -0.008 0.000 0.961 96 D HN 0.419 nan 8.370 nan 0.000 0.470 97 A N 1.256 124.058 122.820 -0.029 0.000 1.877 97 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 97 A C 2.350 179.886 177.584 -0.081 0.000 1.186 97 A CA 2.146 54.153 52.037 -0.050 0.000 0.620 97 A CB -0.756 18.215 19.000 -0.048 0.000 0.822 97 A HN 0.226 nan 8.150 nan 0.000 0.443 98 A N -0.406 122.372 122.820 -0.070 0.000 1.940 98 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 98 A C 2.032 179.564 177.584 -0.086 0.000 1.176 98 A CA 1.870 53.857 52.037 -0.083 0.000 0.631 98 A CB -0.584 18.378 19.000 -0.063 0.000 0.814 98 A HN 0.681 nan 8.150 nan 0.000 0.446 99 E N -0.369 119.795 120.200 -0.061 0.000 2.118 99 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 99 E C 1.681 178.247 176.600 -0.056 0.000 0.992 99 E CA 0.976 57.351 56.400 -0.042 0.000 0.804 99 E CB -0.043 29.642 29.700 -0.024 0.000 0.741 99 E HN 0.456 nan 8.360 nan 0.000 0.458 100 R N 0.148 120.584 120.500 -0.107 0.000 2.313 100 R HA 0.074 4.414 4.340 -0.001 0.000 0.199 100 R C 0.111 176.308 176.300 -0.171 0.000 0.958 100 R CA 0.061 56.050 56.100 -0.185 0.000 1.047 100 R CB 0.110 30.252 30.300 -0.262 0.000 0.955 100 R HN 0.104 nan 8.270 nan 0.000 0.481 101 R N -0.132 120.280 120.500 -0.148 0.000 3.423 101 R HA -0.107 4.232 4.340 -0.001 0.000 0.271 101 R C 0.001 176.169 176.300 -0.220 0.000 1.093 101 R CA 0.905 56.891 56.100 -0.189 0.000 0.730 101 R CB -2.996 27.193 30.300 -0.185 0.000 1.190 101 R HN 0.307 nan 8.270 nan 0.000 0.437 102 V N -4.208 115.586 119.914 -0.200 0.000 3.102 102 V HA 0.539 4.659 4.120 -0.001 0.000 0.312 102 V C 1.544 177.509 176.094 -0.215 0.000 1.135 102 V CA -1.158 61.022 62.300 -0.201 0.000 1.022 102 V CB 2.409 34.147 31.823 -0.142 0.000 1.056 102 V HN 0.011 nan 8.190 nan 0.000 0.436 103 L N 1.168 122.185 121.223 -0.342 0.000 2.162 103 L HA 0.519 4.859 4.340 -0.001 0.000 0.205 103 L C 1.205 177.856 176.870 -0.365 0.000 1.086 103 L CA 1.536 56.142 54.840 -0.390 0.000 0.778 103 L CB -0.102 41.647 42.059 -0.517 0.000 0.928 103 L HN 1.000 nan 8.230 nan 0.000 0.446 104 G N -0.242 108.268 108.800 -0.483 0.000 2.720 104 G HA2 0.617 4.576 3.960 -0.001 0.000 0.295 104 G HA3 0.617 4.576 3.960 -0.001 0.000 0.295 104 G C -1.675 173.262 174.900 0.062 0.000 1.437 104 G CA -0.363 44.678 45.100 -0.099 0.000 0.886 104 G HN 0.020 nan 8.290 nan 0.000 0.509 105 L N -0.974 120.338 121.223 0.148 0.000 2.775 105 L HA 0.922 5.262 4.340 -0.001 0.000 0.263 105 L C -1.101 175.872 176.870 0.172 0.000 1.017 105 L CA -1.292 53.670 54.840 0.204 0.000 0.891 105 L CB 1.836 44.030 42.059 0.224 0.000 1.482 105 L HN 0.979 nan 8.230 nan 0.000 0.410 106 V N -1.156 118.860 119.914 0.170 0.000 2.769 106 V HA 0.710 4.829 4.120 -0.001 0.000 0.312 106 V C -0.756 175.441 176.094 0.170 0.000 1.061 106 V CA -0.618 61.784 62.300 0.170 0.000 0.931 106 V CB 1.853 33.735 31.823 0.098 0.000 1.010 106 V HN 0.899 nan 8.190 nan 0.000 0.433 107 K N 4.081 124.590 120.400 0.182 0.000 2.259 107 K HA 0.904 5.224 4.320 -0.001 0.000 0.252 107 K C -0.942 175.753 176.600 0.158 0.000 0.936 107 K CA -0.628 55.739 56.287 0.132 0.000 0.810 107 K CB 2.136 34.684 32.500 0.078 0.000 1.143 107 K HN 0.910 nan 8.250 nan 0.000 0.427 108 L N -1.582 119.692 121.223 0.085 0.000 2.963 108 L HA 0.582 4.922 4.340 -0.001 0.000 0.273 108 L C -1.452 175.331 176.870 -0.145 0.000 1.078 108 L CA -1.222 53.681 54.840 0.106 0.000 0.970 108 L CB 1.516 43.718 42.059 0.238 0.000 1.564 108 L HN 0.519 nan 8.230 nan 0.000 0.381 109 H N -0.293 118.799 119.070 0.036 0.000 2.690 109 H HA 0.553 5.109 4.556 -0.001 0.000 0.368 109 H C -1.267 173.863 175.328 -0.331 0.000 1.150 109 H CA -0.397 55.607 56.048 -0.074 0.000 1.174 109 H CB 1.604 31.320 29.762 -0.077 0.000 1.684 109 H HN 0.790 nan 8.280 nan 0.000 0.538 110 D N 2.253 122.425 120.400 -0.380 0.000 2.411 110 D HA 0.080 4.719 4.640 -0.001 0.000 0.251 110 D C -1.791 174.143 176.300 -0.611 0.000 1.201 110 D CA -2.223 51.147 54.000 -1.050 0.000 0.996 110 D CB 0.397 40.686 40.800 -0.851 0.000 1.101 110 D HN 0.195 nan 8.370 nan 0.000 0.504 111 P HA 0.038 nan 4.420 nan 0.000 0.219 111 P C 1.294 178.467 177.300 -0.212 0.000 1.146 111 P CA 1.705 64.604 63.100 -0.334 0.000 0.808 111 P CB -0.000 31.534 31.700 -0.277 0.000 0.779 112 G N -1.340 107.341 108.800 -0.198 0.000 2.848 112 G HA2 0.192 4.151 3.960 -0.001 0.000 0.208 112 G HA3 0.192 4.151 3.960 -0.001 0.000 0.208 112 G C 1.095 175.950 174.900 -0.075 0.000 1.152 112 G CA 0.389 45.419 45.100 -0.116 0.000 0.789 112 G HN 0.400 nan 8.290 nan 0.000 0.531 113 G N -0.096 108.659 108.800 -0.074 0.000 2.147 113 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 113 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 113 G C 0.107 175.105 174.900 0.163 0.000 1.005 113 G CA -0.124 44.978 45.100 0.004 0.000 0.713 113 G HN 0.458 nan 8.290 nan 0.000 0.515 114 N N 1.532 120.291 118.700 0.098 0.000 2.430 114 N HA 0.361 5.100 4.740 -0.001 0.000 0.265 114 N C -2.691 172.874 175.510 0.091 0.000 1.100 114 N CA -1.079 52.037 53.050 0.111 0.000 0.961 114 N CB 1.194 39.731 38.487 0.083 0.000 1.075 114 N HN 0.086 nan 8.380 nan 0.000 0.478 115 P HA 0.060 nan 4.420 nan 0.000 0.263 115 P C -0.532 176.775 177.300 0.012 0.000 1.195 115 P CA 0.475 63.452 63.100 -0.206 0.000 0.762 115 P CB 0.498 32.182 31.700 -0.026 0.000 0.799 116 T N 3.482 118.035 114.554 -0.000 0.000 2.861 116 T HA 0.415 4.765 4.350 -0.001 0.000 0.287 116 T C -0.555 174.277 174.700 0.221 0.000 1.003 116 T CA -0.674 61.563 62.100 0.229 0.000 0.977 116 T CB 1.401 70.478 68.868 0.348 0.000 0.996 116 T HN 0.306 nan 8.240 nan 0.000 0.448 117 E N 1.968 122.345 120.200 0.295 0.000 2.317 117 E HA 0.617 4.967 4.350 -0.001 0.000 0.270 117 E C -1.019 175.800 176.600 0.364 0.000 0.885 117 E CA -0.821 55.743 56.400 0.275 0.000 0.760 117 E CB 2.609 32.462 29.700 0.254 0.000 1.227 117 E HN 0.446 nan 8.360 nan 0.000 0.434 118 I N 3.168 123.927 120.570 0.314 0.000 2.478 118 I HA 0.427 4.597 4.170 -0.001 0.000 0.287 118 I C -0.909 175.382 176.117 0.291 0.000 1.042 118 I CA -0.811 60.641 61.300 0.254 0.000 1.067 118 I CB 0.694 38.758 38.000 0.106 0.000 1.233 118 I HN 0.464 nan 8.210 nan 0.000 0.431 119 F N 5.795 125.843 119.950 0.164 0.000 2.629 119 F HA 0.823 5.349 4.527 -0.001 0.000 0.316 119 F C -1.366 174.558 175.800 0.207 0.000 1.081 119 F CA -1.172 56.924 58.000 0.161 0.000 0.954 119 F CB 1.407 40.509 39.000 0.169 0.000 1.337 119 F HN 0.390 nan 8.300 nan 0.000 0.474 120 Y N -0.820 119.590 120.300 0.184 0.000 2.581 120 Y HA 0.734 5.283 4.550 -0.001 0.000 0.345 120 Y C 0.077 176.090 175.900 0.188 0.000 1.036 120 Y CA -1.687 56.455 58.100 0.070 0.000 1.042 120 Y CB 1.870 40.332 38.460 0.003 0.000 1.289 120 Y HN 1.539 nan 8.280 nan 0.000 0.471 121 G N 2.392 111.229 108.800 0.061 0.000 2.341 121 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.278 121 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.278 121 G C -2.690 172.106 174.900 -0.172 0.000 1.111 121 G CA -0.530 44.507 45.100 -0.105 0.000 0.982 121 G HN 0.678 nan 8.290 nan 0.000 0.502 122 P HA 0.108 nan 4.420 nan 0.000 0.269 122 P C 0.183 177.217 177.300 -0.443 0.000 1.215 122 P CA 0.041 62.855 63.100 -0.477 0.000 0.780 122 P CB 0.721 31.681 31.700 -1.233 0.000 0.898 123 Q N 1.161 120.749 119.800 -0.354 0.000 2.297 123 Q HA 0.274 4.614 4.340 -0.001 0.000 0.267 123 Q C -1.157 174.708 176.000 -0.224 0.000 1.006 123 Q CA -0.294 55.365 55.803 -0.239 0.000 0.896 123 Q CB 0.425 29.042 28.738 -0.203 0.000 1.186 123 Q HN 0.209 nan 8.270 nan 0.000 0.392 124 V N 4.581 124.398 119.914 -0.162 0.000 2.409 124 V HA 0.153 4.273 4.120 -0.001 0.000 0.291 124 V C -0.978 175.123 176.094 0.011 0.000 1.020 124 V CA -0.731 61.519 62.300 -0.083 0.000 0.848 124 V CB 1.774 33.529 31.823 -0.114 0.000 0.990 124 V HN 0.772 nan 8.190 nan 0.000 0.430 125 D N 3.152 123.598 120.400 0.078 0.000 2.639 125 D HA 0.206 4.846 4.640 -0.001 0.000 0.233 125 D C 1.336 177.690 176.300 0.090 0.000 1.161 125 D CA -0.025 54.027 54.000 0.086 0.000 1.003 125 D CB 0.979 41.851 40.800 0.120 0.000 1.034 125 D HN 0.548 nan 8.370 nan 0.000 0.514 126 T N -1.434 113.161 114.554 0.070 0.000 2.962 126 T HA -0.153 4.197 4.350 -0.001 0.000 0.270 126 T C 2.086 176.824 174.700 0.064 0.000 1.088 126 T CA 1.046 63.190 62.100 0.074 0.000 1.127 126 T CB 0.051 68.955 68.868 0.059 0.000 0.883 126 T HN 0.353 nan 8.240 nan 0.000 0.493 127 S N 0.556 116.287 115.700 0.052 0.000 2.428 127 S HA 0.076 4.546 4.470 -0.001 0.000 0.230 127 S C 1.179 175.805 174.600 0.043 0.000 1.014 127 S CA 0.145 58.369 58.200 0.041 0.000 0.957 127 S CB -0.055 63.163 63.200 0.030 0.000 0.784 127 S HN 0.210 nan 8.310 nan 0.000 0.499 128 S N 3.628 119.363 115.700 0.059 0.000 2.622 128 S HA 0.508 4.977 4.470 -0.001 0.000 0.283 128 S C -2.748 171.906 174.600 0.090 0.000 1.197 128 S CA -1.680 56.554 58.200 0.057 0.000 1.146 128 S CB 0.875 64.107 63.200 0.054 0.000 1.007 128 S HN 0.330 nan 8.310 nan 0.000 0.478 129 P HA 0.132 nan 4.420 nan 0.000 0.272 129 P C -0.035 177.379 177.300 0.190 0.000 1.223 129 P CA -0.511 62.675 63.100 0.143 0.000 0.784 129 P CB 0.250 32.018 31.700 0.114 0.000 0.923 130 F N 2.836 122.855 119.950 0.114 0.000 2.579 130 F HA -0.052 4.474 4.527 -0.001 0.000 0.397 130 F C 0.172 176.080 175.800 0.180 0.000 1.027 130 F CA 0.752 58.834 58.000 0.137 0.000 1.217 130 F CB -0.260 38.823 39.000 0.138 0.000 0.986 130 F HN 0.371 nan 8.300 nan 0.000 0.551 131 H N 7.869 126.539 119.070 -0.667 0.000 2.991 131 H HA 0.452 5.007 4.556 -0.001 0.000 0.304 131 H C -2.683 172.193 175.328 -0.752 0.000 1.040 131 H CA -2.538 53.146 56.048 -0.606 0.000 1.410 131 H CB 0.960 30.572 29.762 -0.251 0.000 1.529 131 H HN 0.362 nan 8.280 nan 0.000 0.509 132 P HA 0.111 nan 4.420 nan 0.000 0.272 132 P C 0.908 177.958 177.300 -0.417 0.000 1.223 132 P CA -0.001 62.716 63.100 -0.639 0.000 0.784 132 P CB 1.093 32.593 31.700 -0.334 0.000 0.923 133 G N 1.544 110.260 108.800 -0.141 0.000 2.848 133 G HA2 0.020 3.980 3.960 -0.001 0.000 0.208 133 G HA3 0.020 3.980 3.960 -0.001 0.000 0.208 133 G C 0.492 175.345 174.900 -0.078 0.000 1.152 133 G CA 0.055 45.106 45.100 -0.082 0.000 0.789 133 G HN 0.647 nan 8.290 nan 0.000 0.531 134 R N -1.349 119.082 120.500 -0.115 0.000 2.710 134 R HA 0.602 4.942 4.340 -0.001 0.000 0.270 134 R C -3.095 173.046 176.300 -0.265 0.000 1.021 134 R CA -1.717 54.301 56.100 -0.137 0.000 0.889 134 R CB -0.208 30.064 30.300 -0.048 0.000 1.243 134 R HN -0.207 nan 8.270 nan 0.000 0.464 138 G N 0.214 108.775 108.800 -0.398 0.000 3.187 138 G HA2 0.653 4.613 3.960 -0.001 0.000 0.175 138 G HA3 0.653 4.613 3.960 -0.001 0.000 0.175 138 G C -0.950 173.875 174.900 -0.126 0.000 1.112 138 G CA 0.396 45.194 45.100 -0.504 0.000 0.821 138 G HN 0.199 nan 8.290 nan 0.000 0.636 139 K N -1.133 119.261 120.400 -0.010 0.000 2.208 139 K HA 0.825 5.144 4.320 -0.001 0.000 0.241 139 K C -1.294 175.223 176.600 -0.137 0.000 1.087 139 K CA -0.900 55.378 56.287 -0.016 0.000 0.883 139 K CB 0.667 33.206 32.500 0.065 0.000 1.360 139 K HN 0.357 nan 8.250 nan 0.000 0.496 140 F N 0.130 120.059 119.950 -0.034 0.000 2.399 140 F HA 0.484 5.010 4.527 -0.001 0.000 0.328 140 F C 0.585 176.331 175.800 -0.090 0.000 1.084 140 F CA -0.903 57.041 58.000 -0.093 0.000 1.053 140 F CB 2.129 40.978 39.000 -0.251 0.000 1.209 140 F HN 0.117 nan 8.300 nan 0.000 0.502 141 V N 2.071 122.049 119.914 0.108 0.000 2.372 141 V HA 0.200 4.319 4.120 -0.001 0.000 0.261 141 V C 0.470 176.540 176.094 -0.041 0.000 1.055 141 V CA 0.559 62.873 62.300 0.023 0.000 0.930 141 V CB 0.281 32.103 31.823 -0.002 0.000 1.031 141 V HN 1.056 nan 8.190 nan 0.000 0.479 142 T N 0.106 114.622 114.554 -0.065 0.000 3.051 142 T HA 0.198 4.548 4.350 -0.001 0.000 0.254 142 T C 0.491 175.129 174.700 -0.104 0.000 0.916 142 T CA -0.314 61.700 62.100 -0.143 0.000 0.894 142 T CB 0.019 68.733 68.868 -0.256 0.000 1.251 142 T HN 0.457 nan 8.240 nan 0.000 0.517 143 E N 1.753 121.929 120.200 -0.040 0.000 2.498 143 E HA 0.364 4.713 4.350 -0.001 0.000 0.252 143 E C 1.266 177.878 176.600 0.019 0.000 1.025 143 E CA 0.904 57.311 56.400 0.011 0.000 0.938 143 E CB 0.081 29.804 29.700 0.038 0.000 0.947 143 E HN 0.697 nan 8.360 nan 0.000 0.478 144 G N 3.869 112.695 108.800 0.044 0.000 2.245 144 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.264 144 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.264 144 G C 0.749 175.667 174.900 0.031 0.000 0.985 144 G CA 0.458 45.588 45.100 0.050 0.000 0.625 144 G HN 0.610 nan 8.290 nan 0.000 0.536 145 Q N 0.137 119.935 119.800 -0.005 0.000 2.171 145 Q HA 0.445 4.784 4.340 -0.001 0.000 0.218 145 Q C 1.306 177.279 176.000 -0.044 0.000 0.822 145 Q CA 0.284 56.079 55.803 -0.013 0.000 0.987 145 Q CB 1.361 30.084 28.738 -0.026 0.000 1.144 145 Q HN 1.621 nan 8.270 nan 0.000 0.494 146 G N 1.731 110.477 108.800 -0.090 0.000 2.796 146 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.226 146 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.226 146 G C 0.368 175.117 174.900 -0.251 0.000 1.381 146 G CA -0.004 44.995 45.100 -0.169 0.000 0.867 146 G HN 0.321 nan 8.290 nan 0.000 0.552 147 L N -1.611 119.431 121.223 -0.301 0.000 2.240 147 L HA 0.610 4.949 4.340 -0.001 0.000 0.211 147 L C 1.437 178.125 176.870 -0.302 0.000 1.106 147 L CA 2.323 56.958 54.840 -0.343 0.000 0.793 147 L CB -0.532 41.319 42.059 -0.348 0.000 0.927 147 L HN 2.385 nan 8.230 nan 0.000 0.446 148 G N -1.170 107.490 108.800 -0.233 0.000 2.404 148 G HA2 0.203 4.162 3.960 -0.001 0.000 0.253 148 G HA3 0.203 4.162 3.960 -0.001 0.000 0.253 148 G C -1.587 173.243 174.900 -0.117 0.000 1.253 148 G CA -0.220 44.745 45.100 -0.226 0.000 0.917 148 G HN 0.743 nan 8.290 nan 0.000 0.480 149 H N -0.883 118.102 119.070 -0.141 0.000 2.821 149 H HA 0.803 5.359 4.556 -0.001 0.000 0.373 149 H C -0.835 174.452 175.328 -0.070 0.000 1.165 149 H CA -0.711 55.291 56.048 -0.076 0.000 1.154 149 H CB 2.403 32.114 29.762 -0.085 0.000 1.765 149 H HN 0.983 nan 8.280 nan 0.000 0.549 150 I N 0.098 120.774 120.570 0.177 0.000 2.730 150 I HA 0.538 4.707 4.170 -0.001 0.000 0.298 150 I C -1.193 174.907 176.117 -0.029 0.000 1.089 150 I CA -1.298 60.004 61.300 0.003 0.000 1.041 150 I CB 2.600 40.573 38.000 -0.046 0.000 1.235 150 I HN 0.464 nan 8.210 nan 0.000 0.423 151 I N 5.732 126.177 120.570 -0.207 0.000 2.378 151 I HA 0.513 4.682 4.170 -0.001 0.000 0.291 151 I C -0.242 175.842 176.117 -0.054 0.000 0.992 151 I CA -0.734 60.488 61.300 -0.129 0.000 1.154 151 I CB 1.890 39.802 38.000 -0.147 0.000 1.315 151 I HN 0.608 nan 8.210 nan 0.000 0.448 152 I N 2.895 123.481 120.570 0.027 0.000 3.108 152 I HA 0.597 4.767 4.170 -0.001 0.000 0.312 152 I C -0.266 175.887 176.117 0.061 0.000 1.095 152 I CA -1.199 60.114 61.300 0.022 0.000 1.000 152 I CB 1.882 39.906 38.000 0.040 0.000 1.229 152 I HN 0.516 nan 8.210 nan 0.000 0.454 153 R N 2.091 122.605 120.500 0.023 0.000 2.389 153 R HA 0.306 4.646 4.340 -0.001 0.000 0.295 153 R C -1.088 175.215 176.300 0.006 0.000 1.075 153 R CA -0.037 56.078 56.100 0.026 0.000 1.005 153 R CB 0.613 30.915 30.300 0.004 0.000 0.987 153 R HN 0.636 nan 8.270 nan 0.000 0.452 154 E N 3.425 123.633 120.200 0.013 0.000 2.274 154 E HA 0.029 4.378 4.350 -0.001 0.000 0.269 154 E C -0.487 176.105 176.600 -0.014 0.000 0.891 154 E CA -0.478 55.892 56.400 -0.050 0.000 0.784 154 E CB 1.835 31.441 29.700 -0.158 0.000 1.225 154 E HN 0.807 nan 8.360 nan 0.000 0.412 155 D N 0.667 121.046 120.400 -0.034 0.000 2.234 155 D HA -0.110 4.530 4.640 -0.001 0.000 0.205 155 D C -0.044 176.247 176.300 -0.014 0.000 0.962 155 D CA 0.540 54.529 54.000 -0.018 0.000 0.855 155 D CB 0.594 41.379 40.800 -0.026 0.000 0.951 155 D HN 0.192 nan 8.370 nan 0.000 0.500 156 D N 0.448 120.828 120.400 -0.033 0.000 2.440 156 D HA 0.155 4.795 4.640 -0.001 0.000 0.252 156 D C 1.094 177.386 176.300 -0.012 0.000 1.180 156 D CA -0.646 53.342 54.000 -0.020 0.000 0.894 156 D CB 2.054 42.834 40.800 -0.034 0.000 1.111 156 D HN -0.253 nan 8.370 nan 0.000 0.544 157 V N 3.885 123.830 119.914 0.052 0.000 2.427 157 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 157 V C 2.173 178.366 176.094 0.165 0.000 1.051 157 V CA 1.529 63.923 62.300 0.156 0.000 1.048 157 V CB -0.236 31.714 31.823 0.212 0.000 0.666 157 V HN 0.568 nan 8.190 nan 0.000 0.456 158 E N -0.482 119.775 120.200 0.094 0.000 2.072 158 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 158 E C 2.320 178.957 176.600 0.062 0.000 0.985 158 E CA 0.881 57.332 56.400 0.084 0.000 0.801 158 E CB -0.101 29.629 29.700 0.050 0.000 0.750 158 E HN 0.505 nan 8.360 nan 0.000 0.452 159 E N 0.686 120.897 120.200 0.019 0.000 2.077 159 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 159 E C 2.013 178.603 176.600 -0.015 0.000 0.989 159 E CA 0.950 57.347 56.400 -0.005 0.000 0.800 159 E CB -0.159 29.518 29.700 -0.038 0.000 0.746 159 E HN 0.204 nan 8.360 nan 0.000 0.452 160 A N 0.535 123.306 122.820 -0.081 0.000 1.902 160 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 160 A C 2.448 180.078 177.584 0.077 0.000 1.181 160 A CA 2.105 54.029 52.037 -0.189 0.000 0.623 160 A CB -0.915 17.714 19.000 -0.618 0.000 0.818 160 A HN 0.256 nan 8.150 nan 0.000 0.443 161 T N -0.148 114.543 114.554 0.228 0.000 2.720 161 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 161 T C 2.047 176.868 174.700 0.201 0.000 1.037 161 T CA 1.673 63.999 62.100 0.377 0.000 1.144 161 T CB -0.268 68.783 68.868 0.304 0.000 0.864 161 T HN 0.510 nan 8.240 nan 0.000 0.444 162 R N -0.219 120.350 120.500 0.115 0.000 2.075 162 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 162 R C 2.260 178.570 176.300 0.018 0.000 1.126 162 R CA 1.316 57.448 56.100 0.052 0.000 0.963 162 R CB -0.552 29.771 30.300 0.038 0.000 0.858 162 R HN 0.401 nan 8.270 nan 0.000 0.435 163 F N 0.520 120.379 119.950 -0.152 0.000 2.102 163 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 163 F C 1.711 177.307 175.800 -0.340 0.000 1.105 163 F CA 1.483 59.308 58.000 -0.291 0.000 1.239 163 F CB -0.322 38.408 39.000 -0.451 0.000 0.991 163 F HN -0.073 nan 8.300 nan 0.000 0.474 164 Y N 0.398 120.667 120.300 -0.052 0.000 2.293 164 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 164 Y C 2.590 178.337 175.900 -0.255 0.000 1.137 164 Y CA 1.329 59.301 58.100 -0.212 0.000 1.202 164 Y CB -0.717 37.739 38.460 -0.005 0.000 0.990 164 Y HN -0.021 nan 8.280 nan 0.000 0.537 165 R N -0.500 119.984 120.500 -0.027 0.000 2.081 165 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 165 R C 2.132 178.335 176.300 -0.161 0.000 1.131 165 R CA 1.514 57.564 56.100 -0.083 0.000 0.960 165 R CB -0.722 29.554 30.300 -0.040 0.000 0.856 165 R HN 0.275 nan 8.270 nan 0.000 0.436 166 L N 0.735 121.825 121.223 -0.221 0.000 2.083 166 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 166 L C 1.742 178.416 176.870 -0.328 0.000 1.083 166 L CA 1.547 56.232 54.840 -0.258 0.000 0.752 166 L CB -0.263 41.629 42.059 -0.278 0.000 0.899 166 L HN 0.074 nan 8.230 nan 0.000 0.433 167 L N 0.077 121.025 121.223 -0.458 0.000 2.275 167 L HA 0.109 4.449 4.340 -0.001 0.000 0.215 167 L C 1.865 178.556 176.870 -0.299 0.000 1.119 167 L CA 1.451 56.024 54.840 -0.446 0.000 0.790 167 L CB -0.883 40.812 42.059 -0.608 0.000 0.919 167 L HN 0.552 nan 8.230 nan 0.000 0.443 168 G N -2.343 106.314 108.800 -0.238 0.000 2.192 168 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.193 168 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.193 168 G C 0.188 174.990 174.900 -0.163 0.000 0.999 168 G CA -0.149 44.848 45.100 -0.172 0.000 0.659 168 G HN 0.158 nan 8.290 nan 0.000 0.503 169 L N 0.992 122.100 121.223 -0.193 0.000 2.473 169 L HA 0.617 4.956 4.340 -0.001 0.000 0.268 169 L C 0.749 177.497 176.870 -0.203 0.000 1.215 169 L CA 0.473 55.195 54.840 -0.197 0.000 0.823 169 L CB 0.538 42.479 42.059 -0.197 0.000 1.099 169 L HN 0.261 nan 8.230 nan 0.000 0.483 170 E N -0.188 119.804 120.200 -0.347 0.000 2.340 170 E HA 0.760 5.109 4.350 -0.001 0.000 0.273 170 E C -0.499 175.847 176.600 -0.424 0.000 0.891 170 E CA -0.530 55.650 56.400 -0.366 0.000 0.757 170 E CB 2.272 31.746 29.700 -0.376 0.000 1.231 170 E HN 0.720 nan 8.360 nan 0.000 0.439 171 G N 0.255 108.945 108.800 -0.183 0.000 2.362 171 G HA2 0.498 4.457 3.960 -0.001 0.000 0.288 171 G HA3 0.498 4.457 3.960 -0.001 0.000 0.288 171 G C -1.688 173.195 174.900 -0.028 0.000 1.305 171 G CA -0.156 44.899 45.100 -0.076 0.000 0.910 171 G HN 0.794 nan 8.290 nan 0.000 0.518 172 A N -2.009 120.809 122.820 -0.003 0.000 2.467 172 A HA 0.851 5.170 4.320 -0.001 0.000 0.301 172 A C -0.428 177.168 177.584 0.020 0.000 1.126 172 A CA 0.150 52.187 52.037 -0.000 0.000 0.632 172 A CB 0.386 19.386 19.000 -0.001 0.000 1.331 172 A HN 2.068 nan 8.150 nan 0.000 0.482 173 V N 1.159 121.084 119.914 0.017 0.000 2.694 173 V HA 0.079 4.198 4.120 -0.001 0.000 0.306 173 V C 0.985 177.120 176.094 0.069 0.000 1.054 173 V CA 1.480 63.813 62.300 0.054 0.000 1.161 173 V CB 0.577 32.413 31.823 0.020 0.000 0.916 173 V HN 0.962 nan 8.190 nan 0.000 0.490 174 E N 2.050 122.338 120.200 0.147 0.000 2.414 174 E HA 0.185 4.534 4.350 -0.001 0.000 0.208 174 E C -0.797 175.738 176.600 -0.108 0.000 0.820 174 E CA 0.152 56.535 56.400 -0.028 0.000 1.143 174 E CB 0.870 30.476 29.700 -0.157 0.000 1.150 174 E HN 0.719 nan 8.360 nan 0.000 0.540 175 Y N 0.598 121.076 120.300 0.296 0.000 2.562 175 Y HA 0.467 5.017 4.550 -0.001 0.000 0.343 175 Y C -0.339 175.714 175.900 0.256 0.000 1.025 175 Y CA -0.942 57.340 58.100 0.303 0.000 1.082 175 Y CB 1.594 40.252 38.460 0.330 0.000 1.264 175 Y HN -0.372 nan 8.280 nan 0.000 0.478 176 K N 2.433 123.082 120.400 0.415 0.000 2.463 176 K HA 0.514 4.833 4.320 -0.001 0.000 0.255 176 K C -1.572 175.212 176.600 0.307 0.000 0.942 176 K CA -0.560 55.884 56.287 0.261 0.000 0.814 176 K CB 1.599 34.178 32.500 0.132 0.000 1.122 176 K HN 0.534 nan 8.250 nan 0.000 0.425 177 F N -0.020 120.007 119.950 0.129 0.000 2.611 177 F HA 0.807 5.334 4.527 -0.001 0.000 0.324 177 F C -1.045 174.794 175.800 0.065 0.000 1.061 177 F CA -1.380 56.674 58.000 0.089 0.000 0.954 177 F CB 1.201 40.238 39.000 0.062 0.000 1.301 177 F HN 0.397 nan 8.300 nan 0.000 0.482 178 A N 3.558 126.487 122.820 0.182 0.000 2.252 178 A HA 0.641 4.960 4.320 -0.001 0.000 0.309 178 A C -0.646 177.016 177.584 0.130 0.000 1.285 178 A CA -0.564 51.505 52.037 0.052 0.000 0.900 178 A CB -0.058 18.996 19.000 0.090 0.000 1.157 178 A HN 0.847 nan 8.150 nan 0.000 0.536 179 L N 3.037 124.236 121.223 -0.039 0.000 2.479 179 L HA 0.371 4.711 4.340 -0.001 0.000 0.249 179 L C -1.709 175.199 176.870 0.064 0.000 1.178 179 L CA -1.924 52.957 54.840 0.067 0.000 0.811 179 L CB 0.502 42.550 42.059 -0.018 0.000 1.187 179 L HN 0.441 nan 8.230 nan 0.000 0.480 180 P HA 0.124 nan 4.420 nan 0.000 0.271 180 P C 0.076 177.395 177.300 0.031 0.000 1.218 180 P CA 0.739 63.871 63.100 0.052 0.000 0.780 180 P CB 0.285 32.018 31.700 0.055 0.000 0.901 181 N N 0.398 119.113 118.700 0.027 0.000 2.909 181 N HA -0.158 4.582 4.740 -0.001 0.000 0.242 181 N C 1.084 176.601 175.510 0.011 0.000 0.975 181 N CA 1.702 54.763 53.050 0.018 0.000 0.921 181 N CB -2.254 36.243 38.487 0.016 0.000 1.112 181 N HN 1.075 nan 8.380 nan 0.000 0.581 182 G N -3.201 105.604 108.800 0.010 0.000 2.175 182 G HA2 0.330 4.290 3.960 -0.001 0.000 0.244 182 G HA3 0.330 4.290 3.960 -0.001 0.000 0.244 182 G C 0.651 175.541 174.900 -0.017 0.000 0.982 182 G CA 1.381 46.481 45.100 0.001 0.000 0.641 182 G HN 2.478 nan 8.290 nan 0.000 0.527 183 A N -0.331 122.474 122.820 -0.026 0.000 2.407 183 A HA 0.668 4.987 4.320 -0.001 0.000 0.248 183 A C 0.491 178.009 177.584 -0.109 0.000 1.082 183 A CA 0.463 52.468 52.037 -0.053 0.000 0.785 183 A CB 0.999 19.972 19.000 -0.045 0.000 1.020 183 A HN 1.142 nan 8.150 nan 0.000 0.489 184 V N 1.545 121.378 119.914 -0.135 0.000 2.435 184 V HA 0.558 4.678 4.120 -0.001 0.000 0.290 184 V C 0.930 176.823 176.094 -0.335 0.000 1.030 184 V CA 0.006 62.177 62.300 -0.215 0.000 0.881 184 V CB 1.577 33.326 31.823 -0.123 0.000 0.983 184 V HN 1.126 nan 8.190 nan 0.000 0.445 185 G N 2.130 110.505 108.800 -0.709 0.000 2.320 185 G HA2 0.513 4.472 3.960 -0.001 0.000 0.300 185 G HA3 0.513 4.472 3.960 -0.001 0.000 0.300 185 G C 0.155 174.852 174.900 -0.338 0.000 1.126 185 G CA -0.128 44.481 45.100 -0.818 0.000 0.896 185 G HN 0.795 nan 8.290 nan 0.000 0.436 186 T N 1.249 115.756 114.554 -0.078 0.000 3.331 186 T HA 0.487 4.837 4.350 -0.001 0.000 0.381 186 T C -2.430 172.336 174.700 0.111 0.000 1.656 186 T CA -1.976 60.158 62.100 0.058 0.000 1.453 186 T CB 1.463 70.343 68.868 0.020 0.000 1.066 186 T HN 0.317 nan 8.240 nan 0.000 0.655 187 P HA 0.254 nan 4.420 nan 0.000 0.268 187 P C -0.348 176.933 177.300 -0.031 0.000 1.204 187 P CA -0.275 62.866 63.100 0.069 0.000 0.768 187 P CB 1.106 32.914 31.700 0.180 0.000 0.842 188 V N 4.655 124.322 119.914 -0.411 0.000 2.435 188 V HA 0.389 4.509 4.120 -0.001 0.000 0.290 188 V C 0.264 175.901 176.094 -0.763 0.000 1.030 188 V CA -0.182 61.844 62.300 -0.457 0.000 0.881 188 V CB 0.398 31.874 31.823 -0.579 0.000 0.983 188 V HN 0.406 nan 8.190 nan 0.000 0.445 192 C N 0.288 119.694 119.300 0.176 0.000 3.722 192 C HA 0.442 4.902 4.460 -0.001 0.000 0.279 192 C C -0.090 174.973 174.990 0.121 0.000 1.819 192 C CA 0.294 59.371 59.018 0.097 0.000 1.744 192 C CB -1.586 26.187 27.740 0.055 0.000 3.247 192 C HN 0.943 nan 8.230 nan 0.000 0.549 193 N N -0.813 117.975 118.700 0.147 0.000 3.496 193 N HA 0.224 4.963 4.740 -0.001 0.000 0.331 193 N C -0.552 174.987 175.510 0.049 0.000 1.532 193 N CA -0.285 52.817 53.050 0.087 0.000 0.863 193 N CB -0.280 38.251 38.487 0.073 0.000 1.927 193 N HN -0.193 nan 8.380 nan 0.000 0.529 194 D N -0.814 119.596 120.400 0.017 0.000 2.371 194 D HA -0.018 4.621 4.640 -0.001 0.000 0.221 194 D C -0.032 176.257 176.300 -0.019 0.000 0.986 194 D CA 0.461 54.450 54.000 -0.019 0.000 0.899 194 D CB -0.040 40.750 40.800 -0.016 0.000 0.902 194 D HN 0.304 nan 8.370 nan 0.000 0.530 195 R N 0.892 121.399 120.500 0.013 0.000 2.401 195 R HA -0.033 4.307 4.340 -0.001 0.000 0.299 195 R C 1.679 178.010 176.300 0.051 0.000 1.064 195 R CA -0.246 55.870 56.100 0.028 0.000 1.000 195 R CB 0.397 30.718 30.300 0.036 0.000 0.973 195 R HN 0.100 nan 8.270 nan 0.000 0.438 196 H N 3.832 122.880 119.070 -0.036 0.000 2.267 196 H HA -0.216 4.340 4.556 -0.001 0.000 0.291 196 H C -0.408 175.007 175.328 0.145 0.000 1.094 196 H CA 2.567 58.612 56.048 -0.005 0.000 1.227 196 H CB 0.145 29.916 29.762 0.015 0.000 1.351 196 H HN 0.803 nan 8.280 nan 0.000 0.483 197 H N -3.620 115.622 119.070 0.287 0.000 2.930 197 H HA 0.472 5.028 4.556 -0.001 0.000 0.371 197 H C 0.149 175.606 175.328 0.214 0.000 1.169 197 H CA -0.308 55.884 56.048 0.240 0.000 1.157 197 H CB 1.480 31.418 29.762 0.294 0.000 1.789 197 H HN -0.109 nan 8.280 nan 0.000 0.547 198 S N 1.041 116.918 115.700 0.294 0.000 2.502 198 S HA 0.146 4.616 4.470 -0.001 0.000 0.215 198 S C -0.291 174.502 174.600 0.321 0.000 1.009 198 S CA -0.012 58.353 58.200 0.275 0.000 0.908 198 S CB 0.100 63.512 63.200 0.354 0.000 0.801 198 S HN 0.530 nan 8.310 nan 0.000 0.505 199 L N 0.591 122.007 121.223 0.321 0.000 2.513 199 L HA 0.791 5.131 4.340 -0.001 0.000 0.261 199 L C -1.640 175.231 176.870 0.001 0.000 0.945 199 L CA -0.307 54.656 54.840 0.205 0.000 0.848 199 L CB 1.495 43.675 42.059 0.202 0.000 1.334 199 L HN -0.050 nan 8.230 nan 0.000 0.407 200 A N 3.359 126.101 122.820 -0.130 0.000 2.556 200 A HA 0.977 5.297 4.320 -0.001 0.000 0.294 200 A C -1.482 175.916 177.584 -0.310 0.000 1.091 200 A CA -0.304 51.391 52.037 -0.570 0.000 0.704 200 A CB 1.329 19.737 19.000 -0.985 0.000 1.300 200 A HN 1.111 nan 8.150 nan 0.000 0.406 201 F N -2.526 117.234 119.950 -0.316 0.000 2.817 201 F HA 0.735 5.261 4.527 -0.001 0.000 0.317 201 F C 0.687 176.417 175.800 -0.117 0.000 1.168 201 F CA -0.471 57.436 58.000 -0.155 0.000 0.911 201 F CB 1.058 40.019 39.000 -0.065 0.000 1.337 201 F HN 1.805 nan 8.300 nan 0.000 0.464 202 G N 0.003 108.949 108.800 0.242 0.000 2.141 202 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.195 202 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.195 202 G C 0.100 175.094 174.900 0.157 0.000 1.012 202 G CA 0.135 45.338 45.100 0.172 0.000 0.696 202 G HN 1.923 nan 8.290 nan 0.000 0.508 203 V N -1.986 118.038 119.914 0.184 0.000 3.633 203 V HA 0.643 4.762 4.120 -0.001 0.000 0.283 203 V C 1.476 177.753 176.094 0.305 0.000 1.305 203 V CA 1.076 63.564 62.300 0.314 0.000 1.153 203 V CB -0.418 31.527 31.823 0.204 0.000 0.950 203 V HN 2.323 nan 8.190 nan 0.000 0.432 204 G N 1.017 109.920 108.800 0.171 0.000 2.447 204 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.220 204 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.220 204 G C -2.305 172.650 174.900 0.092 0.000 1.261 204 G CA -0.333 44.838 45.100 0.118 0.000 1.000 204 G HN 0.603 nan 8.290 nan 0.000 0.515 208 K N 0.240 120.646 120.400 0.011 0.000 2.350 208 K HA 0.567 4.887 4.320 -0.001 0.000 0.241 208 K C 0.475 177.036 176.600 -0.066 0.000 0.994 208 K CA -0.936 55.332 56.287 -0.031 0.000 0.839 208 K CB 2.298 34.768 32.500 -0.050 0.000 1.244 208 K HN -0.216 nan 8.250 nan 0.000 0.443 209 R N 0.328 120.766 120.500 -0.104 0.000 2.148 209 R HA 0.058 4.397 4.340 -0.001 0.000 0.227 209 R C 0.737 176.946 176.300 -0.152 0.000 1.103 209 R CA 1.035 57.074 56.100 -0.101 0.000 0.983 209 R CB 0.023 30.266 30.300 -0.094 0.000 0.874 209 R HN 0.470 nan 8.270 nan 0.000 0.451 210 I N 0.090 120.483 120.570 -0.294 0.000 2.509 210 I HA 0.092 4.261 4.170 -0.001 0.000 0.293 210 I C 0.204 176.148 176.117 -0.288 0.000 1.020 210 I CA -0.421 60.646 61.300 -0.388 0.000 1.088 210 I CB 1.913 39.470 38.000 -0.739 0.000 1.267 210 I HN -0.114 nan 8.210 nan 0.000 0.430 211 N N 5.050 123.717 118.700 -0.056 0.000 2.322 211 N HA 0.078 4.817 4.740 -0.001 0.000 0.186 211 N C -0.150 175.634 175.510 0.456 0.000 1.037 211 N CA 0.784 53.940 53.050 0.176 0.000 0.869 211 N CB 0.238 38.835 38.487 0.184 0.000 1.036 211 N HN 0.718 nan 8.380 nan 0.000 0.439 212 H N -1.813 117.479 119.070 0.371 0.000 2.990 212 H HA 0.486 5.042 4.556 -0.001 0.000 0.343 212 H C -1.549 174.060 175.328 0.469 0.000 1.270 212 H CA -0.972 55.418 56.048 0.571 0.000 1.118 212 H CB 0.927 30.992 29.762 0.506 0.000 1.861 212 H HN 0.161 nan 8.280 nan 0.000 0.544 216 E N 3.998 124.059 120.200 -0.231 0.000 2.176 216 E HA 0.517 4.867 4.350 -0.001 0.000 0.267 216 E C -1.817 174.743 176.600 -0.067 0.000 0.893 216 E CA -0.673 55.649 56.400 -0.130 0.000 0.761 216 E CB 1.503 31.151 29.700 -0.087 0.000 1.133 216 E HN 0.559 nan 8.360 nan 0.000 0.409 217 Y N 1.527 121.922 120.300 0.158 0.000 2.320 217 Y HA 0.074 4.624 4.550 -0.001 0.000 0.324 217 Y C 1.899 177.945 175.900 0.244 0.000 1.190 217 Y CA -0.141 58.039 58.100 0.132 0.000 1.215 217 Y CB 1.641 40.189 38.460 0.147 0.000 1.221 217 Y HN 0.636 nan 8.280 nan 0.000 0.486 218 T N -2.230 112.563 114.554 0.398 0.000 2.904 218 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 218 T C 0.115 175.142 174.700 0.545 0.000 1.059 218 T CA 1.044 63.378 62.100 0.389 0.000 1.137 218 T CB -0.359 68.730 68.868 0.368 0.000 0.879 218 T HN 0.508 nan 8.240 nan 0.000 0.467 219 H N 0.362 119.625 119.070 0.322 0.000 2.481 219 H HA 0.523 5.079 4.556 -0.001 0.000 0.333 219 H C 0.627 175.825 175.328 -0.216 0.000 1.066 219 H CA -1.244 54.854 56.048 0.084 0.000 1.209 219 H CB 1.647 31.411 29.762 0.003 0.000 1.445 219 H HN -0.020 nan 8.280 nan 0.000 0.488 220 L N 1.834 122.614 121.223 -0.737 0.000 2.127 220 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 220 L C 1.139 177.690 176.870 -0.531 0.000 1.089 220 L CA 1.852 56.084 54.840 -1.012 0.000 0.757 220 L CB -0.276 40.934 42.059 -1.414 0.000 0.899 220 L HN 0.647 nan 8.230 nan 0.000 0.434 221 D N -0.427 119.645 120.400 -0.547 0.000 2.264 221 D HA -0.148 4.492 4.640 -0.001 0.000 0.208 221 D C 1.682 177.709 176.300 -0.455 0.000 0.966 221 D CA 1.022 54.591 54.000 -0.718 0.000 0.864 221 D CB -0.070 39.822 40.800 -1.514 0.000 0.933 221 D HN 0.453 nan 8.370 nan 0.000 0.499 222 D N -0.163 120.037 120.400 -0.333 0.000 2.234 222 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 222 D C 2.104 178.063 176.300 -0.570 0.000 0.962 222 D CA 0.093 53.838 54.000 -0.425 0.000 0.855 222 D CB 0.072 40.405 40.800 -0.779 0.000 0.951 222 D HN 0.159 nan 8.370 nan 0.000 0.500 223 L N 0.889 121.904 121.223 -0.348 0.000 2.056 223 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 223 L C 2.171 179.114 176.870 0.122 0.000 1.078 223 L CA 1.849 56.733 54.840 0.073 0.000 0.749 223 L CB -0.838 41.377 42.059 0.259 0.000 0.901 223 L HN 0.007 nan 8.230 nan 0.000 0.433 224 G N -1.786 106.998 108.800 -0.027 0.000 2.418 224 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.217 224 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.217 224 G C 1.605 176.545 174.900 0.066 0.000 1.158 224 G CA 0.963 46.050 45.100 -0.022 0.000 0.771 224 G HN 0.511 nan 8.290 nan 0.000 0.545 225 Y N 1.752 122.033 120.300 -0.032 0.000 2.128 225 Y HA -0.082 4.468 4.550 -0.001 0.000 0.284 225 Y C 3.028 178.953 175.900 0.041 0.000 1.154 225 Y CA 1.743 59.858 58.100 0.025 0.000 1.149 225 Y CB -0.142 38.355 38.460 0.062 0.000 0.976 225 Y HN 0.269 nan 8.280 nan 0.000 0.505 226 A N -0.479 122.528 122.820 0.312 0.000 1.845 226 A HA -0.279 4.040 4.320 -0.001 0.000 0.215 226 A C 2.251 179.991 177.584 0.259 0.000 1.195 226 A CA 1.857 54.093 52.037 0.333 0.000 0.616 226 A CB -1.523 17.754 19.000 0.461 0.000 0.832 226 A HN 0.712 nan 8.150 nan 0.000 0.443 227 H N -0.166 118.954 119.070 0.084 0.000 2.357 227 H HA -0.191 4.365 4.556 -0.001 0.000 0.296 227 H C 1.522 176.728 175.328 -0.203 0.000 1.108 227 H CA 2.235 58.076 56.048 -0.345 0.000 1.273 227 H CB -0.110 29.312 29.762 -0.567 0.000 1.367 227 H HN 0.409 nan 8.280 nan 0.000 0.498 228 D N 0.327 120.690 120.400 -0.061 0.000 2.117 228 D HA -0.095 4.544 4.640 -0.001 0.000 0.198 228 D C 2.672 178.890 176.300 -0.136 0.000 0.982 228 D CA 0.546 54.477 54.000 -0.114 0.000 0.828 228 D CB -0.302 40.419 40.800 -0.131 0.000 0.967 228 D HN 0.352 nan 8.370 nan 0.000 0.464 229 L N 0.020 121.185 121.223 -0.098 0.000 2.056 229 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 229 L C 2.464 179.307 176.870 -0.045 0.000 1.078 229 L CA 0.496 55.299 54.840 -0.062 0.000 0.749 229 L CB -0.213 41.850 42.059 0.007 0.000 0.901 229 L HN -0.041 nan 8.230 nan 0.000 0.433 230 V N -0.302 119.592 119.914 -0.033 0.000 2.332 230 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 230 V C 2.698 178.736 176.094 -0.092 0.000 1.055 230 V CA 1.585 63.873 62.300 -0.019 0.000 1.038 230 V CB -0.615 31.254 31.823 0.076 0.000 0.651 230 V HN 0.424 nan 8.190 nan 0.000 0.450 231 R N -0.289 120.094 120.500 -0.196 0.000 2.096 231 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 231 R C 2.236 178.474 176.300 -0.102 0.000 1.127 231 R CA 1.507 57.502 56.100 -0.176 0.000 0.968 231 R CB -0.632 29.532 30.300 -0.226 0.000 0.861 231 R HN 0.632 nan 8.270 nan 0.000 0.440 232 Q N 0.604 120.349 119.800 -0.092 0.000 2.119 232 Q HA -0.106 4.234 4.340 -0.001 0.000 0.201 232 Q C 1.455 177.425 176.000 -0.050 0.000 0.972 232 Q CA 1.191 56.952 55.803 -0.069 0.000 0.847 232 Q CB 0.246 28.940 28.738 -0.074 0.000 0.903 232 Q HN 0.365 nan 8.270 nan 0.000 0.433 233 Q N -0.380 119.394 119.800 -0.042 0.000 2.360 233 Q HA 0.036 4.375 4.340 -0.001 0.000 0.202 233 Q C -0.260 175.722 176.000 -0.031 0.000 0.915 233 Q CA 0.106 55.891 55.803 -0.030 0.000 0.943 233 Q CB 0.576 29.304 28.738 -0.016 0.000 1.064 233 Q HN 0.269 nan 8.270 nan 0.000 0.511 234 K N -0.040 120.337 120.400 -0.038 0.000 3.274 234 K HA -0.190 4.129 4.320 -0.001 0.000 0.300 234 K C -0.306 176.278 176.600 -0.028 0.000 1.230 234 K CA 0.383 56.649 56.287 -0.036 0.000 0.884 234 K CB -1.700 30.781 32.500 -0.032 0.000 1.242 234 K HN 0.272 nan 8.250 nan 0.000 0.467 235 I N 2.428 122.987 120.570 -0.019 0.000 2.692 235 I HA -0.060 4.110 4.170 -0.001 0.000 0.284 235 I C 0.788 176.912 176.117 0.011 0.000 1.159 235 I CA 0.012 61.309 61.300 -0.005 0.000 1.423 235 I CB 0.307 38.325 38.000 0.030 0.000 1.380 235 I HN 0.014 nan 8.210 nan 0.000 0.580 236 D N 6.057 126.461 120.400 0.007 0.000 2.434 236 D HA 0.063 4.702 4.640 -0.001 0.000 0.252 236 D C -0.347 176.000 176.300 0.078 0.000 1.185 236 D CA 0.158 54.174 54.000 0.028 0.000 0.886 236 D CB 0.920 41.729 40.800 0.015 0.000 1.148 236 D HN 0.045 nan 8.370 nan 0.000 0.483 237 V N 3.036 123.004 119.914 0.091 0.000 2.334 237 V HA 0.042 4.162 4.120 -0.001 0.000 0.267 237 V C 1.562 177.736 176.094 0.133 0.000 1.040 237 V CA -0.284 62.113 62.300 0.162 0.000 0.866 237 V CB 1.225 33.144 31.823 0.160 0.000 1.019 237 V HN 0.642 nan 8.190 nan 0.000 0.468 238 T N 5.375 120.014 114.554 0.142 0.000 2.978 238 T HA 0.230 4.580 4.350 -0.001 0.000 0.262 238 T C 0.457 175.190 174.700 0.056 0.000 1.063 238 T CA 0.965 63.113 62.100 0.080 0.000 1.140 238 T CB -0.088 68.815 68.868 0.058 0.000 0.886 238 T HN 0.386 nan 8.240 nan 0.000 0.470 239 L N 2.200 123.495 121.223 0.120 0.000 2.406 239 L HA 0.463 4.803 4.340 -0.001 0.000 0.272 239 L C -0.199 176.845 176.870 0.291 0.000 0.980 239 L CA -0.931 53.975 54.840 0.110 0.000 0.831 239 L CB 2.283 44.262 42.059 -0.135 0.000 1.253 239 L HN 0.068 nan 8.230 nan 0.000 0.406 240 Q N 1.621 121.570 119.800 0.249 0.000 2.584 240 Q HA 0.259 4.599 4.340 -0.001 0.000 0.235 240 Q C -0.089 176.120 176.000 0.348 0.000 1.079 240 Q CA -0.195 55.770 55.803 0.270 0.000 0.977 240 Q CB 0.965 29.803 28.738 0.167 0.000 1.293 240 Q HN 0.442 nan 8.270 nan 0.000 0.553 241 I N 0.998 121.714 120.570 0.242 0.000 2.906 241 I HA -0.031 4.139 4.170 -0.001 0.000 0.302 241 I C 0.812 176.931 176.117 0.003 0.000 1.220 241 I CA 0.998 62.393 61.300 0.159 0.000 1.441 241 I CB -0.178 37.816 38.000 -0.011 0.000 1.336 241 I HN 0.685 nan 8.210 nan 0.000 0.565 242 G N 5.761 114.382 108.800 -0.297 0.000 2.428 242 G HA2 0.403 4.362 3.960 -0.001 0.000 0.304 242 G HA3 0.403 4.362 3.960 -0.001 0.000 0.304 242 G C -1.707 172.350 174.900 -1.404 0.000 1.303 242 G CA -0.780 43.667 45.100 -1.087 0.000 0.825 242 G HN 0.440 nan 8.290 nan 0.000 0.484 243 K N 0.433 119.879 120.400 -1.591 0.000 2.443 243 K HA 0.413 4.732 4.320 -0.001 0.000 0.252 243 K C -0.965 175.290 176.600 -0.574 0.000 0.933 243 K CA -0.840 54.907 56.287 -0.900 0.000 0.792 243 K CB 1.454 33.485 32.500 -0.781 0.000 1.185 243 K HN 0.573 nan 8.250 nan 0.000 0.425 244 H N 0.678 119.685 119.070 -0.104 0.000 2.551 244 H HA 0.077 4.633 4.556 -0.001 0.000 0.358 244 H C 0.756 175.975 175.328 -0.182 0.000 1.151 244 H CA 0.042 56.061 56.048 -0.048 0.000 1.374 244 H CB 1.711 31.493 29.762 0.033 0.000 1.473 244 H HN 0.596 nan 8.280 nan 0.000 0.574 245 S N 1.440 117.081 115.700 -0.099 0.000 2.428 245 S HA -0.152 4.317 4.470 -0.001 0.000 0.230 245 S C 1.795 175.894 174.600 -0.834 0.000 1.014 245 S CA 1.053 58.971 58.200 -0.470 0.000 0.957 245 S CB 0.056 62.886 63.200 -0.617 0.000 0.784 245 S HN 0.683 nan 8.310 nan 0.000 0.499 246 N N 3.008 121.264 118.700 -0.741 0.000 2.124 246 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 246 N C 0.952 176.109 175.510 -0.588 0.000 1.045 246 N CA 1.842 54.527 53.050 -0.609 0.000 0.846 246 N CB -1.068 37.101 38.487 -0.531 0.000 1.020 246 N HN 0.436 nan 8.380 nan 0.000 0.432 247 D N -0.418 119.550 120.400 -0.719 0.000 2.347 247 D HA -0.044 4.596 4.640 -0.001 0.000 0.213 247 D C -0.268 175.914 176.300 -0.197 0.000 0.985 247 D CA 0.083 53.737 54.000 -0.577 0.000 0.879 247 D CB -0.706 39.872 40.800 -0.370 0.000 0.919 247 D HN 0.513 nan 8.370 nan 0.000 0.526 248 E N -0.645 119.462 120.200 -0.154 0.000 2.294 248 E HA -0.221 4.129 4.350 -0.001 0.000 0.228 248 E C -0.450 176.106 176.600 -0.073 0.000 1.253 248 E CA 0.390 56.733 56.400 -0.096 0.000 0.716 248 E CB -1.634 28.025 29.700 -0.067 0.000 1.184 248 E HN 0.561 nan 8.360 nan 0.000 0.374 249 A N 0.727 123.517 122.820 -0.050 0.000 2.306 249 A HA 0.571 4.891 4.320 -0.001 0.000 0.314 249 A C -0.177 177.411 177.584 0.006 0.000 1.164 249 A CA -0.640 51.381 52.037 -0.027 0.000 0.822 249 A CB 0.905 19.908 19.000 0.005 0.000 1.130 249 A HN 0.206 nan 8.150 nan 0.000 0.496 250 L N 3.171 124.450 121.223 0.094 0.000 2.342 250 L HA 0.502 4.841 4.340 -0.001 0.000 0.285 250 L C 0.497 177.485 176.870 0.196 0.000 1.095 250 L CA 0.912 55.846 54.840 0.157 0.000 0.843 250 L CB 0.192 42.456 42.059 0.343 0.000 1.201 250 L HN 0.866 nan 8.230 nan 0.000 0.445 251 T N 1.718 116.374 114.554 0.170 0.000 2.883 251 T HA 0.735 5.085 4.350 -0.001 0.000 0.301 251 T C -0.595 174.329 174.700 0.373 0.000 1.158 251 T CA -0.718 61.503 62.100 0.201 0.000 1.007 251 T CB 1.440 70.323 68.868 0.025 0.000 1.186 251 T HN 0.381 nan 8.240 nan 0.000 0.499 252 F N -0.524 119.496 119.950 0.116 0.000 2.603 252 F HA 0.845 5.372 4.527 -0.001 0.000 0.317 252 F C -1.859 173.956 175.800 0.025 0.000 1.066 252 F CA -1.794 56.315 58.000 0.181 0.000 0.941 252 F CB 1.297 40.464 39.000 0.278 0.000 1.291 252 F HN 0.610 nan 8.300 nan 0.000 0.472 253 Y N 1.586 121.942 120.300 0.094 0.000 2.352 253 Y HA 0.592 5.142 4.550 -0.001 0.000 0.339 253 Y C 0.201 176.175 175.900 0.123 0.000 0.992 253 Y CA -0.713 57.380 58.100 -0.012 0.000 1.100 253 Y CB 1.808 40.235 38.460 -0.055 0.000 1.192 253 Y HN 1.107 nan 8.280 nan 0.000 0.458 254 C N 0.536 119.967 119.300 0.219 0.000 3.171 254 C HA 0.953 5.413 4.460 -0.001 0.000 0.308 254 C C -0.158 174.918 174.990 0.143 0.000 1.334 254 C CA -1.247 57.908 59.018 0.229 0.000 1.473 254 C CB 0.673 28.597 27.740 0.307 0.000 1.866 254 C HN 1.057 nan 8.230 nan 0.000 0.465 255 A N 2.551 125.400 122.820 0.048 0.000 2.401 255 A HA 0.598 4.918 4.320 -0.001 0.000 0.259 255 A C 0.248 177.581 177.584 -0.418 0.000 1.103 255 A CA -0.061 51.906 52.037 -0.118 0.000 0.789 255 A CB -0.124 18.811 19.000 -0.109 0.000 1.035 255 A HN 1.210 nan 8.150 nan 0.000 0.491 256 N N 1.667 119.907 118.700 -0.767 0.000 2.502 256 N HA 0.564 5.304 4.740 -0.001 0.000 0.280 256 N C -2.678 172.035 175.510 -1.329 0.000 1.223 256 N CA -2.098 49.954 53.050 -1.665 0.000 0.966 256 N CB 0.289 37.568 38.487 -2.014 0.000 1.203 256 N HN 0.134 nan 8.380 nan 0.000 0.565 257 P HA 0.072 nan 4.420 nan 0.000 0.234 257 P C 0.001 176.999 177.300 -0.505 0.000 1.167 257 P CA 0.842 63.310 63.100 -1.052 0.000 0.763 257 P CB 0.206 31.124 31.700 -1.303 0.000 0.835 258 S N -1.311 114.195 115.700 -0.324 0.000 2.597 258 S HA 0.332 4.802 4.470 -0.001 0.000 0.224 258 S C 1.577 176.250 174.600 0.122 0.000 0.955 258 S CA 0.452 58.736 58.200 0.140 0.000 0.933 258 S CB -0.594 62.938 63.200 0.552 0.000 0.788 258 S HN 0.313 nan 8.310 nan 0.000 0.488 259 G N 1.697 110.448 108.800 -0.082 0.000 2.184 259 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.264 259 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.264 259 G C 0.087 175.084 174.900 0.162 0.000 0.975 259 G CA 0.473 45.586 45.100 0.022 0.000 0.642 259 G HN 0.572 nan 8.290 nan 0.000 0.536 260 W N -0.589 120.735 121.300 0.039 0.000 2.767 260 W HA 0.809 5.468 4.660 -0.001 0.000 0.375 260 W C -0.210 176.394 176.519 0.141 0.000 1.461 260 W CA -1.840 55.573 57.345 0.113 0.000 1.415 260 W CB 0.290 29.853 29.460 0.171 0.000 1.581 260 W HN 0.032 nan 8.180 nan 0.000 0.672 261 L N 0.963 122.490 121.223 0.507 0.000 2.307 261 L HA 0.313 4.652 4.340 -0.001 0.000 0.282 261 L C -0.682 176.516 176.870 0.546 0.000 1.051 261 L CA -0.393 54.685 54.840 0.397 0.000 0.804 261 L CB 0.754 43.087 42.059 0.457 0.000 1.197 261 L HN 0.240 nan 8.230 nan 0.000 0.431 262 W N 1.747 123.070 121.300 0.039 0.000 2.512 262 W HA 0.379 5.039 4.660 -0.001 0.000 0.335 262 W C 0.179 176.623 176.519 -0.125 0.000 1.088 262 W CA -0.788 56.568 57.345 0.019 0.000 1.236 262 W CB 1.191 30.676 29.460 0.041 0.000 1.307 262 W HN 0.393 nan 8.180 nan 0.000 0.567 263 E N 4.146 124.275 120.200 -0.119 0.000 2.795 263 E HA 0.289 4.638 4.350 -0.001 0.000 0.226 263 E C -2.374 173.950 176.600 -0.460 0.000 1.088 263 E CA -2.102 53.992 56.400 -0.511 0.000 0.812 263 E CB 0.956 30.151 29.700 -0.842 0.000 1.328 263 E HN -0.076 nan 8.360 nan 0.000 0.410 264 P HA 0.180 nan 4.420 nan 0.000 0.268 264 P C -0.308 176.885 177.300 -0.177 0.000 1.204 264 P CA 0.038 62.956 63.100 -0.303 0.000 0.768 264 P CB 1.262 32.841 31.700 -0.202 0.000 0.842 265 G N 0.957 109.748 108.800 -0.014 0.000 2.695 265 G HA2 0.560 4.520 3.960 -0.001 0.000 0.290 265 G HA3 0.560 4.520 3.960 -0.001 0.000 0.290 265 G C -2.592 172.489 174.900 0.303 0.000 1.410 265 G CA -0.663 44.513 45.100 0.125 0.000 0.844 265 G HN 0.505 nan 8.290 nan 0.000 0.478 266 W N -0.357 121.008 121.300 0.108 0.000 3.022 266 W HA 0.537 5.196 4.660 -0.001 0.000 0.335 266 W C 0.619 177.171 176.519 0.055 0.000 1.133 266 W CA 0.139 57.546 57.345 0.103 0.000 1.219 266 W CB 1.905 31.438 29.460 0.123 0.000 1.409 266 W HN 1.794 nan 8.180 nan 0.000 0.507 267 G N 2.632 110.817 108.800 -1.025 0.000 2.132 267 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.234 267 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.234 267 G C 0.168 174.765 174.900 -0.504 0.000 0.989 267 G CA 0.068 44.449 45.100 -1.198 0.000 0.676 267 G HN 0.859 nan 8.290 nan 0.000 0.522 268 S N 0.019 115.539 115.700 -0.300 0.000 2.568 268 S HA 0.511 4.981 4.470 -0.001 0.000 0.282 268 S C 1.204 175.724 174.600 -0.133 0.000 1.338 268 S CA 0.703 58.810 58.200 -0.156 0.000 1.045 268 S CB 0.308 63.457 63.200 -0.085 0.000 0.873 268 S HN 0.947 nan 8.310 nan 0.000 0.516 269 R N 3.244 123.706 120.500 -0.064 0.000 2.700 269 R HA 0.719 5.059 4.340 -0.001 0.000 0.253 269 R C -2.883 173.436 176.300 0.031 0.000 1.091 269 R CA -2.021 54.062 56.100 -0.029 0.000 1.104 269 R CB -0.560 29.732 30.300 -0.013 0.000 1.202 269 R HN 0.307 nan 8.270 nan 0.000 0.532 270 P HA 0.114 nan 4.420 nan 0.000 0.274 270 P C -0.893 176.364 177.300 -0.073 0.000 1.237 270 P CA -0.415 62.659 63.100 -0.043 0.000 0.793 270 P CB 0.740 32.400 31.700 -0.067 0.000 0.977 271 A N 3.270 125.908 122.820 -0.303 0.000 2.477 271 A HA 0.373 4.693 4.320 -0.001 0.000 0.246 271 A C -1.934 175.474 177.584 -0.294 0.000 1.078 271 A CA -0.873 50.841 52.037 -0.538 0.000 0.770 271 A CB -1.484 16.929 19.000 -0.979 0.000 1.011 271 A HN 0.428 nan 8.150 nan 0.000 0.494 272 P HA 0.140 nan 4.420 nan 0.000 0.266 272 P C 0.973 178.223 177.300 -0.083 0.000 1.193 272 P CA 0.631 63.690 63.100 -0.068 0.000 0.770 272 P CB 0.573 32.270 31.700 -0.006 0.000 0.836 273 A N 2.318 125.108 122.820 -0.050 0.000 1.986 273 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 273 A C 0.883 178.462 177.584 -0.008 0.000 1.171 273 A CA 1.496 53.514 52.037 -0.031 0.000 0.640 273 A CB -0.605 18.384 19.000 -0.019 0.000 0.811 273 A HN 0.695 nan 8.150 nan 0.000 0.451 274 Q N -1.622 118.172 119.800 -0.010 0.000 2.456 274 Q HA 0.539 4.878 4.340 -0.001 0.000 0.283 274 Q C -1.303 174.692 176.000 -0.008 0.000 1.084 274 Q CA -1.130 54.672 55.803 -0.001 0.000 0.801 274 Q CB 0.835 29.570 28.738 -0.005 0.000 1.434 274 Q HN 0.086 nan 8.270 nan 0.000 0.419 275 Q N 1.040 120.837 119.800 -0.005 0.000 2.330 275 Q HA 0.129 4.469 4.340 -0.001 0.000 0.279 275 Q C -1.099 174.866 176.000 -0.058 0.000 1.024 275 Q CA 1.139 56.931 55.803 -0.018 0.000 0.900 275 Q CB 0.630 29.361 28.738 -0.011 0.000 1.221 275 Q HN 0.535 nan 8.270 nan 0.000 0.396 276 E N 1.865 121.993 120.200 -0.121 0.000 2.392 276 E HA 0.405 4.754 4.350 -0.001 0.000 0.269 276 E C -1.058 175.276 176.600 -0.442 0.000 0.924 276 E CA -0.899 55.333 56.400 -0.281 0.000 0.784 276 E CB 1.597 31.072 29.700 -0.375 0.000 1.292 276 E HN 0.745 nan 8.360 nan 0.000 0.447 277 H N -0.123 118.539 119.070 -0.680 0.000 2.865 277 H HA 0.475 5.030 4.556 -0.001 0.000 0.372 277 H C -1.547 173.274 175.328 -0.844 0.000 1.173 277 H CA -0.706 54.904 56.048 -0.729 0.000 1.147 277 H CB 0.976 30.560 29.762 -0.297 0.000 1.805 277 H HN 0.541 nan 8.280 nan 0.000 0.553 278 Y N 0.240 120.409 120.300 -0.217 0.000 2.605 278 Y HA 0.328 4.878 4.550 -0.001 0.000 0.343 278 Y C 0.812 176.770 175.900 0.097 0.000 1.036 278 Y CA -1.086 56.926 58.100 -0.148 0.000 1.065 278 Y CB 2.228 40.585 38.460 -0.171 0.000 1.288 278 Y HN 0.409 nan 8.280 nan 0.000 0.481 279 L N 0.926 122.321 121.223 0.287 0.000 2.664 279 L HA 0.408 4.748 4.340 -0.001 0.000 0.233 279 L C -0.135 176.916 176.870 0.301 0.000 1.113 279 L CA 0.150 55.160 54.840 0.284 0.000 0.896 279 L CB 0.281 42.445 42.059 0.175 0.000 1.163 279 L HN 0.702 nan 8.230 nan 0.000 0.497 280 R N -2.529 118.173 120.500 0.335 0.000 2.765 280 R HA 0.326 4.665 4.340 -0.001 0.000 0.277 280 R C -1.789 174.640 176.300 0.214 0.000 1.028 280 R CA -0.947 55.289 56.100 0.226 0.000 0.860 280 R CB 0.510 30.895 30.300 0.142 0.000 1.270 280 R HN -0.314 nan 8.270 nan 0.000 0.484 281 D N 0.511 120.980 120.400 0.115 0.000 2.360 281 D HA 0.232 4.872 4.640 -0.001 0.000 0.242 281 D C 1.146 177.456 176.300 0.017 0.000 1.184 281 D CA -0.361 53.673 54.000 0.057 0.000 0.930 281 D CB 0.729 41.531 40.800 0.003 0.000 1.161 281 D HN 0.534 nan 8.370 nan 0.000 0.447 282 I N -0.137 120.404 120.570 -0.047 0.000 2.193 282 I HA -0.049 4.121 4.170 -0.001 0.000 0.240 282 I C 0.668 176.872 176.117 0.145 0.000 1.084 282 I CA 1.036 62.357 61.300 0.036 0.000 1.365 282 I CB -0.161 37.869 38.000 0.050 0.000 1.064 282 I HN 0.367 nan 8.210 nan 0.000 0.410 283 F N -1.190 118.698 119.950 -0.103 0.000 2.741 283 F HA 0.677 5.203 4.527 -0.001 0.000 0.311 283 F C 0.049 175.743 175.800 -0.177 0.000 1.149 283 F CA -0.550 57.389 58.000 -0.103 0.000 0.930 283 F CB 0.228 39.180 39.000 -0.080 0.000 1.312 283 F HN 0.141 nan 8.300 nan 0.000 0.450 284 G N 0.929 109.770 108.800 0.070 0.000 2.547 284 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.271 284 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.271 284 G C -0.190 174.668 174.900 -0.070 0.000 1.209 284 G CA 0.681 45.762 45.100 -0.031 0.000 0.959 284 G HN 2.142 nan 8.290 nan 0.000 0.563 285 H N 0.238 119.268 119.070 -0.067 0.000 2.776 285 H HA -0.143 4.413 4.556 -0.001 0.000 0.300 285 H C 0.531 175.837 175.328 -0.037 0.000 1.161 285 H CA 1.418 57.428 56.048 -0.063 0.000 1.147 285 H CB -2.122 27.535 29.762 -0.176 0.000 1.366 285 H HN 0.819 nan 8.280 nan 0.000 0.397 286 D N 0.877 121.342 120.400 0.110 0.000 2.455 286 D HA 0.087 4.727 4.640 -0.001 0.000 0.241 286 D C 1.108 177.442 176.300 0.057 0.000 1.138 286 D CA -0.074 53.966 54.000 0.068 0.000 0.877 286 D CB 0.632 41.471 40.800 0.065 0.000 1.187 286 D HN 0.289 nan 8.370 nan 0.000 0.451 287 N N 0.000 118.716 118.700 0.027 0.000 1.763 287 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 287 N CA 0.000 53.056 53.050 0.010 0.000 0.885 287 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667